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
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