[QE-users] stress in electric fields
I am wondering the status of including stresses (and forces?) in applied electric fields. I find the following code: ! ! Electric field contribution ! sigmael(:,:)=0.d0 sigmaion(:,:)=0.d0 !the following is for calculating the improper stress tensor ! call stress_bp_efield (sigmael ) ! call stress_ion_efield (sigmaion ) but the commented out routines do not exist. Also, the berrys_phase forces contribution seems to include only the force on the ion core. Any comments on this would be appreciated, especially the name of the person working on this. Sincerely, Ron --- Ronald Cohen Geophysical Laboratory Carnegie Institution 5251 Broad Branch Rd., N.W. Washington, D.C. 20015 rco...@carnegiescience.edu office: 202-478-8937 <(202)%20478-8937> skype: ronaldcohen https://twitter.com/recohen3 https://www.linkedin.com/profile/view?id=163327727 ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[Pw_forum] benchmark results
It is very nice that there are some benchmarks on the QE website, but I am wondering about results for these benchmark. A couple are in the paper Paolo et al. (2009). Journal of Physics: Condensed Matter 21(39): 395502, but only on a couple machines and not even for all the benchmarks included on the website. Where can I find benchmark results for all of these on different machines? It would be good to collect them on the benchmark pages. Thanks, Ron --- Ronald Cohen Geophysical Laboratory Carnegie Institution 5251 Broad Branch Rd., N.W. Washington, D.C. 20015 rco...@carnegiescience.edu office: 202-478-8937 skype: ronaldcohen https://twitter.com/recohen3 https://www.linkedin.com/profile/view?id=163327727 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] pwscf generates duplicate k-points
The attached input gives duplicate k-points: with K_POINTS automatic 2 2 2 0 0 0 number of k points=12 gaussian smearing, width (Ry)= 0.0020 cart. coord. in units 2pi/alat k(1) = ( 0.000 0.000 0.000), wk = 0.125 k(2) = ( 0.000 0.000 -0.4859086), wk = 0.125 k(3) = ( 0.000 -0.500 0.000), wk = 0.250 k(4) = ( 0.000 -0.500 -0.4859086), wk = 0.250 k(5) = ( -0.500 -0.500 0.000), wk = 0.125 k(6) = ( -0.500 -0.500 -0.4859086), wk = 0.125 k(7) = ( 0.000 0.000 0.000), wk = 0.125 k(8) = ( 0.000 0.000 -0.4859086), wk = 0.125 k(9) = ( 0.000 -0.500 0.000), wk = 0.250 k( 10) = ( 0.000 -0.500 -0.4859086), wk = 0.250 k( 11) = ( -0.500 -0.500 0.000), wk = 0.125 k( 12) = ( -0.500 -0.500 -0.4859086), wk = 0.125 with K_POINTS automatic 2 2 2 1 1 1 number of k points= 2 gaussian smearing, width (Ry)= 0.0020 cart. coord. in units 2pi/alat k(1) = ( 0.250 0.250 0.2429543), wk = 1.000 k(2) = ( 0.250 0.250 0.2429543), wk = 1.000 cryst. coord. k(1) = ( 0.250 0.250 0.250), wk = 1.000 k(2) = ( 0.250 0.250 0.250), wk = 1.0 This is very sick! Hard to believe for something so simple. This happens on two different machines and builds and versions. Is there a fix? Thank you! Ronald Cohen --- Ronald Cohen Geophysical Laboratory Carnegie Institution 5251 Broad Branch Rd., N.W. Washington, D.C. 20015 rco...@carnegiescience.edu office: 202-478-8937 skype: ronaldcohen https://twitter.com/recohen3 https://www.linkedin.com/profile/view?id=163327727 xtal.in Description: Binary data xtal.out Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Fwd: Final iteration often crashes after structure optimization
Lowering ecutrho makes things worse not better. But I understand the
problem better. It is a problem with load balancing. This problem only
arises when R & G space division>1 . With R & G space division=1 it never
crashes in this way. However, the performance with R & G space division=4
is astounding compared with R & G space division=1. I have 16 k-points, yet
with npool=16 it takes 74 seconds for the first k-point, and with nppol=4
on 16 processors (R & G space division=4) it takes 16 seconds--a speedup of
4.6 with the same number of processors! Yet 20% of the time or so R & G
space division>1 fails, presumably because of a load balancing problem. The
solution is to rebalance the R & G space divisions. Is there a developer
out there familiar with this?
Sincerely,
Ron
---
Ronald Cohen
Geophysical Laboratory
Carnegie Institution
5251 Broad Branch Rd., N.W.
Washington, D.C. 20015
rco...@carnegiescience.edu
office: 202-478-8937
skype: ronaldcohen
https://twitter.com/recohen3
https://www.linkedin.com/profile/view?id=163327727
On Mon, Aug 10, 2015 at 6:15 AM, Youssef wrote:
> Dear Ronald,
>
> Strange behavior, it happens here (ggen.f90) :
>
> IF (ngm > ngm_g) CALL errore ('ggen', 'too many g-vectors', ngm)
>
> I am not QE developer, but firstly I suggest to lower ecutrho to 280 Ry
> and see!!!
>
> Youssef Aharbil,
> Laboratory of Physics and Chemistry of Materials
> Faculty of sciences Ben msik, Casablanca
> Morocco
>
>
>
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[Pw_forum] Fwd: Final iteration often crashes after structure optimization
version: PWSCF v.5.2.0 The errors I get are below and output and input attached. I have greatly increased cell_factor to 3.0 and ecutrho up to 1000, and this reduces the number of failures to about 20%, but still seems it shouldn't happen. I understand the cell changes a lot during the optimization. That is normal because I am doing crystal structure searching. It is automatic, so just rerunning by hand is not an option. Thank you for any help! xtal.out available on request. Sincerely, Ron A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. Parallelization info sticks: dense smooth PW G-vecs:dense smooth PW Min1034 290 8784318124692057 Max1035 291 8884320124982060 Sum41371161349 337275499458231 %% Error in routine ggen (337276): too many g-vectors %% stopping ... %% Error in routine ggen (337276): too many g-vectors %% stopping ... %% Error in routine ggen (12): g-vectors missing ! %% stopping ... %% Error in routine ggen (337276): too many g-vectors %% stopping ... --- Ronald Cohen Geophysical Laboratory Carnegie Institution 5251 Broad Branch Rd., N.W. Washington, D.C. 20015 rco...@carnegiescience.edu office: 202-478-8937 skype: ronaldcohen https://twitter.com/recohen3 https://www.linkedin.com/profile/view?id=163327727 xtal.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Final iteration often crashes after structure optimization
> version: PWSCF v.5.2.0 > The errors I get are below and output and input attached. I have > greatly increased cell_factor to 3.0 and ecutrho up to 1000, and this > reduces the number of failures to about 20%, but still seems it > shouldn't happen. I understand the cell changes a lot during the > optimization. That is normal because I am doing crystal structure > searching. It is automatic, so just rerunning by hand is not an > option. Thank you for any help! > > Sincerely, > > Ron > > > > > A final scf calculation at the relaxed structure. > The G-vectors are recalculated for the final unit cell > Results may differ from those at the preceding step. > > Parallelization info > > sticks: dense smooth PW G-vecs:dense smooth PW > Min1034 290 8784318124692057 > Max1035 291 8884320124982060 > Sum41371161349 337275499458231 > > > %% > Error in routine ggen (337276): > too many g-vectors > %% > > stopping ... > > %% > Error in routine ggen (337276): > too many g-vectors > %% > > stopping ... > > %% > Error in routine ggen (12): > g-vectors missing ! > %% > > stopping ... > > %% > Error in routine ggen (337276): > too many g-vectors > %% > > stopping ... > > > --- > Ronald Cohen > Geophysical Laboratory > Carnegie Institution > 5251 Broad Branch Rd., N.W. > Washington, D.C. 20015 > rco...@carnegiescience.edu > office: 202-478-8937 > skype: ronaldcohen > https://twitter.com/recohen3 > https://www.linkedin.com/profile/view?id=163327727 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
