date:20200205

[QE-users] Does anyone know how to calculate the DOS projected onto a spherical region from the center of an atom, and the DOS projected onto a Bader region?

2020-02-05 Thread Marcelo Albuquerque

I saw an interesting figure (Figure 2 of the file at the link below), which
showed both the DOS mentioned in the question above. In fact, they did
those calculations using the based-DFT VASP package.
However, I was wondering if this would be possible using Quantum Espresso.
Does anyone know how to perform such a calculation?
As a matter of fact, I know that the program projwfc.x can calculate local
DOS inside volumes of boxes containing the FFT grid. But how can I define
the spherical radius from a specific atom (for example, for 1 or 2
angstroms radius)?
Yet, in the case of the Bader region, I know how to calculate the Bader
charge and the Bader volume from postprocessing (using pp.x) code, and
using a code from http://theory.cm.utexas.edu/henkelman/code/bader/
.
But I don't know how to perform the DOS projected in those regions. Can
someone help me with this?
I appreciate it in advance.

Link for the file:
https://drive.google.com/file/d/1ddImlngmAdTUN4-oUrPg6h-bQ6n4VUZD/view?usp=sharing

*   Marcelo Albuquerque*

*  Ph.D. Student*

*  Instituto de Física*

*Universidade Federal Fluminense (UFF)*
*   Niteroi/RJ - Brazil*
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[QE-users] bands.x and plotbands.x

2020-02-05 Thread cloun


Greetings to Quantum ESPRESSO professionals,

I am interested in output of plotbands.x command in the case of 
lsym=.true. while bands.x is executed. It is told in some tutorials that


`if symmetry analysis was performed in the previous step [bands.x], the 
output is written toseveral plottable files prefixbands.plot.N.M, whereN 
labels the high-symmetry lines, M labels irreducible representations'.


Could you please explain as precisely as possible what does it actually 
mean? I know some band theory elements, but not those concerning group 
representations and such, so I will be glad to be pointed at a good text 
maybe, after reading which I can deduce the answer myself.


Thanks in advance.

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Re: [QE-users] Disable final scf cycle in vc-relax

2020-02-05 Thread Lorenzo Paulatto


Dear all,
thank you for your replies. The fix suggested by Paolo works fine for me.
I am performing DFT+U calculations and the best way for me to converge 
them is to restart a partly converged scf calculation. However, the 
final scf run of the vc-relax calculation cannot be run in this way, 
thus does not converge at all... If you have more elegant ideas for that 
problem, I am glad to hear them.


I think if you manually set nr1, nr2 and nr3 (and nr1s, nr2s, nr3s if 
using ecutrho) you *may* be able to do an nscf calculation at the end 
even after using the Paolo's trick. The cutoff at which this calculation 
will be run is different than the initial one.


hth



Best regards,
Malte Sachs

Am 05.02.20 um 17:28 schrieb Bidault, Xavier:
My guess is that the cutoff is too short. If the volume has changed a 
lot after the relaxation, the initial number of planewaves no more 
fits that volume. I think the final scf cycle is meant to assess this, 
in order to check if the cutoff (and the planewaves number related to 
this volume) if still valid and relevant.


Xavier Bidault


*From:* users  on behalf of 
Paolo Giannozzi 

*Sent:* Wednesday, February 5, 2020 10:22 AM
*To:* Quantum ESPRESSO users Forum 
*Subject:* Re: [QE-users] Disable final scf cycle in vc-relax
There is no way to disable the last scf step from input. You may 
easily do that by modifying PW/src/move_ions.f90: change lines 153 and 
160 to

                 ions_status = 0
and the code will not execute the last step (neither the one with 
nonzero magnetization nor the one with the final cell).
Note however that you cannot run a non-scf calculation starting from 
the data of the variable-cell optimization and that convergence 
trouble in the last step won't go away in a new calculation.


Paolo



On Wed, Feb 5, 2020 at 3:56 PM Malte Sachs 
> wrote:


Dear all,

I often have scf-convergence problems at the final scf cycle of a
vc-relax calculation. Is there an easy way to disable this step of
the
calculation (e.g. a hidden keyword) to save some computer time?

Thank you and best regards,

Malte Sachs

-- 
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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--
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


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--
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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--
Lorenzo Paulatto - Paris
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Re: [QE-users] Disable final scf cycle in vc-relax

2020-02-05 Thread Malte Sachs


Dear all,
thank you for your replies. The fix suggested by Paolo works fine for me.
I am performing DFT+U calculations and the best way for me to converge 
them is to restart a partly converged scf calculation. However, the 
final scf run of the vc-relax calculation cannot be run in this way, 
thus does not converge at all... If you have more elegant ideas for that 
problem, I am glad to hear them.


Best regards,
Malte Sachs

Am 05.02.20 um 17:28 schrieb Bidault, Xavier:
My guess is that the cutoff is too short. If the volume has changed a 
lot after the relaxation, the initial number of planewaves no more 
fits that volume. I think the final scf cycle is meant to assess this, 
in order to check if the cutoff (and the planewaves number related to 
this volume) if still valid and relevant.


Xavier Bidault


*From:* users  on behalf of 
Paolo Giannozzi 

*Sent:* Wednesday, February 5, 2020 10:22 AM
*To:* Quantum ESPRESSO users Forum 
*Subject:* Re: [QE-users] Disable final scf cycle in vc-relax
There is no way to disable the last scf step from input. You may 
easily do that by modifying PW/src/move_ions.f90: change lines 153 and 
160 to

                 ions_status = 0
and the code will not execute the last step (neither the one with 
nonzero magnetization nor the one with the final cell).
Note however that you cannot run a non-scf calculation starting from 
the data of the variable-cell optimization and that convergence 
trouble in the last step won't go away in a new calculation.


Paolo



On Wed, Feb 5, 2020 at 3:56 PM Malte Sachs 
> wrote:


Dear all,

I often have scf-convergence problems at the final scf cycle of a
vc-relax calculation. Is there an easy way to disable this step of
the
calculation (e.g. a hidden keyword) to save some computer time?

Thank you and best regards,

Malte Sachs

-- 
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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(www.max-centre.eu/quantum-espresso
)
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--
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


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--
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] Disable final scf cycle in vc-relax

2020-02-05 Thread Bidault, Xavier

My guess is that the cutoff is too short. If the volume has changed a lot after 
the relaxation, the initial number of planewaves no more fits that volume. I 
think the final scf cycle is meant to assess this, in order to check if the 
cutoff (and the planewaves number related to this volume) if still valid and 
relevant.

Xavier Bidault


From: users  on behalf of Paolo 
Giannozzi 
Sent: Wednesday, February 5, 2020 10:22 AM
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] Disable final scf cycle in vc-relax

There is no way to disable the last scf step from input. You may easily do that 
by modifying PW/src/move_ions.f90: change lines 153 and 160 to
 ions_status = 0
and the code will not execute the last step (neither the one with nonzero 
magnetization nor the one with the final cell).
Note however that you cannot run a non-scf calculation starting from the data 
of the variable-cell optimization and that convergence trouble in the last step 
won't go away in a new calculation.

Paolo



On Wed, Feb 5, 2020 at 3:56 PM Malte Sachs 
mailto:malte.sa...@chemie.uni-marburg.de>> 
wrote:
Dear all,

I often have scf-convergence problems at the final scf cycle of a
vc-relax calculation. Is there an easy way to disable this step of the
calculation (e.g. a hidden keyword) to save some computer time?

Thank you and best regards,

Malte Sachs

--
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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(www.max-centre.eu/quantum-espresso)
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--
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

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Re: [QE-users] Disable final scf cycle in vc-relax

2020-02-05 Thread Paolo Giannozzi

There is no way to disable the last scf step from input. You may easily do
that by modifying PW/src/move_ions.f90: change lines 153 and 160 to
 ions_status = 0
and the code will not execute the last step (neither the one with nonzero
magnetization nor the one with the final cell).
Note however that you cannot run a non-scf calculation starting from the
data of the variable-cell optimization and that convergence trouble in the
last step won't go away in a new calculation.

Paolo



On Wed, Feb 5, 2020 at 3:56 PM Malte Sachs <
malte.sa...@chemie.uni-marburg.de> wrote:

> Dear all,
>
> I often have scf-convergence problems at the final scf cycle of a
> vc-relax calculation. Is there an easy way to disable this step of the
> calculation (e.g. a hidden keyword) to save some computer time?
>
> Thank you and best regards,
>
> Malte Sachs
>
> --
> 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/
>
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> 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
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Re: [QE-users] [PROVENANCE INTERNET] Issue with Fermi energies during a nscf calculation withSOC

2020-02-05 Thread LE-LAURENT Ludovic

Dear users,

I found the origin of the problem. I am doing my calculation on a cluster that 
has a time limit of 20 hours, but my nscf calculations exceed this time. Since 
I have 49 K points, I have to use the restart option in the parameter 
restart_mode, to compute the last K points not computed during the first 20 
hours. However, if I choose a smaller number of K points, for which 
calculations finish in less than 20 hours, I don't have any problem of 
different Fermi energies between both orientations. But, if I stop my 
calculation with the parameter max_seconds and restart it, then the same 
problem happens.

Ludovic Le Laurent
CEA Saclay, IRAMIS, SPEC bat.771
91191, Gif-Sur-Yvette Ceadex, France

De : users [users-boun...@lists.quantum-espresso.org] de la part de LE-LAURENT 
Ludovic
Envoyé : mardi 28 janvier 2020 10:46
À : Quantum ESPRESSO users Forum ‎[users@lists.quantum-espresso.org]‎
Objet : [PROVENANCE INTERNET] [QE-users] Issue with Fermi energies during a 
nscf calculation withSOC

Dear users,

I'm trying to compute the magnetocrystalline anisotropy of C60 on Co with QE 
6.3, but I have some troubles doing this. Indeed after an scf magnetic 
calculation without SOC of this system (with no problem), I use the force 
theorem to make the nscf calculation with SOC under two magnetizations : 
in-plane and out-of-plane. This method works well for the others systems I 
studied. But in this case, I obtain really different Fermi energies for each 
magnetization : 3.84eV and 3.63 eV. The DOS are moreorless the same, except one 
is translated from the other by 0.2 eV. I've tried a lot of different 
parameters, playing on the smearing, diagonalization threshold, ... Nothing 
works. Any idea ?

Thank you,
Best regards,
Ludovic Le Laurent.

PS : Here is the input for one nscf calculation (the other one has just the 
parameter angle1(1)=90)

&control
calculation='nscf'
restart_mode='from_scratch'
pseudo_dir='/home/llelaur/QE/pseudo/'
outdir='/home/llelaur/QE/tmp/'
prefix='per_coc60'
wf_collect=.true.
/
&system
ibrav=4
celldm(1)=   18.894214739304
celldm(3)=3.0
nat=140
ntyp=2
ecutwfc = 30.0,
ecutrho = 300.0,
occupations='smearing',
smearing='mv',
degauss=0.001
starting_magnetization(1)=1.0,
noncolin = .true.
lspinorb = .true.
angle1(1) = 0,
angle2(1) = 0,
lforcet = .true.
nosym = .true.
/
&electrons
startingpot = 'file'
diago_thr_init = 1.d-12
mixing_mode = 'local-TF'
mixing_beta = 0.4
diagonalization='david'
/
&ions
/
ATOMIC_SPECIES
Co 58.933 CorelUSPBE.RRKJ3.UPF
C 12.01 C.rel-pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS {angstrom}
Co   0.0   0.0   2.019286000
Co   2.499595400   0.0   2.019286000
Co   4.999191900   0.0   2.019286000
Co   7.498787300   0.0   2.019286000
Co  -1.249798200   2.164713500   2.019286000
Co   1.249798200   2.164713500   2.019286000
Co   3.749393700   2.164713500   2.019286000
Co   6.248990100   2.164713500   2.019286000
Co  -2.499595400   4.329427000   2.019286000
Co   0.0   4.329427000   2.019286000
Co   2.499595400   4.329427000   2.019286000
Co   4.999191900   4.329427000   2.019286000
Co  -3.749393700   6.494140500   2.019286000
Co  -1.249798200   6.494140500   2.019286000
Co   1.249798200   6.494140500   2.019286000
Co   3.749393700   6.494140500   2.019286000
Co   1.249798200   0.721571500   4.038572000
Co   3.749393700   0.721571500   4.038572000
Co   6.248990100   0.721571500   4.038572000
Co   8.748585500   0.721571500   4.038572000
Co   0.0   2.886285000   4.038572000
Co   2.499595400   2.886285000   4.038572000
Co   4.999191900   2.886285000   4.038572000
Co   7.498787300   2.886285000   4.038572000
Co  -1.249798200   5.050998500   4.038572000
Co   1.249798200   5.050998500   4.038572000
Co   3.749393700   5.050998500   4.038572000
Co   6.248990100   5.050998500   4.038572000
Co  -2.499595400   7.215712000   4.038572000
Co   0.0   7.215712000   4.038572000
Co   2.499595400   7.215712000   4.038572000
Co   4.999191900   7.215712000   4.038572000
Co   0.0   0.0   6.057859000
Co   2.499595400   0.0   6.057859000
Co   4.999191900   0.0   6.057859000
Co   7.498787300   0.0   6.057859000
Co  -1.249798200   2.164713500   6.057859000
Co   1.249798200   2.164713500   6.057859000
Co   3.749393700   2.164713500   6.057859000
Co   6.248990100   2.164713500   6.057859000
Co  -2.499595400   4.329427000   6.057859000
Co   0.0   4.329427000   6.057859000
Co   2.499595400   4.329427000   6.057859000
Co   4.999191900   4.329427000   6.057859000
Co  -3.749393700   6.494140500   6.057859000
Co  -1.249798200   6.494140500   6.057859000
Co   1.249798200   6.494140500   6.057859000
Co   3.749393700   6.494140500   6.057859000
Co   1.245323480   0.660105860   8.

[QE-users] Disable final scf cycle in vc-relax

2020-02-05 Thread Malte Sachs


Dear all,

I often have scf-convergence problems at the final scf cycle of a 
vc-relax calculation. Is there an easy way to disable this step of the 
calculation (e.g. a hidden keyword) to save some computer time?


Thank you and best regards,

Malte Sachs

--
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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[QE-users] Does anyone know how to calculate the DOS projected onto a spherical region from the center of an atom, and the DOS projected onto a Bader region?

[QE-users] bands.x and plotbands.x

Re: [QE-users] Disable final scf cycle in vc-relax

Re: [QE-users] Disable final scf cycle in vc-relax

Re: [QE-users] Disable final scf cycle in vc-relax

Re: [QE-users] Disable final scf cycle in vc-relax

Re: [QE-users] [PROVENANCE INTERNET] Issue with Fermi energies during a nscf calculation withSOC

[QE-users] Disable final scf cycle in vc-relax

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