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 <[email protected]> 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@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 > [email protected] > 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
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