Re: [QE-users] gipaw + hubbard + qe-7.2 question

[Iurii Timrov via users]

Dear Randy,


Are you using the new Hubbard input syntax (see q-e/Doc/Hubbard_input)?


Greetings,

Iurii



From: users  on behalf of Davide 
Ceresoli 
Sent: Sunday, November 5, 2023 2:15:59 PM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] gipaw + hubbard + qe-7.2 question

Dear Randall,
it should work with DFT+U. Please, send the input files,
I'll have a look.

Best,
D.

On 11/4/23 15:53, Randall Hall wrote:
> Greetings,
> I am trying to use gipaw to calculate the g-tensor for a system with Zn atoms
> using DFT + U and QE 7.2.  If I use the Hubbard U I get a segmentation error 
> at
> line 389 in orthoatwfc.f90.  If I do not use DFT+U the job runs fine.  I can
> send input/output files, but before I go further — should gipaw work with DFT 
> + U?
> Randy
>
> Randall Hall (he/him/his)
> Lillian L.Y. Wang Yin, Ph.D. Endowed Professor of Chemistry
> Dominican University of California
> randall.h...@dominican.edu 
> 220 Science Center
> Phone: 415-482-1911
> Fax: 415-482-1972
>
>
>
>
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Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

[Iurii Timrov via users]

Dear Yuwei,


This is very basic. I recommend you to check this QE school: 
https://www.youtube.com/watch?v=_AfmMHnwDew


One way how to do it is to plot the density of states and see whether there is 
band gap.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of 马雨薇 

Sent: Wednesday, October 11, 2023 3:19:12 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

Dear Iurii,
  Thank you very much for your patience in answering my questions.
  I have one last question. What are the signs from the vc-relax output file to 
check and verify that the system is relaxed to a non-metallic ground state? 
Could you please advise me again? Thank you very much.
 Yours sincerely,
 Yuwei Ma.
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Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

[Iurii Timrov via users]

Dear Yuwei,


> If the metal system is optimized first (vc-relax), then scf, lanczos.x and 
> spectrum.x. The absorption spectrum calculated at this point is not the 
> absorption spectrum of the metal, right? Because the metal has relaxed into a 
> nonmetallic state. Is that right?


You need to check your output files and verify whether the system relaxed to 
the non-metallic ground state.


> If I want to use Quantum espresso to calculate the absorption spectrum of a 
> metal are there any other modules or methods? I am very much looking forward 
> to your reply.


I guess you can try Yambo. It is interfaced with QE. But I am not aware whether 
the absorption spectroscopy within TDDFT in Yambo is implemented for metals. 
You can check.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of 马雨薇 

Sent: Wednesday, October 11, 2023 3:01:07 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

Dear Iurii,
  Thank you very much for your reply.
  If the metal system is optimized first (vc-relax), then scf, lanczos.x and 
spectrum.x. The absorption spectrum calculated at this point is not the 
absorption spectrum of the metal, right? Because the metal has relaxed into a 
nonmetallic state. Is that right? If I want to use Quantum espresso to 
calculate the absorption spectrum of a metal are there any other modules or 
methods? I am very much looking forward to your reply.
 Yours sincerely,
 Yuwei Ma.
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Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

[Iurii Timrov via users]

Dear Yuwei,


> But the system containing the metal suggests that the module does not extend 
> to the metal. Can the absorption spectrum of the metal be calculated by 
> Quantum Espresso?


Absorption spectroscopy using TDDFPT in QE (turbo_lanczos.x and 
turbo_davidson.x) is not implemented for metallic ground states.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of 马雨薇 

Sent: Wednesday, October 11, 2023 2:28:43 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

Hello all,
  I am a first-year graduate student at Lanzhou University in China.
  I am writing to ask you about TDDFT calculation in QE. So I'm sorry for the 
trouble. When I calculate the system with only carbon atoms, I can start from 
the scf calculation, and then do the lanczos iteration, and the spectrum in the 
last step can be calculated normally. But the system containing the metal 
suggests that the module does not extend to the metal. Can the absorption 
spectrum of the metal be calculated by Quantum Espresso? However, I found that 
the system containing metal was optimized from vc-relax, and then scf, lanczos, 
spectrum, etc., could be calculated normally. What is the reason for this?
 I'm looking forward to your reply. Thank you in advance.
 Best wishes!
 Yours sincerely,
 Yuwei Ma.
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Re: [QE-users] Self-consistent calculation of Hubbard U parameter diverges

[Iurii Timrov via users]

Dear Dorde,


The electronic configuration of Lu is [Xe] 
4f14 5d1 6s2


You are using QE v6.8 with the old Hubbard input syntax. The Hubbard manifold 
is hard-coded in this version and it is 4f for Lu (hubbard_l = 3). So you are 
trying to compute U for the 4f shell which is fully occupied.


The HP code is based on linear-response theory (DFPT to 1st order) which can be 
used for open shells only. If you try to use it for closed shells (like you 
do), the U parameter will diverge in the self-consistent cycle. This is indeed 
what you observe. Please have a look at this paper: K. Yu and E.A. Carter, J. 
Chem. Phys. 140, 121105 (2014).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Dorde 
DANGIC 
Sent: Wednesday, October 11, 2023 9:57:58 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Self-consistent calculation of Hubbard U parameter diverges

Dear all,

I have tried to calculate the Hubbard U parameter self-consistently using hp.x 
code distributed with quantum-espresso software. In my calculations, the 
estimate of the U parameter constantly increases with each iteration. I started 
with a value of 0.0001 in the 0th iteration, relaxed the structure, and ran scf 
calculation followed by hp.x calculation. The first estimate of the U parameter 
is 25.6456 eV. I ran the second iteration with this value (relaxed the 
structure and ran scf.x/hp.x) and got the second estimate of 116.1282 eV. On 
the third iteration, U was 1073.3687 eV. I tried calculations with 
'ortho-atomic' and 'atomic' projections. I tried calculations with the 
different starting U. I always get the divergence of the U parameter. I am 
using v.6.8 version of quantum-espresso. I attached pw.in and hp.in. Am I doing 
something wrong? If not, what could be the reason for this behavior?

pw.in:

&control
prefix = 'LuH'
calculation = "scf"
tprnfor = .true.
tstress = .true.
outdir='./'
pseudo_dir='/scratch/djordjedangic/LuNH/'
&end
&system
ibrav = 0
nat   = 4
ntyp  = 2
ecutwfc   = 100.0
occupations   = 'smearing'
smearing  = 'gaussian'
degauss = 0.015
input_dft = 'pbe'
lda_plus_u= .true.
lda_plus_u_kind   = 0
U_projection_type = 'ortho-atomic'
Hubbard_U(1)  = 0.0001
&end
&electrons
conv_thr = 1e-14
&end

ATOMIC_SPECIES
Lu  174.9668   Lu.upf
H   1.00784H.upf

K_POINTS automatic
12 12 12 0 0 0

CELL_PARAMETERS (angstrom)
  -2.494212191  -0.0   2.494212191
   0.0   2.494212191   2.494212191
  -2.494212191   2.494212191  -0.0

ATOMIC_POSITIONS (crystal)
Lu   -0.000.00   -0.00
H 0.250.250.25
H 0.750.750.75
H 0.500.500.50

hp.in:

&inputhp
prefix = 'LuH'
outdir='./'
nq1=6
nq2=6
nq3=6
conv_thr_chi=1.0d-12
/

Kind regards,

Dorde

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Re: [QE-users] Regarding error in hp.x calculation

[Iurii Timrov via users]

> All Hubbard atoms must be listed first in the ATOMIC_POSITIONS card of PWscf


This means the following:


ATOMIC_POSITIONS {angstrom}
Sn  6.142741   6.142741   6.142741
Sn  0.00   6.142741   0.00
Sn  6.142741   0.00   0.00
Sn  0.00   0.00   6.142741
Cs  0.00   0.00   0.00
Cs  6.142741   0.00   6.142741
Cs  0.00   6.142741   6.142741
Cs  6.142741   6.142741   0.00
I  11.598723   5.698252   2.949007
I   0.686758   6.587229   9.336474
I   6.829499   6.587229   9.091747
I   5.455982   5.698252   3.193734
I   0.686758  11.840992   3.193734
I  11.598723   0.89   9.091747
I   5.455982   0.89   9.336474
I   6.829499  11.840992   2.949007
I   2.949007  11.598723   5.698252
I   9.336474   0.686758   6.587229
I   9.091747   6.829499   6.587229
I   3.193734   5.455982   5.698252
I   3.193734   0.686758  11.840992
I   9.091747  11.598723   0.89
I   9.336474   5.455982   0.89
I   2.949007   6.829499  11.840992
I   5.698252   2.949007  11.598723
I   6.587229   9.336474   0.686758
I   6.587229   9.091747   6.829499
I   5.698252   3.193734   5.455982
I  11.840992   3.193734   0.686758
I   0.89   9.091747  11.598723
I   0.89   9.336474   5.455982
I  11.840992   2.949007   6.829499
I   2.984021   2.984021   2.984021
I   9.301461   9.301461   9.301461
I   3.158720   9.301461   9.126761
I   9.126761   2.984021   3.158720
I   9.301461   9.126761   3.158720
I   2.984021   3.158720   9.126761
I   9.126761   3.158720   9.301461
I   3.158720   9.126761   2.984021


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Priyanka A 
J, Res. Associate, Dept. of Physics, IIT (BHU) via users 

Sent: Friday, September 22, 2023 6:51:39 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Regarding error in hp.x calculation

Dear Quantum espresso users
I was trying to run the hp.x command and got the error  "WARNING! All Hubbard 
atoms must be listed first in the ATOMIC_POSITIONS card of PWscf" and program 
terminated.
My input file is:

&CONTROL
  calculation = 'scf'
  etot_conv_thr =   8.00d-05
  forc_conv_thr =   1.00d-04
  outdir = './out/'
  prefix = 'aiida'
  pseudo_dir = './pseudo/'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   7.20d+02
  ecutwfc =   9.00d+01
ibrav   = 0
nat = 40
ntyp= 3
occupations = 'smearing'
smearing = 'mv'
  starting_magnetization(1) =   1.00d-01
  starting_magnetization(2) =   1.00d-01
  starting_magnetization(3) =   1.00d-01
/

&ELECTRONS
  conv_thr =   1.00d-05
  mixing_beta =   4.00d-01
  startingpot  = "atomic"
  startingwfc  = "atomic+random"
/

K_POINTS automatic
3 3 3 0 0 0
ATOMIC_SPECIES
Cs132.90545  cs_pbesol_v1.uspp.F.UPF
Sn118.71000  sn_pbesol_v1.4.uspp.F.UPF
I 126.90447  I.pbesol-n-kjpaw_psl.0.2.UPF

ATOMIC_POSITIONS {angstrom}
Cs  0.00   0.00   0.00
Cs  6.142741   0.00   6.142741
Cs  0.00   6.142741   6.142741
Cs  6.142741   6.142741   0.00
Sn  6.142741   6.142741   6.142741
Sn  0.00   6.142741   0.00
Sn  6.142741   0.00   0.00
Sn  0.00   0.00   6.142741
I  11.598723   5.698252   2.949007
I   0.686758   6.587229   9.336474
I   6.829499   6.587229   9.091747
I   5.455982   5.698252   3.193734
I   0.686758  11.840992   3.193734
I  11.598723   0.89   9.091747
I   5.455982   0.89   9.336474
I   6.829499  11.840992   2.949007
I   2.949007  11.598723   5.698252
I   9.336474   0.686758   6.587229
I   9.091747   6.829499   6.587229
I   3.193734   5.455982   5.698252
I   3.193734   0.686758  11.840992
I   9.091747  11.598723   0.89
I   9.336474   5.455982   0.89
I   2.949007   6.829499  11.840992
I   5.698252   2.949007  11.598723
I   6.587229   9.336474   0.686758
I   6.587229   9.091747   6.829499
I   5.698252   3.193734   5.455982
I  11.840992   3.193734   0.686758
I   0.89   9.091747  11.598723
I   0.89   9.336474   5.455982
I  11.840992   2.949007   6.829499
I   2.984021   2.984021   2.984021
I   9.301461   9.301461   9.301461
I   3.158720   9.301461   9.126761
I   9.126761   2.984021   3.158720
I   9.301461   9.126761   3.158720
I   2.984021   3.158720   9.126761
I   9.126761   3.158720   9.301461
I   3.158720   9.126761   2.984021

CELL_PARAMETERS angstrom
  12.28550   0.00   0.

Re: [QE-users] Spin counting in hp.x with paramagnetic metals

[Iurii Timrov via users]

Dear Theo,


Thanks for clarifications!


> I am typically looking at pressure-induced structural transitions in systems 
> with complex magnetic ground states. However, in some cases the exact 
> magnetic configurations are unknown and so to simplify the problem (and since 
> these structural transitions occur at high temperature in the paramagnetic 
> state) I have been trying to perform the calculations in the nonmagnetic 
> state. It is in these instances where I see this approximate doubling of U: 
> i.e. when I allow the system to relax into a FM ordered state (with nspin=2) 
> before using hp.x the value of U ends up being around half that of when I 
> don’t include spin effects (nspin=1).


I have not seen anything like that. You can have a closer look in to the HP 
code and report if you find any bugs. But I would need to understand better 
your system in order to figure out what is happening. In general terms it is 
hard to say anything more specific.


Regards,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Theo Weinberger 
Sent: Tuesday, September 12, 2023 11:41:04 AM
To: Iurii Timrov; Quantum ESPRESSO users Forum
Subject: RE: Spin counting in hp.x with paramagnetic metals

Dear Iurii,

Yes, to be more precise I mean that when I am looking at these systems, I am 
modelling them as being nonmagnetic and so I was wondering whether it was the 
spin degeneracy that was causing this difference.

I am typically looking at pressure-induced structural transitions in systems 
with complex magnetic ground states. However, in some cases the exact magnetic 
configurations are unknown and so to simplify the problem (and since these 
structural transitions occur at high temperature in the paramagnetic state) I 
have been trying to perform the calculations in the nonmagnetic state. It is in 
these instances where I see this approximate doubling of U: i.e. when I allow 
the system to relax into a FM ordered state (with nspin=2) before using hp.x 
the value of U ends up being around half that of when I don’t include spin 
effects (nspin=1).

I hope this clarifies what I have been seeing.

Best wishes,

Theo Weinberger
PhD Student
University of Cambridge

From: users  On Behalf Of Iurii 
Timrov via users
Sent: Tuesday, September 12, 2023 10:31 AM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] Spin counting in hp.x with paramagnetic metals


Dear Theo,



How do you model the paramagnetic state? Please note that "paramagnetic" and 
"nonmagnetic" state is not the same thing.



For nonmagnetic calculations there is a factor of 2 due to spin degeneracy when 
computing sums over electronic states (i.e. in charge density, occupation 
matrix, and other quantities).  If you take a nonmagnetic material (e.g. 
LiCoO2) and model it as a spin-polarized system (nspin=2), the value of U will 
be the same as when modeling it as nonmagetic (because the magnetization will 
be zero). So I do not understand why do you have a factor of 2 difference for U 
in your simulations.



Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users 
mailto:users-boun...@lists.quantum-espresso.org>>
 on behalf of Theo Weinberger mailto:ti...@cam.ac.uk>>
Sent: Tuesday, September 12, 2023 11:21:03 AM
To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>
Subject: [QE-users] Spin counting in hp.x with paramagnetic metals

Dear Quantum Espresso Users,

I have been using the hp.x code to calculate the Hubbard-U corrections for 
correlated metallic systems in both their spin-polarised and paramagnetic 
states.

In several materials I have noticed that the Hubbard-U value determined for a 
material in its paramagnetic ground state is approximately twice that compared 
to when a spin-polarised ground state is assumed (with all other parameters 
kept the same).

I was wondering whether anyone had any insight into how the accounting for 
spins in occupied Hubbard states works for the hp.x code and whether the 
paramagnetic implementation of hp.x perhaps counts all spins states twice 
resulting in this larger value.

Thank you in advance,

Theo Weinberger
PhD Student
University of Cambridge
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Re: [QE-users] Spin counting in hp.x with paramagnetic metals

[Iurii Timrov via users]

Dear Theo,


How do you model the paramagnetic state? Please note that "paramagnetic" and 
"nonmagnetic" state is not the same thing.


For nonmagnetic calculations there is a factor of 2 due to spin degeneracy when 
computing sums over electronic states (i.e. in charge density, occupation 
matrix, and other quantities).  If you take a nonmagnetic material (e.g. 
LiCoO2) and model it as a spin-polarized system (nspin=2), the value of U will 
be the same as when modeling it as nonmagetic (because the magnetization will 
be zero). So I do not understand why do you have a factor of 2 difference for U 
in your simulations.


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Theo 
Weinberger 
Sent: Tuesday, September 12, 2023 11:21:03 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Spin counting in hp.x with paramagnetic metals

Dear Quantum Espresso Users,

I have been using the hp.x code to calculate the Hubbard-U corrections for 
correlated metallic systems in both their spin-polarised and paramagnetic 
states.

In several materials I have noticed that the Hubbard-U value determined for a 
material in its paramagnetic ground state is approximately twice that compared 
to when a spin-polarised ground state is assumed (with all other parameters 
kept the same).

I was wondering whether anyone had any insight into how the accounting for 
spins in occupied Hubbard states works for the hp.x code and whether the 
paramagnetic implementation of hp.x perhaps counts all spins states twice 
resulting in this larger value.

Thank you in advance,

Theo Weinberger
PhD Student
University of Cambridge
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Re: [QE-users] How to decide q1, q2, and q3?? turbo_eels.x

[Iurii Timrov via users]

Dear Akhil,


First you need to decide |q| and the direction of q. Say you want q = 0.15 
A^{-1} along [100] for diamond. Then you need to specify it as q = (2*pi/a) 
(q1, q2, q3), where a is the lattice parameter in A. By doing some math you can 
easily determine the values of q1, q2, and q3.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Akhil 
g.nair via users 
Sent: Tuesday, September 5, 2023 7:12:47 AM
To: Quantum ESPRESSO Users Forum
Subject: [QE-users] How to decide q1, q2, and q3?? turbo_eels.x

Dear Sir/Madam,

Please help me decide how we should fix the q1, q2, and q3 of the transferred 
momentum Q while using turbo_eels.x? I know that it should be in units of 
2pi/a. So, in that case, whether q1 = 2pi/a, q2 = 2pi/b, and q3 = 2pi/c? And a, 
b, and c should be angstroms or alat units???


Regards
Akhil
HBNI, India
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Re: [QE-users] Problem with turbo_spectrum.x

[Iurii Timrov via users]

Dear Akhil G Nair,


> But when I am trying to run turbo_spectrum.x, it is showing the following 
> error:


It is not an error. The code checks the f-sum rule, see Eq. (6) in this paper: 
https://www.sciencedirect.com/science/article/pii/S0010465515002015

You need to increase the integration range in order to converge the f-sum rule 
(note that it converges slowly).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Akhil 
g.nair via users 
Sent: Sunday, September 3, 2023 11:04:21 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Problem with turbo_spectrum.x

Dear Sir/Madam,

I am a new user to QE platform. I am trying to study yttria by including 
vacancy positions at its oxygen sites. My scf convergence is achieved as well 
as turbo_eels.x is also completed. But when I am trying to run 
turbo_spectrum.x, it is showing the following error:

"Integration in the range from   0.00 to 630.00 eV.
 The number of valence (and semicore) electrons in the unit cell: 630.40
 The exact number of electrons: 622.00
 The violation of the f-sum rule:   1.35 %

"


Please help me through this. I have gone through 'Comput. Phys. Commun. 196, 
460 (2015)' paper. But I am not sure which parameter to change.

Regards
Akhil G Nair
Research scholar
HBNI, INDIA

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Re: [QE-users] Problem with convergence

[Iurii TIMROV via users]

> I used  q6.6 version there are my input file and my output file.


This is already old. You should try QE v7.2


For the SCF convergence, you can try to use lower mixing_beta (e.g. 0.1) and 
probably mixing_mode='local-TF'. And of course make sure that the structure is 
correct.


The Quantum ESPRESSO input generator might be useful to check your input:

https://www.materialscloud.org/work/tools/qeinputgenerator


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: imane BEZZAOUI 
Sent: Saturday, June 3, 2023 1:35:06 PM
To: users@lists.quantum-espresso.org; Iurii TIMROV
Subject: Re: Problem with convergence

Dear Iiuri

Thank you for your replying,

I used  q6.6 version there are my input file and my output file.

For my output, I haven't finished executing,  it because it obviously didn't 
converge

[https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png] 
ex.in

[https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png] 
ascf.out

---
Imane BEZZAOUI PhD Student
---
Laboratory of Industrial Engineering and Seismic Engineering.
National School of Applied Science.
University Mohammed First Oujda, Morocco.
---
___
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Re: [QE-users] Problem with convergence

[Iurii TIMROV via users]

Dear Imane BEZZAOUI,


Please provide all the input and output files (via e.g. Google Drive), specify 
which version of QE do you use, etc. etc. (check posting guidelines): 
https://www.quantum-espresso.org/users-forum/


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334



From: imane BEZZAOUI 
Sent: Friday, June 2, 2023 12:02 PM
To: users@lists.quantum-espresso.org; Iurii TIMROV
Subject: Problem with convergence

Dear QE Developers,

I want to calculate the exchange parameter between Two adatoms using the 
self-consistent method that way I used DFT+U, I have already used this method 
with other structures but now I have a problem with convergence I tried 
changing conv_thr, mixing_beta, and ecutwfc but didn't work this my input file


[https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png] 
ex.in


---
Imane BEZZAOUI PhD Student
---
Laboratory of Industrial Engineering and Seismic Engineering.
National School of Applied Science.
University Mohammed First Oujda, Morocco.
---
___
The Quantum ESPRESSO community stands by the Ukrainian
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Re: [QE-users] Doubt about Hands-on QE summer school TD-DFT exercise (day 3)

[Iurii TIMROV via users]

Dear Xavier,


Check the output file generated using the turbo_spectrum.x program. If you 
perform the calculation using ipol = 4 you will find the following:


chi_i_j: dipole polarizability tensor  in units of e^2*a_0^2/energy


S: oscillator strength in units of 1/energy


S(\hbar \omega) = 2m/( 3 \pi e^2 \hbar)  \omega sum_j chi_j_j


For more details please check this paper: 
https://www.sciencedirect.com/science/article/pii/S0010465511001512


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: José Xavier 
Sent: Sunday, May 28, 2023 1:12:35 AM
To: Quantum ESPRESSO Users Forum; Iurii TIMROV
Subject: Re: Doubt about Hands-on QE summer school TD-DFT exercise (day 3)

Dear Dr. Timrov,

Thank you again. You have helped me a lot.
I'll read the references you suggested.

In the hands-on, the spectrum (absorption, I believe) is plotted just using the 
ômega (in eV) and the imaginary dielectric constant. Why? Isn't it necessary 
another data?

Besides, converting the ômega for eV, which unit should I use in the absorption 
plot (Y axis)?


Thanks for your help

Xavier
Universidade Federal do Rio Grande do Norte


___
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Re: [QE-users] Doubt about Hands-on QE summer school TD-DFT exercise (day 3)

[Iurii TIMROV via users]

Dear Xavier,


> Can I use the values obtained with Turbo_Lanczos to plot the other optical 
> properties (refractive index, extinction coefficient, absorption, loss 
> function, reflectivity, and conductivity) by applying the equations in M 
> Jubair et al 2019 J. Phys. Commun. 3 055017 or should I use different methods?


Yes, you can do that. But I recommend you to check carefully other literature 
for various levels of theory/approximations for computing the optical 
properties of molecules and solids. One good reference is 
https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.74.601


BTW, there is the turboEELS code in the TDDFPT package to compute the loss 
function.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: José Xavier 
Sent: Saturday, May 27, 2023 1:56:49 AM
To: Quantum ESPRESSO Users Forum; Iurii TIMROV
Subject: Re: Doubt about Hands-on QE summer school TD-DFT exercise (day 3)

Dear Dr. Timrov,

Thank you again for your help.
So, since the aim was to compare the absorption curve obtained with epsilon.x, 
turbo_Lanczos, and turbo_Davidson, the value was relevant. Ok.

One last question.
Can I use the values obtained with Turbo_Lanczos to plot the other optical 
properties (refractive index, extinction coefficient, absorption, loss 
function, reflectivity, and conductivity) by applying the equations in M Jubair 
et al 2019 J. Phys. Commun. 3 055017 or should I use different methods?

For example, the refractive index is obtained by:

n(ω) = 1/(2)**1/2 [(ε1(ω)**2 - ε2(ω)**2)**1/2 - ε1(ω)]**1/2


Thanks for your help

Xavier
Universidade Federal do Rio Grande do Norte
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[QE-users] Deadline for applications is extended for the Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response

[Iurii TIMROV via users]

Dear Quantum ESPRESSO community,

A few places are still available to attend the advanced Quantum ESPRESSO school 
in Pavia, August 28 - September 1. The deadline for applications has thus been 
extended to June 4. We would also like to remark that there is no registration 
fee. Please see the updated ad below.

Dates: 28 August - 1 September 2023
Format: In person
Location: University of Pavia (Italy)
Extended deadline for applications: 4 June 2023
Participation fee: free of charge
Sponsors: Psi-k, CECAM, MaX, NCCR MARVEL
Website of the event:  
https://sites.google.com/view/hubbard-koopmans-2023/home
Applications: https://sites.google.com/view/hubbard-koopmans-2023/apply
We are happy to announce a new edition of the “Advanced Quantum ESPRESSO 
school: Hubbard and Koopmans functionals from linear response” that is being 
organized (fully in presence) in Pavia - Italy, from August 28th to September 
1st. This is the second school on the topic after a very successful and 
exciting first edition held (virtually) in 2022.

The goal of the school is to introduce PhD students, postdocs, and junior 
scientists to the use of advanced functionals, such as extended Hubbard and 
Koopmans, aimed at modelling complex materials and properties.The school will 
cover a variety of topics, including:

  *   Density functional theory, density functional perturbation theory and 
some of their applications
  *   Hubbard and Koopmans functionals, theoretical framework and applications
  *   AiiDA as a computational infrastructure for high-throughput and automated 
simulations
The 4.5 days program will be articulated in theoretical lectures (mornings), 
hands-on tutorials using the Quantum ESPRESSO and AiiDA software platforms 
(afternoons), and keynote lectures.
For any questions, reach us at: hubbard.koopm...@gmail.com

Keynote speakers:
Maria 
Hellgren
 (Sorbonne Université, France)
Matteo Calandra 
(University of Trento, Italy)
Silvia Picozzi 
(CNR-SPIN, Italy)
Davide Sangalli (Istituto 
di Struttura della materia (ISM -CNR), Italy)
Ivano Castelli (DTU, 
Denmark)

Lecturers:
Paolo Giannozzi 
(University of Udine, Italy)
Davide Ceresoli 
(University of Milan, Italy)
Nicola Marzari (EPFL and PSI, 
Switzerland)
Pietro Delugas (SISSA, Italy)
Guido Fratesi (University of 
Milan, Italy)
Antimo Marrazzo (University of Trieste, Italy)
Stefano de Gironcoli (SISSA, 
Italy)
Samuel Poncé (UCLouvain, Belgium)
Lorenzo Monacelli (EPFL, 
Switzerland)
Andrea Floris (Lincoln University, UK)
Tommaso Chiarotti (EPFL, Switzerland)
Ismaila Dabo (Penn State 
University, USA)
Marija Stojkovic (EPFL, 
Switzerland)
Edward Linscott (EPFL, Switzerland)
Christopher Sewell (EPFL, 
Switzerland)
Iurii Timrov (EPFL, Switzerland)
Nicola Colonna (PSI, 
Switzerland)
Andrea Ferretti (CNR Modena, Italy)
Matteo Cococcioni 
(University of Pavia, Italy)

The organizers,
Matteo Cococcioni, Nicola Colonna, Iurii Timrov, and Andrea Ferretti
___
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Re: [QE-users] HP code: Noncollinear SOC

[Iurii TIMROV via users]

Dear Ritwik,


Indeed, in QE v7.2 the HP code does not support noncollinear spin polarization 
including SOC. However, soon it will be available (stay tuned).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Ritwik Das 
Sent: Sunday, May 21, 2023 3:22:24 PM
To: users@lists.quantum-espresso.org; Iurii TIMROV
Subject: [DFT+U] HP code: Noncollinear SOC

Dear Iurii and QE users,

I am writing about an issue I encountered while attempting to calculate Hubbard 
'U' parameters using  `hp.x` of QE v7.2.

Firstly, I am aware that this code successfully works for both non-polarized 
(nspin=1) and spin-polarized (nspin=2) calculations, which is excellent.
However, I have difficulty obtaining Hubbard 'U' values for spin-polarized 
calculations with noncollinear magnetization (`lspinorb=.true., 
noncolin=.true.`).
Specifically, an error message is generated, stating:

```
Error in routine hp_ns_trace (1):
 This lda_plus_u_kind is not supported
```

Based on this error, it appears that the current version of the `hp.x` code 
does not support noncollinear spin-orbit-coupling (SOC) calculations for the 
`lda_plus_u_kind=1` (this value is read from SCF output) case.
Could you kindly confirm if my understanding is correct?

Given this situation, I would greatly appreciate any suggestions or guidance 
you can provide on calculating Hubbard 'U' parameters self-consistently for 
noncollinear SOC calculations.
Your expertise and assistance in resolving this matter would be immensely 
valuable.

Thank you very much for your time and attention to this matter.

Best regards,
Ritwik DAS
---
===
Mr. Ritwik DAS
Centre for Nanosciences and Nanotechnologies 
(C2N)
CNRS / Université 
Paris-Saclay
Department: Physics
tel : (+33) 01 70 27 04 19
10 Boulevard Thomas Gobert
91120 Palaiseau - Paris, FRANCE
== ritwik@c2n.upsaclay.fr 
=
== 
ritwik@universite-paris-saclay.fr
 ==


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Re: [QE-users] [SPAM] Doubt about Hands-on QE summer school TD-DFT exercise (day 3)

[Iurii TIMROV via users]

> 1- It is selected the ipol=1 in Lanczos file. The manual shows it as XX 
> direction. Is it the 100 or 001 direction of the polarized light? I read a 
> paper in which it is considered the 100, but in other forums, it was said 
> that it is 001...

As far as I understand, it is 100

> 2- Why is the script used to plot the spectrum set to multiply column 4 
> (imaginary dielectric) by 0.000276? I understood that the ($2)*13.6 was set 
> to convert Ry to eV, but I can't even guess the reason for the 0.000276...

The intensity is in arbitrary units. This factor was used just to match the 
arbitrary units from two codes (Lanczos and Davidson).

HTH

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of José Xavier 
via users 
Sent: Thursday, May 18, 2023 11:08:21 PM
To: Quantum ESPRESSO Users Forum
Subject: [QE-users] [SPAM] Doubt about Hands-on QE summer school TD-DFT 
exercise (day 3)

Dear QE users,

I'm new to optical properties calculation, and I want to ask If anyone could 
help me with two doubts about the Hands-on exercises in the 
https://gitlab.com/QEF/material-for-ljubljana-qe-summer-school/-/blob/master/Day-3/example6/

1- It is selected the ipol=1 in Lanczos file. The manual shows it as XX 
direction. Is it the 100 or 001 direction of the polarized light? I read a 
paper in which it is considered the 100, but in other forums, it was said that 
it is 001...

2- Why is the script used to plot the spectrum set to multiply column 4 
(imaginary dielectric) by 0.000276? I understood that the ($2)*13.6 was set to 
convert Ry to eV, but I can't even guess the reason for the 0.000276...

Thanks for your help

Xavier
Universidade Federal do Rio Grande do Norte
___
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Re: [QE-users] Why I get the message forces for this U_projection_type not implemented ?

[Iurii TIMROV via users]

> forces for this U_projection_type not implemented


In QE 6.4, the DFT+U forces are not implemented with the ortho-atomic 
projectors. But it is implemented in the recent versions of QE, please try the 
latest version (7.2).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of NAIMI SALMA 

Sent: Friday, May 12, 2023 1:21:36 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Why I get the message forces for this U_projection_type not 
implemented ?

Dear users and experts,

I'm working with QE 6.4 .

I did a vc-relax calculation with GGA+U by adding in the input the following 
variables:

  lda_plus_u = .true.
  lda_plus_u_kind = 0
  u_projection_type = 'ortho-atomic'
  Hubbard_u(1)=  6

After 14 iterations the calculation stops and I get the following message in 
the output:

 Error in routine force_hub (1):
  forces for this U_projection_type not implemented

How can I fix this issue please?










-
Salma NAIMI - PhD student
Mohamed 5 University - Rabat











___
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Re: [QE-users] Is there any list for DFT+U functions availability?

[Iurii TIMROV via users]

Dear Kefan Chen,


> So I'm wondering if there's any list showing current supported functions of 
> DFT+U so that I do not need to try everything one by one.


There is no list. It works with local and semi-local functionals (LDA and GGA). 
MetaGGA is no supported.


> Or is there any future plan about implementing these functions?


Which ones are you referring to? I am not aware if anyone is working or 
planning to work on the extension of DFT+U to metaGGA functionals in Quantum 
ESPRESSO.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Kefan Chen 

Sent: Saturday, May 6, 2023 2:43:38 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Is there any list for DFT+U functions availability?

Hi there,

I'm now trying different DFT+U schemes for my simulation system, such as 
DFT+U+V, DFT+U+J, etc. . I'm trying SCF calculation, relaxation with pw.x and 
optimizing U and V parameters with hp.x. However, I found that for lots of 
functions, the force calculation is not implemented yet and hp.x does not 
support the calculation of certain parameters such as J and B.

So I'm wondering if there's any list showing current supported functions of 
DFT+U so that I do not need to try everything one by one. Or is there any 
future plan about implementing these functions?

Regards,

Kefan Chen

Department of Material Science and Engineering
Sichuan University
___
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Re: [QE-users] Dielectric function and absorption with Lanczos

[Iurii TIMROV via users]

Dear Jose,


> My first question is, in this situation, should I create a supercell?


Probably yes, I do not know this system so I cannot answer certainly.


> I believe the Real and Imaginary parts of the Dielectric function are columns 
> 3 and 4.


Yes


> How can I use these data to plot a graph for the different directions ([001] 
> [010][100])?


What is contained in plot_chi is chi_1_1 (=chi_xx), chi_2_1 (=chi_yx), etc. 
These matrix elements can be used to plot the graphs that you want.


HTH


Iurii



--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: José Xavier 
Sent: Tuesday, April 25, 2023 2:57:57 AM
To: Quantum ESPRESSO Users Forum; Iurii TIMROV
Subject: Re: Dielectric function and absorption with Lanczos

Dear Dr. Timrov,

Thanks for your answer.

I was trying to perform the calculation with Si as a test.. Now I'm trying to 
perform the calculation with the crystal I'll work with... I want to reproduce 
the paper "DFT calculations of the structural, electronic, optical and 
vibrational properties of anhydrous orthorhombic L-threonine crystals" but with 
another amino acid (4 molecules in the crystal). My first question is, in this 
situation, should I create a supercell?

I applied the same parameters in the SCF (gamma k-points), Lanczos, and 
Spectrum. In the end, I got the plot_S and plot_chi files. In the former, it 
has the column omega(Ev) and Oscillator strength. In the second, there's a kind 
of matrix:
 \hbar \omega(eV)  Re(chi) (e^2*a_0^2/eV)   
Im(chi) (e^2*a_0^2/eV)
 chi_1_1=  0.000E+00  0.251513541607848E+02  
-.000E+00
 chi_2_1=  0.000E+00  0.289682796308743E-01  
-.000E+00
 chi_3_1=  0.000E+00  -.627424728613613E+01  
0.000E+00
 chi_1_2=  0.000E+00  0.287160382756907E-01  
-.000E+00
 chi_2_2=  0.000E+00  0.316761800714172E+02  
-.000E+00
 chi_3_2=  0.000E+00  -.136008122822626E-01  
0.000E+00
 chi_1_3=  0.000E+00  -.627868400613771E+01  
0.000E+00
 chi_2_3=  0.000E+00  -.132116766101710E-01  
0.000E+00
 chi_3_3=  0.000E+00  0.250771241870414E+02  
-.000E+00

I believe the Real and Imaginary parts of the Dielectric function are columns 3 
and 4. How can I use these data to plot a graph for the different directions 
([001] [010][100])?




___
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Re: [QE-users] [SPAM] Dielectric function and absorption with Lanczos

[Iurii TIMROV via users]

Dear José,


> I would like to plot the absorption data for the directions [001] [010] 
> [100], what should I do to get the data to create these plots?


You can try to use a supercell of Si (with only k=0) and use turbo_lanczos.x or 
turbo_davidson.x. Then check the files plot_chi.dat and plot_S.dat generated by 
turbo_lanzcos.x or plot.dat generated by turbo_davidson.x. Note that you need 
to use supercells with these codes because the general k-points sampling (that 
you would use with a primitive cell) is not implemented.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of José Xavier 
via users 
Sent: Saturday, April 22, 2023 12:18:10 AM
To: Quantum ESPRESSO Users Forum
Subject: [QE-users] [SPAM] Dielectric function and absorption with Lanczos

Dear QE users,

I have to calculate the optical properties of a silicon unit cell, but I'm 
completely new to it..

I performed the SCF calculation with gamma K points (as in the hands on: 
https://gitlab.com/QEF/q-e/-/tree/develop/TDDFPT/examples/example02), and the 
Lanczos calculation with the following parameters:

&lr_input
prefix = 'silicon'
outdir = './outdir'
/

&lr_control
itermax = 1000
ipol = 4
/

After, I ran the Turbo_Spectrum which created the silicon.plot_S and the 
plot_chi.

I would like to plot the absorption data for the directions [001] [010] [100], 
what should I do to get the data to create these plots?

Besides, Where can I find the real and imaginary parts of the dielectric 
function in the files created to plot these data?

Thanks for your help!


José Xavier
UFRN

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[QE-users] Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response

[Iurii TIMROV via users]

Dear Quantum ESPRESSO community,

We are happy to announce a new edition of the “Advanced Quantum ESPRESSO 
school: Hubbard and Koopmans functionals from linear response” that is being 
organized (fully in presence) in Pavia - Italy, from August 28th to September 
1st. This is the second school on the topic after a very successful and 
exciting first edition held (virtually) in 2022.

Dates: 28 August - 1 September 2023
Format: In person
Location: University of Pavia (Italy)
Deadline for applications: 21st May 2023
Sponsors: Psi-k, CECAM, MaX, NCCR MARVEL
Website of the event:  
https://sites.google.com/view/hubbard-koopmans-2023/home
Applications: https://sites.google.com/view/hubbard-koopmans-2023/apply
The goal of the school is to introduce PhD students, postdocs, and junior 
scientists to the use of advanced functionals, such as extended Hubbard and 
Koopmans, aimed at modelling complex materials and properties.The school will 
cover a variety of topics, including:

  *   Density functional theory, density functional perturbation theory and 
some of their applications
  *   Hubbard and Koopmans functionals, theoretical framework and applications
  *   AiiDA as a computational infrastructure for high-throughput and automated 
simulations
The 4.5 days program will be articulated in theoretical lectures (mornings), 
hands-on tutorials using theQuantum ESPRESSO  and 
AiiDA software platforms (afternoons), and keynote lectures.
For any questions, reach us at: 
hubbard.koopm...@gmail.com

Keynote speakers:
Maria 
Hellgren
 (Sorbonne Université, France)
Matteo Calandra 
(University of Trento, Italy)
Silvia Picozzi 
(CNR-SPIN, Italy)
Davide Sangalli (Istituto 
di Struttura della materia (ISM -CNR), Italy)
Ivano Castelli (DTU, 
Denmark)

Lecturers:
Paolo Giannozzi 
(University of Udine, Italy)
Davide Ceresoli 
(University of Milan, Italy)
Nicola Marzari (EPFL and PSI, 
Switzerland)
Pietro Delugas (SISSA, Italy)
Guido Fratesi (University of 
Milan, Italy)
Antimo Marrazzo (University of Trieste, Italy)
Stefano de Gironcoli (SISSA, 
Italy)
Samuel Poncé (UCLouvain, Belgium)
Lorenzo Monacelli (EPFL, 
Switzerland)
Andrea Floris (Lincoln University, UK)
Ismaila Dabo (Penn State 
University, USA)
Marija Stojkovic (EPFL, 
Switzerland)
Edward Linscott (EPFL, Switzerland)
Christopher Sewell (EPFL, 
Switzerland)
Iurii Timrov (EPFL, Switzerland)
Nicola Colonna (PSI, 
Switzerland)
Andrea Ferretti (CNR Modena, Italy)
Matteo Cococcioni 
(University of Pavia, Italy)

The organizers,
Matteo Cococcioni, Nicola Colonna, Iurii Timrov, and Andrea Ferretti
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
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and economic cooperation amongst peoples
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Re: [QE-users] [SPAM] Calculate optical properties with Ultrasoft PPs

[Iurii TIMROV via users]

These papers describe what can be computed using the TDDFPT module of QE:

- Computer Physics Communications   Volume: 182  Article Number: 1744  
Published: APR 2011

- Computer Physics Communications  Volume: 185  Article Number: 2080  
Published: MAR 2014

- Computer Physics Communications  Volume: 196  Article Number: 460 Published: 
4 JUNE 2015

- Computer Physics Communications   Volume: 280  Article Number: 108500  
Published: 2022


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of José Xavier 
via users 
Sent: Saturday, April 1, 2023 6:25:03 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] [SPAM] Calculate optical properties with Ultrasoft PPs

Dear QE users,

I want to calculate optical properties (dielectric function, refractive index, 
conductivity, reflectivity, and loss function) of a cristal. Most tutorials 
show how to do it using epsilon.x.

However, is there another way using TD-DFT with some of the turbo-packages? 
What can I do to obtain these properties?

Thanks for your help.
___
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Re: [QE-users] Problem in hp.x calculation

[Iurii TIMROV via users]

> Error in routine hp_symdnsq (1):
>nwfcU<>counter

I do not manage to reproduce this error using your input files. When I use 
QE7.2rc and pseudos from the PSlibrary 1.0.0 I obtain the following:

>   Error in routine offset_atom_wfc (1):
>   Hubbard manifold with zero occupations is not allowed

This is ok because QE does not allow to apply +U to empty states. But if you 
still want to apply +U to La-4f states you can specify small occupations for 
La-4f states in the input file e.g. Hubbard_occ(1,1) = 0.01 or modify the 
occupations in the pseudo. In the former case, the PW calculation finishes with 
success but the then for the HP calculation I obtain the same problem as you 
reported above. We investigated the HP code and found that there is a small 
bug. We fixed it. Here is the merge request:
https://gitlab.com/QEF/q-e/-/merge_requests/2055
You may implement this change in your local copy of QE or wait when it is 
merged with the official QE version.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mint via 
users 
Sent: Thursday, March 23, 2023 1:50:57 PM
To: users
Subject: [QE-users] Problem in hp.x calculation

Dear QE expert,

I hope this email finds you well. I am writing to seek your assistance on an
issue I encountered when using the latest version of Quantum Espresso (QE)
v7.2 (download in github). When I use hp.x, I get the error message:


   Error in routine hp_symdnsq (1):
   nwfcU<>counter


I am confused about the cause of this error ? I would appreciate it if you could
 share your insights and guide me on the right path to identify and solve this 
error.
 Please let me know if you require any further information from my side.

Thank you for your time and attention.

Best regards,

YaoSW

the input is as follow

###scf.in#
&CONTROL
  title='LaH10',prefix='LaH10'
  calculation='scf', pseudo_dir='../pp', outdir='./', verbosity='high',
  tprnfor=.true., tstress=.true., forc_conv_thr=1.0d-8, nstep=300,
/
&SYSTEM
  ibrav= 0, nat= 11, ntyp= 2,
  occupations = 'smearing', smearing = 'gauss', degauss = 0.02,
  ecutwfc = 200,  ecutrho=2000

/
&ELECTRONS
  electron_maxstep = 100,
  diagonalization = 'david',
  mixing_mode = 'plain',
  conv_thr = 1.0d-12,
  mixing_beta = 0.7d0,
/
&IONS
ion_dynamics='bfgs',
/
&CELL
  press_conv_thr=0.1,
  press=3000,
  cell_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
  La 138.9055 La.pbesol-spdfn-rrkjus_psl.1.0.0.UPF
  H 1.00794 H.pbesol-rrkjus_psl.1.0.0.UPF

CELL_PARAMETERS (angstrom)
   3.318477017  -0.0   0.0
   1.659238509   2.873885399   0.0
   1.659238509   0.957961800   2.709525141

ATOMIC_POSITIONS (crystal)
La0.500.500.50
H 0.12054230320.12054230320.1205423034
H 0.63837309020.12054230320.1205423034
H 0.12054230320.63837309020.1205423034
H 0.250.250.250001
H 0.87945769670.87945769670.3616269098
H 0.12054230330.12054230330.6383730902
H 0.750.750.74
H 0.87945769680.36162690980.8794576966
H 0.36162690980.87945769680.8794576966
H 0.87945769680.87945769680.8794576966

K_POINTS {automatic}
  4 4 4 0 0 0

HUBBARD {ortho-atomic}
  U La-4f 0.0001
  V La-4f H-1s 1 3 0.0001
  V La-4f H-1s 1 4 0.0001
  V La-4f H-1s 1 6 0.0001
  V La-4f H-1s 1 7 0.0001
  V La-4f H-1s 1 9 0.0001
  V La-4f H-1s 1 10 0.0001

###hp.in#
&inputhp
   prefix = 'LaH10',
   outdir = './',
   nq1 = 2, nq2 = 2, nq3 = 2,
   conv_thr_chi = 1.0d-8,
   iverbosity = 2
   num_neigh = 24
/

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Re: [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential?

[Iurii TIMROV via users]

For GGA and GGA+U there are quite a few options, but I recommend to have a look 
here: https://www.materialscloud.org/discover/sssp/table/efficiency


For PBE0, you can also try the ones mentioned above. But hybrids with US and 
PAW in QE are slow as far as I know, so better to try NC (maybe PseudoDojo or 
SG15).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: NAIMI SALMA 
Sent: Friday, March 3, 2023 11:00:14 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why do I get the message no atomic wavefunctions in 
pseudopotential?

Dear Iurii,

I want to do a comparison between GGA, GGA+U and PBE0, by studying the 
electronic and optical properties. In this case which pseudopotential can I use?









--

Salma NAIMI
PhD student - Mohamed 5 University-Rabat


From: users  on behalf of Iurii 
TIMROV via users 
Sent: Friday, March 3, 2023 10:32 AM
To: users@lists.quantum-espresso.org 
Subject: Re: [QE-users] Why do I get the message no atomic wavefunctions in 
pseudopotential?


The attached input file does not correspond to GGA+U calculation but to PBE0.


Anyways, you should change the pseudopotentials for Hubbard atoms because the 
ones that you use seem do not contain the atomic orbitals which are needed to 
construct Hubbard projectors of GGA+U.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of NAIMI SALMA 

Sent: Thursday, March 2, 2023 10:13:24 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Why do I get the message no atomic wavefunctions in 
pseudopotential?

Dear experts,

I tried to run 'vc-relax' calculation using NC pseudopotentials on CuI for 
GGA+U, but I got the following message in the output :


Any further DFT definition will be discarded

 Please, verify this is what you really want


 %%
 Error in routine offset_atom_wfc (1):
 no atomic wavefunctions in pseudopotential file for species # 1
use a pseudopotential file with atomic wavefunctions!
 %%

 stopping ...



Dear experts, you will find attached  my input file.
How can I fix this problem please!














Salma NAIMI
PhD student - Mohamed 5 University-Rabat

___
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
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Re: [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential?

[Iurii TIMROV via users]

The attached input file does not correspond to GGA+U calculation but to PBE0.


Anyways, you should change the pseudopotentials for Hubbard atoms because the 
ones that you use seem do not contain the atomic orbitals which are needed to 
construct Hubbard projectors of GGA+U.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of NAIMI SALMA 

Sent: Thursday, March 2, 2023 10:13:24 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Why do I get the message no atomic wavefunctions in 
pseudopotential?

Dear experts,

I tried to run 'vc-relax' calculation using NC pseudopotentials on CuI for 
GGA+U, but I got the following message in the output :


Any further DFT definition will be discarded

 Please, verify this is what you really want


 %%
 Error in routine offset_atom_wfc (1):
 no atomic wavefunctions in pseudopotential file for species # 1
use a pseudopotential file with atomic wavefunctions!
 %%

 stopping ...



Dear experts, you will find attached  my input file.
How can I fix this problem please!














Salma NAIMI
PhD student - Mohamed 5 University-Rabat

___
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
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Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

[Iurii TIMROV via users]

es due to too low cutoff
 for hard pseudopotentials.

  Stopping...

  Solution: Try to use the 2-step scf procedure as in HP/example02


So based on that I followed HP/example02 then and ran the second scf 
calculation then hp.x




---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat


________
From: users 
<mailto:users-boun...@lists.quantum-espresso.org>
 on behalf of Iurii TIMROV via users 
<mailto:users@lists.quantum-espresso.org>
Sent: Tuesday, February 28, 2023 12:44 PM
To: Quantum ESPRESSO users Forum 
<mailto:users@lists.quantum-espresso.org>
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?


Dear Salma,


There is no need to run two SCF calculations in your case (it is only needed 
for magnetic insulators, see README in example02 of HP).


Cu is a problematic element for HP (linear response theory) because the 3d 
shell is full and in this case the approach is not suitable. For more details 
see J. Chem. Phys. 140, 121105 (2014).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users 
<mailto:users-boun...@lists.quantum-espresso.org>
 on behalf of NAIMI SALMA <mailto:salma_na...@um5.ac.ma>
Sent: Tuesday, February 28, 2023 12:29:27 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Dear Giovanni,

You`ll find attached the input files of scf1, scf2 and hp that I used to 
compute the hubbard parameter.

Can you help me to know the exact error please!




---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat


From: users 
<mailto:users-boun...@lists.quantum-espresso.org>
 on behalf of Giovanni Cantele 
<mailto:giovanni.cant...@spin.cnr.it>
Sent: Tuesday, February 28, 2023 12:18 PM
To: Quantum ESPRESSO users Forum 
<mailto:users@lists.quantum-espresso.org>
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Dear Salma,

hard to say without knowing which material and atomic species you're dealing 
with. Generally speaking, if people expect a 5-6 eV U and you find more than 3 
times more, I would suspect that an error is somwhere in the simulations.
You should certainly check whether you used appropriate calculation parameters, 
e.g. BZ sampling, cutoff(s), and so on.

Giovanni
--

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it<mailto:giovanni.cant...@spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno mar 28 feb 2023 alle ore 12:04 NAIMI SALMA 
mailto:salma_na...@um5.ac.ma>> ha scritto:
Dear experts,
I'm working on inorganic p-type semiconductor using qe-7.0 . I want to use 
GGA+U, so I computed the U value by following the steps from the HP 
directory/example 02 for NiO (scf1 then scf2 then then hp) without including 
the magnetization because my material is not magnetic. My hubbard parameter was 
around 20 eV. While the used parameter for the same material in previous papers 
is around 5-6 eV ( Knowing that in previous papers they were extracting the U 
parameter from the litterature). The difference is big between their hubbard 
parameter and mine is that normal or did I do something wrong?





---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat

___
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effects that the Russian military offensive has on their
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(www.max-centre.eu<http://www.max-centre.eu>)
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users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users



___
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst 

Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

[Iurii TIMROV via users]

> So for the moment I have to take it from the litterature if i`m using a 
> material with a closed-shell.


Yes, this is one option.


You can also try other first-principles methods to compute U, e.g. ACBN0. But I 
have no experience with this, so maybe someone else can help you with this.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: NAIMI SALMA 
Sent: Tuesday, February 28, 2023 1:22:02 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Ah ok, I see.

So for the moment I have to take it from the litterature if i`m using a 
material with a closed-shell.




Salma NAIMI
PhD student - Mohamed 5 University-Rabat


From: Iurii TIMROV 
Sent: Tuesday, February 28, 2023 1:16 PM
To: NAIMI SALMA ; Quantum ESPRESSO users Forum 

Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?


> Do I have to use occupations='fixed' instead of smearing just to compute the 
> Hubbard parameter, or  in all the calculations that I perform on CuI ?


In all calculations


> So nowto compute the Hubbard parameter I have to run one scf calculation with 
> occupations='fixed' then run hp.x , right?


Yes, but the U value will still be too large. So what I wanted to say 
previously is that I would not try to compute U using the HP code. It is a 
limitation of linear-response theory to compute U for closed-shell systems. We 
have some ideas how to overcome this issue, but it requires more testing and 
implementation in HP.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: NAIMI SALMA 
Sent: Tuesday, February 28, 2023 1:12:36 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Ok thank you.

My material is a p-type semiconductor. So nowto compute the Hubbard parameter I 
have to run one scf calculation with occupations='fixed' then run hp.x , right?

Do I have to use occupations='fixed' instead of smearing just to compute the 
Hubbard parameter, or  in all the calculations that I perform on CuI ?


---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat


From: Iurii TIMROV 
Sent: Tuesday, February 28, 2023 1:03 PM
To: NAIMI SALMA ; Quantum ESPRESSO users Forum 

Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?


Ok, I see. That message was meant for magnetic insulators and now I understand 
why it was confusing for you. We will modify it. Since your system is 
nonmagnetic and insulating, do not use smearing (instead use 
occupations='fixed').


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: NAIMI SALMA 
Sent: Tuesday, February 28, 2023 12:56:54 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Dear Iurii,

Actually in the first attempt  I had run just one scf calculation, but after 
running hp.x I got the following message in the output file:

  WARNING: The Fermi energy shift is zero or too big!
  This may happen in two cases:
  1. The DOS at the Fermi level is too small:
 DOS(E_Fermi) =   -0.3416E-35
 This means that most likely the system has a gap,
 and hence it should NOT be treated as a metal
 (otherwise numerical instabilities will appear).
  2. Numerical instabilities due to too low cutoff
 for hard pseudopotentials.

  Stopping...

  Solution: Try to use the 2-step scf procedure as in HP/example02


So based on that I followed HP/example02 then and ran the second scf 
calculation then hp.x




---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat


________
From: users  on behalf of Iurii 
TIMROV via users 
Sent: Tuesday, February 28, 2023 12:44 PM
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litte

Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

[Iurii TIMROV via users]

> Do I have to use occupations='fixed' instead of smearing just to compute the 
> Hubbard parameter, or  in all the calculations that I perform on CuI ?


In all calculations


> So nowto compute the Hubbard parameter I have to run one scf calculation with 
> occupations='fixed' then run hp.x , right?


Yes, but the U value will still be too large. So what I wanted to say 
previously is that I would not try to compute U using the HP code. It is a 
limitation of linear-response theory to compute U for closed-shell systems. We 
have some ideas how to overcome this issue, but it requires more testing and 
implementation in HP.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: NAIMI SALMA 
Sent: Tuesday, February 28, 2023 1:12:36 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Ok thank you.

My material is a p-type semiconductor. So nowto compute the Hubbard parameter I 
have to run one scf calculation with occupations='fixed' then run hp.x , right?

Do I have to use occupations='fixed' instead of smearing just to compute the 
Hubbard parameter, or  in all the calculations that I perform on CuI ?


---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat


From: Iurii TIMROV 
Sent: Tuesday, February 28, 2023 1:03 PM
To: NAIMI SALMA ; Quantum ESPRESSO users Forum 

Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?


Ok, I see. That message was meant for magnetic insulators and now I understand 
why it was confusing for you. We will modify it. Since your system is 
nonmagnetic and insulating, do not use smearing (instead use 
occupations='fixed').


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: NAIMI SALMA 
Sent: Tuesday, February 28, 2023 12:56:54 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Dear Iurii,

Actually in the first attempt  I had run just one scf calculation, but after 
running hp.x I got the following message in the output file:

  WARNING: The Fermi energy shift is zero or too big!
  This may happen in two cases:
  1. The DOS at the Fermi level is too small:
 DOS(E_Fermi) =   -0.3416E-35
 This means that most likely the system has a gap,
 and hence it should NOT be treated as a metal
 (otherwise numerical instabilities will appear).
  2. Numerical instabilities due to too low cutoff
 for hard pseudopotentials.

  Stopping...

  Solution: Try to use the 2-step scf procedure as in HP/example02


So based on that I followed HP/example02 then and ran the second scf 
calculation then hp.x




---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat


____________
From: users  on behalf of Iurii 
TIMROV via users 
Sent: Tuesday, February 28, 2023 12:44 PM
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?


Dear Salma,


There is no need to run two SCF calculations in your case (it is only needed 
for magnetic insulators, see README in example02 of HP).


Cu is a problematic element for HP (linear response theory) because the 3d 
shell is full and in this case the approach is not suitable. For more details 
see J. Chem. Phys. 140, 121105 (2014).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of NAIMI SALMA 

Sent: Tuesday, February 28, 2023 12:29:27 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Dear Giovanni,

You`ll find attached the input files of scf1, scf2 and hp that I used to 
compute the hubbard parameter.

Can you help me to know the exact error please!




---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat


From: users  on behalf of Giovanni 
Cantele 
Sent: Tuesday, February 28, 2023 12:18 PM
To: Quantu

Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

[Iurii TIMROV via users]

Ok, I see. That message was meant for magnetic insulators and now I understand 
why it was confusing for you. We will modify it. Since your system is 
nonmagnetic and insulating, do not use smearing (instead use 
occupations='fixed').


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: NAIMI SALMA 
Sent: Tuesday, February 28, 2023 12:56:54 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Dear Iurii,

Actually in the first attempt  I had run just one scf calculation, but after 
running hp.x I got the following message in the output file:

  WARNING: The Fermi energy shift is zero or too big!
  This may happen in two cases:
  1. The DOS at the Fermi level is too small:
 DOS(E_Fermi) =   -0.3416E-35
 This means that most likely the system has a gap,
 and hence it should NOT be treated as a metal
 (otherwise numerical instabilities will appear).
  2. Numerical instabilities due to too low cutoff
 for hard pseudopotentials.

  Stopping...

  Solution: Try to use the 2-step scf procedure as in HP/example02


So based on that I followed HP/example02 then and ran the second scf 
calculation then hp.x




---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat



From: users  on behalf of Iurii 
TIMROV via users 
Sent: Tuesday, February 28, 2023 12:44 PM
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?


Dear Salma,


There is no need to run two SCF calculations in your case (it is only needed 
for magnetic insulators, see README in example02 of HP).


Cu is a problematic element for HP (linear response theory) because the 3d 
shell is full and in this case the approach is not suitable. For more details 
see J. Chem. Phys. 140, 121105 (2014).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of NAIMI SALMA 

Sent: Tuesday, February 28, 2023 12:29:27 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Dear Giovanni,

You`ll find attached the input files of scf1, scf2 and hp that I used to 
compute the hubbard parameter.

Can you help me to know the exact error please!




---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat


From: users  on behalf of Giovanni 
Cantele 
Sent: Tuesday, February 28, 2023 12:18 PM
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Dear Salma,

hard to say without knowing which material and atomic species you're dealing 
with. Generally speaking, if people expect a 5-6 eV U and you find more than 3 
times more, I would suspect that an error is somwhere in the simulations.
You should certainly check whether you used appropriate calculation parameters, 
e.g. BZ sampling, cutoff(s), and so on.

Giovanni
--

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it<mailto:giovanni.cant...@spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno mar 28 feb 2023 alle ore 12:04 NAIMI SALMA 
mailto:salma_na...@um5.ac.ma>> ha scritto:
Dear experts,
I'm working on inorganic p-type semiconductor using qe-7.0 . I want to use 
GGA+U, so I computed the U value by following the steps from the HP 
directory/example 02 for NiO (scf1 then scf2 then then hp) without including 
the magnetization because my material is not magnetic. My hubbard parameter was 
around 20 eV. While the used parameter for the same material in previous papers 
is around 5-6 eV ( Knowing that in previous papers they were extracting the U 
parameter from the litterature). The difference is big between their hubbard 
parameter and mine is that normal or did I do something wrong?





---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat

___
The Qua

Re: [QE-users] “Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response”

[Iurii TIMROV via users]

There is no mistake there. The DFT+Hubbard hands-on was split into two parts 
(due to a lunch break), so the PDF file is the same and repeated twice (just 
scroll it and find the required section).


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mpayami via 
users 
Sent: Tuesday, February 28, 2023 8:32:10 AM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] “Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans 
functionals from linear response”

To Whom It May Concern:

Hi.
Kindly, the some of documents of “Advanced Quantum ESPRESSO tutorial: Hubbard 
and Koopmans functionals from linear response” which has been uploaded to 
"Materials Cloud" are not what supposed to be:
For example,
QE tutorial 2022 - Hands-on: DFT+U and DFT+U+V: How does it work? - Iurii 
Timrov & Matteo Cococcioni
 is not the right one.
I would be grateful for any assistance.

Best regards,
Mahmoud Payami

NSTRI, AEOI
Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98(0)2182066504

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

[Iurii TIMROV via users]

Dear Salma,


There is no need to run two SCF calculations in your case (it is only needed 
for magnetic insulators, see README in example02 of HP).


Cu is a problematic element for HP (linear response theory) because the 3d 
shell is full and in this case the approach is not suitable. For more details 
see J. Chem. Phys. 140, 121105 (2014).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of NAIMI SALMA 

Sent: Tuesday, February 28, 2023 12:29:27 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Dear Giovanni,

You`ll find attached the input files of scf1, scf2 and hp that I used to 
compute the hubbard parameter.

Can you help me to know the exact error please!




---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat


From: users  on behalf of Giovanni 
Cantele 
Sent: Tuesday, February 28, 2023 12:18 PM
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Dear Salma,

hard to say without knowing which material and atomic species you're dealing 
with. Generally speaking, if people expect a 5-6 eV U and you find more than 3 
times more, I would suspect that an error is somwhere in the simulations.
You should certainly check whether you used appropriate calculation parameters, 
e.g. BZ sampling, cutoff(s), and so on.

Giovanni
--

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno mar 28 feb 2023 alle ore 12:04 NAIMI SALMA 
mailto:salma_na...@um5.ac.ma>> ha scritto:
Dear experts,
I'm working on inorganic p-type semiconductor using qe-7.0 . I want to use 
GGA+U, so I computed the U value by following the steps from the HP 
directory/example 02 for NiO (scf1 then scf2 then then hp) without including 
the magnetization because my material is not magnetic. My hubbard parameter was 
around 20 eV. While the used parameter for the same material in previous papers 
is around 5-6 eV ( Knowing that in previous papers they were extracting the U 
parameter from the litterature). The difference is big between their hubbard 
parameter and mine is that normal or did I do something wrong?





---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX 
(www.max-centre.eu)
users mailing list 
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] on-site attraction in DFT+U

[Iurii TIMROV via users]

> Is there a philosophy behind this change?


No, it was just overlooked, here is the fix: 
https://gitlab.com/QEF/q-e/-/merge_requests/2035/diffs


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mpayami via 
users 
Sent: Monday, February 13, 2023 8:20:15 PM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] on-site attraction in DFT+U

Dear QE Developers,

Hi.
I noticed that in QE-6.4.1, it is possible to apply an on-site "attraction" 
(U<0) for Hubbard correction in DFT+U, but in QE-7.1, the code accepts only 
on-site "repulsion" (U>0). Is there a philosophy behind this change?
Thanks in advance.

Best regards,

Mahmoud Payami
NSTRI, AEOI
Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98(0)2182066504

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Zero occupations of Hubbard levels

[Iurii TIMROV via users]

> Now I added J value too since U+J supports noncollinear calculation. But 
> vc-relax calculation gives 'forces in the DFT+U+J scheme are not implemented' 
> error. (Here I'm trying to apply self-consistent procedure for Hubbard and J 
> parameters)

As you can see, it is not implemented

> How can I overcome this problem to compute U and J parameter with hp.x code 
> if it is possible? (like U and V)

This is a different issue. Calculation of J is not implemented in the HP code. 
Either implement it or you can try to use the finite difference approach to 
compute J (using Hubbard_beta), but this is not easy since often there are 
convergence issues and you would need to write a postprocessing code .

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mustafa Özgür 
Sent: Thursday, February 9, 2023 2:07:02 PM
To: Iurii TIMROV; users@lists.quantum-espresso.org
Subject: Ynt: Zero occupations of Hubbard levels

Hi Iurii,

I used ultra soft pps from quantum espresso website. Scalar relativistic for 
'vc-relax' - 'relax' and full relativistic 'scf' - 'nscf'.
Problem is solved by removing 'lforcet' tag from nscf input. However It is not 
giving  "eband, Ef (eV) = ** **" energy output anymore in nscf output file.

Now I added J value too since U+J supports noncollinear calculation. But 
vc-relax calculation gives 'forces in the DFT+U+J scheme are not implemented' 
error. (Here I'm trying to apply self-consistent procedure for Hubbard and J 
parameters)

How can I overcome this problem to compute U and J parameter with hp.x code if 
it is possible? (like U and V)
https://drive.google.com/file/d/1fLyD3OvXiM3w1i2dMfJDpd6_BUBRHlqp/view?usp=share_link

Regards,
Mustafa.

Mustafa Ozgur
PhD Student
ESOGU, Turkey

Gönderen: Iurii TIMROV 
Gönderildi: 8 Şubat 2023 Çarşamba 20:04
Kime: Mustafa Özgür ; Iurii TIMROV 
; Quantum ESPRESSO users Forum 

Konu: Re: Zero occupations of Hubbard levels


Dear Mustafa,


I do not mange to reproduce your problem.


I have used the latest development version of Quantum ESPRESSO (QE) from Gitlab 
(downloaded on 8 February 2023). Also, I changed somewhat your input file to 
make it run faster and also I used norm-conserving fully-relativistic 
pseudopotentials from the PseudoDojo library (because I do not know which ones 
you used). Please try to reproduce my results using the latest development 
version of QE. Here are all the files:

https://drive.google.com/drive/folders/1vWriLf_IZge___Zs9Oh_eQsEECpwy7f7?usp=share_link


If this works, then try once again for your input file using the same 
development version of QE. Please note that there are some inaccuracies in the 
syntax in your input file, so please pay attention to this and fix it.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Iurii 
TIMROV via users 
Sent: Tuesday, February 7, 2023 12:45:02 PM
To: Mustafa Özgür; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Zero occupations of Hubbard levels


Indeed there seems to be a problem. We will investigate this issue and will 
come back to you ASAP.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mustafa Özgür 
Sent: Tuesday, February 7, 2023 11:34:51 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Ynt: Zero occupations of Hubbard levels

Hi Iurii,

Thanks for the fast reply. Here is the Google Drive link.
https://drive.google.com/drive/folders/1JjcbGerQrt7bvPqanKwXT29m7jIGKmId?usp=sharing

Best Regards,
Mustafa.

Mustafa Ozgur
PhD Student
ESOGU, Turkey

Gönderen: Iurii TIMROV via users  adına users 

Gönderildi: 7 Şubat 2023 Salı 13:14
Kime: users@lists.quantum-espresso.org 
Konu: Re: [QE-users] Zero occupations of Hubbard levels


Dear Mustafa,


> Is it possible to calculate DFT+U with noncollinear?


Yes


Currently, in Quantum ESPRESSO this is implemented in the framework of the 
Lichtenstein formulation.


Please provide all the input and output files (using public shared folders, 
e.g.Google Drive) that show the problem.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 6

Re: [QE-users] Zero occupations of Hubbard levels

[Iurii TIMROV via users]

Dear Mustafa,


I do not mange to reproduce your problem.


I have used the latest development version of Quantum ESPRESSO (QE) from Gitlab 
(downloaded on 8 February 2023). Also, I changed somewhat your input file to 
make it run faster and also I used norm-conserving fully-relativistic 
pseudopotentials from the PseudoDojo library (because I do not know which ones 
you used). Please try to reproduce my results using the latest development 
version of QE. Here are all the files:

https://drive.google.com/drive/folders/1vWriLf_IZge___Zs9Oh_eQsEECpwy7f7?usp=share_link


If this works, then try once again for your input file using the same 
development version of QE. Please note that there are some inaccuracies in the 
syntax in your input file, so please pay attention to this and fix it.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Iurii 
TIMROV via users 
Sent: Tuesday, February 7, 2023 12:45:02 PM
To: Mustafa Özgür; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Zero occupations of Hubbard levels


Indeed there seems to be a problem. We will investigate this issue and will 
come back to you ASAP.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mustafa Özgür 
Sent: Tuesday, February 7, 2023 11:34:51 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Ynt: Zero occupations of Hubbard levels

Hi Iurii,

Thanks for the fast reply. Here is the Google Drive link.
https://drive.google.com/drive/folders/1JjcbGerQrt7bvPqanKwXT29m7jIGKmId?usp=sharing

Best Regards,
Mustafa.

Mustafa Ozgur
PhD Student
ESOGU, Turkey

Gönderen: Iurii TIMROV via users  adına users 

Gönderildi: 7 Şubat 2023 Salı 13:14
Kime: users@lists.quantum-espresso.org 
Konu: Re: [QE-users] Zero occupations of Hubbard levels


Dear Mustafa,


> Is it possible to calculate DFT+U with noncollinear?


Yes


Currently, in Quantum ESPRESSO this is implemented in the framework of the 
Lichtenstein formulation.


Please provide all the input and output files (using public shared folders, 
e.g.Google Drive) that show the problem.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mustafa 
Özgür 
Sent: Tuesday, February 7, 2023 8:50:06 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Zero occupations of Hubbard levels

Hi,

I'm trying DFT+U calculation with spin orbit and noncollinear. However the 
current working version is giving the "Hubbard manifold with zero occupations 
is not allowed" error.

Then I downloaded the developed version. It is not giving any error anymore but 
occupation of hubbard levels are still zero for nscf calculation but not for 
scf calculation.

 Number of occupied Hubbard levels =3.6094 for last iteration of scf
 Number of occupied Hubbard levels =0. for nscf

Is it possible to calculate DFT+U with noncollinear? I mean is this the 
problem? or something else. Here I attached scf and nscf inputs and outputs.

Best Regards,
Mustafa.

Mustafa Ozgur
PhD Student
ESOGU, Turkey
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Re: [QE-users] Zero occupations of Hubbard levels

[Iurii TIMROV via users]

Indeed there seems to be a problem. We will investigate this issue and will 
come back to you ASAP.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mustafa Özgür 
Sent: Tuesday, February 7, 2023 11:34:51 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Ynt: Zero occupations of Hubbard levels

Hi Iurii,

Thanks for the fast reply. Here is the Google Drive link.
https://drive.google.com/drive/folders/1JjcbGerQrt7bvPqanKwXT29m7jIGKmId?usp=sharing

Best Regards,
Mustafa.

Mustafa Ozgur
PhD Student
ESOGU, Turkey

Gönderen: Iurii TIMROV via users  adına users 

Gönderildi: 7 Şubat 2023 Salı 13:14
Kime: users@lists.quantum-espresso.org 
Konu: Re: [QE-users] Zero occupations of Hubbard levels


Dear Mustafa,


> Is it possible to calculate DFT+U with noncollinear?


Yes


Currently, in Quantum ESPRESSO this is implemented in the framework of the 
Lichtenstein formulation.


Please provide all the input and output files (using public shared folders, 
e.g.Google Drive) that show the problem.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mustafa 
Özgür 
Sent: Tuesday, February 7, 2023 8:50:06 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Zero occupations of Hubbard levels

Hi,

I'm trying DFT+U calculation with spin orbit and noncollinear. However the 
current working version is giving the "Hubbard manifold with zero occupations 
is not allowed" error.

Then I downloaded the developed version. It is not giving any error anymore but 
occupation of hubbard levels are still zero for nscf calculation but not for 
scf calculation.

 Number of occupied Hubbard levels =3.6094 for last iteration of scf
 Number of occupied Hubbard levels =0. for nscf

Is it possible to calculate DFT+U with noncollinear? I mean is this the 
problem? or something else. Here I attached scf and nscf inputs and outputs.

Best Regards,
Mustafa.

Mustafa Ozgur
PhD Student
ESOGU, Turkey
___
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Re: [QE-users] Zero occupations of Hubbard levels

[Iurii TIMROV via users]

Dear Mustafa,


> Is it possible to calculate DFT+U with noncollinear?


Yes


Currently, in Quantum ESPRESSO this is implemented in the framework of the 
Lichtenstein formulation.


Please provide all the input and output files (using public shared folders, 
e.g.Google Drive) that show the problem.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mustafa 
Özgür 
Sent: Tuesday, February 7, 2023 8:50:06 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Zero occupations of Hubbard levels

Hi,

I'm trying DFT+U calculation with spin orbit and noncollinear. However the 
current working version is giving the "Hubbard manifold with zero occupations 
is not allowed" error.

Then I downloaded the developed version. It is not giving any error anymore but 
occupation of hubbard levels are still zero for nscf calculation but not for 
scf calculation.

 Number of occupied Hubbard levels =3.6094 for last iteration of scf
 Number of occupied Hubbard levels =0. for nscf

Is it possible to calculate DFT+U with noncollinear? I mean is this the 
problem? or something else. Here I attached scf and nscf inputs and outputs.

Best Regards,
Mustafa.

Mustafa Ozgur
PhD Student
ESOGU, Turkey
___
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effects that the Russian military offensive has on their
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Re: [QE-users] Restart of hp.x

[Iurii TIMROV via users]

Dear Pallavi,


You can restart the HP calculation by using the keywords perturb_only_atom, 
start_q, last_q, and others (please see the documentation). This will work 
since the data is stored on the disc. But note that there is no automatic 
restart option (e.g. by specifying restart=.true. or the like).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Chame 
Pallavi 
Sent: Tuesday, January 17, 2023 2:17:49 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Restart of hp.x


Dear all,


I am doing hp.x calculation for DFT+U+V using Quantum Espresso version 7.0. 
While the calculation was going on, it got killed due to failure of one of the 
nodes on which it is running. Is there any possibility to restart the 
calculation instead of starting it from the beginning ?

Thank You.

Pallavi

PhD Department of Chemistry

Indian Institute of Science Education and Research.
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Re: [QE-users] (hp.x output interpretation)How to determine the relationship between atom site n. and the atoms in card ATOMIC_POSITIONS

[Iurii TIMROV via users]

Please check how to make posts on this forum: 
https://www.quantum-espresso.org/users-forum/

In particular, add your affiliation.


> Are these two lists sharing the atom ordering?


Yes


> Is there any documentation written in English explaining this?


No


Regards,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Kefan Chen 

Sent: Tuesday, January 3, 2023 7:56:58 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] (hp.x output interpretation)How to determine the 
relationship between atom site n. and the atoms in card ATOMIC_POSITIONS

Hi there,

I'm using hp.x (QEv7.1) to calculate Hubbard U terms for M1 phase VO2. I got 
following results. We can see that eight oxygen atoms are assigned to 2 
different types with different Hubbard U parameters. However, I started the 
simulation with just one type of oxygen, so I don't know which those oxygen 
atoms with site n. 9-12 are in my ATOMIC_POSITIONS card. I've also attched my 
ATOMIC_POSITIONS card. Are these two lists sharing the atom ordering?

BTW, I was informed to refer to some source code for how these atoms are 
assigned to atom site n. However, I cannot ready Fortran at all(I just have 
some basic knowledge about python). Is there any documentation written in 
English explaining this?

Thank you very much!

Kefan

  Hubbard U parameters:

   site n.  type  label  spin  new_type  new_label  Hubbard U (eV)
 11V   1  1 V  4.8593
 21V   1  1 V  4.8593
 31V   1  1 V  4.8593
 41V   1  1 V  4.8593
 52O   1  2 O  6.5526
 62O   1  2 O  6.5526
 72O   1  2 O  6.5526
 82O   1  2 O  6.5526
 92O   1  3 O3 6.7840
102O   1  3 O3 6.7840
112O   1  3 O3 6.7840
122O   1  3 O3 6.7840


ATOMIC_POSITIONS (crystal)
V 0.29479174070.52296997850.7635252874
V 0.20520825930.02296997850.2364747126
V 0.70520825930.47703002150.2364747126
V 0.79479174070.97703002150.7635252874
O 0.60976346680.28675679390.8954816244
O 0.89023653320.78675679390.1045183756
O 0.39023653320.71324320610.1045183756
O 0.10976346680.21324320610.8954816244
O 0.40820642720.80321546710.6004745602
O 0.09179357280.30321546710.3995254398
O 0.59179357280.19678453290.3995254398
O 0.90820642720.69678453290.6004745602
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Re: [QE-users] new hubbard U syntax in QEv7.1

[Iurii TIMROV via users]

Dear Geng,


Please check this thread: 
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42583.html


> Is there a step by step tutorial for modifying the pseudopotential?


Good idea, we will do that for the next QE release.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Geng Sun 

Sent: Thursday, December 15, 2022 1:39:18 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] new hubbard U syntax in QEv7.1

Dear QE users,
I am running a QE job using the QE-v7.1.
In the input, I would like to add the Hubbard U on the 4f orbital of Ce,
So I added following lines using the new QE syntax,

HUBBARD (ortho-atomic)
U Ce-4f 4.5

However, pw.x complains that:

%%
 Error in routine offset_atom_wfc (1):
 The pseudo for Ce  does not contain labels for atomic orbitals! Please add 
them by hand in the pseudo.
%%

It is not clear to me how to modify the pseudopotential file and add the labels.
Is there a step by step tutorial for modifying the pseudopotential?

Thank you very much,
Best,
Geng


Sent from Mail for Windows

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Re: [QE-users] DFT+U - error when using the pseudopotential projectors

[Iurii TIMROV via users]

Dear Thomas,


> especially the parenthesis - I can somehow understand the problem; I guess it 
> has to do with the possibility to properly project onto the "localized" 
> subspace, but do you know if there is a more rigorous explanation, maybe a 
> publication? Or Iurii? Maybe in one of your papers?


No, I am not aware of any publication where this is discussed. I do not think 
this is discussed anywhere, it is just a technicality (how things are 
implemented).


Regarding the parenthesis: In the older versions of QE (before the new 
DFT+Hubbard syntax introduced in v7.1), the code was considering in some 
routines the last "L channel" (where L is the orbital quantum number) as the 
Hubbard channel. But since v7.1 there is no this logic for DFT+U and DFT+U+V 
("atomic" and "ortho-atomic" projectors), because now the user has to specify 
in the input N and L (where N is the principal quantum number), so there is no 
ambiguity. I presume (but I am not sure) that this might be the reason why 
there is a problem for the "pseudo" type of Hubbard projectors (i.e. the same 
projectors as in VASP) when there are also semicore states (so you have the 
same L twice).


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Thomas Brumme 
Sent: Friday, December 9, 2022 11:18:47 PM
To: Paolo Giannozzi; users@lists.quantum-espresso.org
Cc: Iurii TIMROV
Subject: AW: [QE-users] DFT+U - error when using the pseudopotential projectors


Thanks Paolo for this important information - I haven't had the time yet to 
look at the code itself.


Concerning this small info:

one might run into troubles when using a PP with semicore states with same l as 
valence states
(also otherwhere for DFT+Hubbard)


especially the parenthesis - I can somehow understand the problem; I guess it 
has to do with the
possibility to properly project onto the "localized" subspace, but do you know 
if there is a more

rigorous explanation, maybe a publication? Or Iurii? Maybe in one of your 
papers?


Kind regards


Thomas

--
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - KOE / 103
Bergstr. 66c
01069 Dresden

Tel:  +49 (0)351 463 40844

email: thomas.bru...@tu-dresden.de



Von: Paolo Giannozzi 
Gesendet: Freitag, 9. Dezember 2022 17:06
An: users@lists.quantum-espresso.org
Cc: Brumme, Thomas; Iurii TIMROV
Betreff: Re: [QE-users] DFT+U - error when using the pseudopotential projectors

On 07/12/2022 16:26, Iurii TIMROV via users wrote:

> it might be that something has been broken over the years

it might be, given the complete absence of tests and examples for that
feature. It isn't, though: with a different pseudopotential
(Co.pbesol-n-kjpaw_psl.1.0.0.UPF) not containing semi-core states,
neither the current code nor the first version (5.0.3) implementing
DFT+U with pseudopotential projectors crash. The results seem to be the
same (convergence is nasty as usual so it is difficult to get exactly
the same numbers).

A comment in PW/src/init_q_aeps.f90 seems to confirm that the problem is
in the logic used to choose the projectors:

   ! NOTE: one might run into troubles when using a PP with semicore
   ! states with same l as valence states (also otherwhere for DFT+Hubbard

Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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Re: [QE-users] hp.x root not converged for LiNiO2

[Iurii TIMROV via users]

Dear Börries,


Have you checked the full correspondence (see the bottom of that page) in the 
link you shared?

https://www.mail-archive.com/users@lists.quantum-espresso.org/msg38839.html

There, you will find many discussions about many various issues. Maybe it could 
be useful in your case as well.


Moreover, you can check example01 in the HP folder of Quantum ESPRESSO for 
LiCoO2, and change Co to Ni, and try to proceed.


If nothing works, please share all input AND OUTPUT files via Google Drive.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of "Börries 
von Seggern" 
Sent: Thursday, December 8, 2022 10:01:39 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] hp.x root not converged for LiNiO2

Dear QE-Community,
I am trying to calculate the Hubbard U parameter for Nickel in LiNiO2
using hp.x in qe-7.1 (compiled using intel compilers). Unfortunately the
calculations keep crashing, even when using input files adapted from an
older forum post, in which someone managed to do the hp.x calculation for
LiNiO2 using qe-6.5... (
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg38839.html
).
So far I have tried using different k-point meshes in the scf run, as well
as using a PBE-relaxed geometry and smearing, however using very soft
Pseudopotentials, the calculation keeps crashing for q-point 4, as hp.x
seems to start with a somewhat faulty response function and fails at
converging this giving output such as:
 atom #  1   q point #   4   iter #   2
 kpoint 146 sternheimer_kernel: root not converged, thresh <  2.256E+06
 chi:   1 **   residue:  **
 Average number of iter. to solve lin. system:   33.5
Using very soft PPs (for example excluding semicore states for Ni) from
pslib, hp.x also gives the "S matrix not positive semidefinite error",
which doesn`t happen for harder PPs, as to be expected. However the
sternheimer_kernel: root not converged error unfortunately persists. :/
Do you know, what might be the issue here? Any help would be greatly
appreciated.
Pls find a example input file using harder pps below, as well as the
input/outputfiles in this OneDrive Folder:
https://1drv.ms/u/s!An1DvoEOkGMHhCisvOFIG4uQRE2O?e=cASPwY

Best wishes,

Börries von Seggern

Helmholtz Institute for Materials and Energy Berlin



The SCF-input file (restarted from a less tightly converged SCF run with
smearing):

 &control
 calculation = 'scf'
 restart_mode = 'from_scratch',
 prefix = 'lno'
 pseudo_dir = 'pseudo'
 outdir = 'tmp'
 verbosity = 'normal'
 tstress=.true.
/

&system
ibrav = 5,
celldm(1) = 9.5631,
celldm(4) = 0.83635,
nat = 4,
ntyp = 3,
ecutwfc = 110.0,
ecutrho = 660.0,
nspin = 2,
occupations ='fixed',
tot_magnetization = 1.00,
nbnd = 17
/

 &electrons
conv_thr =  1.d-15
mixing_beta = 0.2
electron_maxstep=250
startingpot='file'
startingwfc='file'
/

ATOMIC_SPECIES
Ni   58.6934  Ni.pbe-spn-rrkjus_psl.1.0.0.UPF
O15.999   O.pbe-n-rrkjus_psl.1.0.0.UPF
Li   6.941Li.pbe-s-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
Ni   0.00   0.00   0.00
O0.2582132811   0.2582132811   0.2582132811
O0.7417867189   0.7417867189   0.7417867189
Li   0.50   0.50   0.50

K_POINTS {automatic}
  12 12 12 0 0 0

HUBBARD {ortho-atomic}
   U Ni-3d 0.0001

And the corresponding hp.x input file:

 &inputhp
prefix = 'lno',
outdir = 'tmp',
nq1 = 2, nq2 = 2, nq3 = 2,
alpha_mix=0.1!default 0.3, try 0.1 when in trouble
slightly
iverbosity = 2

/


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Re: [QE-users] DFT+U - error when using the pseudopotential projectors

[Iurii TIMROV via users]

Dear Thomas,


> Does anyone ever used the pseudo projectors?


I have been interested in this well, but I did not have time to play with it. 
As far as I know, this type of projectors and the corresponding code are rarely 
used and it might be that something has been broken over the years, but I am 
not sure. The reference person for this implementation is Prof. Andrea Dal 
Corso, or you can check by yourself the code and see what could be the issue if 
you have time/experience.  Maybe someone else can comment more on this.


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Thomas 
Brumme 
Sent: Wednesday, December 7, 2022 4:15:18 PM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] DFT+U - error when using the pseudopotential projectors

Dear all,

I wanted to try different projectors in my calculations in order to
estimate their influence and also to
see if this could explain certain differences we see in comparison with
VASP calculations. I will paste
the input file below. Now, in order to use the pseudos of the pslibary
and to be sure that the
projectors are there, I recreated the corresponding pseudos, explicitly
setting lsave_wfc = .true. as
mentioned in the INPUT_PW files. Yet, the calculation does not start but
stops with this error:

  > QQ_AE matrix:
  0.985684 0.060950 0.00 0.00 0.00 0.00
  0.060950 0.086116 0.00 0.00 0.00 0.00
  0.00 0.00 0.970171-0.011672 0.00 0.00
  0.00 0.00-0.011672 0.513952 0.00 0.00
  0.00 0.00 0.00 0.00 0.829735 0.134914
  0.00 0.00 0.00 0.00 0.134914 0.343559
  nbH=  -1 , lH   2

  %%
  Error in routine init_q_aeps (1):
  could not set nbH
  %%

  stopping ...

I could not find anything related to this error in the mailing list.
Does anyone ever used the pseudo
projectors? Because usually it is suggested to use ortho-atomic... Ah, I
used the developer version
of QE from yesterday, so it should be pretty recent.

Any help concerning the proper usage of the pseudo projectors in the
DFT+U approach is highly
appreciated :)

Kind regards

Thomas Brumme


The input:

&control
 calculation='vc-relax'
 restart_mode='from_scratch',
 prefix='CoPS3'
 pseudo_dir = '/home/tbrumme/pseudos/pslibrary.1.0.0/pbesol/'
 outdir='/scratch/ws/0/tbrumme-WSe2_MoSe2/'
 verbosity='high'
 max_seconds=84600,
  /
  &system
 ibrav = 0,
 nat = 20,
 ntyp = 4,
 nspin = 2,
 ecutwfc = 80.0,
 ecutrho = 640.0,
 occupations = 'smearing',
 smearing = 'mv',
 degauss = 0.02,
 starting_magnetization(1) =  2.0,
 starting_magnetization(2) = -2.0,
 vdw_corr = 'grimme-d3'
 dftd3_version = 4
 Hubbard_occ(1,1) = 7.00
 Hubbard_occ(2,1) = 7.00
/
&electrons
 conv_thr =  1.d-8
 mixing_beta = 0.2
 electron_maxstep = 500
/
&ions
/
&cell
/
ATOMIC_SPECIES
Co1  58.93  Co.pbesol-spn-kjpaw_psl.1.0.0.UPF
Co2  58.93  Co.pbesol-spn-kjpaw_psl.1.0.0.UPF
P30.97   P.pbesol-n-kjpaw_psl.1.0.0.UPF
S32.06   S.pbesol-n-kjpaw_psl.1.0.0.UPF

K_POINTS {automatic}
6 4 6 0 0 0

CELL_PARAMETERS (angstrom)
   5.8969998360 0.00 0.00
   0.0010.2159996033 0.00
  -1.9672647655 0.00 6.3670060311
ATOMIC_POSITIONS (angstrom)
Co1  0.0 3.394776821 0.0
Co2  0.0 6.821222782 0.0
Co2  2.948499918 8.502776146 0.0
Co1  2.948499918 1.713223100 0.0
P0.002085491 0.0 1.088757992
P3.927649736 0.0 5.278247833
P2.950585365 5.107999802 1.088757992
P0.979149818 5.107999802 5.278247833
S3.915214777 0.0 1.566283464
S0.014520367 0.0 4.800722599
S0.966715097 5.107999802 1.566283464
S2.963020086 5.107999802 4.800722599
S0.992270052 1.715266347 1.559916496
S2.937465191 8.500733376 4.807089329
S2.937465191 1.715266347 4.807089329
S0.992270052 8.500733376 1.559916496
S3.940770149 6.823265553 1.559916496
S   -0.011034934 3.392733574 4.807089329
S   -0.011034934 6.823265553 4.807089329
S3.940770149 3.392733574 1.559916496

HUBBARD pseudo
U Co1-

Re: [QE-users] Hubbard_occ()

[Iurii TIMROV via users]

> How can one benefit using this variable in DFT+U calculations?


1) E.g. in FeO, the calculation can converge to different metallic local minima 
and this is sensitive to the initial occupations (Hubbard_occ). In any case, to 
converge to the insulating ground state in FeO stating_ns_eigenvalue must be 
used.

2) Hubbard_occ could be useful to overcome one limitation of the pw.x code. 
Namely, currently +U cannot be applied to states that are fully empty. By 
setting Hubbard_occ to some small number allows to overcome this limitation 
(another option is to change the occupations in the pseudo by hand).


Maybe there are other cases when Hubbard_occ could be useful.


But if you want to converge to different local minima in magnetic systems, then 
it is better to use occupation matrix constraints (in the future versions of QE 
this should be made available).


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mahmoud Payami Shabestari 
Sent: Tuesday, December 6, 2022 3:43:10 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Hubbard_occ()

Dear Iurii,
As you suggested, I downloaded and compiled it from gitlab.
I did not see any changes in my expected results.
In fact, when I use the variable Hubbard_occ with different input values for a 
given system,
the sum of diagonal elements of the starting occ matrix correctly reproduces 
the given value of Hubbard_occ. However, in the selfconsistent stage, the 
occupation matrices converge to the same elements. In the examples of 
test-suite, the chosen values for that variable is a trivial value.
How can one benefit using this variable in DFT+U calculations?

Bests,
Mahmoud


I would try to download the latest QE version from Gitlab and try again. How do 
you benchmark whether the code behaves as expected or not? Do you have a 
reference with the older version of QE?

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mahmoud Payami Shabestari 
Sent: Tuesday, December 6, 2022 4:22:32 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Hubbard_occ()

Dear Iurii,
The errors mentioned in previous post was a "gcc" problem and solved; please 
ignore it.
I applied the bugfixes in the mentioned links, but nothing new results happened!
The fixes was all about the "-ve" and "+ve" values for Hubbard_occ.
One other question: I am not a professional user of gitlab, and I do not know 
how to apply the bugfixes on the fly by using something like "patch" command. 
Could anybody please help me in this respect?

Bests,
Mahmoud




https://gitlab.com/QEF/q-e/-/merge_requests/1976/diffs
https://gitlab.com/QEF/q-e/-/merge_requests/1973/diffs

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mahmoud Payami Shabestari 
Sent: Monday, December 5, 2022 4:32:05 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Hubbard_occ()

Dear Iurii,
Hi.
Thank you so much for your kind prompt response.
I used the development version of PW at gitlab, but encountered the following 
error message:

===
In file included from /usr/include/bits/floatn.h(119),
 from /usr/include/stdio.h(406),
 from copy.c(3):
/usr/include/bits/floatn-common.h(214): error: invalid combination of type 
specifiers
  typedef float _Float32;
^
+++=

Could you please mention which files of 7.1 should be replaced from gitlab to 
fix the problem?

Thank you in advance.
Best regards,
Mahmoud




From: Iurii TIMROV via users 
To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users 
Forum" 
Date: Mon, 5 Dec 2022 14:50:14 +
Subject: Re: [QE-users] Hubbard_occ()

> I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading 
> the occupation from pseudopotential. It seems that it is not functioning 
> yet?! I get the same results for different values of Hubbard_occ.

There is a bug in QE-7.1. It has been fixed in the development version on 
Gitlab about a month ago.

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mahm

Re: [QE-users] Hubbard_occ()

[Iurii TIMROV via users]

I would try to download the latest QE version from Gitlab and try again. How do 
you benchmark whether the code behaves as expected or not? Do you have a 
reference with the older version of QE?

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mahmoud Payami Shabestari 
Sent: Tuesday, December 6, 2022 4:22:32 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Hubbard_occ()

Dear Iurii,
The errors mentioned in previous post was a "gcc" problem and solved; please 
ignore it.
I applied the bugfixes in the mentioned links, but nothing new results happened!
The fixes was all about the "-ve" and "+ve" values for Hubbard_occ.
One other question: I am not a professional user of gitlab, and I do not know 
how to apply the bugfixes on the fly by using something like "patch" command. 
Could anybody please help me in this respect?

Bests,
Mahmoud




https://gitlab.com/QEF/q-e/-/merge_requests/1976/diffs
https://gitlab.com/QEF/q-e/-/merge_requests/1973/diffs

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mahmoud Payami Shabestari 
Sent: Monday, December 5, 2022 4:32:05 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Hubbard_occ()

Dear Iurii,
Hi.
Thank you so much for your kind prompt response.
I used the development version of PW at gitlab, but encountered the following 
error message:

===
In file included from /usr/include/bits/floatn.h(119),
 from /usr/include/stdio.h(406),
 from copy.c(3):
/usr/include/bits/floatn-common.h(214): error: invalid combination of type 
specifiers
  typedef float _Float32;
^
+++=

Could you please mention which files of 7.1 should be replaced from gitlab to 
fix the problem?

Thank you in advance.
Best regards,
Mahmoud




From: Iurii TIMROV via users 
To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users 
Forum" 
Date: Mon, 5 Dec 2022 14:50:14 +
Subject: Re: [QE-users] Hubbard_occ()

> I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading 
> the occupation from pseudopotential. It seems that it is not functioning 
> yet?! I get the same results for different values of Hubbard_occ.

There is a bug in QE-7.1. It has been fixed in the development version on 
Gitlab about a month ago.

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mahmoud 
Payami Shabestari via users 
Sent: Monday, December 5, 2022 3:48:03 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Hubbard_occ()

Dear All,
I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading 
the occupation from pseudopotential. It seems that it is not functioning yet?! 
I get the same results for different values of Hubbard_occ.
Any comment is highly appreciated.

Bests,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran

Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504


___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Hubbard_occ()

[Iurii TIMROV via users]

> Could you please mention which files of 7.1 should be replaced from gitlab to 
> fix the problem?


https://gitlab.com/QEF/q-e/-/merge_requests/1976/diffs

https://gitlab.com/QEF/q-e/-/merge_requests/1973/diffs


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mahmoud Payami Shabestari 
Sent: Monday, December 5, 2022 4:32:05 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Hubbard_occ()

Dear Iurii,
Hi.
Thank you so much for your kind prompt response.
I used the development version of PW at gitlab, but encountered the following 
error message:

===
In file included from /usr/include/bits/floatn.h(119),
 from /usr/include/stdio.h(406),
 from copy.c(3):
/usr/include/bits/floatn-common.h(214): error: invalid combination of type 
specifiers
  typedef float _Float32;
^
+++=

Could you please mention which files of 7.1 should be replaced from gitlab to 
fix the problem?

Thank you in advance.
Best regards,
Mahmoud




From: Iurii TIMROV via users 
To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users 
Forum" 
Date: Mon, 5 Dec 2022 14:50:14 +
Subject: Re: [QE-users] Hubbard_occ()

> I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading 
> the occupation from pseudopotential. It seems that it is not functioning 
> yet?! I get the same results for different values of Hubbard_occ.

There is a bug in QE-7.1. It has been fixed in the development version on 
Gitlab about a month ago.

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mahmoud 
Payami Shabestari via users 
Sent: Monday, December 5, 2022 3:48:03 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Hubbard_occ()

Dear All,
I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading 
the occupation from pseudopotential. It seems that it is not functioning yet?! 
I get the same results for different values of Hubbard_occ.
Any comment is highly appreciated.

Bests,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran

Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504


___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Hubbard_occ()

[Iurii TIMROV via users]

> I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading 
> the occupation from pseudopotential. It seems that it is not functioning 
> yet?! I get the same results for different values of Hubbard_occ.


There is a bug in QE-7.1. It has been fixed in the development version on 
Gitlab about a month ago.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mahmoud 
Payami Shabestari via users 
Sent: Monday, December 5, 2022 3:48:03 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Hubbard_occ()

Dear All,
I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading 
the occupation from pseudopotential. It seems that it is not functioning yet?! 
I get the same results for different values of Hubbard_occ.
Any comment is highly appreciated.

Bests,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran

Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504


___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Problem with Parallelization of Hp.x

[Iurii TIMROV via users]

> In regards to the DFT+U+V I was following this line from the paper "for the 
> sake of activating the Hubbard-related machinery (in the DFT+U+V case, there 
> is no need to initialize V, instead initialize U for O(2p)).” Does this refer 
> to something else?

Actually this is not correct, sorry! One needs to specify at least one V to 
activate the DFT+U+V machinery.

> If I output each HP runs to different output directories, how would I 
> recombine the results at the end?

You need to copy all files back to the same temporary folder and run the last 
step with compute_hp=.true. (Please check the exemples in the HP folder of 
Quantum ESPRESSO).

HTH

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Jamie Holber 
Sent: Friday, December 2, 2022 5:58:39 PM
To: Iurii TIMROV
Cc: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem with Parallelization of Hp.x

Hi Iurii,

Thanks for the quick resolution!

In regards to the DFT+U+V I was following this line from the paper "for the 
sake of activating the Hubbard-related machinery (in the DFT+U+V case, there is 
no need to initialize V, instead initialize U for O(2p)).” Does this refer to 
something else?

If I output each HP runs to different output directories, how would I recombine 
the results at the end?

Best,
Jamie

On Dec 2, 2022, at 11:44 AM, Iurii TIMROV 
mailto:iurii.tim...@epfl.ch>> wrote:

Dear Jamie,

First of all, please note that you are not performing the DFT+U+V calculation 
but DFT+U because you specified this:

HUBBARD {ortho-atomic}
U Fe1-3d 1e-10
U Fe2-3d 1e-10
U Mn1-3d 1e-10
U Mn2-3d 1e-10
U O-2p 1e-10

The pw.x code will perform DFT+U+V only if it detects at least one V parameter 
in the input. So you should specify e.g. this:

HUBBARD {ortho-atomic}
U Fe1-3d 1e-10
U Fe2-3d 1e-10
U Mn1-3d 1e-10
U Mn2-3d 1e-10
V Fe1-3d O-2p 1 5 1e-10

I specified some random couple: 1st and 5th atom. The HP code will consider all 
O atoms as Hubbard atoms and will perturb non-equivalent O atoms.

Now, coming to your problem. Your calculations crash because you are using the 
same temporary directory for all calculations: outdir='outdir/'. So independent 
HP calculations write and read to/from the same folder and this creates a mess. 
Instead, for each independent calculation you need to use a separate temporary 
directory, e.g. outdir1, outdir2, etc. So once you performed  the ground-state 
calculation using pw.x, just copy outdir to outdir1, outdir2, ... and run 
independent HP calculations simultaneously:
HP run 1 : perturb_only_atom(5) = .true. -> outdir1
HP run 2 : perturb_only_atom(6) = .true. -> outdir2
...

HTH

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Jamie Holber mailto:hol...@umich.edu>>
Sent: Friday, December 2, 2022 5:04:00 PM
To: Iurii TIMROV
Cc: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem with Parallelization of Hp.x

Just uploaded.

Thanks,
Jamie

On Dec 2, 2022, at 10:56 AM, Iurii TIMROV 
mailto:iurii.tim...@epfl.ch>> wrote:

Thanks! Could you upload please also the input and output files of the pw.x 
calculations?

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334


From: Jamie Holber mailto:hol...@umich.edu>>
Sent: Friday, December 2, 2022 4:45:13 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem with Parallelization of Hp.x

Hi Iurii,

Thanks for the response. I don’t believe it is a problem with disc space 
because when I run the hp calculations in serial or I run hp.x calculations at 
the same time with different outdir they run successfully.

I have uploaded the hp files to the google drive linked. I attempted to run 
hp_atom5.in and hp_atom6.in at the same time.
https://drive.google.com/drive/folders/1gRVALU0B8CLsaKBZpXzvEFAHcb5dMXZ_?usp=share_link

Thank you,
Jamie

On Dec 2, 2022, at 6:04 AM, Iurii TIMROV via users 
mailto:users@lists.quantum-espresso.org>> 
wrote:

Dear Jamie,

The problem seems to occur when writing or reading files on a disc. Are you 
sure that you have enough free disc space?

Could you provide please more details about your calculations? Please share 
your input and output files for all pw.x and hp.x calculations that fail (e.g. 
using Google Drive).

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THE

Re: [QE-users] Problem with Parallelization of Hp.x

[Iurii TIMROV via users]

Dear Jamie,


First of all, please note that you are not performing the DFT+U+V calculation 
but DFT+U because you specified this:

HUBBARD {ortho-atomic}
U Fe1-3d 1e-10
U Fe2-3d 1e-10
U Mn1-3d 1e-10
U Mn2-3d 1e-10
U O-2p 1e-10


The pw.x code will perform DFT+U+V only if it detects at least one V parameter 
in the input. So you should specify e.g. this:

HUBBARD {ortho-atomic}
U Fe1-3d 1e-10
U Fe2-3d 1e-10
U Mn1-3d 1e-10
U Mn2-3d 1e-10
V Fe1-3d O-2p 1 5 1e-10

I specified some random couple: 1st and 5th atom. The HP code will consider all 
O atoms as Hubbard atoms and will perturb non-equivalent O atoms.

Now, coming to your problem. Your calculations crash because you are using the 
same temporary directory for all calculations: outdir='outdir/'. So independent 
HP calculations write and read to/from the same folder and this creates a mess. 
Instead, for each independent calculation you need to use a separate temporary 
directory, e.g. outdir1, outdir2, etc. So once you performed the ground-state 
calculation using pw.x, just copy outdir to outdir1, outdir2, ... and run 
independent HP calculations simultaneously:
HP run 1 : perturb_only_atom(5) = .true. -> outdir1
HP run 2 : perturb_only_atom(6) = .true. -> outdir2
...

HTH

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Jamie Holber 
Sent: Friday, December 2, 2022 5:04:00 PM
To: Iurii TIMROV
Cc: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem with Parallelization of Hp.x

Just uploaded.

Thanks,
Jamie

On Dec 2, 2022, at 10:56 AM, Iurii TIMROV 
mailto:iurii.tim...@epfl.ch>> wrote:

Thanks! Could you upload please also the input and output files of the pw.x 
calculations?

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Jamie Holber mailto:hol...@umich.edu>>
Sent: Friday, December 2, 2022 4:45:13 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem with Parallelization of Hp.x

Hi Iurii,

Thanks for the response. I don’t believe it is a problem with disc space 
because when I run the hp calculations in serial or I run hp.x calculations at 
the same time with different outdir they run successfully.

I have uploaded the hp files to the google drive linked. I attempted to run 
hp_atom5.in and hp_atom6.in at the same time.
https://drive.google.com/drive/folders/1gRVALU0B8CLsaKBZpXzvEFAHcb5dMXZ_?usp=share_link

Thank you,
Jamie

On Dec 2, 2022, at 6:04 AM, Iurii TIMROV via users 
mailto:users@lists.quantum-espresso.org>> 
wrote:

Dear Jamie,

The problem seems to occur when writing or reading files on a disc. Are you 
sure that you have enough free disc space?

Could you provide please more details about your calculations? Please share 
your input and output files for all pw.x and hp.x calculations that fail (e.g. 
using Google Drive).

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334


From: users 
mailto:users-boun...@lists.quantum-espresso.org>>
 on behalf of Jamie Holber mailto:hol...@umich.edu>>
Sent: Thursday, December 1, 2022 9:03:19 PM
To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>
Subject: [QE-users] Problem with Parallelization of Hp.x

Hello everyone,

I am trying to replicate the U+V calculations for LiMnFePo4 as described in 
Timrov, Iurii, Nicola Marzari, and Matteo Cococcioni. "HP--A code for the 
calculation of Hubbard parameters using density-functional perturbation 
theory." arXiv  preprint arXiv:2203.15684 
(2022).<https://arxiv.org/pdf/2203.15684.pdf> The hp files run fine when I run 
them one at a time. However, when I try to parallelize over different perturbed 
atoms by running them simultaneously as described in section 4.2 I receive 
errors and at least one run fails.  I have tried it on two different computing 
cluster and they both failed, but with different error messages. I’ve included 
the input files/errors below. Does anyone know of a way to solve this issue?

Input file 1:
&inputhp
prefix = 'olivine', outdir='outdir/',
nq1 = 1, nq2 = 2, nq3 = 3,
conv_thr_chi = 1.0d-7,
niter_max=250,
dist_thr = 5.D-3
perturb_only_atom(5) = .true.
/

Input file 2:
&inputhp
prefix = 'olivine', outdir='outdir/',
nq1 = 1, nq2 = 2, nq3 = 3,
conv_thr_chi = 1.0d-7,
niter_max=250,
dist_thr

Re: [QE-users] Problem with Parallelization of Hp.x

[Iurii TIMROV via users]

Thanks! Could you upload please also the input and output files of the pw.x 
calculations?


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Jamie Holber 
Sent: Friday, December 2, 2022 4:45:13 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem with Parallelization of Hp.x

Hi Iurii,

Thanks for the response. I don’t believe it is a problem with disc space 
because when I run the hp calculations in serial or I run hp.x calculations at 
the same time with different outdir they run successfully.

I have uploaded the hp files to the google drive linked. I attempted to run 
hp_atom5.in and hp_atom6.in at the same time.
https://drive.google.com/drive/folders/1gRVALU0B8CLsaKBZpXzvEFAHcb5dMXZ_?usp=share_link

Thank you,
Jamie

On Dec 2, 2022, at 6:04 AM, Iurii TIMROV via users 
mailto:users@lists.quantum-espresso.org>> 
wrote:

Dear Jamie,

The problem seems to occur when writing or reading files on a disc. Are you 
sure that you have enough free disc space?

Could you provide please more details about your calculations? Please share 
your input and output files for all pw.x and hp.x calculations that fail (e.g. 
using Google Drive).

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users 
mailto:users-boun...@lists.quantum-espresso.org>>
 on behalf of Jamie Holber mailto:hol...@umich.edu>>
Sent: Thursday, December 1, 2022 9:03:19 PM
To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>
Subject: [QE-users] Problem with Parallelization of Hp.x

Hello everyone,

I am trying to replicate the U+V calculations for LiMnFePo4 as described in 
Timrov, Iurii, Nicola Marzari, and Matteo Cococcioni. "HP--A code for the 
calculation of Hubbard parameters using density-functional perturbation 
theory." arXiv preprint arXiv:2203.15684 
(2022).<https://arxiv.org/pdf/2203.15684.pdf> The hp files run fine when I run 
them one at a time. However, when I try to parallelize over different perturbed 
atoms by running them simultaneously as described in section 4.2 I receive 
errors and at least one run fails.  I have tried it on two different computing 
cluster and they both failed, but with different error messages. I’ve included 
the input files/errors below. Does anyone know of a way to solve this issue?

Input file 1:
&inputhp
prefix = 'olivine', outdir='outdir/',
nq1 = 1, nq2 = 2, nq3 = 3,
conv_thr_chi = 1.0d-7,
niter_max=250,
dist_thr = 5.D-3
perturb_only_atom(5) = .true.
/

Input file 2:
&inputhp
prefix = 'olivine', outdir='outdir/',
nq1 = 1, nq2 = 2, nq3 = 3,
conv_thr_chi = 1.0d-7,
niter_max=250,
dist_thr = 5.D-3
perturb_only_atom(6) = .true.
/

Errors from computing cluster 1

Error termination. Backtrace:
At line 700 of file buffers.f90 (unit = 20, file = 'outdir/olivine.wfc1')
Fortran runtime error: File cannot be deleted

Error termination. Backtrace:
#0  0x479784 in __buffers_MOD_close_buffer
at /home/jholber/LFP/QE_studies/copy/qe-7.1/PW/src/buffers.f90:700
#1  0x405a27 in hp_close_q_
at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_close_q.f90:28
#2  0x4057c1 in hp_main
at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_main.f90:143
#3  0x404fac in main
at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_main.f90:14

Errors from Computer clusters 2


 %%
 Error in routine davcio (22):
 error writing file 
"/home/holber/q-e/HP/examples/LFP/../../tempdir/HP/LFP.dwfc11"
 %%


Thank you,
Jamie Holber
University of Michigan
___
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effects that the Russian military of

Re: [QE-users] Problem with Parallelization of Hp.x

[Iurii TIMROV via users]

Dear Jamie,


The problem seems to occur when writing or reading files on a disc. Are you 
sure that you have enough free disc space?


Could you provide please more details about your calculations? Please share 
your input and output files for all pw.x and hp.x calculations that fail (e.g. 
using Google Drive).


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Jamie 
Holber 
Sent: Thursday, December 1, 2022 9:03:19 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Problem with Parallelization of Hp.x

Hello everyone,

I am trying to replicate the U+V calculations for LiMnFePo4 as described in 
Timrov, Iurii, Nicola Marzari, and Matteo Cococcioni. "HP--A code for the 
calculation of Hubbard parameters using density-functional perturbation 
theory." arXiv preprint arXiv:2203.15684 
(2022). The hp files run fine when I run 
them one at a time. However, when I try to parallelize over different perturbed 
atoms by running them simultaneously as described in section 4.2 I receive 
errors and at least one run fails.  I have tried it on two different computing 
cluster and they both failed, but with different error messages. I’ve included 
the input files/errors below. Does anyone know of a way to solve this issue?

Input file 1:
&inputhp
prefix = 'olivine', outdir='outdir/',
nq1 = 1, nq2 = 2, nq3 = 3,
conv_thr_chi = 1.0d-7,
niter_max=250,
dist_thr = 5.D-3
perturb_only_atom(5) = .true.
/

Input file 2:
&inputhp
prefix = 'olivine', outdir='outdir/',
nq1 = 1, nq2 = 2, nq3 = 3,
conv_thr_chi = 1.0d-7,
niter_max=250,
dist_thr = 5.D-3
perturb_only_atom(6) = .true.
/

Errors from computing cluster 1

Error termination. Backtrace:
At line 700 of file buffers.f90 (unit = 20, file = 'outdir/olivine.wfc1')
Fortran runtime error: File cannot be deleted

Error termination. Backtrace:
#0  0x479784 in __buffers_MOD_close_buffer
at /home/jholber/LFP/QE_studies/copy/qe-7.1/PW/src/buffers.f90:700
#1  0x405a27 in hp_close_q_
at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_close_q.f90:28
#2  0x4057c1 in hp_main
at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_main.f90:143
#3  0x404fac in main
at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_main.f90:14

Errors from Computer clusters 2


 %%
 Error in routine davcio (22):
 error writing file 
"/home/holber/q-e/HP/examples/LFP/../../tempdir/HP/LFP.dwfc11"
 %%


Thank you,
Jamie Holber
University of Michigan
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Last SCF step of a vc-relax job in DFT+U

[Iurii TIMROV via users]

> What are the advantages of this choice?


Without this "trick", for some systems the final SCF calculation might not 
converge to the same ground state as in the vc-relax run.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mahmoud 
Payami Shabestari 
Sent: Wednesday, November 30, 2022 9:19:52 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Last SCF step of a vc-relax job in DFT+U

I found the following statement in release-notes:

New in 6.7 version:
  * In vc-relax with Hubbard corrections, the final SCF calculation is done by
reading atomic occupations from file produced during the vc-relax
(rather than recomputing them from scratch).

What are the advantages of this choice? Does it inform about possible 
transition among metastable states?

Mahmoud
From: "Mahmoud Payami Shabestari" 
To: "users@lists.quantum-espresso.org" 
Date: Wed, 30 Nov 2022 10:49:09 +0330
Subject: [QE-users] Last SCF step of a vc-relax job in DFT+U

Dear All,
Hi.

As far as I know from, in a vc-relax job for a normal system, when the 
calculated pressure in the last scf (which starts with optimized lattice 
parameters and atomic positions, while keeping other input values fixed) is 
much higher than default 0.5kbar value, it implies that one has to increase 
ecutwfc, ecutrho, ... until this large difference disappears.
In a DFT+U run, I encountered such a problem. But when I performed a separate 
scf but with optimized cell parameters and atomic positions, I get the 
optimized value for pressure say 0.01 kbar, which is perfect. I am using QE-7.1.
Does it mean that in the last scf run of vc-relax the diagonalised ocuupation 
matrices are used instead of the values specified in the input?
Thanks in advance.

Best regards,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran

Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504


___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] hp.x : Error in routine hp_readin (1):

[Iurii TIMROV via users]

Dear Purinut Sae-fu,


> Hubbard_J0(1) = 1.0d-10

You should remove this because the HP code cannot compute J0 at present.


> Hubbard_U(1) = 1.0d-10


Since you are applying U to Co, you need to list all Co atoms first in the 
ATOMIC_POSITIONS card otherwise the HP code will complain and stop.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of PURINUT 
SAE-FU 
Sent: Tuesday, November 29, 2022 9:34:38 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] hp.x : Error in routine hp_readin (1):

Hello all

I'm trying to calculate the Hubbard parameters using the hp.x code in the q-e 
6.7 packages. Firstly, the DFT+U calculation is implemented as follows this 
input file

&CONTROL
 calculation = 'scf'
 outdir = './'
 prefix = 'bntco'
 pseudo_dir = '../Pseudopotential'
 tprnfor = .true.
 tstress = .true.
 disk_io = 'low'
/
&SYSTEM
 ecutwfc = 90
 ecutrho = 720
 degauss = 2.2049585400d-02
 ibrav = 0
 nat = 62
 nosym = .false.
 nspin = 2
 ntyp = 5
 occupations = 'smearing'
 smearing = 'cold'
 starting_magnetization(1) = 2.9411764706d-01
 starting_magnetization(2) = 1.00d-01
 starting_magnetization(3) = 1.00d-01
 starting_magnetization(4) = 1.00d-01
 starting_magnetization(5) = 1.00d-01
 lda_plus_u = .true.
 U_projection_type = 'ortho-atomic'
 Hubbard_U(1) = 1.0d-10
 Hubbard_J0(1) = 1.0d-10
/
&ELECTRONS
 conv_thr = 1.d-10
 diagonalization = 'cg'
 electron_maxstep = 300
 mixing_beta = 0.4
/
&IONS

/
ATOMIC_SPECIES
Co 58.933195  Co.pbe-spn-kjpaw_psl.0.3.1.UPF
Ba 137.327  Ba.pbe-spn-kjpaw_psl.1.0.0.UPF
Na 22.98977   Na.pbe-spn-kjpaw_psl.1.0.0.UPF
O  15.9994  O.pbe-n-kjpaw_psl.1.0.0.UPF
Te 127.6    Te.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (crystal)
Te   0.354770   0.343590   0.75
Te   0.656410   0.011180   0.75
Te   0.988820   0.645230   0.75
Te   0.645230   0.656410   0.25
Te   0.343590   0.988820   0.25
Te   0.011180   0.354770   0.25
Co   0.358460   0.350990   0.409960
Co   0.649010   0.007470   0.409960
Co   0.992530   0.641540   0.409960
Co   0.641540   0.649010   0.909960
Co   0.350990   0.992530   0.909960
Co   0.007470   0.358460   0.909960
Co   0.641540   0.649010   0.590040
Co   0.350990   0.992530   0.590040
Co   0.007470   0.358460   0.590040
Co   0.358460   0.350990   0.090040
Co   0.649010   0.007470   0.090040
Co   0.992530   0.641540   0.090040
Co   0.67   0.33   0.75
Co   0.33   0.67   0.25
Na   0.33   0.67   0.577700
Na   0.67   0.33   0.077700
Na   0.67   0.33   0.422300
Na   0.33   0.67   0.922300
O0.457100   0.580300   0.75
O0.419700   0.876800   0.75
O0.123200   0.542900   0.75
O0.542900   0.419700   0.25
O0.580300   0.123200   0.25
O0.876800   0.457100   0.25
O0.208000   0.316800   0.591400
O0.683200   0.891200   0.591400
O0.108800   0.792000   0.591400
O0.792000   0.683200   0.091400
O0.316800   0.108800   0.091400
O0.891200   0.208000   0.091400
O0.792000   0.683200   0.408600
O0.316800   0.108800   0.408600
O0.891200   0.208000   0.408600
O0.208000   0.316800   0.908600
O0.683200   0.891200   0.908600
O0.108800   0.792000   0.908600
O0.52   0.386200   0.899600
O0.613800   0.133800   0.899600
O0.866200   0.48   0.899600
O0.48   0.613800   0.399600
O0.386200   0.866200   0.399

Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system

[Iurii TIMROV via users]

> If it works, I can use vc-relax with ibrav= -12 and cell_dofree= 'ibrav'  to 
> calculate the Hubbard U parameter. Do you think this will be the right 
> approach?


Let's see what you obtain. I do not see anything wrong with this approach.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Vivekanand Shukla 
Sent: Monday, November 28, 2022 10:33:11 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem in vc-relax calculation with Hubbard U in 
magnetic system


Dear Iurri,



I tried with ibrav = 12, but it also ended up with a similar problem with the 
lattice. I have submitted another calculation with ibrav= -12 and cell_dofree = 
'ibrav'.


If it works, I can use vc-relax with ibrav= -12 and cell_dofree= 'ibrav'  to 
calculate the Hubbard U parameter. Do you think this will be the right approach?


Sincerely

Vivek


From: Iurii TIMROV 
Sent: Sunday, November 27, 2022 12:17:36 PM
To: Vivekanand Shukla; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem in vc-relax calculation with Hubbard U in 
magnetic system


> The output structure does not hold the monoclinic symmetry; Hubbard U should 
> help it achieve that. However, I do not get it despite using any Hubbard U.


Maybe you can try to impose the monoclinic symmetry (ibrav = 12 or -12), apply 
+U, and use cell_dofree = "ibrav" during the vc-relax calculation.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Vivekanand Shukla 
Sent: Friday, November 25, 2022 5:30:59 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem in vc-relax calculation with Hubbard U in 
magnetic system


Dear Iurii,


Thank you for the reference links. I followed them and ran some tests. It works 
with U prediction. However, with CoPS3, I wonder whether even Hubbard's 
inclusion is working.


So there is some change. Is it not what you expect?


Problem: Without Hubbard U inclusion lattice parameter comes {a ≠ sqrt(3)*b}, 
but with the inclusion of U, it should be corrected to more like {a = 
sqrt(3)*b}. According to the literature.


The output structure does not hold the monoclinic symmetry; Hubbard U should 
help it achieve that. However, I do not get it despite using any Hubbard U.


I also ran calculations with higher convergence criteria but ended up with 
similar lattice parameters. I am now running a calculation with ibrav= -12, but 
I am wondering if it is the right approach in this system.


Regards

Vivek

TU Dresden


____________
From: users  on behalf of Iurii 
TIMROV via users 
Sent: Friday, November 25, 2022 5:11:30 PM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] Problem in vc-relax calculation with Hubbard U in 
magnetic system


Dear Vivek,


> I want to predict the self-consistent Hubbard parameter using HP code.


Please have a look here:

https://www.materialscloud.org/learn/sections/tctKdH/advanced-quantum-espresso-tutorial-2022


> ...but the structure remains the same.


>From your input and output files I see this:


OLD

CELL_PARAMETERS (angstrom)
  5.8969998360 0.00 0.00
  0.0010.2159996033 0.00
 -1.9672647655 0.00 6.3670060311


NEW

CELL_PARAMETERS (angstrom)
   5.771620672   0.0   0.036554788
   0.0  10.142807293   0.0
  -1.885622677   0.0   6.187226171


So there is some change. It is not what you expect?


> conv_thr =  1.d-6


Try 1.d-10 or even smaller


> forc_conv_thr  = 1.d-3


Try forc_conv_thr  = 1.d-4 or 1.d-5

and

etot_conv_thr = 1.d-5 or 1.d-6


Have a look also here:

https://www.materialscloud.org/work/tools/qeinputgenerator


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Vivekanand 
Shukla 
Sent: Friday, November 25, 2022 4:34:20 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic 
system


Dear all,

I am trying to run a vc-relax calculation for CoPS3 in bulk with the Hubbard U 
parameter. CoPS3 results in off-lattice parameters without Hubbard U. I checked 
it with VASP, and it seems realistic. However, in QE, the Hubbard U parameter 
has no effect on

Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system

[Iurii TIMROV via users]

Dear Thomas,


> ...the difference might come from some details in the implementation of +U or 
> from some things related to the pseudo


Indeed, the difference in pseudos might have an impact. But also there are 
important differences in the DFT+U implementations:

- in VASP the PAW Hubbard projectors are used

- in QE the atomic or ortho-atomic Hubbard projectors are typically used (but 
you can also try the PAW projectors but this requires pseudos with AE 
wavefunctions, see PWCOND/examples/example03)


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Kazume NISHIDATE 
Sent: Monday, November 28, 2022 12:21:47 AM
To: Quantum ESPRESSO users Forum
Cc: Vivekanand Shukla; Iurii TIMROV
Subject: Re: [QE-users] Problem in vc-relax calculation with Hubbard U in 
magnetic system

Dear Thomas Brumme,

I'm not familiar with the +U method and this is a general view.

- One possibility is the difference in the relaxation route achieving
  the most stable state. In some cases, the system may be trapped in
  quasi stable state.

  Suppose that you get structure A in QE and structure B in VASP, both
  starting from the original structure G, you can compare the relative
  energies by performing the static scf calculations for A, B, and G.

  If both of the codes return the same order of energies, such as E(A)
  < E(B) < E(G), you can safely identify the stable structure (in this
  case the structure A). Be careful about the k-points and cutoff
  energies. The number of PWs of A must be different from that
  of B and you must maintain the accuracy by increasing the k-points
  and the cutoff.

- Are you using dense k-points mesh and high cutoff energies in the
  relaxation process too?

- Of course the difference of the pseudo/PAW potentials may influence
  the results. This is the reason why the VASP has variety of
  pseudo/PAW potentials for some elements. Try the same calculations
  using different pseudo/PAW sets.

- Try the VASP relaxations without +U option. Will it return the same
  structure with +U?



> 2022/11/28 0:43、Thomas Brumme のメール:

> In VASP the relaxation is not restricted and since both codes use more or 
> less the same theory, the difference might come from some
> details in the implementation of +U or from some things related to the 
> pseudo. Do you have any feeling/idea if changing to a different
> pseudo or something different concerning +U might influence the relaxation?
>
> Kind regards
>
> Thomas


西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system

[Iurii TIMROV via users]

> The output structure does not hold the monoclinic symmetry; Hubbard U should 
> help it achieve that. However, I do not get it despite using any Hubbard U.


Maybe you can try to impose the monoclinic symmetry (ibrav = 12 or -12), apply 
+U, and use cell_dofree = "ibrav" during the vc-relax calculation.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Vivekanand Shukla 
Sent: Friday, November 25, 2022 5:30:59 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem in vc-relax calculation with Hubbard U in 
magnetic system


Dear Iurii,


Thank you for the reference links. I followed them and ran some tests. It works 
with U prediction. However, with CoPS3, I wonder whether even Hubbard's 
inclusion is working.


So there is some change. Is it not what you expect?


Problem: Without Hubbard U inclusion lattice parameter comes {a ≠ sqrt(3)*b}, 
but with the inclusion of U, it should be corrected to more like {a = 
sqrt(3)*b}. According to the literature.


The output structure does not hold the monoclinic symmetry; Hubbard U should 
help it achieve that. However, I do not get it despite using any Hubbard U.


I also ran calculations with higher convergence criteria but ended up with 
similar lattice parameters. I am now running a calculation with ibrav= -12, but 
I am wondering if it is the right approach in this system.


Regards

Vivek

TU Dresden



From: users  on behalf of Iurii 
TIMROV via users 
Sent: Friday, November 25, 2022 5:11:30 PM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] Problem in vc-relax calculation with Hubbard U in 
magnetic system


Dear Vivek,


> I want to predict the self-consistent Hubbard parameter using HP code.


Please have a look here:

https://www.materialscloud.org/learn/sections/tctKdH/advanced-quantum-espresso-tutorial-2022


> ...but the structure remains the same.


>From your input and output files I see this:


OLD

CELL_PARAMETERS (angstrom)
  5.8969998360 0.00 0.00
  0.0010.2159996033 0.00
 -1.9672647655 0.00 6.3670060311


NEW

CELL_PARAMETERS (angstrom)
   5.771620672   0.0   0.036554788
   0.0  10.142807293   0.0
  -1.885622677   0.0   6.187226171


So there is some change. It is not what you expect?


> conv_thr =  1.d-6


Try 1.d-10 or even smaller


> forc_conv_thr  = 1.d-3


Try forc_conv_thr  = 1.d-4 or 1.d-5

and

etot_conv_thr = 1.d-5 or 1.d-6


Have a look also here:

https://www.materialscloud.org/work/tools/qeinputgenerator


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Vivekanand 
Shukla 
Sent: Friday, November 25, 2022 4:34:20 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic 
system


Dear all,

I am trying to run a vc-relax calculation for CoPS3 in bulk with the Hubbard U 
parameter. CoPS3 results in off-lattice parameters without Hubbard U. I checked 
it with VASP, and it seems realistic. However, in QE, the Hubbard U parameter 
has no effect on the lattice parameter. It remains off with or without U. I can 
see the Hubbard effect in forces in the output file, but it does not reflect on 
the lattice parameter in QE output.

I want to predict the self-consistent Hubbard parameter using HP code. It does 
not make sense if I do not get the inclusion of the U parameter right in the 
first place. I used QE versions 6.4.1, 6.7, and 7.0 and various convergence 
strategies, but the structure remains the same.

Could anyone please suggest anything wrong with the calculation? Please find 
one of the input and output files in the attached link.


https://cloudstore.zih.tu-dresden.de/index.php/s/8cCf3N8qd3swW5d

[https://cloudstore.zih.tu-dresden.de/core/img/favicon-fb.png]<https://cloudstore.zih.tu-dresden.de/index.php/s/8cCf3N8qd3swW5d>

Cloudstore<https://cloudstore.zih.tu-dresden.de/index.php/s/8cCf3N8qd3swW5d>
cloudstore.zih.tu-dresden.de
Cloudstore - based on https://nextcloud.com/\";>Nextcloud


Sincerely
Vivek
Postdoctoral Researcher
Technical University Dresden

___
The Quantum ESPRESSO community stands by the Ukrainian
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Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system

[Iurii TIMROV via users]

Dear Vivek,


> I want to predict the self-consistent Hubbard parameter using HP code.


Please have a look here:

https://www.materialscloud.org/learn/sections/tctKdH/advanced-quantum-espresso-tutorial-2022


> ...but the structure remains the same.


>From your input and output files I see this:


OLD

CELL_PARAMETERS (angstrom)
  5.8969998360 0.00 0.00
  0.0010.2159996033 0.00
 -1.9672647655 0.00 6.3670060311


NEW

CELL_PARAMETERS (angstrom)
   5.771620672   0.0   0.036554788
   0.0  10.142807293   0.0
  -1.885622677   0.0   6.187226171


So there is some change. It is not what you expect?


> conv_thr =  1.d-6


Try 1.d-10 or even smaller


> forc_conv_thr  = 1.d-3


Try forc_conv_thr  = 1.d-4 or 1.d-5

and

etot_conv_thr = 1.d-5 or 1.d-6


Have a look also here:

https://www.materialscloud.org/work/tools/qeinputgenerator


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Vivekanand 
Shukla 
Sent: Friday, November 25, 2022 4:34:20 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic 
system


Dear all,

I am trying to run a vc-relax calculation for CoPS3 in bulk with the Hubbard U 
parameter. CoPS3 results in off-lattice parameters without Hubbard U. I checked 
it with VASP, and it seems realistic. However, in QE, the Hubbard U parameter 
has no effect on the lattice parameter. It remains off with or without U. I can 
see the Hubbard effect in forces in the output file, but it does not reflect on 
the lattice parameter in QE output.

I want to predict the self-consistent Hubbard parameter using HP code. It does 
not make sense if I do not get the inclusion of the U parameter right in the 
first place. I used QE versions 6.4.1, 6.7, and 7.0 and various convergence 
strategies, but the structure remains the same.

Could anyone please suggest anything wrong with the calculation? Please find 
one of the input and output files in the attached link.


https://cloudstore.zih.tu-dresden.de/index.php/s/8cCf3N8qd3swW5d

[https://cloudstore.zih.tu-dresden.de/core/img/favicon-fb.png]

Cloudstore
cloudstore.zih.tu-dresden.de
Cloudstore - based on https://nextcloud.com/\";>Nextcloud


Sincerely
Vivek
Postdoctoral Researcher
Technical University Dresden

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Re: [QE-users] SPIN ORBIT COUPLING & LDAU IN QUANTUM ESPRESSO

[Iurii TIMROV via users]

Dear QE user,


Please sign your posts with your name and affiliation.


Starting from QE7.1 there is a new input syntax in DFT+U and its extensions. 
Please check q-e/Doc/Hubbard_input.pdf. I provide answers below for QE7.1.


> Does quantum espresso use by default the Dudarev approximation even when spin 
> orbit is switched ON?


No. It uses the Lichtenstein formulation in this case (noncolin=.true. and 
lspinorb=.true.). All this is handled by the routine Modules/read_cards.f90 -> 
card_hubbard.


> Does any of you have an idea on how to switch to the Lichtenstein formulation 
> in the input file?


Two ways:

1) use noncolin=.true.

2) set some value of J (it can be very small)


Note that in the future official releases of QE there will be an extension of 
the Dudarev formulation to the nocollinear case (there is one person in our 
group who already implemented this in the private version of QE). BTW, it will 
be presented during the APS March Meeting 2023.


> Alternatively, could you share the paper that describes LDAU+U+SOC 
> implementation in Quantum ESPRESSO?


There are some references in q-e/Doc/Hubbard_input.pdf. I am not sure though 
that the SOC implementation is discussed there. You can contact the person who 
implemented this (if I am not wrong): 
https://iramis.cea.fr/Pisp/alexander.smogunov/


> Which version of the code fully supports LDA+U+SOC?


This was implemented long time ago in the Lichtenstein formulation in QE. So 
take any version of QE of last ~15 years and try it out. I recommend to use the 
latest version.


HTH


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Sifuna 
James 
Sent: Friday, October 21, 2022 11:30:58 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] SPIN ORBIT COUPLING & LDAU IN QUANTUM ESPRESSO

Greetings to you!

- Does quantum espresso use by default the Dudarev approximation even when spin 
orbit is switched ON?

I guess that in the Dudarev approach, you are not discriminating between the 
correlated orbitals with different "m" as you should do if the "spin see the 
lattice " and this is not so good.

- Does any of you have an idea on how to switch to the Lichtenstein approach in 
the input file?

- Alternatively, could you share the paper that describes LDAU+U+SOC 
implementation in Quantum ESPRESSO?

- Which version of the code fully supports LDA+U+SOC?
J.


___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Re: [QE-users] How to add Hubbard U manifold labels to a PP?

[Iurii TIMROV via users]

Dear Chris,


>I did use the newest version for AtomPAW (atompaw-4.2.0.1.tar.gz (5.7mb) 
>5/26/2022) - I guess the changes you mentioned will be available from the next 
>version.


Yes, it should be available in one of the next versions.


> I will check out the new version on gitlab, thanks for being so fast with the 
> bug fixes!


And thank you for your feedback! It helps us to find bugs.


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Christoph 
Wolf 
Sent: Sunday, October 9, 2022 2:03:47 PM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] How to add Hubbard U manifold labels to a PP?

Dear Iurii,

Thanks a lot for the explanation, that makes a lot of sense. I did use the 
newest version for AtomPAW (atompaw-4.2.0.1.tar.gz (5.7mb) 5/26/2022) - I guess 
the changes you mentioned will be available from the next version.

I will check out the new version on gitlab, thanks for being so fast with the 
bug fixes!

Best,
Chris
--
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South Korea
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] How to add Hubbard U manifold labels to a PP?

[Iurii TIMROV via users]

Dear Chris,


> 
>  


This is the pseudopotential generated using the ATOMPAW code, right? I 
discussed with Natalie Holzwarth (the developer of the ATOMPAW code) and she 
explained to me that the second channel is actually an unbound empty state (its 
occupation is zero). So you should not add a "4F" label to it. You can set it 
e.g. to 0F (or anything else) so that the code does not apply the +U correction 
to it.


So you should have something like this:





This will be automatically handled by the new versions of the ATOMPAW code.


BTW, in my recent fix related to Hubbard_occ there was a bug. Please check this 
bug fix: https://gitlab.com/QEF/q-e/-/merge_requests/1976/diffs


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Christoph 
Wolf 
Sent: Sunday, October 9, 2022 11:54:10 AM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] How to add Hubbard U manifold labels to a PP?

Dear Iurii,

Thank you very much for your fix. I am still facing an issue here, probably 
specific to my PPs - I wonder if you can help me out:

These PPs have two "partial waves" per wave function, e.g. two 5d and two 4f 
waves. It seems that this somehow leads to an issue with the occupations as 
follows:

My calculations applies a U on 4f and 5d:
HUBBARD ortho-atomic
U Gd-4f 9.0
U Gd-5d 6.0

The neutral configuration of Gd is 4f7 5d1, and this is reflected in the scf 
output:

 STARTING HUBBARD OCCUPATIONS:

 === HUBBARD OCCUPATIONS ===
  ATOM  144 
 Tr[ns(144)] (up, down, total) =   7.0  0.00100  7.00100
 Atomic magnetic moment for atom 144 =   6.99900
 SPIN  1
 eigenvalues:
   1.000  1.000  1.000  1.000  1.000  1.000  1.000
...

 Tr[ns(144)] (up, down, total) =   0.50050  0.50050  1.00100
 Atomic magnetic moment for atom 144 =   0.0
 SPIN  1
 eigenvalues:
   0.100  0.100  0.100  0.100  0.100

However, after scf convergence:

End of self-consistent calculation

 === HUBBARD OCCUPATIONS ===
  ATOM  144 
 Tr[ns(144)] (up, down, total) =   0.17333  0.17427  0.34761
 Atomic magnetic moment for atom 144 =  -0.00094

 Background part
 Tr[ns(144)] (up, down, total) =   0.13969  0.14315  0.28284
 Atomic magnetic moment for atom 144 =  -0.00345

which looks like the 4f shell lost all its electrons.

If I check the lowdin charges from projwfc.x:

 Atom # 144: total charge =  17.7579, s =  2.1425, p =  6.0956, d =  
1.9544, f =  7.5654

(now slight variations between the different schemes of calculating the charges 
always happen but this is clearly something else).

Now strangely enough I used the old version of the U+V code and recompiled with 
lanthanide background channels set to "5d" and occupation set to "1" and this 
problem does not happen - but recompiling it every time is a bit tedious and 
the new way in QE 7.1 is very convenient.

Just for completeness, the pseudo has wfcs like this:

 
 

(here for the 4f). I don't know exactly why this is built this way (the paper 
argued this generally makes them softer and better behaved I believe), but it 
seems to me that the new Hubbard code prints the occupations of CHI.8 and not 
CHI.7.

Thank you for your assistance with this matter!

Best regards,
Chris

--
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South Korea
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
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Re: [QE-users] How to add Hubbard U manifold labels to a PP?

[Iurii TIMROV via users]

Dear Chris,


I have fixed the code and now it should work: 
https://gitlab.com/QEF/q-e/-/merge_requests/1973/diffs


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Christoph 
Wolf 
Sent: Thursday, October 6, 2022 5:32:58 AM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] How to add Hubbard U manifold labels to a PP?

Dear Iurii,

just a short follow-up: the error disappears (but I can't say if the resulting 
calculation will be any good) if I overwrite the 0.00 occupation with a small 
number, say 0.01 in the pseudo file directly. I tested this for this pseudo: 
Mg.pbe-spn-kjpaw_psl.1.0.0.UPF (3S^2 3P0 configuration)

if I apply a Hubbard U on 3s and 3p I will get the occupation error. If I try 
to overwrite the occupation of the 3p using

Hubbard_occ(1,1) = 2
Hubbard_occ(1,2) = 0.1

It does not work. But if I put the 0.1 directly in the pseudo

___
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Re: [QE-users] How to add Hubbard U manifold labels to a PP?

[Iurii TIMROV via users]

Dear Chris,


The atomic labels must be added in "PP_CHI".


In the future versions of the pseudopotentials generated using the ATOMPAW code 
the atomic labels will be already added (so no need to add them by hand).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Christoph 
Wolf 
Sent: Wednesday, October 5, 2022 4:51:32 PM
To: Quantum Espresso users Forum
Subject: [QE-users] How to add Hubbard U manifold labels to a PP?

Dear All,

I am trying the new (QE 7.1) Hubbard U implementation and I am struggling with 
a pseudopotential that seems to have a format mismatch because it complains:

Error in routine offset_atom_wfc (1):
The pseudo for Gd  does not contain labels for atomic orbitals! Please add them 
by hand in the pseudo.


The Gd pseudo is from the "RE Wentzcovitch" set of pseudopotentials (PAW PPs: 
https://arxiv.org/abs/1408.0863 )

It is true that their header looks very different from the PSLibrary ones, but 
after trying to figure out how to insert the labels for quite some time I still 
don't really understand how that works.

Is  it sufficient to label the WFCs in the PP with an label="5D", for example 
in the lines that look like this:



change them to:

 
 
 
 
 
 
 
 

Because that still leads to the error I got in the beginning.

Any help is much appreciated!

Chris

--
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South Korea
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Re: [QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response

[Iurii TIMROV via users]

Dear Tersoo,


The registration info can be found here: 
https://sites.google.com/view/hubbard-koopmans/registration


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: TERSOO ATSUE 
Sent: Wednesday, September 21, 2022 10:06:24 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and 
Koopmans functionals from linear response

Hi, Iurii,
Good day.
On the announcement for this tutorial, I couldn't find a link for registration.
How can one register for the tutorial?
Thank you.

Tersoo Atsue.
Department of Physics,
Federal University Dutsin-ma.

On Wed, Sep 21, 2022, 8:56 AM Iurii TIMROV via users 
mailto:users@lists.quantum-espresso.org>> 
wrote:

Hi Stephen,


> Will the tutorial sessions also be recorded and published online?


Yes! All info about the recorded lectures and hands-on will be available on the 
website of the event: 
https://sites.google.com/view/hubbard-koopmans<https://urldefense.us/v3/__https:/sites.google.com/view/hubbard-koopmans__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopAEyCQ_Y$>


Greetings,

Iurii


P.S.: In the announcement there was a typo, the correct phrase is "Registration 
is free of charge".


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Weitzner, Stephen Eric mailto:weitzn...@llnl.gov>>
Sent: Tuesday, September 20, 2022 8:52:40 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and 
Koopmans functionals from linear response

Hi Iurii,

Will the tutorial sessions also be recorded and published online?

Cheers,
Stephen

——
Stephen Weitzner, PhD
Staff Scientist
Quantum Simulations Group
Materials Science Division
Lawrence Livermore National Laboratory



From: users 
mailto:users-boun...@lists.quantum-espresso.org>>
 on behalf of Iurii TIMROV via users 
mailto:users@lists.quantum-espresso.org>>
Reply-To: Iurii TIMROV mailto:iurii.tim...@epfl.ch>>, 
Quantum ESPRESSO users Forum 
mailto:users@lists.quantum-espresso.org>>
Date: Tuesday, September 20, 2022 at 6:23 AM
To: "users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>" 
mailto:users@lists.quantum-espresso.org>>
Subject: Re: [QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and 
Koopmans functionals from linear response

Dear Quantum ESPRESSO community,

This is a reminder about the "Advanced Quantum ESPRESSO tutorial: Hubbard and 
Koopmans functionals from linear response": 
https://sites.google.com/view/hubbard-koopmans<https://urldefense.us/v3/__https:/sites.google.com/view/hubbard-koopmans__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopAEyCQ_Y$>

Dates: 9-11 November 2022
Format: Online
Registration is fee of charge
Deadline for applications: 1 October 2022
Goal: To introduce PhD students, postdocs, and junior scientists to the use of 
advanced functionals aimed at modeling complex materials, such as the extended 
Hubbard and Koopmans functionals. By eliminating self-interaction errors and 
restoring total energy piecewise linearity, these advances broaden the scope of 
DFT by either improving the ground-state description of transition-metal and 
rare-earth compounds or by giving access to accurate spectral properties (like 
fundamental band gaps and band structures). Their actual implementation also 
takes advantage of linear-response theory through the self-consistent 
incarnation contained in density-functional perturbation theory.
Program: The first day of the tutorial will be devoted to an introduction to 
fundamental aspects of DFT using local and semi-local functionals, its 
application to materials science and physics, and its limitations. In the next 
2 days, the tutorial will cover the theoretical framework of Hubbard and 
Koopmans functionals (the main topic of this event) and their applications to 
representative case studies. The reference computational platform of the 
tutorial will be Quantum ESPRESSO, a widely used open-source 
electronic-structure software, which implements both extended Hubbard and 
Koopmans functionals.
Hands-on: We will use the Quantum Mobile. All participants need to install the 
Quantum Mobile prior to the tutorial in order to be admitted to the hands-on 
part. Moreover, the participants must be familiar with the Unix commands in 
order to be able to attend the hands-on. More information will follow when 
confirming your participa

Re: [QE-users] Hubbard error in dos.x and projwfc.x

[Iurii TIMROV via users]

I reproduced the problem. There is a bug, we will fix it and commit to the 
development version of QE on Gitlab.


Meanwhile, to overcome the problem, just list Br and Cs at the end of the 
ATOMIC_SPECIES card and change the labels of the starting_magnetization to 
represent the new order of atomic types. This solves the problem.


Thanks for reporting the issue!


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Daniel B. 
Straus 
Sent: Thursday, September 22, 2022 6:09:36 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Hubbard error in dos.x and projwfc.x

Hi,

I am trying to compute the dos and pdos, but am getting the following error 
when running either dos.x or projwfc.x:
 Error in routine offset_atom_wfc (1):
 Hubbard manifold with zero occupations is not allowed

SCF runs correctly and completes fine.

I am using v7.1. I tried applying patches 1946, 1948, and 1951 from the 
development branch, but the error still occurs.

Sample input to reproduce the error is located here: 
https://drive.google.com/drive/folders/1hfVNjDqyk7uudmSdFoGMcABlypG7pP1T?usp=sharing

I am not sure if this is a bug or user error on my part.

Thank you for your help!
Daniel

Daniel Straus
Postdoctoral Research Associate
Department of Chemistry
Princeton University
Frick Laboratory A09
Princeton, NJ 08544
dstr...@princeton.edu

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1

[Iurii TIMROV via users]

> If one would compare "DFT+U+ortho-atomic" with the "orbital-dependent HSE" 
> method, can one be certain that the latter is still much more computationally 
> expensive than the former?


  1.  It depends on the system size. Some comparison between DFT+U (with 
first-principles and self-consistent U using ortho-atomic orbitals) and HSE06 
is made in the Appendix B of this paper: 
https://www.mdpi.com/2076-3417/11/5/2395
  2.  Accuracy of DFT+U vs HSE06: in DFT+U, the U parameter can be computed for 
each system at hand while in HSE06 the fraction of exact exchange is 0.25 for 
all systems. When people tune the fraction of exact exchange in HSE it is no 
longer first principles (though there are various methods how to compute it - 
some references are mentioned in the intro of the paper above). Therefore, it 
is not only about the speed/scaling but also about the accuracy.

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mahmoud Payami Shabestari 
Sent: Friday, September 23, 2022 11:26:33 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum; Paolo Giannozzi
Subject: Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1

Dear Iurii,

Thank you for yor reply and referencing the relevant paper.
Now the important question:
people prefer DFT+U, because in principle the computational cost is of order 
(not so larger) than that of DFT, because one just introduces a correction from 
"APPROXIMATE" Hubbard Model on DFT.
If one would compare "DFT+U+ortho-atomic" with the "orbital-dependent HSE" 
method, can one be certain that the latter is still much more computationally 
expensive than the former?
Thank you in advance.

Bests,
Mahmoud



From: Iurii TIMROV via users 
To: Paolo Giannozzi , Mahmoud Payami Shabestari 
, Quantum ESPRESSO users Forum 

Date: Fri, 23 Sep 2022 07:37:57 +
Subject: Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1

Hubbard forces and stresses using "ortho-atomic" Hubbard projectors are much 
more expensive than with "atomic". It is explained in PRB 102, 235159 (2020). 
Computational scaling is discussed in the appendix C.

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mahmoud 
Payami Shabestari via users 
Sent: Thursday, September 22, 2022 9:03:17 PM
To: Paolo Giannozzi; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1

Dear Paolo,

Thank you so much for your comments.
Actually, to find some sense about the time needed to calculate force, I have 
performed scf calculations for just one iteration, but different numbers of 
atoms (4, 8, 12, 16, 32, 48, 64, 80, 96, 108) with more or less the sama number 
of k points in BZ. The supercells were generated from the QE-7.1/PW/example08 
unitcell. The inputs and outputs are uploaded in:
https://drive.google.com/drive/folders/12cWLR7PkMI1wolxgRLnOSCi4IhtnLmEO?usp=sharing

The results for low number of atoms seems to take reasonable times, but for 
larger ones the time to calculate force becomes larger than the time for just 
one iteration.
Do you see any un-normal behavior in force calculation routine?
Thank you very much for your comments.

Bests, Mahmoud

From: Paolo Giannozzi 
To: Mahmoud Payami Shabestari , Quantum ESPRESSO users 
Forum 
Date: Thu, 22 Sep 2022 18:18:51 +0200
Subject: Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1

Not sure what you mean exactly. As a rule of thumb, the calculation of
the Hubbard contribution to forces should take no more than 1/3 or 1/4,
likely much less than that, of the time needed for a scf calculation, at
least for the simple ("atomic") U projection.

Paolo

On 21/09/2022 19:31, Mahmoud Payami Shabestari via users wrote:
> Dear Paolo,
> Thank you so much for the comment on automatic parallelization.
> On the second issue, how can one estimate the execution time for force
> calculation as a function of number of Hubbard levels in a DFT+U
> calculation with ortho-atomic U_projection?
> Thank you in advance.
> Bests,
> Mahmoud
>
> From: Paolo Giannozzi 
> mailto:paolo.giannozzi%40uniud.it>>
> To: 
> users@lists.quantum-espresso.org<mailto:users%40lists.quantum-espresso.org>
> Date: Tue, 20 Sep 2022 07:58:42 +0200
> Subject: Re: [QE-users] Some inconsistency between QE-6.7MaX and
> current QE-7.1
> The optimization you are referring to is actually an automatic choice o

Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1

[Iurii TIMROV via users]

Hubbard forces and stresses using "ortho-atomic" Hubbard projectors are much 
more expensive than with "atomic". It is explained in PRB 102, 235159 (2020). 
Computational scaling is discussed in the appendix C.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mahmoud 
Payami Shabestari via users 
Sent: Thursday, September 22, 2022 9:03:17 PM
To: Paolo Giannozzi; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1

Dear Paolo,

Thank you so much for your comments.
Actually, to find some sense about the time needed to calculate force, I have 
performed scf calculations for just one iteration, but different numbers of 
atoms (4, 8, 12, 16, 32, 48, 64, 80, 96, 108) with more or less the sama number 
of k points in BZ. The supercells were generated from the QE-7.1/PW/example08 
unitcell. The inputs and outputs are uploaded in:
https://drive.google.com/drive/folders/12cWLR7PkMI1wolxgRLnOSCi4IhtnLmEO?usp=sharing

The results for low number of atoms seems to take reasonable times, but for 
larger ones the time to calculate force becomes larger than the time for just 
one iteration.
Do you see any un-normal behavior in force calculation routine?
Thank you very much for your comments.

Bests, Mahmoud

From: Paolo Giannozzi 
To: Mahmoud Payami Shabestari , Quantum ESPRESSO users 
Forum 
Date: Thu, 22 Sep 2022 18:18:51 +0200
Subject: Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1

Not sure what you mean exactly. As a rule of thumb, the calculation of
the Hubbard contribution to forces should take no more than 1/3 or 1/4,
likely much less than that, of the time needed for a scf calculation, at
least for the simple ("atomic") U projection.

Paolo

On 21/09/2022 19:31, Mahmoud Payami Shabestari via users wrote:
> Dear Paolo,
> Thank you so much for the comment on automatic parallelization.
> On the second issue, how can one estimate the execution time for force
> calculation as a function of number of Hubbard levels in a DFT+U
> calculation with ortho-atomic U_projection?
> Thank you in advance.
> Bests,
> Mahmoud
>
> From: Paolo Giannozzi 
> mailto:paolo.giannozzi%40uniud.it>>
> To: 
> users@lists.quantum-espresso.org
> Date: Tue, 20 Sep 2022 07:58:42 +0200
> Subject: Re: [QE-users] Some inconsistency between QE-6.7MaX and
> current QE-7.1
> The optimization you are referring to is actually an automatic choice of
> parallelization option, but it is not used if you explicitly specify the
> parallelization options (e.g. with -nk N -nd M). For the original
> problem: one has to see under which exact coonditions it happens
>
> Paolo
>
> On 20/09/2022 05:01, Mahmoud Payami Shabestari via users wrote:
>  > Dear QE Developers,
>  > Hi.
>  > Kindly, when I use the same scf input for QE-6.7MaX and QE-7.1, the
>  > results of forces on atoms are more or less similar but with a small
>  > difference. However, the calculated pressures are
> SIGNIFICANTLY_DIFFERENT.
>  > Secondly, when the number of atoms is of order say 50, the
> calculation
>  > of forces on atoms using QE-7.1 is VERY VERY time consuming.
>  > In the release note of QE7.1 one feature mentioned is an "automatic"
>  > optimizations for accelerating the calculations.
>  > Could it happen that in some cases instead of optimizations one
>  > encounters with deceleration?
>  > How can one disable this automatic optimization?
>  > Thank you in advance.
>  > With Best Regards,
>  > Mahmoud Payami
>  > NSTRI, AEOI, Tehran, Iran
>  > Email: mpay...@aeoi.org.ir 
> 
>  > Phone: +98 (0)21 82066504
>  > 
>  >
>  > ___
>  > The Quantum ESPRESSO community stands by the Ukrainian
>  > people and expresses its concerns about the devastating
>  > effects that the Russian military offensive has on their
>  > country and on the free and peaceful scientific, cultural,
>  > and economic cooperation amongst peoples
>  > ___
>  > Quantum ESPRESSO is supported by MaX 
> (www.max-centre.eu
> 
> 

Re: [QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response

[Iurii TIMROV via users]

Hi Stephen,


> Will the tutorial sessions also be recorded and published online?


Yes! All info about the recorded lectures and hands-on will be available on the 
website of the event: 
https://sites.google.com/view/hubbard-koopmans<https://urldefense.us/v3/__https:/sites.google.com/view/hubbard-koopmans__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopAEyCQ_Y$>


Greetings,

Iurii


P.S.: In the announcement there was a typo, the correct phrase is "Registration 
is free of charge".


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Weitzner, Stephen Eric 
Sent: Tuesday, September 20, 2022 8:52:40 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and 
Koopmans functionals from linear response

Hi Iurii,

Will the tutorial sessions also be recorded and published online?

Cheers,
Stephen

——
Stephen Weitzner, PhD
Staff Scientist
Quantum Simulations Group
Materials Science Division
Lawrence Livermore National Laboratory



From: users  on behalf of Iurii 
TIMROV via users 
Reply-To: Iurii TIMROV , Quantum ESPRESSO users Forum 

Date: Tuesday, September 20, 2022 at 6:23 AM
To: "users@lists.quantum-espresso.org" 
Subject: Re: [QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and 
Koopmans functionals from linear response

Dear Quantum ESPRESSO community,

This is a reminder about the "Advanced Quantum ESPRESSO tutorial: Hubbard and 
Koopmans functionals from linear response": 
https://sites.google.com/view/hubbard-koopmans<https://urldefense.us/v3/__https:/sites.google.com/view/hubbard-koopmans__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopAEyCQ_Y$>

Dates: 9-11 November 2022
Format: Online
Registration is fee of charge
Deadline for applications: 1 October 2022
Goal: To introduce PhD students, postdocs, and junior scientists to the use of 
advanced functionals aimed at modeling complex materials, such as the extended 
Hubbard and Koopmans functionals. By eliminating self-interaction errors and 
restoring total energy piecewise linearity, these advances broaden the scope of 
DFT by either improving the ground-state description of transition-metal and 
rare-earth compounds or by giving access to accurate spectral properties (like 
fundamental band gaps and band structures). Their actual implementation also 
takes advantage of linear-response theory through the self-consistent 
incarnation contained in density-functional perturbation theory.
Program: The first day of the tutorial will be devoted to an introduction to 
fundamental aspects of DFT using local and semi-local functionals, its 
application to materials science and physics, and its limitations. In the next 
2 days, the tutorial will cover the theoretical framework of Hubbard and 
Koopmans functionals (the main topic of this event) and their applications to 
representative case studies. The reference computational platform of the 
tutorial will be Quantum ESPRESSO, a widely used open-source 
electronic-structure software, which implements both extended Hubbard and 
Koopmans functionals.
Hands-on: We will use the Quantum Mobile. All participants need to install the 
Quantum Mobile prior to the tutorial in order to be admitted to the hands-on 
part. Moreover, the participants must be familiar with the Unix commands in 
order to be able to attend the hands-on. More information will follow when 
confirming your participation by email after October, 1st.
Keynote speakers:
Leoor 
Kronik<https://urldefense.us/v3/__https:/fhrc.huji.ac.il/people/leeor-kronik__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScop3gChB0c$>
 (Weizmann Institute of Science, Israel)
Renata 
Wentzcovitch<https://urldefense.us/v3/__https:/www.apam.columbia.edu/faculty/renata-wentzcovitch__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopAo4VrBs$>
 (Columbia University, USA)
Matteo 
Gatti<https://urldefense.us/v3/__https:/etsf.polytechnique.fr/People/Matteo__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopyvH3eRc$>
 (École Polytechnique, France)
Lecturers:
Nicola 
Marzari<https://urldefense.us/v3/__https:/people.epfl.ch/nicola.marzari__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScoptl25ykI$>
 (EPFL and PSI, Switzerland)
Giovanni 
Pizzi<https://urldefense.us/v3/__https:/people.epfl.ch/giovanni.pizzi__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopv81iNZY$>
 (EPFL and PSI, Switzerland)
Edward 
Linscott<https://urldefense.us/v3/__https:/people.epfl.ch/edward.linscott__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQH

Re: [QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response

[Iurii TIMROV via users]

Dear Quantum ESPRESSO community,

This is a reminder about the "Advanced Quantum ESPRESSO tutorial: Hubbard and 
Koopmans functionals from linear response": 
https://sites.google.com/view/hubbard-koopmans

Dates: 9-11 November 2022
Format: Online
Registration is fee of charge
Deadline for applications: 1 October 2022
Goal: To introduce PhD students, postdocs, and junior scientists to the use of 
advanced functionals aimed at modeling complex materials, such as the extended 
Hubbard and Koopmans functionals. By eliminating self-interaction errors and 
restoring total energy piecewise linearity, these advances broaden the scope of 
DFT by either improving the ground-state description of transition-metal and 
rare-earth compounds or by giving access to accurate spectral properties (like 
fundamental band gaps and band structures). Their actual implementation also 
takes advantage of linear-response theory through the self-consistent 
incarnation contained in density-functional perturbation theory.
Program: The first day of the tutorial will be devoted to an introduction to 
fundamental aspects of DFT using local and semi-local functionals, its 
application to materials science and physics, and its limitations. In the next 
2 days, the tutorial will cover the theoretical framework of Hubbard and 
Koopmans functionals (the main topic of this event) and their applications to 
representative case studies. The reference computational platform of the 
tutorial will be Quantum ESPRESSO, a widely used open-source 
electronic-structure software, which implements both extended Hubbard and 
Koopmans functionals.
Hands-on: We will use the Quantum Mobile. All participants need to install the 
Quantum Mobile prior to the tutorial in order to be admitted to the hands-on 
part. Moreover, the participants must be familiar with the Unix commands in 
order to be able to attend the hands-on. More information will follow when 
confirming your participation by email after October, 1st.
Keynote speakers:
Leoor Kronik (Weizmann Institute 
of Science, Israel)
Renata Wentzcovitch 
(Columbia University, USA)
Matteo Gatti (École Polytechnique, 
France)
Lecturers:
Nicola Marzari (EPFL and PSI, 
Switzerland)
Giovanni Pizzi (EPFL and PSI, 
Switzerland)
Edward Linscott (EPFL, Switzerland)
Iurii Timrov (EPFL, Switzerland)
Nicola Colonna (PSI, 
Switzerland)
Andrea Floris (Lincoln University, UK)
Andrea Ferretti (CNR Modena, Italy)
Matteo Cococcioni 
(University of Pavia, Italy)
Yours sincerely,
Iurii Timrov, Nicola Colonna, Matteo Cococcioni, and Andrea Ferretti



From: Iurii TIMROV
Sent: Friday, July 29, 2022 11:02:37 AM
To: users@lists.quantum-espresso.org
Subject: Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals 
from linear response


Dear Quantum ESPRESSO community,


We are pleased to announce  the "Advanced Quantum ESPRESSO tutorial: Hubbard 
and Koopmans functionals from linear response".


Dates: 9-11 November 2022

Format: Online

Registration fee: 0 (free of charge)

Deadline for applications: 1 October 2022

Website of the event: https://sites.google.com/view/hubbard-koopmans


The goal of this tutorial is to introduce PhD students, postdocs, and junior 
scientists to the use of advanced functionals aimed at modeling complex 
materials, such as the extended Hubbard and Koopmans functionals. By 
eliminating self-interaction errors and restoring total energy piecewise 
linearity, these advances broaden the scope of DFT by either improving the 
ground-state description of transition-metal and rare-earth compounds or by 
giving access to accurate spectral properties (like fundamental band gaps and 
band structures). Their actual implementation also takes advantage of 
linear-response theory through the self-consistent incarnation contained in 
density-functional perturbation theory. The first day of the tutorial will be 
devoted to an introduction to fundamental aspects of DFT using local and 
semi-local functionals, its application to materials science and physics, and 
its limitations. In the next 2 days, the tutorial will cover the theoretical 
framework of Hubbard and Koopmans functionals (the main topic of this event) 
and their applications to representative case studies. The reference 
computational platform of the tutorial will be Quantum ESPRESSO, a widely used 
open-source electronic-structure software, which implements both extended 
Hubbard and Koopmans functionals.


If attending the Psi-k confe

Re: [QE-users] It is possible to calculate DFPT+SOC+U in QE now?

[Iurii TIMROV via users]

Dear Jack,


Please indicate your affiliation (see more here: 
https://www.quantum-espresso.org/users-forum/).


> It is possible to calculate DFPT+SOC+U in QE now?


No, it is not implemented. Only DFPT+U without SOC is implemented.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of None 

Sent: Friday, September 16, 2022 1:51:19 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] It is possible to calculate DFPT+SOC+U in QE now?

Dear Developers:
 I have a question about "It is possible to calculate DFPT+SOC+U in QE 
now?"
 Because some frontier research topics usually need to consider SOC 
effects, such as topological materials. And these works sometimes also need to 
consider Hubbard U for accurate calcualtions. So  How long will it take to 
achieve such kind of calculations, that is DFPT+SOC+U, and (EPC+SOC+U).


From Jack
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] New pseudopotentails compatible with 7.1

[Iurii TIMROV via users]

Dear Rudra,


> Since,in QE 7.1, Hubbard's initial occupancies are in pseudopotentials, is 
> there any way to confirm my pslibrary is compatible?


Yes, it is compatible.


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Impact 
Group via users 
Sent: Monday, September 5, 2022 6:52:38 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] New pseudopotentails compatible with 7.1


Dear all,
I am using pslibrary as the source of my pseudopotentials.
Since,in QE 7.1, Hubbard's initial occupancies are in pseudopotentials, is 
there any way to confirm my pslibrary is compatible?
Regards,
Rudra Banerjee
Sent with Proton Mail secure email.
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] (1) QE-7.1 supports SR NCPP, not FR NCPP. (2) phonon does not support "ortho-atomic" HUBBARD options

[Iurii TIMROV via users]

Please check how to make posts on the forum: 
https://www.quantum-espresso.org/users-forum/

(i.e. add your full name, affiliation, technical details, etc.)


> Specifically, the vc-relax with HUBBARD U does not support fully relativistic 
>  NCPP.


Right


> There might be some bug here for fully relativistic pseudopotential.

In order to check this we would need your input and output files to reproduce 
the error. But as written above, the vc-relax and FR PPs in DFT+U are not 
compatible at present.


> So, would it be possible to calculate phonon with "the "ortho-atomic" Hubbard 
> option soon ?


This requires a significant amount of work. Our group does not plan to work on 
this in the near term. You can perform this type of calculations using a 
finite-differences approach e.g. using Phonopy.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of None 

Sent: Sunday, September 4, 2022 11:30:24 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] (1) QE-7.1 supports SR NCPP, not FR NCPP. (2) phonon does 
not support "ortho-atomic" HUBBARD options

(1)  The same question was reported here 
"https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42402.html "

Specifically, the vc-relax with HUBBARD U does not support fully relativistic  
NCPP.

 %%
 Error in routine offset_atom_wfc (1):
 Mismatch between the requested and available manifolds
 %%

The mainly input parameters are:

calculation   = 'vc-relax'

HUBBARD {atomic}
U Ru-4d 4.0

The fully relativistic NCPP is Ru_ONCV_PBE_FR-1.0.upf.

%

However, when I test the SR pseudopotential, the vc-relax with atomic-type 
Hubbard options works successfully.

There might be some bug here for fully relativistic pseudopotential.


(2) I also tested the GRBV fully relativistic pseudopotential to calculate 
phonon spectrum: ru_pbesol_v1.2.uspp.F.UPF, it works successfully.

Specifically, I find that only the "atomic" Hubbard option works when 
calculating phonon spectrum, that is "HUBBARD {atomic}", just like the LiCoO2 
case in ./QE/PH/example18 dir with "atomic" Huubard option.

Sadly, the "ortho-atomic" Hubbard option does not work when calculating 
phonon, and the code reports an error, "The phonon code for this Hubbard 
projectors type is not implemented".

Acturally, I used HP code to calculate the self-consistent U. The "atomic" 
type calculation would result in much larger U value than "ortho-atomic", the 
difference is about 1 eV. Here, 
http://theossrv1.epfl.ch/Main/DFTHubbard,
 tell us that "the values of U depend strongly on the technical details of 
calculations, and Ortho-atomic orbitals provide more accurate results - maybe 
because if atomic (i.e. non-orthogonal) orbitals are used, the Hubbard 
correction can be added twice in the regions where orbitals overlap."

So, would it be possible to calculate phonon with "the "ortho-atomic" 
Hubbard option soon ?

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Re: [QE-users] QE-7.1 does not support NCPP

[Iurii TIMROV via users]

As usual, could you send please all the needed files to reproduce the error?

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mahmoud Payami Shabestari 
Sent: Thursday, August 18, 2022 9:16:32 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] QE-7.1 does not support NCPP

Dear Iurii,

Hi.
The bug-fix:
https://gitlab.com/QEF/q-e/-/merge_requests/1948/diffs
solved the problem for NCPP, but the following problem is appeared for Full-Rel 
USPP:

%
 Error in routine offset_atom_wfc (1):
 Hubbard manifold with zero occupations is not allowed
%%

Best regards,
Mahmoud



From: Iurii TIMROV via users 
To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users 
Forum" 
Date: Mon, 15 Aug 2022 17:02:21 +
Subject: Re: [QE-users] QE-7.1 does not support NCPP

There are two solutions:

  1.  In the pseudo that you use capitalize the atomic labels (2p -> 2P)

   or
   2. Use the fixed version of the code: 
https://gitlab.com/QEF/q-e/-/merge_requests/1948/diffs

HTH

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mahmoud Payami Shabestari 
Sent: Monday, August 15, 2022 2:00:52 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] QE-7.1 does not support NCPP

Dear Iurii,

Hi.
Thank you so much for your reply.
As you suggested, I uploaded the input, output, and PP to google drive:

https://drive.google.com/file/d/17_qAiCmq4G7ZrhcdR0jmeliTjZEQLMnR/view?usp=sharing

Thank you in advance.
Best regards,
mahmoud



Please provide the input and output files of your calculations so that we can 
investigate the issue (e.g. using the public Google Drive repository).

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mahmoud 
Payami Shabestari via users 
Sent: Monday, August 15, 2022 12:10:30 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] QE-7.1 does not support NCPP

Dear QE-7.1 Developers,

Kindly, I tried to test norm-conserving PP with QE-7.1, but in the process of 
reading the PP information the following error appears:

%%
 Error in routine offset_atom_wfc (1):
 Mismatch between the requested and available manifolds
%

I would be grateful for any solution for this problem.

Best regards,
Mahmoud Payami

NSTRI, AEOI, Tehran, Iran

Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504


___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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Re: [QE-users] QE-7.1 does not support NCPP

[Iurii TIMROV via users]

There are two solutions:

  1.  In the pseudo that you use capitalize the atomic labels (2p -> 2P)

   or
   2. Use the fixed version of the code: 
https://gitlab.com/QEF/q-e/-/merge_requests/1948/diffs

HTH

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mahmoud Payami Shabestari 
Sent: Monday, August 15, 2022 2:00:52 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] QE-7.1 does not support NCPP

Dear Iurii,

Hi.
Thank you so much for your reply.
As you suggested, I uploaded the input, output, and PP to google drive:

https://drive.google.com/file/d/17_qAiCmq4G7ZrhcdR0jmeliTjZEQLMnR/view?usp=sharing

Thank you in advance.
Best regards,
mahmoud



Please provide the input and output files of your calculations so that we can 
investigate the issue (e.g. using the public Google Drive repository).

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mahmoud 
Payami Shabestari via users 
Sent: Monday, August 15, 2022 12:10:30 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] QE-7.1 does not support NCPP

Dear QE-7.1 Developers,

Kindly, I tried to test norm-conserving PP with QE-7.1, but in the process of 
reading the PP information the following error appears:

%%
 Error in routine offset_atom_wfc (1):
 Mismatch between the requested and available manifolds
%

I would be grateful for any solution for this problem.

Best regards,
Mahmoud Payami

NSTRI, AEOI, Tehran, Iran

Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504


___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] QE-7.1 does not support NCPP

[Iurii TIMROV via users]

Please provide the input and output files of your calculations so that we can 
investigate the issue (e.g. using the public Google Drive repository).


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mahmoud 
Payami Shabestari via users 
Sent: Monday, August 15, 2022 12:10:30 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] QE-7.1 does not support NCPP

Dear QE-7.1 Developers,

Kindly, I tried to test norm-conserving PP with QE-7.1, but in the process of 
reading the PP information the following error appears:

%%
 Error in routine offset_atom_wfc (1):
 Mismatch between the requested and available manifolds
%

I would be grateful for any solution for this problem.

Best regards,
Mahmoud Payami

NSTRI, AEOI, Tehran, Iran

Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504


___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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Re: [QE-users] different eigenvalues results for PW/example08 in QE7.1 and QE6.7

[Iurii TIMROV via users]

> In a system I am investigating, searching the global minimum-energy state out 
> of all possible occupation-matrix configurations, I found two configurations 
> (using starting_ns_eigenvalue()=1), that the results of energy and geometry 
> were different for the same input !!!


This is strange. I would need to look at two calculations (input and output) 
that give different results in order to provide some feedback.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mahmoud Payami Shabestari 
Sent: Thursday, August 11, 2022 5:53:49 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] different eigenvalues results for PW/example08 in QE7.1 
and QE6.7

Dear Iurii,

Thank you for your reply.
I found out maybe something wrong has been happened in coding.
In a system I am investigating, searching the global minimum-energy state out 
of all possible occupation-matrix configurations, I found two configurations 
(using starting_ns_eigenvalue()=1), that the results of energy and geometry 
were different for the same input !!!
Does this imply that the old versions are bug-fixed in QE-7.1?

Best regards,
Mahmoud




From: Iurii TIMROV 
To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users 
Forum" 
Date: Thu, 11 Aug 2022 10:33:10 +
Subject: Re: [QE-users] different eigenvalues results for PW/example08 in QE7.1 
  and QE6.7

In example08, after the 1st iteration the eigenvalues are:


spin  1
eigenvalues:
  0.987  0.987  0.997  0.997  0.999
spin  2
eigenvalues:
  0.200  0.200  0.335  0.335  0.384


The non-degenerate eigenvalue is the 5th one (spin 2) and not the 3rd one. 
That's why in QE7.1 it was corrected to the 5th one while in QE6.7 it was not 
correct. I presume that in the old versions of the code it was the 3rd one, but 
then since the code evolves a lot, there were some changes and the example was 
not updated.

Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mahmoud 
Payami Shabestari via users 
Sent: Wednesday, August 10, 2022 7:23:00 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] different eigenvalues results for PW/example08 in QE7.1 and 
QE6.7

Dear QE Developers,

Hi.
I noticed that in example08 of PW (DFT+U applied for FeO), the eigenvalues in 
iteration 1 are different depending on using QE-6.7 or Qe-7.1. For example, in 
QE-6.7 the non-degenerate eigenvalue is for m=0, (the third one) while it is 
for m=2 (the fifth one) in QE-7.1.
But the final results for E_tot are similar.
I would highly appreciate if somebody please provide comments on this issue.

With best regards,
Mahmoud Payami

NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504


___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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Re: [QE-users] syntax of using starting_ns_eigenvalue for two different localized orbitals of the same atom

[Iurii TIMROV via users]

> However, suppose the Hubbard atom is Ce, "[Xe]6s2 4f1 5d1" with two localized 
> incomplete orbitals of Ce-4f and Ce-5d. Then how can one specify the 
> starting_ns_eigenvalue for both of them with l=3 and l=2?


This is currently not possible to do (not implemented). starting_ns_eigenvalue 
changes only the eigenvalues of the occupation matrix corresponding to the 
first Hubbard channel.


Note that applying +U to two Hubbard channels of the same atomic type is a 
relatively new feature, and hence many things are not supported for this case 
(like the issue mentioned about).


> It seems that the second localized orbital is treated as "background part" 
> and accidentally(?!) the eigenvectors of its nod-degenerate eigenvalues are 
> set to 1.0 !


The second Hubbard channel can be called "background", but it is nothing but 
just the second channel. The populations of the first and second Hubbard 
channels are initialized in the code (PW/src/init_ns.f90) and I do not really 
understand what is "accidental". If you want to have more precise answers, you 
should be more specific.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mahmoud 
Payami Shabestari via users 
Sent: Friday, August 12, 2022 7:48:32 AM
To: Mahmoud Payami Shabestari; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] syntax of using starting_ns_eigenvalue for two 
different localized orbitals of the same atom

It seems that the second localized orbital is treated as "background part" and 
accidentally(?!) the eigenvectors of its nod-degenerate eigenvalues are set to 
1.0 !

mahmoud




From: "Mahmoud Payami Shabestari" 
To: "Quantum ESPRESSO users Forum" 
Date: Fri, 12 Aug 2022 07:32:05 +0430
Subject: Re: [QE-users] syntax of using starting_ns_eigenvalue for two 
different localized orbitals of the same atom

Dear Stefano,

Hi.
Thank you for your detailed explanation for the Fe case.
However, suppose the Hubbard atom is Ce, "[Xe]6s2 4f1 5d1" with two localized 
incomplete orbitals of Ce-4f and Ce-5d. Then how can one specify the 
starting_ns_eigenvalue for both of them with l=3 and l=2?
Thank you in advance.

Best regards,
mahmoud


From: Stefano de Gironcoli 
To: Mahmoud Payami Shabestari via users 
Date: Thu, 11 Aug 2022 21:19:56 +0200
Subject: Re: [QE-users] syntax of using starting_ns_eigenvalue for two 
different localized orbitals of the same atom

suppose your Hubbard atom of type 1 is an Fe ( U on 3d orbitals)..., then
starting_ns_eigenvalue(3,1,1)=1.0  overwrites the third eigenvalue of the 
occupations with spin=1 (up) to 1.0
starting_ns_eigenvalue(4,1,1)=0.3 overwrites the forth eigenvalue of the 
occupations with spin=1 (up) to 0.3
starting_ns_eigenvalue(5,2,1)=0.0 overwrites the fifth eigenvalue of the 
occupations with spin=2 (dw) to 0.0
the other elements are left unchanged.
In general at the first iteration the code computes the occupation matrix ns, 
diagonalizes it, overwrites the eigenvalues if required in input and then 
calculates the output ns matrix from the (overwritten) eigenvalue decomposition.
if you specify more starting_ns_eigenvalue lines for a given atomic type the 
code will apply all of them independently
stefano
On 11/08/22 21:00, Mahmoud Payami Shabestari via users wrote:
Dear QE-7.1 Developers,

Hi. I would like to use the starting_ns_eigenvalue()=1.0 for two different 
localized orbitals of the same atom. I do not have problem in the HUBBARD card, 
but I do not know how to use starting_ns_eigenvalue()=1.0 for different orbital 
angular momenta of the same atom.
Any comments is highly appreciated.

Best regards,
Mahmoud Payami


---
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran

Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504







___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX 
(www.max-centre.eu)
users mailing list 
users@lists.quantum-espresso.org
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effects that the Russian military offensive has on their
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and economic cooperation amongst peoples
___

Re: [QE-users] different eigenvalues results for PW/example08 in QE7.1 and QE6.7

[Iurii TIMROV via users]

In example08, after the 1st iteration the eigenvalues are:


spin  1
eigenvalues:
  0.987  0.987  0.997  0.997  0.999
spin  2
eigenvalues:
  0.200  0.200  0.335  0.335  0.384


The non-degenerate eigenvalue is the 5th one (spin 2) and not the 3rd one. 
That's why in QE7.1 it was corrected to the 5th one while in QE6.7 it was not 
correct. I presume that in the old versions of the code it was the 3rd one, but 
then since the code evolves a lot, there were some changes and the example was 
not updated.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mahmoud 
Payami Shabestari via users 
Sent: Wednesday, August 10, 2022 7:23:00 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] different eigenvalues results for PW/example08 in QE7.1 and 
QE6.7

Dear QE Developers,

Hi.
I noticed that in example08 of PW (DFT+U applied for FeO), the eigenvalues in 
iteration 1 are different depending on using QE-6.7 or Qe-7.1. For example, in 
QE-6.7 the non-degenerate eigenvalue is for m=0, (the third one) while it is 
for m=2 (the fifth one) in QE-7.1.
But the final results for E_tot are similar.
I would highly appreciate if somebody please provide comments on this issue.

With best regards,
Mahmoud Payami

NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504


___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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[QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response

[Iurii TIMROV via users]

Dear Quantum ESPRESSO community,


We are pleased to announce  the "Advanced Quantum ESPRESSO tutorial: Hubbard 
and Koopmans functionals from linear response".


Dates: 9-11 November 2022

Format: Online

Registration fee: 0 (free of charge)

Deadline for applications: 1 October 2022

Website of the event: https://sites.google.com/view/hubbard-koopmans


The goal of this tutorial is to introduce PhD students, postdocs, and junior 
scientists to the use of advanced functionals aimed at modeling complex 
materials, such as the extended Hubbard and Koopmans functionals. By 
eliminating self-interaction errors and restoring total energy piecewise 
linearity, these advances broaden the scope of DFT by either improving the 
ground-state description of transition-metal and rare-earth compounds or by 
giving access to accurate spectral properties (like fundamental band gaps and 
band structures). Their actual implementation also takes advantage of 
linear-response theory through the self-consistent incarnation contained in 
density-functional perturbation theory. The first day of the tutorial will be 
devoted to an introduction to fundamental aspects of DFT using local and 
semi-local functionals, its application to materials science and physics, and 
its limitations. In the next 2 days, the tutorial will cover the theoretical 
framework of Hubbard and Koopmans functionals (the main topic of this event) 
and their applications to representative case studies. The reference 
computational platform of the tutorial will be Quantum ESPRESSO, a widely used 
open-source electronic-structure software, which implements both extended 
Hubbard and Koopmans functionals.


If attending the Psi-k conference in Lausanne, feel free to come and see us at 
the MARVEL and MaX booths to learn more about the virtual tutorial and the 
codes involved.


Keynote speakers:

Leoor Kronik (Weizmann Institute 
of Science, Israel)

Renata Wentzcovitch 
(Columbia University, USA)

Matteo Gatti (École Polytechnique, 
France)


Lecturers:

Nicola Marzari (EPFL and PSI, 
Switzerland)

Giovanni Pizzi (EPFL and PSI, 
Switzerland)

Edward Linscott (EPFL, Switzerland)

Iurii Timrov (EPFL, Switzerland)

Nicola Colonna (PSI, 
Switzerland)

Andrea Floris (Lincoln University, UK)

Andrea Ferretti (CNR Modena, Italy)


Matteo Cococcioni 
(University of Pavia, Italy)



Yours sincerely,

Iurii Timrov, Nicola Colonna, Matteo Cococcioni, and Andrea Ferretti


___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Reference for LSDA as used in quantum espresso?

[Iurii TIMROV via users]

Dear Daniel,


> ...I can’t find any references or documentation for how the LSDA can be 
> implemented within the PBE functional


This is a spin-polarized generalized gradient approximation, check Eqs. (1)-(3) 
in this paper:

Andrea Dal Corso and Stefano de Gironcoli, Phys. Rev. B 62, 273 (2000)

https://journals.aps.org/prb/abstract/10.1103/PhysRevB.62.273


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Paolo 
Giannozzi 
Sent: Wednesday, July 20, 2022 10:24:31 PM
To: Quantum ESPRESSO users Forum; Daniel B. Straus
Subject: Re: [QE-users] Reference for LSDA as used in quantum espresso?

On 20/07/2022 22:04, Daniel B. Straus wrote:

> If I do a spin-polarized scalar-relativistic LSDA calculation (nspin =
> 2, noncolin = .FALSE., lspinorb = .FALSE.), what functional is actually
> being used if I am using PBE pseudopotentials? Is it still PBE?

it uses the spin-polarized version of PBE

Paolo


> Looking at the output file, it seems to be PBE (the output lists
> Exchange-correlation= SLA PW PBX PBCs), but I can’t find any references
> or documentation for how the LSDA can be implemented within the PBE
> functional. I only find references indicating that LSDA is its own
> functional that doesn’t use the GGA.
>
> What paper should I reference for the LSDA as implemented in QE?
>
> Thank you,
>
> Daniel
>
> Daniel Straus
>
> Postdoctoral Research Associate
>
> Department of Chemistry
>
> Princeton University
>
> Frick Laboratory A09
>
> Princeton, NJ 08544
>
> dstr...@princeton.edu 
>
>
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX 
> (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Quantum ESPRESSO is supported by MaX 
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effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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Re: [QE-users] Linear response after HSE

[Iurii TIMROV via users]

Dear Corina,


> I've tried running hp.x after HSE, and I haven't had any luck.


The HP code with hybrid functionals is not implemented/compatible. Do you want 
to compute the Hubbard U parameter on top of the HSE ground state? Note that 
one uses either DFT+U (typically with LDA or GGA functionals) or hybrid 
functionals (e.g. HSE06). DFT+U and HSE06 both correct self-interactions 
errors; use one or the other. You can find some discussion in this paper (see 
Sec. II) https://arxiv.org/abs/2203.15732


> So I did a linear response, using the ground state of HSE, but the results 
> don't look right.


In the HP code there is a check. The code will stop if one tries to use it with 
hybrid functionals.


> is it correct to make a linear response after HSE?


If you refer to HP, then the answer is "No". If you refer to PH, then the 
answer is "Yes, but it is not implemented". If you refer to TDDFPT, then the 
answer is "Yes". Note that HP, PH, and TDDFPT are all linear response codes.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Corina 
Urdaniz 
Sent: Tuesday, July 19, 2022 5:02:42 AM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] Linear response after HSE

Dear all,

I've tried running hp.x after HSE, and I haven't had any luck. So I did a 
linear response, using the ground state of HSE, but the results don't look 
right. Basically my question is: is it correct to make a linear response after 
HSE? Maybe I am forgetting some important physical concept.

More details: I tried it in two different systems: V-H (dimer) and a molecule 
in vacuum. In both, I did a linear response using the ground state from GGA and 
from HSE. The results from GGA are expected, but in the case of HSE when I plot 
the number of occupations vs. alpha, I get 2 lines that are parallel or do not 
intersect at alpha.

Thank you very much, I appreciate any comment that can help me understand what 
is going on.


Corina Urdaniz
IBS Center for Quantum Nanoscience
Seoul, South Korea
___
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users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Convergence problem in vc-relax

[Iurii TIMROV via users]

Dear Ali,


Please check how to make posts on this forum (affiliation, QE version etc.): 
https://www.quantum-espresso.org/users-forum/


The cutoff and MV broadening are too low - try to use the parameters suggested 
by the QE input generator: 
https://www.materialscloud.org/work/tools/qeinputgenerator

Also note what are the pseudopotentials suggested by the tool above.


Remember that Hubbard U is not transferable between VASP and QE because the 
Hubbard projectors are different as well as pseudos - more here 
http://theossrv1.epfl.ch/Main/DFTHubbard


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Ali Jaberi 

Sent: Tuesday, July 12, 2022 5:39:47 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Convergence problem in vc-relax

Hi,

I am trying to relax the structure for Li(Ni1/3Mn1/3Co1/3)O2. I could relax the 
structure with VASP but not with Quantum ESPRESSO. I have tried changing so 
many parameters but could not get any result so end up posting my problem here.

Here is my input file:

-
&control
calculation='vc-relax'
nstep = 500,
restart_mode = 'from_scratch' ,
pseudo_dir = '' ,
outdir = './outdir'
prefix = 'NMC',
verbosity ='high' ,
tprnfor = .true.
etot_conv_thr= 1.0D-3
forc_conv_thr = 1.0D-2
/

&system
ibrav = 0,
nat =36,
ntyp =5,
ecutwfc = 34 ,
ecutrho = 380,
occupations ='smearing',
smearing='mv',
degauss=0.001,
nspin = 2,
starting_magnetization(2)=0.7,
starting_magnetization(3)=0.7,
starting_magnetization(4)=0.7,
lda_plus_u = .true.
Hubbard_U(2)=4.84,
Hubbard_U(3)=5.0,
Hubbard_U(4)=5.96,
/

&electrons
electron_maxstep = 700
conv_thr = 1.0d-4,
mixing_beta = 0.3,
diagonalization = 'david',
/

&IONS
ion_dynamics  = "bfgs",
/

&CELL
   cell_dynamics = 'bfgs'
   press_conv_thr = 0.9
/

ATOMIC_SPECIES
Li   6.940  Li.pbe-sl-rrkjus_psl.1.0.0.UPF
Mn  54.938  Mn.pbe-spn-rrkjus_psl.0.3.1.UPF
Co  58.933  Co.pbe-spn-rrkjus_psl.0.3.1.UPF
Ni  58.693  Ni.pbe-spn-rrkjus_psl.1.0.0.UPF
O   15.999  O.pbe-n-rrkjus_psl.1.0.0.UPF

CELL_PARAMETERS angstrom
4.924047240.0.
-2.462023624.264350000.
0.0.   14.1456

ATOMIC_POSITIONS angstrom
Co   -0.819853894.26292856   11.78328480
Co0.822315911.421449992.34816960
Co2.462023624.264350007.0728
Li0.0.0.
Li   -0.819853894.262928564.71048480
Li0.822315911.421449999.42096960
Li   -0.00032.842900010.
Li1.642169782.841478544.71048480
Li3.284339510.9.42096960
Li2.462023641.421449990.
Li   -0.819853871.420028554.71048480
Li   -1.639707762.842900019.42096960
Mn   -0.00032.842900017.0728
Mn1.642169782.84147854   11.78328480
Mn3.284339510.2.34816960
Ni2.462023641.421449997.0728
Ni   -0.819853871.42002855   11.78328480
Ni   -1.639707762.842900012.34816960
O 0.0.3.38910187
O 0.0.   10.75649813
O-0.819853894.262928568.09958667
O-0.819853894.262928561.32138293
O 0.822315911.42144999   12.81007147
O 0.822315911.421449996.03186773
O-0.00032.842900013.38910187
O-0.00032.84290001   10.75649813
O 1.642169782.841478548.09958667
O 1.642169782.841478541.32138293
O 3.284339510.   12.81007147
O 3.284339510.6.03186773
O 2.462023641.421449993.38910187
O 2.462023641.42144999   10.75649813
O-0.819853871.420028558.09958667
O-0.819853871.420028551.32138293
O-1.639707762.84290001   12.81007147
O-1.639707762.842900016.03186773

K_POINTS automatic
4 4 4 0 0 0
-

Ther pressures I got for this relaxation are very high at each step!!!


  total   stress  (Ry/bohr**3)   (kbar) P=   
-23972.31

  total   stress  (Ry/bohr**3)

Re: [QE-users] Proper scf input file for study SOC effect on magnetic insulator

[Iurii TIMROV via users]

Dear Nuttachai,


> ... computing band structure without the two-step procedure, I got a metallic 
> band structure, but with the two-step procedure, I got an insulator band 
> gap...


This is strange. Try to compare the total energies, magnetic moments, and other 
properties from the one-step and two-step procedures. Do these calculations 
converge to the same ground state? If you still do not manage to understand 
what is happening, please share all relevant input and output files using e.g. 
Google Drive. Moreover, try to use the Quantum ESPRESSO input generator: 
https://www.materialscloud.org/work/tools/qeinputgenerator


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Nuttachai 
Jutong 
Sent: Thursday, July 7, 2022 4:05:03 PM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] Proper scf input file for study SOC effect on magnetic 
insulator

Dear Iurii,
Thank you very much for your quick reply. However, computing band
structure without the two-step procedure, I got a metallic band
structure (please see 00_02-EuO.Primitive.SOC.PAW.O-nl.jpg), but with
the two-step procedure, I got an insulator band gap (please see
00_03-_EuO.Primitive.SOC-LDAU.PAW.O-nl.jpg). Do you have any comments
on this?

Best regards,
Nuttachai


Dr. Nuttachai Jutong
Researcher,
Center of excellence in quantum technology, Faculty of Engineering,
Chiang Mai University,
Thailand
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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Re: [QE-users] Proper scf input file for study SOC effect on magnetic insulator

[Iurii TIMROV via users]

Dear Nuttachai,


The two-step procedure for magnetic insulators is needed only if you use the HP 
code to compute the Hubbard parameters. But if your goal is to compute the band 
structure, then there is no need to use this two-step procedure.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Nuttachai 
Jutong 
Sent: Wednesday, July 6, 2022 2:21:11 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Proper scf input file for study SOC effect on magnetic 
insulator

Dear Users, and developers,
I am using quantum espresso version 7.0 to study the SOC effect on
magnetic insulator (EuO) band structure.
I have no problem with the magnetic insulator band structure
calculated using LDA+U (without SOC). The procedure I used is the same
as recommended on
https://gitlab.com/QEF/q-e/-/tree/3ec392ecee8a83958789d31be5737adac07974ba/HP/examples/example02

There are 1st run scf with occupied ="smearing", then 2nd run scf with
occupations = fixed  and total magnetization = 7, after that 3rd I
repeat 1st step. I got a very nice band structure.
However, for the magnetic insulators with   LDA+U and SOC, I am not
sure whether the procedure I used is correct or not. It is because in
general to calculate with SOC, the fully relativistic PS has to be
used. The total magnetization seems does not work for fully
relativistic PS. Do you have any suggestions? The scf input files are
shown below.

1st: 01.scf.EuO_primitive_PAW.1.in

&control
calculation = 'scf',
restart_mode='from_scratch',
prefix='00_EuO.Primitive.SOC.PAW.O-nl',
outdir = 
'/home/nuttachai/qe-7.0-ReleasePack/qe-7.0_parallel/01_Project_EuO_SOC/00_Primitive/02_PAW_FR_SOC/01.1_Eu-kjpaw_O-nl_SOC',
pseudo_dir 
='/home/nuttachai/qe-7.0-ReleasePack/qe-7.0_parallel/01_Project_EuO_SOC/00_Primitive/02_PAW_FR_SOC',
verbosity = 'high',
 /
 &system
ibrav=  0,
celldm(1) =9.721,
nat=  2,
ntyp= 2,
!nspin= 2,
noncolin=.true.,
lspinorb=.true.,
starting_magnetization(1)=6.9,
!constrained_magnetization= 'atomic',
!occupations='fixed',
!tot_magnetization = 7.0,
occupations='smearing',
smearing='mp',
degauss=0.001,
ecutwfc=125.0,
ecutrho=750.0,
!nbnd = 96,
!lda_plus_u=.true.,
!lda_plus_u_kind = 1,
!Hubbard_U(1)   = 9.3, Hubbard_J(1,1) = 0.00, Hubbard_J(2,1) =
0.00, Hubbard_J(3,1) = 0.77,
!Hubbard_U(2)=4.6 , Hubbard_J(1,2)=1.2,
 /
 &electrons
electron_maxstep = 2,
diagonalization = 'david',
mixing_mode = 'local-TF',
 mixing_beta = 0.05,
conv_thr =  1.0d-7,
! startingpot = 'file',
!startingwfc = 'file',
 /
CELL_PARAMETERS alat
 0.000  0.500  0.500
 0.500  0.000  0.500
 0.500  0.500  0.000
ATOMIC_SPECIES
Eu 151.964  Eu.rel-pbe-spdfn-kjpaw_psl.1.0.0.UPF,
O  15.999   O.rel-pbe-nl-kjpaw_psl.1.0.0.UPF,
ATOMIC_POSITIONS {crystal}
Eu  0.000 0.000 0.000
O0.500 0.500 0.500
K_POINTS {automatic}
7 7 7 0 0 0
---
2nd 01.scf.EuO_primitive_PAW.2.in

&control
calculation = 'scf',
restart_mode='from_scratch',
prefix='00_EuO.Primitive.SOC.PAW.O-nl',
outdir = 
'/home/nuttachai/qe-7.0-ReleasePack/qe-7.0_parallel/01_Project_EuO_SOC/00_Primitive/02_PAW_FR_SOC/01.1_Eu-kjpaw_O-nl_SOC',
pseudo_dir 
='/home/nuttachai/qe-7.0-ReleasePack/qe-7.0_parallel/01_Project_EuO_SOC/00_Primitive/02_PAW_FR_SOC',
verbosity = 'high',
 /
 &system
ibrav=  0,
celldm(1) =9.721,
nat=  2,
ntyp= 2,
!nspin= 2,
noncolin=.true.,
lspinorb=.true.,
starting_magnetization(1)=6.9,
!constrained_magnetization= 'atomic',
occupations='fixed',
!tot_magnetization = 7.0,
!occupations='smearing',
!smearing='mp',
degauss=0.001,
ecutwfc=125.0,
ecutrho=750.0,
!nbnd = 96,
!lda_plus_u=.true.,
!lda_plus_u_kind = 1,
!Hubbard_U(1)   = 9.3, Hubbard_J(1,1) = 0.00, Hubbard_J(2,1) =
0.00, Hubbard_J(3,1) = 0.77,
!Hubbard_U(2)=4.6 , Hubbard_J(1,2)=1.2,
 /
 &electrons
electron_maxstep = 2,
diagonalization = 'david',
mixing_mode = 'local-TF',
 mixing_beta = 0.05,
conv_thr =  1.0d-7,
 startingpot = 'file',
startingwfc = 'file',
 /
CELL_PARAMETERS alat
 0.000  0.500  0.500
 0.500  0.000  0.500
 0.500  0.500  0.000
ATOMIC_SPECIES
Eu 151.964  Eu.rel-pbe-spdfn-kjpaw_psl.1.0.0.UPF,
O  15.999   O.rel-pbe-nl-kjpaw_psl.1.0.0.UPF,
ATOMIC_POSITIONS {crystal}
Eu  0.000 0.000 0.000
O0.500 0.500 0.500
K_POINTS {automatic}
7 7 7 0 0 0
---
3rd  01.scf.EuO_primitive_PAW.3.in

&control
calculation = 'scf',
restart_mode='from_scratch',
prefix='00_EuO.Primitive.SOC.PAW.O-nl',
outdir 

Re: [QE-users] DFT+U+V: The HP code can be used only when lda_plus_u=.true. in qe-7.1

[Iurii TIMROV via users]

Dear Quang,


> starting_magnetization(1) = 0.05, starting_magnetization(2) = -0.05,


You have only one type in your input, while here you specify the starting 
magnetization for two types, which is wrong. Moreover, bulk Si is nonmagnetic 
so you should not specify starting_magnetization. But if you do, then you need 
to uncomment the lines below

!   occupations = ’smearing’, smearing = ’mv’, degauss = 0.01,


> Since qe-7.1, the flag lda_plus_u=.true. is not needed. Input files are below.


You are right


> The HP code can be used only when lda_plus_u=.true.


This will be changed, the message is confusing, we need to update it.


In the documentation Doc/Hubbard_input.pdf on page 15 it is written:

"Hubbard parameters U and V can be computed using the hp.x code of Quantum 
ESPRESSO.

However, the hp.x currently supports the calculations of U and V for one 
Hubbard channel per
atomic type. In other words, the advanced features presented above (i.e. 
cross-manifold inter-
actions) are currently not implemented in hp.x."


So what you want to do cannot be currently done with HP.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of VNU Quang 
Tran 
Sent: Friday, July 1, 2022 10:48:56 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] DFT+U+V: The HP code can be used only when 
lda_plus_u=.true. in qe-7.1

Dear All,
I just want to check DFT+U+V for a simple case (before going beyond), Si with 
qe-7.1.
PWSCF runs well. However, the self-consistent U V calculation with hp.x stops 
with the following message
%%
 Error in routine hp_readin (1):
 The HP code can be used only when lda_plus_u=.true.
 %%

 stopping ...
Since qe-7.1, the flag lda_plus_u=.true. is not needed. Input files are below.
Can you tell me how to overcome this, please?
Many thanks,
Quang
PhD, VNU University of Engineering and Technology, Hanoi, Vietnam

---PW input
 &control
   prefix   = 'Si',
   calculation  = 'scf',
   verbosity= 'high',
   pseudo_dir = '~/pseudo/PBE'
   outdir   = './tmp',
 /
 &system
   ibrav = 2, celldm(1) = 10.261212854,
   nat = 2,
   ntyp = 1,
   ecutwfc = 60,
!   occupations = ’smearing’, smearing = ’mv’, degauss = 0.01,
   starting_magnetization(1) = 0.05, starting_magnetization(2) = -0.05,
 /
 &electrons
   conv_thr=  1.0D-10,
   mixing_beta =  0.7,
 /
 ATOMIC_SPECIES
   Si 28.086  Si.pbe-rrkj.UPF
 ATOMIC_POSITIONS crystal
   Si   0.000   0.000   0.000
   Si   0.250   0.250   0.250
 K_POINTS automatic
   6  6  6  0  0  0
HUBBARD {ortho-atomic}
V Si-3p Si-3p 1 1 0.01
V Si-3p Si-3s 1 1 0.01
V Si-3s Si-3s 1 1 0.01
V Si-3s Si-3p 1 1 0.01
V Si-3p Si-3p 1 2 0.01
V Si-3p Si-3s 1 2 0.01
V Si-3s Si-3s 1 2 0.01
V Si-3s Si-3p 1 2 0.01

HP input
&inputhp
   prefix = 'Si'
   outdir = './tmp'
   lmin = 1
   nq1 = 2, nq2 = 2, nq3 = 2
   conv_thr_chi = 1.d-6
   iverbosity = 2
/
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] QE-7.1 and DFT+U

[Iurii TIMROV via users]

Dear Mahmoud,


> ...is reproducible using QE-7.1, and found out that it is "YES" !


This is good news! We carefully tested the new syntax before the v7.1 release 
and all seemed ok. But if there are any issues in the future please report them 
on this forum, thanks.


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mahmoud Payami Shabestari 
Sent: Wednesday, June 29, 2022 7:22:43 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] QE-7.1 and DFT+U

Dear Iurii,

Thank you so much for your detailed explanation.
Now I feel good with the new input syntax, but I think I have to explore more 
abilities.
By the way, I checked if the results of the reference:
https://arxiv.org/abs/2108.12758

is reproducible using QE-7.1, and found out that it is "YES" !
So, I am mostly convinced that in the new release the "hard-coded" has been 
promoted to the "easy-coded"
without any significant changes in the code.

Thank you so much for your patience.

Best Wishes,
Mahmoud




From: Iurii TIMROV via users 
To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users 
Forum" < @lists.quantum-espresso.org>
Date: Wed, 29 Jun 2022 16:29:58 +
Subject: Re: [QE-users] QE-7.1 and DFT+U

Dear Mahmoud,

Please have a look at the new documentation in QE/Doc/Hubbard_input.pdf.

In the new input you need to specify to which manifold you are applying the 
Hubbard U correction. For Uranium it could be 5f or 6d or both. So if you want 
to apply U to 6d states then the input syntax is:
HUBBARD {atomic}
U U1-6d 4.0
U U2-6d 4.0

If instead you want to apply U to 5f states then:
HUBBARD {atomic}
U U1-5f 4.0
U U2-5f 4.0

If you want to apply U to both then
HUBBARD {atomic}
U U1-5f  4.0
U U1-6d 4.0
U U2-5f  4.0
U U2-6d 4.0
Of course the value of U should be different for 5f and 6d manifolds.

>From our experience, "ortho-atomic" Hubbard projectors are more accurate than 
>"atomic". Note that when one changes the projector type also the value of U 
>changes.

The value of U can be computed from first-principles using the HP code: 
https://www.sciencedirect.com/science/article/pii/S0010465522001746
However, currently the HP code cannot be used to compute U when there are two 
(or more) Hubbard channels per atomic type.

Please let us know if there are still any issues with the new Hubbard input 
syntax (in this case provide the full input and output files).

Greetings,
Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mahmoud Payami Shabestari 
Sent: Wednesday, June 29, 2022 4:34:44 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] QE-7.1 and DFT+U

Dear Iurii,

Thank you so much for your comments.
In trying to run my case using QE-7.1,
I get the error message:

%
 Error in routine card_hubbard (1):
 Hubbard atom name missing or wrong or too long
%

While I have prepared the input similar to that of example:

HUBBARD {atomic}
U U1 4.0
U U2 4.0

where U1 and U2 are two kinds of U atoms in 1k-AFM.

Should I add something more in the input?

Thank you in advance.

Best regards,
Mahmoud




From: Iurii TIMROV via users 
To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users 
Forum" 
Date: Wed, 29 Jun 2022 14:01:39 +
Subject: Re: [QE-users] QE-7.1 and DFT+U

Dear Mahmoud,

> https://arxiv.org/abs/2108.12758

Thank you for this reference! I am going to read it.

> You argue that since O atom is not magnetic, the starting_magnetization for 
> that atom is taken to be zero.

I was not precise enough. I meant for FeO, while in general this might not be 
the case (I don't have much experience with this though).

In the older versions of QE the starting_magnetization for O was 0.0. And the 
calculations were converging to the solution where the magnetic moments on O 
are zero. That's why I removed starting_magnetization for O in the new example 
which means that the default value of 0.0 is used for O. I tried to specify the 
finite value of starting_magnetization for O in FeO but still the calculation 
convergences to the solution where the magnetic moments on O are zero.

> By "hard-coded" I do not understand what you mean.

I mean that it is implemented in the routine PW/src/tabd.f90 in the older 
version of QE and that it was not possible to change these parameters from the 
input file. In contrast, in QE7.1 the starting atomic occupations of Hubbard 
atoms can be controlle

Re: [QE-users] QE-7.1 and DFT+U

[Iurii TIMROV via users]

Dear Mahmoud,


Please have a look at the new documentation in QE/Doc/Hubbard_input.pdf.


In the new input you need to specify to which manifold you are applying the 
Hubbard U correction. For Uranium it could be 5f or 6d or both. So if you want 
to apply U to 6d states then the input syntax is:

HUBBARD {atomic}
U U1-6d 4.0
U U2-6d 4.0


If instead you want to apply U to 5f states then:

HUBBARD {atomic}
U U1-5f 4.0
U U2-5f 4.0


If you want to apply U to both then

HUBBARD {atomic}
U U1-5f  4.0

U U1-6d 4.0
U U2-5f  4.0

U U2-6d 4.0

Of course the value of U should be different for 5f and 6d manifolds.


>From our experience, "ortho-atomic" Hubbard projectors are more accurate than 
>"atomic". Note that when one changes the projector type also the value of U 
>changes.


The value of U can be computed from first-principles using the HP code: 
https://www.sciencedirect.com/science/article/pii/S0010465522001746

However, currently the HP code cannot be used to compute U when there are two 
(or more) Hubbard channels per atomic type.


Please let us know if there are still any issues with the new Hubbard input 
syntax (in this case provide the full input and output files).


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mahmoud Payami Shabestari 
Sent: Wednesday, June 29, 2022 4:34:44 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] QE-7.1 and DFT+U

Dear Iurii,

Thank you so much for your comments.
In trying to run my case using QE-7.1,
I get the error message:

%
 Error in routine card_hubbard (1):
 Hubbard atom name missing or wrong or too long
%

While I have prepared the input similar to that of example:

HUBBARD {atomic}
U U1 4.0
U U2 4.0

where U1 and U2 are two kinds of U atoms in 1k-AFM.

Should I add something more in the input?

Thank you in advance.

Best regards,
Mahmoud




From: Iurii TIMROV via users 
To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users 
Forum" 
Date: Wed, 29 Jun 2022 14:01:39 +
Subject: Re: [QE-users] QE-7.1 and DFT+U

Dear Mahmoud,

> https://arxiv.org/abs/2108.12758

Thank you for this reference! I am going to read it.

> You argue that since O atom is not magnetic, the starting_magnetization for 
> that atom is taken to be zero.

I was not precise enough. I meant for FeO, while in general this might not be 
the case (I don't have much experience with this though).

In the older versions of QE the starting_magnetization for O was 0.0. And the 
calculations were converging to the solution where the magnetic moments on O 
are zero. That's why I removed starting_magnetization for O in the new example 
which means that the default value of 0.0 is used for O. I tried to specify the 
finite value of starting_magnetization for O in FeO but still the calculation 
convergences to the solution where the magnetic moments on O are zero.

> By "hard-coded" I do not understand what you mean.

I mean that it is implemented in the routine PW/src/tabd.f90 in the older 
version of QE and that it was not possible to change these parameters from the 
input file. In contrast, in QE7.1 the starting atomic occupations of Hubbard 
atoms can be controlled from the input (but by default they are read from the 
pseudopotentials).

Greetings,
Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mahmoud Payami Shabestari 
Sent: Wednesday, June 29, 2022 3:38:54 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] QE-7.1 and DFT+U

Dear Iurii,


You argue that since O atom is not magnetic, the starting_magnetization for 
that atom is taken to be zero.
I would like to attract your attention to the work:

https://arxiv.org/abs/2108.12758

in which it is shown that the GS of UO2 is obtained for non-zero 
starting_magnetization of O-atom.
I have to check the results from QE-7.1 of my inputs (of course in new syntax) 
of the above work to see if I get the same results. Otherwise, the occupations 
were wrongly dependent on the starting_magnetization of O-atoms, and now it is 
bug-fixed. By "hard-coded" I do not understand what you mean.
Thank you again.

Best regards,
Mahmoud





From: Iurii TIMROV via users 
To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users 
Forum" 
Date: Wed, 29 Jun 2022 11:44:03 +
Subject: Re: [QE-users] QE-7.1 and DFT+U

Dear Mahmoud,

> Explicitly, the starting_magnetization for O is removed in the new one. Does 
> it mean the 

Re: [QE-users] QE-7.1 and DFT+U

[Iurii TIMROV via users]

Dear Mahmoud,


> https://arxiv.org/abs/2108.12758


Thank you for this reference! I am going to read it.


> You argue that since O atom is not magnetic, the starting_magnetization for 
> that atom is taken to be zero.


I was not precise enough. I meant for FeO, while in general this might not be 
the case (I don't have much experience with this though).


In the older versions of QE the starting_magnetization for O was 0.0. And the 
calculations were converging to the solution where the magnetic moments on O 
are zero. That's why I removed starting_magnetization for O in the new example 
which means that the default value of 0.0 is used for O. I tried to specify the 
finite value of starting_magnetization for O in FeO but still the calculation 
convergences to the solution where the magnetic moments on O are zero.


> By "hard-coded" I do not understand what you mean.


I mean that it is implemented in the routine PW/src/tabd.f90 in the older 
version of QE and that it was not possible to change these parameters from the 
input file. In contrast, in QE7.1 the starting atomic occupations of Hubbard 
atoms can be controlled from the input (but by default they are read from the 
pseudopotentials).


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Mahmoud Payami Shabestari 
Sent: Wednesday, June 29, 2022 3:38:54 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] QE-7.1 and DFT+U

Dear Iurii,


You argue that since O atom is not magnetic, the starting_magnetization for 
that atom is taken to be zero.
I would like to attract your attention to the work:

https://arxiv.org/abs/2108.12758

in which it is shown that the GS of UO2 is obtained for non-zero 
starting_magnetization of O-atom.
I have to check the results from QE-7.1 of my inputs (of course in new syntax) 
of the above work to see if I get the same results. Otherwise, the occupations 
were wrongly dependent on the starting_magnetization of O-atoms, and now it is 
bug-fixed. By "hard-coded" I do not understand what you mean.
Thank you again.

Best regards,
Mahmoud





From: Iurii TIMROV via users 
To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users 
Forum" 
Date: Wed, 29 Jun 2022 11:44:03 +
Subject: Re: [QE-users] QE-7.1 and DFT+U

Dear Mahmoud,

> Explicitly, the starting_magnetization for O is removed in the new one. Does 
> it mean the default value is still zero or the code searches for a better 
> starting magnetization?

O atoms are nonmagnetic so that's why starting_magnetization for O was removed.

> But, comparing the results from qe-7.1 and qe-6.7, one notices significant 
> changes in the input and outputs of feo_user_ns files.

FeO is metallic in DFT while it is insulting in nature. The difference between 
the new and old behaviour of QE is the starting occupations of the Fe-3d 
manifold. In older versions of QE (before 7.1) the starting occupations are 
hard-coded to be 6 (see PW/src/tabd.f90) while in QE7.1 the starting 
occupations are read from the pseudopotential (in this particular example it is 
7). It turns out that in this example different starting occupations for Fe-3d 
states lead to the convergence to different metallic ground states of FeO, but 
in any case both are wrong ground states (one needs +U and to use 
starting_ns_eignevalue to open a gap and thus obtain the correct ground state). 
But if you want to restore the old behaviour of QE in the new version (i.e. 
7.1) you need to specify in the input the new keyword Hubbard_occ(1,1) = 6.0 
and Hubbard_occ(2,1) = 6.0 (because you have Fe1 and Fe2) - in this case the 
code reads the starting occupations from the input and not from the 
pseudopotential.

Greetings,
Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mahmoud 
Payami Shabestari via users 
Sent: Wednesday, June 29, 2022 1:16:53 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] QE-7.1 and DFT+U

Dear QE developers,

Hi.
In the new release QE-7.1, I investigated through the example08 of PW, the 
example of FeO.
In the release-notes, Incompatible changes, line 3, it is mentioned that "input 
syntax" is changed.
But, comparing the results from qe-7.1 and qe-6.7, one notices significant 
changes in the input and outputs of feo_user_ns files.
Explicitly, the starting_magnetization for O is removed in the new one. Does it 
mean the default value is still zero or the code searches for a better starting 
magnetization?
Any comments is highly appr

Re: [QE-users] QE-7.1 and DFT+U

[Iurii TIMROV via users]

Dear Mahmoud,


> Explicitly, the starting_magnetization for O is removed in the new one. Does 
> it mean the default value is still zero or the code searches for a better 
> starting magnetization?


O atoms are nonmagnetic so that's why starting_magnetization for O was removed.


> But, comparing the results from qe-7.1 and qe-6.7, one notices significant 
> changes in the input and outputs of feo_user_ns files.


FeO is metallic in DFT while it is insulting in nature. The difference between 
the new and old behaviour of QE is the starting occupations of the Fe-3d 
manifold. In older versions of QE (before 7.1) the starting occupations are 
hard-coded to be 6 (see PW/src/tabd.f90) while in QE7.1 the starting 
occupations are read from the pseudopotential (in this particular example it is 
7). It turns out that in this example different starting occupations for Fe-3d 
states lead to the convergence to different metallic ground states of FeO, but 
in any case both are wrong ground states (one needs +U and to use 
starting_ns_eignevalue to open a gap and thus obtain the correct ground state). 
But if you want to restore the old behaviour of QE in the new version (i.e. 
7.1) you need to specify in the input the new keyword Hubbard_occ(1,1) = 6.0 
and Hubbard_occ(2,1) = 6.0 (because you have Fe1 and Fe2) - in this case the 
code reads the starting occupations from the input and not from the 
pseudopotential.


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mahmoud 
Payami Shabestari via users 
Sent: Wednesday, June 29, 2022 1:16:53 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] QE-7.1 and DFT+U

Dear QE developers,

Hi.
In the new release QE-7.1, I investigated through the example08 of PW, the 
example of FeO.
In the release-notes, Incompatible changes, line 3, it is mentioned that "input 
syntax" is changed.
But, comparing the results from qe-7.1 and qe-6.7, one notices significant 
changes in the input and outputs of feo_user_ns files.
Explicitly, the starting_magnetization for O is removed in the new one. Does it 
mean the default value is still zero or the code searches for a better starting 
magnetization?
Any comments is highly appreciated.

With best regards,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran

Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504


___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] problems with DFT+U+V (No atom equivalent to r2 error)

[Iurii TIMROV via users]

Dear Corina,


Please do not forget to indicate your affiliation.


You are trying to model a V-O dimer, right? Note that DFT+U+V was designed for 
periodic solids. Also note that a virtual 3x3x3 supercell is created in DFT+U+V 
to find the indices of neighboring atoms to assign the inter-site Hubbard V 
interaction (please see the discussion on page 11 in this paper: 
arXiv:2203.15684).


In order to solve your problem just change the value of the parameter "eps" to 
e.g. 5.d-5 in PW/src/intersite_V.f90 and then recompile the code. Note that the 
default value "eps = 5.d-6" works in the majority of cases (at least for 
periodic solids).


HTH


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Corina 
Urdaniz 
Sent: Wednesday, June 8, 2022 5:24:24 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] problems with DFT+U+V (No atom equivalent to r2 error)

Dear All, i'm new in QE, i running  DFT+U+V in simple system (see input below), 
 and i obtain this error message:

I diff > 0, diff=1.00  at1=1 at2=1

 %%
 Error in routine symonpair (1):
 No atom equivalent to r2
%%

 I'm running too in the new development version and I obtain the same error.

&control
calculation = "scf"
prefix = "xxx"
pseudo_dir = "xx"
outdir = "./tmp"
restart_mode = "from_scratch"
nstep = 500
/
&system
  ibrav=6,
  A=12.375
   C= 29
   nat=2,
   ntyp=2,
   ecutwfc =70,
   ecutrho= 600,
occupations='smearing',
smearing='mv'
degauss=0.005
starting_magnetization(1)=0.7
starting_magnetization(2)=-0.07
vdw_corr = 'grimme-d3'
nspin=2
lda_plus_u = .true.
lda_plus_u_kind = 2
U_projection_type = 'ortho-atomic',
Hubbard_V(1,1,1)=1
Hubbard_V(1,2,2)=2
/
&electrons
electron_maxstep = 500,
conv_thr = 1.0D-8,
mixing_beta = 0.3,
/
&IONS
/
ATOMIC_SPECIES
V   50.9415   v_pbe_v1.4.uspp.F.UPF
O  15.999   O.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS (angstrom)
V5.15504564855.1550098098   14.1845777826
O5.15499766745.1549967180   12.0833856727
K_POINTS automatic
1 1 1 0 0 0

for the new development i try with this card:
HUBBARD (ortho-atomic)
V V-3d V-3d1 1 1.2
V V-3d V-4s1 1 0.5
V V-3d O-2p   1 2  2
V V-4s V-4s1 1  0.5


the problem was  solved when i changed the coordinates  to something like:

ATOMIC_POSITIONS (angstrom)
V 0.0 0.0 0.0
O 0.0 0.0 2.0



but I get the same error as above if I use the positions from relax.out

Is it a bug, or is it just the question of some parameter tweaking?


TIA!

all the best,

Corina.
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Hubbard+U+V and Error in routine offset_atom_wfc

[Iurii TIMROV via users]

Dear Chris,


There are some problems with the checks done at the end of the routine 
offset_atom_wfc.f90 in PW/src in QE7.0 for DFT+U+V with V for cross terms 
("standard"-"background" etc.). This has been fixed in the development version 
of QE on Gitlab, so please try it out. Note that the input syntax for DFT+U and 
DFT+U+V has changed after QE7.0, and starting from QE7.1 (which will be 
released in ~1 week normally) this syntax will be used onwards. So you need to 
adapt your input using Doc/Hubbard_input.pdf - please let me know if you have 
any issues with that. But if you still want to use QE7.0 then just comment out 
the final check at the end of the routine offset_atom_wfc.f90.


HTH


Greetings,

Iurii



--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Christoph 
Wolf 
Sent: Wednesday, May 25, 2022 2:15:48 PM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] Hubbard+U+V and Error in routine offset_atom_wfc

Dear Iurii,

Thank you for your swift response! I uploaded the files here. For V and O I 
inserted main and secondary manifolds to the necessary files (tabdf.f90 in 
PW/src, set_hubbard_l and n in Modules).


https://drive.google.com/drive/folders/1aewyPfVasZLdGGAmtWA5XP7tWyUChupv?usp=sharing

I set it to anyone with a link can access but sometimes it is glitching, so let 
me know if it doesn't work!

Best,
Chris
--
IBS Center for Quantum Nanoscience
Seoul, South Korea
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Hubbard+U+V and Error in routine offset_atom_wfc

[Iurii TIMROV via users]

Dear Chris,


Can you send the entire input and output files (via Google Drive)?


Regards,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Christoph 
Wolf 
Sent: Wednesday, May 25, 2022 10:00:01 AM
To: Quantum Espresso users Forum
Subject: [QE-users] Hubbard+U+V and Error in routine offset_atom_wfc

Dear all,

I am running into some problem when using the same species twice in a 
calculation (eg. O1, O2 for two inequivalent oxygen atoms) and then applying 
"standard U" on both species, e.g.

ATOMIC_POSITIONS (angstrom)
V 0.0 0.0 0.0
O10.0 0.0 2.0
O20.0 0.0 -2.0


lda_plus_u = .true.
lda_plus_u_kind = 2
U_projection_type = 'ortho-atomic',
Hubbard_V(1,1,1)=1
Hubbard_V(2,2,1)=2

will work, but adding

Hubbard_V(3,3,1)=3

will throw the "offset error";

 %%
 Error in routine offset_atom_wfc (2):
 wrong offset: your pseudopotential file for atomic species  3 likely does 
not contain the needed atomic wavefunctions
 %

I guess that is because the offset is already set from the previous call to 
offset_atom which is checked at the end of that routine:

  IF ( ( is_hubbard(nt) .OR. is_hubbard_back(nt) ) .AND. offset(na) < 0 ) 
THEN
CALL errore('offset_atom_wfc', 'wrong offset: your pseudopotential &
&file for atomic species ' // s // new_line('a') // 'likely &
&does not contain the needed atomic wavefunctions', l_back)
  ENDIF

Is there a way to safely detect if the wave-functions are present in the PP 
without running into this problem?

Best,
Chris
--
IBS Center for Quantum Nanoscience
Seoul, South Korea
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] turbo_eels.x results

[Iurii TIMROV via users]

> My question is  How would I compare these results to those outputted by the 
> epsilon.x toolset?


epsilon.x is based on the independent particle approximation (IPA).


turbo_eels.x has the input keyword "approximation":

- 'TDDFT' : use the adiabatic LDA/GGA exchange-correlation kernel

- 'IPA' : use the independent particle approximation

- 'RPA_with_CLFE': Random Phase Approximation (RPA) with Crystal Local Field 
Effects (CLFE)


So if you want to compare turbo_eels.x  with epsilon.x you need to use 
approximation='IPA'


> epsilon.x outputs the different tensor components (xx,yy,zz), whereas 
> turbo_spectrum.x just outputs one column for the real part of the dielectric 
> function and another column for the imaginary part.


In turbo_eels.x the perturbation is a plane wave exp(iq*r). In the limit when 
q->0 we have exp(iq*r) ~ iq*r + ...

Given that q=(qx,qy,qz) we have iq*r = iqx * x + iqy * y + iqz * z

In your case you have chosen q=(qx,0,0), hence iq*r = iqx * x, so you have the 
x component of the perturbation.

In turboEELS the susceptibility is a scalar \chi(q,w). One has to modify the 
code to have instead three components of the response: x,y,z.

So the total response should be \chi_alpha_beta, where alpha=x,y,z and 
beta=x,y,z.

The bottom line: turboEELS was not designed to compute absorption spectra but 
to compute electron energy loss spectra. If one wants to use turboEELS to 
compute the full tensor \chi_alpha_beta for the absorption spectroscopy, some 
modifications of the code are needed. The best solution would be to generalize 
turbo_lanczos.x to work for solids including SOC, but this requires some work.


Note that Yambo also has TDDFT, and it works for solids (though I do not know 
if SOC is implemented). So I would give it a try.


HTH


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Elio 
Physics 
Sent: Thursday, May 19, 2022 7:48:43 PM
To: Quantum Espresso users Forum
Subject: [QE-users] turbo_eels.x results

Dear QE users,

I am performing some absorption calculations using the turbo_eels.x and 
turbo_spectrum.x executables at q1=0.0001, q2=0.0, q3=0.0, as is advised by the 
developers of these toolsets.
The reason I am not using the tubo_lanczos.x  is because I am not using a 
supercell and I have included the spin-orbit coupling (SOC).
I have got some interesting results. My question is  How would I compare these 
results to those outputted by the epsilon.x toolset?
epsilon.x outputs the different tensor components (xx,yy,zz), whereas 
turbo_spectrum.x just outputs one column for the real part of the dielectric 
function and another column for the imaginary part.

Would it be reasonable to compare these results to the average epsilon_1 and 
epsilon_2 given by epsilon.x?

Regards

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] An enquiry about momentum transfer in TDDFPT

[Iurii TIMROV via users]

Dear Elie,


> How do we set the (q1,q2,q3) variables in the turbo_eels.x input to point to 
> that specific path in the Brillouin zone?
> I was thinking that we can set them equal to the coordinates of the k-points 
> along the Gamma -K path


Correct


In the documentation it is written:

Variables:  q1, q2, q3

Description:The values of the transferred momentum q = (q1, q2, q3) in 
Cartesian coordinates in units of 2pi/a, where "a" is the lattice parameter.

Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Elio 
Physics 
Sent: Sunday, May 8, 2022 12:49:39 AM
To: Quantum Espresso users Forum
Subject: [QE-users] An enquiry about momentum transfer in TDDFPT

Dear all,

I have a question regarding the momentum transfer q in a TDDFPT calculation.
Let us say I want to calculate how the plasmon peak frequency changes along the 
Gamma-K path in a hexagonal lattice.
How do we set the (q1,q2,q3) variables in the turbo_eels.x input to point to 
that specific path in the Brillouin zone?
I was thinking that we can set them equal to the coordinates of the k-points 
along the Gamma -K path;  this would be then equivalent to a momentum transfer 
between the Gamma point and a specific point along the G-K path. Does this make 
sense?

Thanks in advance

Elie A Moujaess
Adjunct professor
Federal university of Rondonia
Porto Velho
Brazil
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Re: [QE-users] Reg - Absorption spectrum study

[Iurii TIMROV via users]

Dear Vivek,


I used turbo_eels.x to compute the absorption spectrum (Im(eps)) for bulk Bi: 
https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.3.033210



Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Vivek 
Christhunathan 
Sent: Wednesday, April 27, 2022 11:15:21 PM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] Reg - Absorption spectrum study

Hello Everyone,

I tried to predict the absorption spectrum properties of pure and TM cations 
-doped TiO2 by using turbo_davidson, turbo_lanczos, and epsilon.x methods. But 
I could not bring results due to multiple issues with TDDFT (i.e., PPs issues 
and metallic properties of the material issues, etc). To study the absorption 
spectrum of TiO2, I used turbo_eels.x method and produced fine graphs 
(wavelength vs absorption) whose values (such as maximum absorption point and 
absorption edge) are in good agreement with existing DFT work.

I'm wondering if I can use this absorption spectrum results in a research 
paper. If any of you have done something similar (such as developing an 
absorption spectrum using the turbo_eels.x approach) in your DFT work and had 
it published in a journal, I request you please email me with more details so 
that I can use it for citation. It would be very helpful for me in my research.

Thanking you.

Kind Regards,
Vivek Christhunathan
PhD researcher
Mechanical Engineering
College of Engineering and Informatics
Alice Perry Engineering Building
National University of Ireland Galway, Ireland
E-mail: v.christhunath...@nuigalway.ie
Phone: +353 899811181, +91 9600752742
[https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ]
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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Re: [QE-users] Error in ph.x calculation

[Iurii TIMROV via users]

Dear Deepti Rajpoot,


Please provide all input and output files for QE7.0 via Google Drive and then 
we will investigate this problem.


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of deepti 
rajpoot 
Sent: Monday, February 28, 2022 12:15:32 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Error in ph.x calculation

Dear Users
I am facing a problem during phonon calculation at gamma point as well as in 
phonon dispersion for 20 atom cell with Hubbard U corrections using QE 
6.5/6.6/7.0. It is printing d2ns_bare matrix as bellow

 Calculating the d2ns_bare matrix. It might take a while!
 k point # 1   out of72
 k point # 2   out of72
 k point # 3   out of72
 k point # 4   out of72
 k point # 5   out of72
 k point # 6   out of72
 k point # 7   out of72
 k point # 8   out of72
 k point # 9   out of72
 k point #10   out of72
 k point #11   out of72
 k point #12   out of72
 k point #13   out of72
 k point #14   out of72
 k point #15   out of72
 k point #16   out of72
 k point #17   out of72
 k point #18   out of72
 k point #19   out of72
 k point #20   out of72
 k point #21   out of72
 k point #22   out of72
 k point #23   out of72
 k point #24   out of72
 k point #25   out of72
 k point #26   out of72
 k point #27   out of72
 k point #28   out of72
 k point #29   out of72
 k point #30   out of72
 k point #31   out of72
 k point #32   out of72
 k point #33   out of72
 k point #34   out of72
 k point #35   out of72
 k point #36   out of72
 k point #37   out of72
 k point #38   out of72
 k point #39   out of72
 k point #40   out of72
 k point #41   out of72
 k point #42   out of72
 k point #43   out of72
 k point #44   out of72
 k point #45   out of72
 k point #46   out of72
 k point #47   out of72
 k point #48   out of72
 k point #49   out of72
 k point #50   out of72
 k point #51   out of72
 k point #52   out of72
 k point #53   out of72
 k point #54   out of72
 k point #55   out of72
 k point #56   out of72
 k point #57   out of72
 k point #58   out of72
 k point #59   out of72
 k point #60   out of72
 k point #61   out of72
 k point #62   out of72
 k point #63   out of72
 k point #64   out of72
 k point #65   out of72
 k point #66   out of72
 k point #67   out of72
 k point #68   out of72
 k point #69   out of72
 k point #70   out of72
 k point #71   out of72
 k point #72   out of72
 PHONON   :   2d 7h16m CPU   2d 8h18m WALL



 Representation #   1 mode #   1

 Self-consistent Calculation

 Pert. #  1: Fermi energy shift (Ry) = 3.9014E-02-2.1176E-22

and then showing the following error with 6.6

/pfshome/drajpoot/.bashrc: line 34: ulimit: stack size: cannot modify limit: 
Operation not permitted
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLineSource
ph.x   00F521A3  Unknown   Unknown  Unknown
libpthread-2.17.s  7F407D861100  Unknown   Unknown  Unknown
ph.x   0077C62D  Unknown   Unknown  Unknown
ph.x   00791035  Unknown   Unknown  Unknown
ph.x (deleted) 0078D1B2  Unknown   Unknown  Unknown
ph.x   00788608  Unknown   Unknown  Unknown
ph.x (deleted) 004C3DCA  Unknown   Unknown  Unknown
ph.x   004A7096  Unknown   Unknown  Unknown
ph.x   0040FE74  do_phonon_104  
do_phonon.f90
ph.x (deleted) 0040A0EE  Unknown   Unknown  Unknown
ph.x   0040A022  Unknown   Unknown  Unknown
libc-2.17.so   7F407D1B0B15  __libc_start_main 
Unknown  Unknown
ph.x   00409F29  Unknown   Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fau

Re: [QE-users] Error during calculation U parameter with hp.x

[Iurii TIMROV via users]

Thank you Paolo!


William: Try to avoid using ibrav=0 and instead use the appropriate value 
(ibrav=5) and specify the lattice parameters. I sent you my input for CoO2 - 
use it as an inspiration to change your input. There is a useful tool 
cell2ibrav.x that can help you to do that.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Paolo Giannozzi 
Sent: Thursday, February 17, 2022 11:18:39 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum; antoniopr1...@hotmail.com
Subject: Re: [QE-users] Error during calculation U parameter with hp.x

It's a known (to me at least) and recurring problem: the code finds a symmetry 
that sends a crystal axis into another. If the grid has not the same size along 
the two axis, real-space symmetrization will not work. It may happen when 
ibrav=0 and crystal axis are given in input (a recipe for disaster in the 
presence of symmetry)

Paolo

On Thu, Feb 17, 2022 at 10:44 AM Iurii TIMROV via users 
mailto:users@lists.quantum-espresso.org>> 
wrote:

The problem comes from the routine scale_sym_ops in PW/src. You have 12 
symmetry operations and the dense FFT dimensions are 50, 50, 90. So for some 
symmetry operations there is a problem, e.g. for isym=2 the condition:

MOD( s(3,1,isym)*nr1, nr3) /= 0

is not satisfied because you have nr1=50, nr3=90, and s(3,1,isym)=1, and 
therefore

MOD( s(3,1,isym)*nr1, nr3) = MOD(50,90) = 50 /= 0

Not sure how it is supposed to function. Maybe Paolo can help to understand 
since he wrote this routine a couple of years ago.


My initial guess was to try and optimize (better) the structure before using 
HP, but after the analysis above I am no longer sure that this can help.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users 
mailto:users-boun...@lists.quantum-espresso.org>>
 on behalf of Antonio Pancho Ramirez 
mailto:antoniopr1...@hotmail.com>>
Sent: Wednesday, February 16, 2022 5:03:16 PM
To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>
Subject: [QE-users] Error during calculation U parameter with hp.x

Dear Members,

 I have been trying to calculate the U parameter for my system (CoO2) using 
hp.x. However the calculation is stopped and appers the next error.

==
 START SOLVING THE LINEAR SYSTEM
  ==

  atom #  1   q point #   1   iter #   1

 Pert. #  1: Fermi energy shift (Ry) = 7.2549E-01-2.2220E-12
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid

 %%
 Error in routine scale_sym_ops (8):
 incompatible FFT grid

I have already checked the example with FeO present in QE summer school and it 
is works. It means my version of QE works (I am using QE 7.0).

I have attached the input files:

&CONTROL
  calculation = 'scf'
  prefix = 'CoO_U'
  outdir='tmp',
  pseudo_dir = '.',
  tprnfor = .true.

  verbosity = 'high'
/
&SYSTEM
  ecutrho = 800
  ecutwfc = 70
  ibrav = 0
  nat = 3
  ntyp = 2
  occupations='smearing', smearing='gauss', degauss=0.015,
  nspin=2
  starting_magnetization(1) = 0.1
  lda_plus_u = .true.,
  lda_plus_u_kind = 0,
  U_projection_type = 'ortho-atomic',
  Hubbard_U(1) = 1.d-8
  vdw_corr='grimme-d3'

/
&ELECTRONS
diagonalization='david'
mixing_mode = 'local-TF'
mixing_beta = 0.7
conv_thr =  1.0d-10
/
ATOMIC_SPECIES
Co  58.933194 co_pbesol_v1.2.uspp.F.UPF
O   15.999O.pbesol-n-kjpaw_psl.0.1.UPF
CELL_PARAMETERS angstrom
  2.8413505554   0.00   0.00
  1.4206751885   2.4606823642   0.00
  1.4206754552   0.8202267469   4.7143528794
ATOMIC_POSITIONS crystal
Co   0.00

Re: [QE-users] Error during calculation U parameter with hp.x

[Iurii TIMROV via users]

The problem comes from the routine scale_sym_ops in PW/src. You have 12 
symmetry operations and the dense FFT dimensions are 50, 50, 90. So for some 
symmetry operations there is a problem, e.g. for isym=2 the condition:

MOD( s(3,1,isym)*nr1, nr3) /= 0

is not satisfied because you have nr1=50, nr3=90, and s(3,1,isym)=1, and 
therefore

MOD( s(3,1,isym)*nr1, nr3) = MOD(50,90) = 50 /= 0

Not sure how it is supposed to function. Maybe Paolo can help to understand 
since he wrote this routine a couple of years ago.


My initial guess was to try and optimize (better) the structure before using 
HP, but after the analysis above I am no longer sure that this can help.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Antonio 
Pancho Ramirez 
Sent: Wednesday, February 16, 2022 5:03:16 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Error during calculation U parameter with hp.x

Dear Members,

 I have been trying to calculate the U parameter for my system (CoO2) using 
hp.x. However the calculation is stopped and appers the next error.

==
 START SOLVING THE LINEAR SYSTEM
  ==

  atom #  1   q point #   1   iter #   1

 Pert. #  1: Fermi energy shift (Ry) = 7.2549E-01-2.2220E-12
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid

 %%
 Error in routine scale_sym_ops (8):
 incompatible FFT grid

I have already checked the example with FeO present in QE summer school and it 
is works. It means my version of QE works (I am using QE 7.0).

I have attached the input files:

&CONTROL
  calculation = 'scf'
  prefix = 'CoO_U'
  outdir='tmp',
  pseudo_dir = '.',
  tprnfor = .true.

  verbosity = 'high'
/
&SYSTEM
  ecutrho = 800
  ecutwfc = 70
  ibrav = 0
  nat = 3
  ntyp = 2
  occupations='smearing', smearing='gauss', degauss=0.015,
  nspin=2
  starting_magnetization(1) = 0.1
  lda_plus_u = .true.,
  lda_plus_u_kind = 0,
  U_projection_type = 'ortho-atomic',
  Hubbard_U(1) = 1.d-8
  vdw_corr='grimme-d3'

/
&ELECTRONS
diagonalization='david'
mixing_mode = 'local-TF'
mixing_beta = 0.7
conv_thr =  1.0d-10
/
ATOMIC_SPECIES
Co  58.933194 co_pbesol_v1.2.uspp.F.UPF
O   15.999O.pbesol-n-kjpaw_psl.0.1.UPF
CELL_PARAMETERS angstrom
  2.8413505554   0.00   0.00
  1.4206751885   2.4606823642   0.00
  1.4206754552   0.8202267469   4.7143528794
ATOMIC_POSITIONS crystal
Co   0.00   0.00   0.00
O0.7396634820   0.7396634820   0.7810095550
O0.2603365180   0.2603365180   0.2189904750
K_POINTS automatic
6 6 6 0 0 0

and the hp file

&inputhp
   prefix = 'CoO_U'
   outdir = 'tmp'
   nq1 = 1, nq2 = 1, nq3 = 1
/

I would like to kindly request your assistance.


Best regards,
MSc William Pancho
Deparment of Materials Science
Bauman State University of Moscow, Russia, 105005
+7 9776217432
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https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] convergence NOT achieved using DFT+U

[Iurii TIMROV via users]

Dear William,


Here it is:


&control
calculation='scf'
restart_mode='from_scratch',
prefix='CoO2'
pseudo_dir = '../pseudo/'
outdir='./tmp'
 /
 &system
ibrav = 0,
nat = 3,
ntyp = 2,
ecutwfc = 90.0,
ecutrho = 1080.0,
nspin = 2,
starting_magnetization(1) = 0.5,
occupations = 'smearing'
smearing = 'mv'
degauss  = 0.005,
vdw_corr = 'DFT-D3'
lda_plus_u = .true.,
lda_plus_u_kind = 0,
U_projection_type = 'ortho-atomic',
Hubbard_U(1) = 6.94
 /
 &electrons
diagonalization='david'
mixing_mode = 'local-TF'
mixing_beta = 0.1
conv_thr =  1.0d-15
 /
ATOMIC_SPECIES
Co 58.933195 co_pbesol_v1.2.uspp.F.UPF
O  15.9994  O.pbesol-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS {crystal}
Co0.000.00   0.00
O 0.670.330.2393364144
O 0.330.670.7606635856
CELL_PARAMETERS {angstrom}
  -1.495932918  -2.591031818   0.0
  -1.495932918   2.591031818   0.0
   0.0   0.0  -3.931228251
K_POINTS {automatic}
18 18 9 0 0 0


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: Antonio Pancho Ramirez 
Sent: Tuesday, February 15, 2022 9:43:35 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: RE: convergence NOT achieved using DFT+U

Dear Iurii TIMROV,

I really appreciate your help. I will check all the given suggestion. When it 
comes to the structure I used VESTA to vizualize, and  everything seems good 
using this unit cell. I have alredy check the structure data base, and you 
right, there are some differences. if it is possible I would like to kindly 
request your input file to compare (mainly the structure).

Best regards,
MSc William Pancho
Deparment of Materials Science
Bauman State University of Moscow, Russia, 105005
+7 9776217432






De: users  en nombre de Iurii TIMROV 
via users 
Enviado: lunes, 14 de febrero de 2022 3:53
Para: users@lists.quantum-espresso.org 
Asunto: Re: [QE-users] convergence NOT achieved using DFT+U


Dear William,


Do not forget to indicate your affiliation when posting on this forum.


> Hubbard_U(1) = 3.4 (this value I took from a paper: Aykol, M., Kim, S., & 
> Wolverton, C. (2015).


This is not correct. They used VASP which uses different Hubbard projectors, 
while you are using QE with "atomic" Hubbard projectors. Check this paper: 
https://aip.scitation.org/doi/10.1063/1.4945608


I recommend to compute U using the HP code of QE. Also use 'ortho-atomic' 
instead of 'atomic' projectors, because the former are more accurate: 
http://theossrv1.epfl.ch/Main/DFTHubbard


> conv_thr=  1e-5


This is too large. You should use 1e-10 -- 1e-15


> diagonalization =  'cg'


Better use "davidson"


How did you obtain your structure? Did you visualize it and check that all is 
correct? In the past I also modeled CoO2 and it converged fine (my input looks 
different from yours). Check available crystal structure databases and search 
for CoO2 there.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Antonio 
Pancho Ramirez 
Sent: Monday, February 14, 2022 10:27:42 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] convergence NOT achieved using DFT+U

Dear Members,

I have been working with LiCoO2 and CoO2, performing DFT calculation to 
determine  the intercalation potential. However,  when it comes to CoO2 after 
adding  the Hubbard correction (DFT+U) convergences cannot  be reached. I have 
just added two lines to the original input file: lda_plus_u = .true. and 
Hubbard_U(1) = 3.4 (this value I took from a paper: Aykol, M., Kim, S., & 
Wolverton, C. (2015). Van der Waals interactions in layered lithium cobalt 
oxides. The Journal of Physical Chemistry C, 119(33), 19053-19058.). I have 
performed all the calculations using QE v.6.7MaX.

Kindly have a look at the input file and suggest why its so hard to converge 
this relatively simple system after adding the U correction

&CONTROL
  calculation = 'scf'
  outdir='tmp',
  prefix = 'CoO_U'
  pseudo_dir = '.',
  tprnfor = .true.
  verbosity = 'high'
/
&SYSTEM
  ecutrho = 800
  ecutwfc = 70
  ibrav = 0
  nat = 3
  ntyp = 2
  occupation

Re: [QE-users] convergence NOT achieved using DFT+U

[Iurii TIMROV via users]

Dear William,


Do not forget to indicate your affiliation when posting on this forum.


> Hubbard_U(1) = 3.4 (this value I took from a paper: Aykol, M., Kim, S., & 
> Wolverton, C. (2015).


This is not correct. They used VASP which uses different Hubbard projectors, 
while you are using QE with "atomic" Hubbard projectors. Check this paper: 
https://aip.scitation.org/doi/10.1063/1.4945608


I recommend to compute U using the HP code of QE. Also use 'ortho-atomic' 
instead of 'atomic' projectors, because the former are more accurate: 
http://theossrv1.epfl.ch/Main/DFTHubbard


> conv_thr=  1e-5


This is too large. You should use 1e-10 -- 1e-15


> diagonalization =  'cg'


Better use "davidson"


How did you obtain your structure? Did you visualize it and check that all is 
correct? In the past I also modeled CoO2 and it converged fine (my input looks 
different from yours). Check available crystal structure databases and search 
for CoO2 there.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Antonio 
Pancho Ramirez 
Sent: Monday, February 14, 2022 10:27:42 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] convergence NOT achieved using DFT+U

Dear Members,

I have been working with LiCoO2 and CoO2, performing DFT calculation to 
determine  the intercalation potential. However,  when it comes to CoO2 after 
adding  the Hubbard correction (DFT+U) convergences cannot  be reached. I have 
just added two lines to the original input file: lda_plus_u = .true. and 
Hubbard_U(1) = 3.4 (this value I took from a paper: Aykol, M., Kim, S., & 
Wolverton, C. (2015). Van der Waals interactions in layered lithium cobalt 
oxides. The Journal of Physical Chemistry C, 119(33), 19053-19058.). I have 
performed all the calculations using QE v.6.7MaX.

Kindly have a look at the input file and suggest why its so hard to converge 
this relatively simple system after adding the U correction

&CONTROL
  calculation = 'scf'
  outdir='tmp',
  prefix = 'CoO_U'
  pseudo_dir = '.',
  tprnfor = .true.
  verbosity = 'high'
/
&SYSTEM
  ecutrho = 800
  ecutwfc = 70
  ibrav = 0
  nat = 3
  ntyp = 2
  occupations='smearing', smearing='gauss', degauss=0.015,
  nspin=2
  starting_magnetization(1) = 0.1
  lda_plus_u = .true.,
  Hubbard_U(1) = 3.4
  vdw_corr='grimme-d3'

/
&ELECTRONS
/
ATOMIC_SPECIES
Co  58.933194 co_pbe_v1.2.uspp.F.UPF
O   15.999o_pbe_v1.2.uspp.F.UPF
CELL_PARAMETERS angstrom
  2.8413505554   0.00   0.00
  1.4206751885   2.4606823642   0.00
  1.4206754552   0.8202267469   4.7143528794
ATOMIC_POSITIONS crystal
Co   0.00   0.00   0.00
O0.7396634820   0.7396634820   0.7810095550
O0.2603365180   0.2603365180   0.2189904750
K_POINTS automatic
6 6 6 0 0 0

I had already tried to change the conv_thr, diagonalization, etc.  as it is 
show below

  conv_thr=  1e-5
   diagonalization =  'cg'
   mixing_beta =  0.3
   mixing_mode =  'local-TF'

But noting seems to work. I believe that the problem could be related to the 
magnetization (hing and low spin state). Maybe to force the system to low spin 
state but I not sure how to do that or if the problem is connected with that. 
Additionally, I use gbrv pseudopotential for these calculation.


Best regards

William Pancho

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Re: [QE-users] RE : Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)

[Iurii TIMROV via users]

Dear Iman,


> In my output in hp.x  i have just this atoms liste  will be perturbed :


Ok, I saw this in your files. Set find_atpert=3 in the HP input file and try 
again (and keep symmetries disabled).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: 81Y3 
Sent: Monday, February 7, 2022 3:26:39 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: RE : [QE-users] Reconstruction problem in hp.x :Error in routine 
reconstruct_full_chi (1)


Dear Iurii

 In my output in hp.x  i have just this atoms liste  will be perturbed :

   1  Cu 63.5460   tau( 1) = (  0.25000  1.57296  0.37025  )
3  Cu 63.5460   tau( 3) = (  0.75000  0.72546  0.36379  )
4  Cu 63.5460   tau( 4) = ( -0.01596  1.15653  0.36058  )
8  Cu 63.5460   tau( 8) = (  0.75000  1.59149  0.36391  )
9  Cu 63.5460   tau( 9) = (  0.01245  1.45144  0.81780  )
   11  Cu 63.5460   tau(11) = (  0.25000  1.01534  0.81132  )
   14  Cu 63.5460   tau(14) = (  0.75000  0.13515  0.82659  )
   17  Cu 63.5460   tau(17) = (  0.01843  1.16650  1.20374  )
   19  Cu 63.5460   tau(19) = (  0.25000  1.60509  1.28231  )
   21  Cu 63.5460   tau(21) = (  0.75000  1.55084  1.20014  )
   25  Cu 63.5460   tau(25) = (  0.25000  1.03176  1.69115  )
   26  Cu 63.5460   tau(26) = (  0.51216  0.56941  1.69925  )
   31  Cu 63.5460   tau(31) = (  0.75000  0.99663  1.52876  )
   33  Fe155.8470   tau(33) = (  0.75000  0.14394  1.96885  )

In my HP file out i find almost atoms are perturbed except atoms : « 34 32 30 
29 27 24 23 22 20 15 13 12 10 7 2 >> these atoms which is gives the 
reconstruction problem and I didn’t find their chi.dat in the HP file out


cordially

Envoyé à partir de Courrier<https://go.microsoft.com/fwlink/?LinkId=550986> 
pour Windows

De : Iurii TIMROV via users<mailto:users@lists.quantum-espresso.org>
Envoyé le :vendredi 4 février 2022 15:20
À : Quantum ESPRESSO users Forum<mailto:users@lists.quantum-espresso.org>; 
vh261...@dal.ca<mailto:vh261...@dal.ca>
Objet :Re: [QE-users] Reconstruction problem in hp.x :Error in routine 
reconstruct_full_chi (1)


Dear Bezzaoui Iman,



Try to use the HP code with the input parameter find_atpert=3 (keep 
nosym=.true. and noinv=.true. in the pw.x input).  This should perturb all 
atoms. Note that you already have the response from perturbing 13 out of 34 
atoms, so keep it (the files are in the temporary directory). Then you can 
perturb the remaining atoms using perturb_only_atom (see 
HP/examples/example06). This way is computationally expensive.



You can try another option. Enable symmetries (nosym=.false. and 
noinv=.false.), optimize better the structure, and using find_atpert=1 try 
again. Use QE7.0. If the problem is still there, you can adjust the new 
parameter dist_thr in the HP input.



HTH



Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Bezzaoui 
Iman 
Sent: Friday, February 4, 2022 1:20:19 PM
To: Quantum ESPRESSO users Forum; vh261...@dal.ca
Subject: [QE-users] Reconstruction problem in hp.x :Error in routine 
reconstruct_full_chi (1)

 Dear Iurii, Vahid
I'm using QE 6.6 version. here are the files input and output
[https://drive-thirdparty.googleusercontent.com/16/type/application/octet-stream]
 
hp.in<https://drive.google.com/file/d/1y7Jir8cxF5M50FmYVmBOIp4BIZjHei2b/view?usp=drive_web>

[https://drive-thirdparty.googleusercontent.com/16/type/application/octet-stream]
 
scf.out<https://drive.google.com/file/d/1oVFiHP9SbslRqwl9UDsBWPHa4-APx5o5/view?usp=drive_web>

[https://drive-thirdparty.googleusercontent.com/16/type/application/octet-stream]
 
scf.in<https://drive.google.com/file/d/1_R4mMWCUQzBwsWHe81ZlenMYPpekGJuc/view?usp=drive_web>

[https://drive-thirdparty.googleusercontent.com/16/type/application/octet-stream]
 
hp_pw.out<https://drive.google.com/file/d/1qDFUy65bDilULX1Y88Es_zN5ybM4cNU7/view?usp=drive_web>

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