Re: [QE-users] open_grid for epsilon.x

[Lorenzo Paulatto]

Hello Aleksandra,

if you do NOT use k-points parallelization (i.e. -k 1) simulating with 
more k-points for a standard local functional will take longer, but 
won't require more resources.


Furthermore, open_grid.x is really only convenient on top of a hybrid 
functional calculation (pbe0, hse) calculation, which are much more 
expensive and where the cost of adding more k-points increases 
quadratically.


Finally, I think epsilon.x is in general a bit more expensive than pw.x, 
and less well parallelized. If you cannot run the latter with the full 
k-points grid, you probably won't be able to run the former either.


hth


On 29/10/2022 09:33, Aleksandra Oranskaia wrote:

Dear users and developers,

Did anybody succeed with the oped_grid.x code for LDA/GGA/vdw functionals?

I want to use epsilon.x for a big system (for which I do not have 
enough computational resources to switch-off the symmetry for k-grid 
in scf calculation), I am trying open_grid.x and the code does not 
seem to work.


Thank you.
--
Best wishes,
Al., phd candidate in chemical sciences
'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)
https://cpms.kaust.edu.sa/


This message and its contents, including attachments are intended 
solely for the original recipient. If you are not the intended 
recipient or have received this message in error, please notify me 
immediately and delete this message from your computer system. Any 
unauthorized use or distribution is prohibited. Please consider the 
environment before printing this 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 listus...@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

--
Dr. Lorenzo Paulatto
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___
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] Pseudopotentials for magnetized computations

[MARRAZZO ANTIMO]

Dear Miles,

Perhaps you could start by giving a look at the extensive tests (equation of 
states, phonons, cohesive energy, pressure, electronic bands) that we performed 
when we built the SSSP library and protocol 
https://www.materialscloud.org/discover/sssp/table/efficiency. In particular, 
according to our SSSP protocol, the GBRV v1.2 and v1.4 libraries indeed seem to 
be the best pseudopotentials for Ni 
https://www.materialscloud.org/discover/sssp/plot/efficiency/Ni , among the 
libraries we tested at least, especially in terms of how the equation of state 
matches all-electron reference data (the “delta” factor”).

All the libraries tested in the SSSP are scalar relativistic, but several of 
those and other libraries have also a fully relativistic version, including the 
pslibrary (PAW/US https://dalcorso.github.io/pslibrary/), the SG15 (norm 
conserving, http://www.quantum-simulation.org/potentials/sg15_oncv/) and the 
PseudoDojo (norm conserving, http://www.pseudo-dojo.org).

HTH.

Antimo


Antimo Marrazzo
Physics Department
University of Trieste
Strada costiera 11
34151 Trieste (Italy)

Il giorno 1 nov 2022, alle ore 05:55, Johnson, Miles R. 
mailto:mjohn...@caltech.edu>> ha scritto:

Hi all,

I'm doing various computations for NiPS3, which is antiferromagnetic so the 
bulk of my computations are spin polarized. I was reading through the paper on 
GBRV pseudopotentials by David Vanderbilt's group, and they "recommend 
significant testing before using any pseudopotential in detailed magnetic 
calculations" while noting that their pseudopotentials did not perform super 
well for NiO at least partially due to complications with computing the 
magnetic properties of Ni. They also say the pseudopotentials were made without 
spin-orbit interactions, which I think may be important in my case (one paper 
suggests it as a cause for magnetic anisotropy).

Does anyone have suggestions for how to choose and test pseudopotentials when 
trying to do detailed magnetic computations? I would think a fully relativistic 
potential is best, but at first glance looking at the qe webpage 
(https://www.quantum-espresso.org/other-resources/), Don Hamann's code seems to 
be the only choice for those. Could other pseudopotentials potentially be 
better for my spin-polarized computations? How do I test their viability?

Any advice is welcome.

Thanks!
-Miles

---
Miles Johnson
Applied Physics PhD candidate
California Institute of Technology
___
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] Pseudopotentials for magnetized computations

[MARRAZZO ANTIMO]

Dear Miles,

Perhaps you could start by giving a look at the extensive tests (equation of 
states, phonons, cohesive energy, pressure, electronic bands) that we performed 
when we built the SSSP library and protocol 
https://www.materialscloud.org/discover/sssp/table/efficiency. In particular, 
according to our SSSP protocol, the GBRV v1.2 and v1.4 libraries indeed seem to 
be the best pseudopotentials for Ni 
https://www.materialscloud.org/discover/sssp/plot/efficiency/Ni , among the 
libraries we tested at least, especially in terms of how the equation of state 
matches all-electron reference data (the “delta” factor”).

All the libraries tested in the SSSP are scalar relativistic, but several of 
those and other libraries have also a fully relativistic version, including the 
pslibrary (PAW/US https://dalcorso.github.io/pslibrary/), the SG15 (norm 
conserving, http://www.quantum-simulation.org/potentials/sg15_oncv/) and the 
PseudoDojo (norm conserving, http://www.pseudo-dojo.org).

HTH.

Antimo



Il giorno 1 nov 2022, alle ore 05:55, Johnson, Miles R. 
mailto:mjohn...@caltech.edu>> ha scritto:

Hi all,

I'm doing various computations for NiPS3, which is antiferromagnetic so the 
bulk of my computations are spin polarized. I was reading through the paper on 
GBRV pseudopotentials by David Vanderbilt's group, and they "recommend 
significant testing before using any pseudopotential in detailed magnetic 
calculations" while noting that their pseudopotentials did not perform super 
well for NiO at least partially due to complications with computing the 
magnetic properties of Ni. They also say the pseudopotentials were made without 
spin-orbit interactions, which I think may be important in my case (one paper 
suggests it as a cause for magnetic anisotropy).

Does anyone have suggestions for how to choose and test pseudopotentials when 
trying to do detailed magnetic computations? I would think a fully relativistic 
potential is best, but at first glance looking at the qe webpage 
(https://www.quantum-espresso.org/other-resources/), Don Hamann's code seems to 
be the only choice for those. Could other pseudopotentials potentially be 
better for my spin-polarized computations? How do I test their viability?

Any advice is welcome.

Thanks!
-Miles

---
Miles Johnson
Applied Physics PhD candidate
California Institute of Technology
___
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

[QE-users] error compiling QE: gen_us_dj_gpu.f90, "Cannot open module file 'device_fbuff_m.mod' "

[dlduran]

Dear Quantum Espresso users,
 I'm trying to install QE, but I have the following error message  
when I do "make all" (the compilation stops there):



gen_us_dj_gpu.f90:25:7:
   25 |   USE device_fbuff_m,   ONLY: dev_buf
  |   1
Fatal Error: Cannot open module file ?device_fbuff_m.mod? for reading  
at (1): No existe el archivo o el directorio

compilation terminated.
make[1]: *** [../make.inc:16: gen_us_dj_gpu.o] Error 1
make[1]: se sale del directorio  
'/media/Datos/QUANTUM_ESPRESSO_7.1/qe-7.1/upflib'

make: *** [Makefile:212: libupf] Error 1

 I think it is a problem of paths, but it is difficult for me to fix it.
 Can anyone tell me how to fix it?
 Maybe this problem is already fixed. If so, could someone give me the link?
 Thank you very much, David.



--
David López Durán
Department of Physics
University of Córdoba, Spain
Phone: +34 957 21 20 32
https://es.linkedin.com/in/davidlopezduran

___
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