[QE-users] SCF not converging in QE6.3 (but it does so in QE6.0)
Paolo Giannozzi
p.giannozzi at gmail.com
Wed Jan 30 16:10:56 CET 2019
Hi Guido
I have run your job on an old 16-cpu machine and today's version of QE: it
converges without any problem. In addition, my results at the first
iteration are visibly much closer to your "good old" results than to your
"bad new" ones. It looks like a weird CINECA-specific problem to me. I
would try to run it on a different number of processors, e.g. 6 pools of 10
processors on a single node, or 3 pools of 18 processors.
Paolo
On Wed, Jan 30, 2019 at 11:23 AM Guido Fratesi <guido.fratesi at unimi.it>
wrote:
> Dear all,
>
> The problem I'm facing here is the missing SCF convergence with the 6.3
> and develop releases, while older 6.0 release convergences smoothly. I
> am computing a three-layer Au(111) slab, that I replicated from the
> (1x1) relaxation to a (4x3) supercell (and also other sizes). To my
> experience this system should not pose specific difficulties.
>
> In detail:
>
>
> * I'm running (HPC system marconi at cineca, Italy) the precompiled version
> of QE6.3, and the SCF loop is not converging, regardless of changing
> smearing, mixing mode & parameter, pseudopotential. The input is given
> at the end of this message. E.g., "grep accuracy
> Au111_4x3_3L_K3x4.rlx.out" gives:
> estimated scf accuracy < 1.89873147 Ry
> estimated scf accuracy < 0.12553445 Ry
> estimated scf accuracy < 0.01337648 Ry
> estimated scf accuracy < 0.00966317 Ry
> estimated scf accuracy < 0.01041836 Ry
> estimated scf accuracy < 0.00627208 Ry
> estimated scf accuracy < 0.01265435 Ry
> estimated scf accuracy < 0.00686049 Ry
> estimated scf accuracy < 0.02148796 Ry
> estimated scf accuracy < 0.00703012 Ry
> estimated scf accuracy < 0.00905125 Ry
> estimated scf accuracy < 0.01597448 Ry
> estimated scf accuracy < 0.00370159 Ry
> estimated scf accuracy < 0.00418866 Ry
> and so on without reducing further.
>
>
> * As a comparison, I run older version of QE (QE6.0 also build by cineca
> staff on marconi) with the same input, and convergence is smooth and
> quick as expected:
>
> grep accuracy qe6.0.rlx.out
> estimated scf accuracy < 1.93398261 Ry
> estimated scf accuracy < 0.15421538 Ry
> estimated scf accuracy < 0.00644341 Ry
> estimated scf accuracy < 0.00382849 Ry
> estimated scf accuracy < 0.00265796 Ry
> estimated scf accuracy < 0.00056037 Ry
> estimated scf accuracy < 0.00022539 Ry
> estimated scf accuracy < 0.00001359 Ry
> estimated scf accuracy < 0.00000159 Ry
> estimated scf accuracy < 0.00000009 Ry
> estimated scf accuracy < 0.00000415 Ry
> estimated scf accuracy < 0.00000089 Ry
> estimated scf accuracy < 0.00000004 Ry
>
>
> * I downloaded today the develop version from
> https://github.com/QEF/q-e/archive/develop.zip recompiling on the same
> machine and still the SCF does not converge.
>
>
> * Important to say, if I place a molecule on one side of the slab, the
> SCF converges (also with QE6.3).
>
>
> Here is my input (all files are available in this online folder:
> https://drive.google.com/drive/folders/1072PbthHTvbqNTCXqHKeAJUyPOwi_2Ez)
>
> &control
> calculation = 'relax' ,
> restart_mode = 'from_scratch' ,
> prefix='Au111_5x4_3L' ,
> pseudo_dir = '../0-pseudo.d/' ,
> outdir='./tmp/' ,
> max_seconds = 1200
> iprint = 1
> verbosity = 'high'
> /
> &system
> ibrav= 12 ,
> a = 11.8022910005134168d0 ,
> b = 8.8517182503850626d0 ,
> c = 20.0d0 ,
> cosab = -.5 ,
> nat = 36 ,
> ntyp = 1 ,
> ecutwfc = 36 ,
> ecutrho = 220 ,
> occupations = 'smearing' ,
> degauss = 0.02 ,
> smearing = 'mv' ,
> /
> &electrons
> mixing_mode = 'local-TF'
> conv_thr = 1e-7
> /
> &ions
> /
> ATOMIC_SPECIES
> Au 0.0 Au.pbe-dn-rrkjus_psl.0.1.UPF
> ATOMIC_POSITIONS Angstrom
> Au 1.475286375063 0.851756985775 -4.818265124511
> Au 4.425859125193 0.851756985775 -4.818265124511
> Au 7.376431875324 0.851756985775 -4.818265124511
> Au 10.327004625454 0.851756985775 -4.818265124511
> Au 0.000000000000 3.407027943102 -4.818265124511
> Au 2.950572750130 3.407027943102 -4.818265124511
> Au 5.901145500260 3.407027943102 -4.818265124511
> Au 8.851718250391 3.407027943102 -4.818265124511
> Au -1.475286375063 5.962298900428 -4.818265124511
> Au 1.475286375067 5.962298900428 -4.818265124511
> Au 4.425859125197 5.962298900428 -4.818265124511
> Au 7.376431875328 5.962298900428 -4.818265124511
> Au 0.000000000000 1.703513971551 -2.409132562256
> Au 2.950572750130 1.703513971551 -2.409132562256
> Au 5.901145500260 1.703513971551 -2.409132562256
> Au 8.851718250391 1.703513971551 -2.409132562256
> Au -1.475286375063 4.258784928877 -2.409132562256
> Au 1.475286375067 4.258784928877 -2.409132562256
> Au 4.425859125197 4.258784928877 -2.409132562256
> Au 7.376431875328 4.258784928877 -2.409132562256
> Au -2.950572750126 6.814055886203 -2.409132562256
> Au 0.000000000004 6.814055886203 -2.409132562256
> Au 2.950572750134 6.814055886203 -2.409132562256
> Au 5.901145500265 6.814055886203 -2.409132562256
> Au 0.000000000000 0.000000000000 0.013283696000
> Au 2.950572750130 0.000000000000 0.013283696000
> Au 5.901145500260 0.000000000000 0.013283696000
> Au 8.851718250391 0.000000000000 0.013283696000
> Au -1.475286375063 2.555270957326 0.013283696000
> Au 1.475286375067 2.555270957326 0.013283696000
> Au 4.425859125197 2.555270957326 0.013283696000
> Au 7.376431875328 2.555270957326 0.013283696000
> Au -2.950572750126 5.110541914652 0.013283696000
> Au 0.000000000004 5.110541914652 0.013283696000
> Au 2.950572750134 5.110541914652 0.013283696000
> Au 5.901145500265 5.110541914652 0.013283696000
> K_POINTS automatic
> 3 4 1 1 1 0
>
> Thank you for your kind attention,
>
> Guido Fratesi
>
>
>
> --
> Guido Fratesi
>
> Dipartimento di Fisica
> Universita` degli Studi di Milano
> Via Celoria 16, 20133 Milano, Italy
>
>
>
>
> _______________________________________________
> users mailing list
> users at 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190130/aa959f7b/attachment.html>
More information about the users
mailing list