[QE-users] SCF not converging in QE6.3 (but it does so in QE6.0)
Pietro Delugas
pdelugas at sissa.it
Thu Jan 31 09:17:58 CET 2019
Hello
I tried 6.3 in CINECA ( both skl and knl ). The first scf converges
smoothly in 10 steps as you reported for 6.0.
There could be an issue in your slurm script you are requesting 2*68
cpus, asking for 2*68 MPI tasks and 2 threads per MPI task which means
that you are asking for a number of threads that is twice the number of
allocated cpu's.
In SKL (Marconi A3) the submission is refused for this reason, in KNL
(Marconi A2 ) the submission is accepted but in my case the program was
choked and didn't go beyond the input reading in 5 minutes.
hope it helps - Pietro
On 30/01/19 16:10, Paolo Giannozzi wrote:
> 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
> <mailto: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
>
>
>
>
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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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