Re: [QE-users] scf convergency depends on the number of mpi processes !!!

[Mahmoud Payami Shabestari via users]

Dear Paolo,

Hi.



>I would rather try to figure out which
>specific routines give different results if compiled with no optimization



It is great ! I am eager to hear your advice.



Thank you,

Best regards,

Mahmoud



From: Paolo Giannozzi 
To: Quantum ESPRESSO users Forum 
Cc: Mahmoud Payami Shabestari 
Date: Tue, 29 Nov 2022 07:43:41 +0100
Subject: Re: [QE-users] scf convergency depends on the number of mpi 
processes !!!


On 29/11/2022 06:01, Mahmoud Payami Shabestari wrote:

> Could you please give me an advice on how can I compile PWscf with any
> desired higher precisions than the default?

I don't think you can do that by just changing some compiler options:
the code is too large, there will be some instruction or library call or
whatever that does not work for extended precision. Even if you succeed,
the code will become too slow. I would rather try to figure out which
specific routines give different results if compiled with no optimization

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] SIGSEGV with 7.1 but not 7.0

[Paolo Giannozzi]

Of course it works with a "generic" pseudopotential. Please provide your 
pseudopotential file


Paolo

On 28/11/2022 22:33, Johnson, Miles R. wrote:

Hello all,

I'm trying to perform a simple graphene computation with the following 
input I got from here: 
https://lists.quantum-espresso.org/pipermail/users/2010-May/016890.html 
. It works fine with qe-7.0, but consistently gives a SIGSEGV error with qe-7.1. Has some syntax changed in the new version or is this just a bug?


&CONTROL
    calculation = 'scf'
    restart_mode='from_scratch'
    prefix='graphene'
    pseudo_dir='/home/milesj/qe-7.0_cp/pseudo/'
    outdir='/home/milesj/nonmag/tmp/'
/
&SYSTEM
    ibrav=4
    celldm(1)=4.6595
    celldm(3)=4.0571
    nat=2
    ntyp=1
    ecutwfc=40.0
    ecutrho=200.0
    occupations='smearing'
    smearing='gaussian'
    nbnd = 8
    degauss=0.02
/
&ELECTRONS
    conv_thr =  1.0e-8
/
ATOMIC_SPECIES
    C    12.011    C_FR_stringent_sol.upf


ATOMIC_POSITIONS (angstrom)
    C        0.0   0.0   0.0
    C        1.232850116   0.706423116   0.0


K_POINTS {automatic}
    16 16 1 0 0 0



Thanks,
Miles

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--
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] scf convergency depends on the number of mpi processes !!!

[Paolo Giannozzi]

On 29/11/2022 06:01, Mahmoud Payami Shabestari wrote:

Could you please give me an advice on how can I compile PWscf with any 
desired higher precisions than the default?


I don't think you can do that by just changing some compiler options: 
the code is too large, there will be some instruction or library call or 
whatever that does not work for extended precision. Even if you succeed, 
the code will become too slow. I would rather try to figure out which 
specific routines give different results if compiled with no optimization


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] scf convergency depends on the number of mpi processes !!!

[Mahmoud Payami Shabestari via users]

Dear Paolo,

Hi.

Thank you for your comments.

Your comments mean that the "small numerical differences" may cause to 
system converge to different metastable states in DFT+U, as is my case.

To solve this problem, I compiled the QE-7.1 with the following config.:

"./configure FC=ifort F77=ifort MPIF90=mpif90 CC=icc CXX=icpc F90FLAGS=-O0 
FCFLAGS=-O0 FFLAGS=-O0 CFLAGS=-O0"



and the results for "-np 2" and "-np 8" becomes very much similar (slightly 
different), and so maybe acceptable.

However, I also tried compiling using the following command to increase 
precision:

./configure FC=ifort F77=ifort MPIF90=mpif90 CC=icc CXX=icpc F90FLAGS="-O0 
-double-size 128" FCFLAGS="-O0 -double-size 128" FFLAGS="-O0 -double-size 
128" CFLAGS="-O0"



and during "make pw" I get the following error message:



mpif90 -O0 -double-size 128 -fpp -allow nofpp_comments -D__DFTI -D__MPI 
-D__SCALAPACK  -I/home/mahmoud/QE71O0-double_128/external/devxlib/src -I. 
-I/home/mahmoud/QE71O0-double_128/include 
-I/home/mahmoud/QE71O0-double_128/FoX/finclude  
-I/opt/intel/2017.8/compilers_and_libraries_2017.8.262/linux/mkl/include  -c 
cdiaghg.f90
cdiaghg.f90(540): error #6285: There is no matching specific subroutine for 
this generic subroutine call.   [SQR_SETMAT]
 CALL sqr_setmat( 'U', n, ( 0.D0, 0.D0 ), ss, size(ss,1), idesc )
 --^
 cdiaghg.f90(559): error #6285: There is no matching specific subroutine 
for this generic subroutine call.   [SQR_MM_CANNON]
  CALL sqr_mm_cannon( 'N', 'N', n, ( 1.D0, 0.D0 ), ss, nx, hh, nx, ( 
0.D0, 0.D0 ), v, nx, idesc )
  --^
  cdiaghg.f90(567): error #6285: There is no matching specific 
subroutine for this generic subroutine call.   [SQR_MM_CANNON]
   CALL sqr_mm_cannon( 'N', 'C', n, ( 1.D0, 0.D0 ), v, nx, ss, 
nx, ( 0.D0, 0.D0 ), hh, nx, idesc )
   --^
   cdiaghg.f90(572): error #6285: There is no matching specific 
subroutine for this generic subroutine call.   [SQR_SETMAT]
CALL sqr_setmat( 'H', n, ( 0.D0, 0.D0 ), hh, size(hh,1), 
idesc )
--^
cdiaghg.f90(607): error #6285: There is no matching 
specific subroutine for this generic subroutine call.   [SQR_MM_CANNON]
 CALL sqr_mm_cannon( 'C', 'N', n, ( 1.D0, 0.D0 ), 
ss, nx, hh, nx, ( 0.D0, 0.D0 ), v, nx, idesc )
 --^
 cdiaghg.f90(431): warning #6843: A dummy argument 
with an explicit INTENT(OUT) declaration is not given an explicit value.   
[V]
 SUBROUTINE laxlib_pcdiaghg( n, h, s, ldh, e, v, 
idesc )
 -^
 compilation aborted for cdiaghg.f90 (code 1)
 make[1]: *** [cdiaghg.o] Error 1
 make[1]: Leaving directory 
`/home/mahmoud/QE71O0-double_128/LAXlib'



So, I could not succeed here.



Thirdly, from the QE development site at gillab I downloaded the code 
"q-e-mixed_precision" with the hope that maybe it is somehow a cure. It was 
QE-6.5 and developed by Carlo Cavazzoni. The compilation was as usual 
(without using "-O0" flags), and did not find any improvement over the 
default configuration.



Could you please give me an advice on how can I compile PWscf with any 
desired higher precisions than the default?



Thank you so much.

Best regards,

Mahmoud



In systems with a difficult self-consistency, it is possible that the
small numerical differences, coming from execution on different numbers
of processors, are sufficient to drive the system towards
non-convergence, or convergence towards a different final state (DFT+U
seems to be especially unstable in this respect).

If you are using some exotic, little tested feature, it is conceivable
that some overlooked bug in parallelization exists. In this case, the
problem is easily reproducible and clearly bound to a specific feature,
though.

I do not see any other possibility

Paolo

On 28/11/2022 17:05, Mahmoud Payami Shabestari via users wrote:
> Hi All,
> I am experiencing that the success in scf cycle depends on the number of
> processes used in mpirun. That is, for example, for a given scf input
> when I use "mpirun -np *2* pw.x < input.in",
> it gives the converged result in a reasonable number of iteration; but,
> on the other hand, if I instead use "mpirun -np *8* pw.x < input.in",
> the system does not converge numerically.
> First I thought it is somehow a problem of numerical error accumulation.
> So, I used in compilation of QE the FFTW3 as prescribed in the manual.
> And even used "-lfftw3l" (long-double) to cure this problem, but some
> other numerical problems happened in vc-relax job.
> I would appreciate if anybody helps to understand the roots of this
> dependency and how to control it.
> Bests,
> Mahmoud Payami
> NSTRI, AEOI, Tehran, Iran
> Email: mpay...@aeoi.org.ir

[QE-users] SIGSEGV with 7.1 but not 7.0

[Johnson, Miles R.]

Hello all,

I'm trying to perform a simple graphene computation with the following input I 
got from here: 
https://lists.quantum-espresso.org/pipermail/users/2010-May/016890.html. It 
works fine with qe-7.0, but consistently gives a SIGSEGV error with qe-7.1. Has 
some syntax changed in the new version or is this just a bug?

&CONTROL
   calculation = 'scf'
   restart_mode='from_scratch'
   prefix='graphene'
   pseudo_dir='/home/milesj/qe-7.0_cp/pseudo/'
   outdir='/home/milesj/nonmag/tmp/'
/
&SYSTEM
   ibrav=4
   celldm(1)=4.6595
   celldm(3)=4.0571
   nat=2
   ntyp=1
   ecutwfc=40.0
   ecutrho=200.0
   occupations='smearing'
   smearing='gaussian'
   nbnd = 8
   degauss=0.02
/
&ELECTRONS
   conv_thr =  1.0e-8
/
ATOMIC_SPECIES
   C12.011C_FR_stringent_sol.upf


ATOMIC_POSITIONS (angstrom)
   C0.0   0.0   0.0
   C1.232850116   0.706423116   0.0


K_POINTS {automatic}
   16 16 1 0 0 0

[cid:04fd52fe-fc90-4a6c-92b9-b1f46122be23]

Thanks,
Miles
___
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Re: [QE-users] scf convergency depends on the number of mpi processes !!!

[Paolo Giannozzi]

In systems with a difficult self-consistency, it is possible that the 
small numerical differences, coming from execution on different numbers 
of processors, are sufficient to drive the system towards 
non-convergence, or convergence towards a different final state (DFT+U 
seems to be especially unstable in this respect).


If you are using some exotic, little tested feature, it is conceivable 
that some overlooked bug in parallelization exists. In this case, the 
problem is easily reproducible and clearly bound to a specific feature, 
though.


I do not see any other possibility

Paolo

On 28/11/2022 17:05, Mahmoud Payami Shabestari via users wrote:

Hi All,
I am experiencing that the success in scf cycle depends on the number of 
processes used in mpirun. That is, for example, for a given scf input 
when I use "mpirun -np *2* pw.x < input.in",
it gives the converged result in a reasonable number of iteration; but, 
on the other hand, if I instead use "mpirun -np *8* pw.x < input.in", 
the system does not converge numerically.
First I thought it is somehow a problem of numerical error accumulation. 
So, I used in compilation of QE the FFTW3 as prescribed in the manual. 
And even used "-lfftw3l" (long-double) to cure this problem, but some 
other numerical problems happened in vc-relax job.
I would appreciate if anybody helps to understand the roots of this 
dependency and how to control it.

Bests,
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504


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--
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] scf convergency depends on the number of mpi processes !!!

[Mahmoud Payami Shabestari via users]

Dear Takahiro,



Thank you for sharing your experience.

As far as I know, the self-consistent values of total energy and 
magnetization depends on how the spin-up and spin-dn electrons accommodate 
the KS levels. That is, it depends on the value of specified "nbnd". If 
choosing the number of processors affect those values, it may somehow, in a 
mysterious way affects the number of KS states?!.

One practical workaround seems to be:

-For a given scf input, add the number of processors to other parameters 
(such as ecutwfc, ecutrho, k-mesh, smearing (mv, mp, . . .), nbnd and so 
forth. In other words, obtain the parameters for each chosen "np-value" in 
mpirun.

Please correct me if I am too much out.



Bests,

Mahmoud 







Hi Mahmoud,

Could you upload your input that can reproduce the issue? If you are
not able to do so, could you make a smaller input that reproduces your
issue?

Actually, I am curious about it because I had a similar issue[1] and
postponed the research. By looking into the things in common, we may
be able to find the root cause of our trouble.

[1] My question on a similar issue
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42591.html

Sincerely,
Takahiro

---Sender---
Takahiro Chiba
Graduate school of CSE, Hokkaido University, Japan
Group:   https://www.cse.hokudai.ac.jp/en/lab/725/
Mail:  takahiro_ch...@eis.hokudai.ac.jp


On Tue, Nov 29, 2022 at 1:05 AM Mahmoud Payami Shabestari via users
 wrote:
>
> Hi All,
>
> I am experiencing that the success in scf cycle depends on the number of 
processes used in mpirun. That is, for example, for a given scf input when I 
use "mpirun -np 2 pw.x < input.in",
> it gives the converged result in a reasonable number of iteration; but, on 
the other hand, if I instead use "mpirun -np 8 pw.x < input.in", the system 
does not converge numerically.
> First I thought it is somehow a problem of numerical error accumulation. 
So, I used in compilation of QE the FFTW3 as prescribed in the manual. And 
even used "-lfftw3l" (long-double) to cure this problem, but some other 
numerical problems happened in vc-relax job.
>
> I would appreciate if anybody helps to understand the roots of this 
dependency and how to control it.
>
> 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
___
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[QE-users] PAW basis sets for the actinoids

[Malte Sachs]

Dear Quantum Espresso community,

during my PhD I have created a set of scalar- and fully-relativistic PAW 
basis sets for the actinoids from Th to Lr with the ld1.x code. If you 
are interested in these, please visit our group homepage:


https://www.uni-marburg.de/de/fb15/arbeitsgruppen/ag-kraus/forschung/paw_datasets_for_the_actinoids

Best regards,

Malte Sachs

--
Dr. Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/

___
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Re: [QE-users] scf convergency depends on the number of mpi processes !!!

[Takahiro Chiba]

Hi Mahmoud,

Could you upload your input that can reproduce the issue? If you are
not able to do so, could you make a smaller input that reproduces your
issue?

Actually, I am curious about it because I had a similar issue[1] and
postponed the research. By looking into the things in common, we may
be able to find the root cause of our trouble.

[1] My question on a similar issue
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42591.html

Sincerely,
Takahiro

---Sender---
Takahiro Chiba
Graduate school of CSE, Hokkaido University, Japan
Group:   https://www.cse.hokudai.ac.jp/en/lab/725/
Mail:  takahiro_ch...@eis.hokudai.ac.jp


On Tue, Nov 29, 2022 at 1:05 AM Mahmoud Payami Shabestari via users
 wrote:
>
> Hi All,
>
> I am experiencing that the success in scf cycle depends on the number of 
> processes used in mpirun. That is, for example, for a given scf input when I 
> use "mpirun -np 2 pw.x < input.in",
> it gives the converged result in a reasonable number of iteration; but, on 
> the other hand, if I instead use "mpirun -np 8 pw.x < input.in", the system 
> does not converge numerically.
> First I thought it is somehow a problem of numerical error accumulation. So, 
> I used in compilation of QE the FFTW3 as prescribed in the manual. And even 
> used "-lfftw3l" (long-double) to cure this problem, but some other numerical 
> problems happened in vc-relax job.
>
> I would appreciate if anybody helps to understand the roots of this 
> dependency and how to control it.
>
> 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
___
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[QE-users] scf convergency depends on the number of mpi processes !!!

[Mahmoud Payami Shabestari via users]

Hi All,



I am experiencing that the success in scf cycle depends on the number of 
processes used in mpirun. That is, for example, for a given scf input when I 
use "mpirun -np 2 pw.x < input.in",

it gives the converged result in a reasonable number of iteration; but, on 
the other hand, if I instead use "mpirun -np 8 pw.x < input.in", the system 
does not converge numerically.

First I thought it is somehow a problem of numerical error accumulation. So, 
I used in compilation of QE the FFTW3 as prescribed in the manual. And even 
used "-lfftw3l" (long-double) to cure this problem, but some other numerical 
problems happened in vc-relax job.



I would appreciate if anybody helps to understand the roots of this 
dependency and how to control it.



Bests,

Mahmoud Payami

NSTRI, AEOI, Tehran, Iran



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

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Re: [QE-users] Parallelization and Input/Output of wfc in QE

[Paolo Giannozzi]

Actually, all the coefficients of all the wavefunctions AT A GIVEN K 
POINT: there is one wavefunction file per k point.


Paolo

On 11/28/22 14:07, Riccardo Piombo uniroma1 via users wrote:

So in a single file QE stores ALL the coefficients of ALL the wfcs?

Is it correct?


Thanks for your help,

Riccardo Piombo

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--
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [QE-users] Parallelization and Input/Output of wfc in QE

[Riccardo Piombo uniroma1 via users]

So in a single file QE stores ALL the coefficients of ALL the wfcs?

Is it correct?


Thanks for your help,

Riccardo Piombo

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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 the lattice parameter. It remains off with or without U. I can 
see the Hubbard effect

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

[Vivekanand Shukla]

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 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]

Cl

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/

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Re: [QE-users] No IR vibrational peak

[Lorenzo Paulatto]

Dear Janglight,

where did you expect the peak to appear exactly ?  The classification of 
peaks as IR or Raman active is in the output of phonon, which you did 
not post. The program dynmat can also give the cross-section, but you 
need to enable the calculation of dielectric constant and effective charges.


Kind regards

p.s. The square threshold of 1.d-14 is probably not tight enough.

On 28/11/2022 03:37, 홍장희 wrote:


Hi,


I was calculated ice cluster's vibration using ph.x.


but no IR peaks appeared.


I don't know the reason.


here my input & output


Normal modes for Wurtzite

&inputph

tr2_ph=1.0d-14,

prefix='ice_scf',

outdir='./out/'

epsil=.false.,

trans=.true.,

asr=.true.

fildyn='dmat.ice'

/

0.0 0.0 0.0



Thanks


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--
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IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___
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