[Pw_forum] SCF Convergence Criteria

HiI have set "Conv_Thr" to 1.0D-5 in my calculation. As you see follow, the estimated scf change is less than 10^(-5) but it has not been converged!!! Is there any criteria for SCF convergence in the code which has not been documented in the manual? ==total cpu time spent up to now is

[Pw_forum] SCF Convergence Criteria

HiI have set "Conv_Thr" to 1.0D-5 in my calculation. As you see follow, the estimated scf change is less than 10^(-5) but it has not been converged!!! Is there any criteria for SCF convergence in the code which has not been documented in the manual? ==total cpu time spent up to now is

[Pw_forum] Pseudopotential for indium

Dear all, We are working on some In-containing semiconductors M(1-x)In(x)L. M is supposed to be a smaller atom than In. We are facing the problem that when we vary x from 0 to 1 the cell parameters is decreasing instead of increasing. Although this may happen, it should not be the case here

[Pw_forum] SCF Convergence Criteria

HiI have set "Conv_Thr" to 1.0D-5 in my calculation. As you see follow, the estimated scf change is less than 10^(-5) but it has not been converged!!! Is there any criteria for SCF convergence in the code which has not been documented in the manual? ==total cpu time spent up to now is

Re: [Pw_forum] Pw_forum Digest, Vol 125, Issue 4

Thank you Dr. Mitsuaki Kawamura, For your precious advice and time. Kind Regards Yuhit Gupta Research Scholar S.L.I.E.T LONGOWAL INDIA On 04-Dec-2017 10:35 PM, wrote: > Send Pw_forum mailing list submissions to > pw_forum@pwscf.org > > To subscribe or

Re: [Pw_forum] Pseudopotential for indium

Hello, can you try with a much higher cutoff (100 Ry or more) and see if the lattice parameter improves? I've noticed that sometimes pslibrary pseudos are much a harder than they look, especially when converging stress Cheers -- Lorenzo Paulatto Written on a virtual keyboard with real fingers

Re: [Pw_forum] SCF Convergence Criteria

Are you doing a relax calculation? If yes, check the upscale parameter in the doc -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On Dec 6, 2017 18:28, "David Foster" wrote: Hi I have set "Conv_Thr" to 1.0D-5 in my calculation. As you see follow,

Re: [Pw_forum] SCF Convergence Criteria

Hi Lorenzo,Yes, I am doing relaxation. Thank you. My system has f-electron, and is very hard to be converged. So, I think I should change upscale to 1. Thank you again.  Regards David On Wednesday, December 6, 2017, 9:27:09 PM GMT+3:30, Lorenzo Paulatto wrote:

[Pw_forum] Run head.x on multiple nodes

Hi, I'm trying to run a job with module head.x. on 16 cores in two different nodes (8+8 core). The job crash specifing that it's not possible read a tmp file. My scratch dir is /tmp/tmq_qe on every node. Regards Alberto ___ Pw_forum mailing list

[Pw_forum] Guidance regarding calculation of fephdos of bcc iron ferrite

Respected Experts, I wish to calculate the Vibrational free energy of bcc iron ferrite using the fqha.x command. For that I want to calculate fephdos. I started modifying the qe-6.2-examples/PHonon/examples/example02. The examples was for AlAs. I modified it as far as I could. I got the

[Pw_forum] pbcpy - a Python alternative to pp.x plot

Dear QE users and developers, I would like to introduce a small python utility that could be of interest to some of you. To simplify some of my tasks, I have created pbcpy, a small python package to deal with periodic systems and grids. Among other things, pbcpy can: - read Quantum Espresso

[Pw_forum] Guidance regarding calculation of fephdos of bcc iron ferrite

Respected Experts, I wish to calculate the Vibrational free energy of bcc iron ferrite using the fqha.x command. For that I want to calculate fephdos. I started modifying the qe-6.2-examples/PHonon/examples/example02. The examples was for AlAs. I modified it as far as I could. I got the

Re: [Pw_forum] Guidance regarding calculation of fephdos of bcc iron ferrite

Dear Experts, Please ignore my last e-mail (see attached below). I found out an error. In the command fildyn = 'fe.dyn', at # phonon calculation on a (444) uniform grid of q-points I gave it wrongly as 'fe.dyn, I corrected it and the program is running now doing the phonon calculation, Sorry

Re: [Pw_forum] Pseudopotential for indium

Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry and Ecutrho=1200 Ry. I get a slightly better result (but c is still very bad): 3.2168 x 3.2168 x 5.3095 as compared with: exp.: 3.2449 x 3.2449 x 4.9420 angström previous calc.: 3.2715 x 3.2715 x 5.4541 angström Best, Pascal

Re: [Pw_forum] Pseudopotential for indium

The amazing thing is that I get more or less the same result with HGH NC pseudopotential of QE website library with Ecut=150 Ry and Ecutrho=600 Ry: 3.2213 x 3.2213 x 5.3194 Best, Pascal Boulet — Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY Aix-Marseille University - ST JEROME

Re: [Pw_forum] Pseudopotential for indium

Dear Boulet, I think I found where the error is. You are using the atomic number of In instead of its atomic mass. Regards Saif Department of physics, UFJF, Brazil On Wed, Dec 6, 2017 at 6:45 PM, Pascal Boulet wrote: > Thanks Lorenzo for the suggestion. I have

Re: [Pw_forum] Pseudopotential for indium

You mean: the value 49.0 here? ATOMIC_SPECIES In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF Iit is used only by molecular dynamics, not by structural optimization. I don't remember In to be an especially nasty element, at least for simple III-V compounds like InAs. I would examine the effect of a denser

Re: [Pw_forum] Pseudopotential for indium

Maybe it is not a good transferable one for your system. M. Payami Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry and Ecutrho=1200 Ry. I get a slightly better result (but c is still very bad): 3.2168 x 3.2168 x 5.3095 as compared with: exp.: 3.2449 x 3.2449 x 4.9420 angström

Re: [Pw_forum] Pseudopotential for indium

Dear Pascal, the comparison with all-electron calculations looks good to me - see here for tests and for the other pseudos: http://materialscloud.org/sssp/results/In_conv_patt.png Comparing with expts is more delicate - c/a with PBE is quite a bit off e.g. in ferroelectric perovskites. Re

Re: [Pw_forum] Pseudopotential for indium

Yes, I think 114.818d0 should be used instead of 49.0. I'm pretty much sure that this may be the reason (or one of the reasons). Once, I used the atomic mass of B for Be and I faced this kind of weird situation. Anyway, I'm running the same geometry with 8x8x6 kpoints. Thanks On Wed, Dec 6,

Re: [Pw_forum] Pseudopotential for indium

On Wed, Dec 6, 2017 at 11:28 PM, Saif Ullah wrote: Yes, I think 114.818d0 should be used instead of 49.0. I'm pretty much sure > that this may be the reason (or one of the reasons) > I am pretty much sure of the opposite > Once, I used the atomic mass of B for Be and I

[Pw_forum] Computational Speed for pw.x

Dear Friends,​I am trying to vc-relax a 40 atom supercell using a 40 processor/256GB RAM (Dell 7910) computer equipped with open-mpi. Following is the command I used to run the QE​mpirun pw.x -np 40 XXX.in XXX.out​​I noticed that the processing speed is slightly better than single processor,