[QE-users] Nickel slab not converging with SSSP efficiency.

[Kazume NISHIDATE]

Dear Tom Demeyere,

> 2024/08/09 6:54、Tom Demeyere via users <users at lists.quantum-espresso.org>のメール:
> 
> Would someone be able to diagnose the problem? (lowering mixing_beta does not help). 

I used 40 Ry for the cutoff energy and a 4x4x1 k-point mesh in this test calculation.
The calculation converged in 11 bfgs steps.

>     bfgs converged in  12 scf cycles and  11 bfgs steps

>     Parallel version (MPI & OpenMP), running on     256 processor cores
>     Number of MPI processes:               128
>     Threads/MPI process:                     2

>    PWSCF        :      1h50m CPU      1h 3m WALL

I have attached the input file for your reference.
Have a nice day :)



=====================
&CONTROL
   calculation      = 'relax'
   prefix='ni',       restart_mode='from_scratch’,
   tprnfor          = .true.
   prefix           = 'ni'
   outdir='./work/'
   disk_io='low'
   pseudo_dir = '~/pseudo/sssp_pseudo/',
/
&SYSTEM
   ibrav            = 0
   ecutwfc          = 40
   ecutrho          = 400
   occupations      = 'smearing'
   degauss          = 0.01
   smearing         = 'm-v'
   nspin            = 2
   starting_magnetization(1) = 0.1
   starting_magnetization(2) = 0.05
   ntyp             = 2
   nat              = 21
   assume_isolated = "esm"
   esm_bc = "bc1"
/
&ELECTRONS
   electron_maxstep = 200
   mixing_mode      = 'plain'
   mixing_beta      = 0.1
/
&IONS
/
&CELL
/
&FCP
/
&RISM
/
ATOMIC_SPECIES
Ni  58.6934 ni_pbe_v1.4.uspp.F.UPF
O  15.999 O.pbe-n-kjpaw_psl.0.1.UPF
K_POINTS automatic
4 4 1  0 0 0
CELL_PARAMETERS angstrom
4.91924845200000 0.00000000000000 0.00000000000000
0.00000000000000 4.26407935200000 0.00000000000000
0.00000000000000 0.00000000000000 25.0
ATOMIC_POSITIONS angstrom
Ni  0.0000000000 1.4211878523 -4.0582532728   
Ni  2.4596242259 1.4211624912 -4.0577988855   
Ni  1.2297533883 3.5531896980 -4.0580039700   
Ni  3.6894950634 3.5531896980 -4.0580039700   
Ni  0.0000000000 -0.0002275869 -2.0399829961  
Ni  2.4596242259 -0.0004633577 -2.0398587341   
Ni  1.2297600054 2.1316523283 -2.0398809668   
Ni  3.6894884463 2.1316523283 -2.0398809668   
Ni  1.2297939656 0.7106749772 -0.0003039387   
Ni  3.6894544861 0.7106749772 -0.0003039387   
Ni  0.0000000000 2.8427666145 -0.0003650299  
Ni  2.4596242259 2.8426226531 -0.0003358240   
Ni  0.0000000000 1.4218216990 2.0398461411   
Ni  2.4596242259 1.4216879503 2.0398868415   
Ni  1.2298209026 3.5537939250 2.0396890027   
Ni  3.6894275491 3.5537939250 2.0396890027   
Ni  0.0000000000 0.0001249977 4.0582271565   
Ni  2.4596242259 0.0001879880 4.0585539307   
Ni  1.2298761499 2.1322507207 4.0585402091   
Ni  3.6893723018 2.1322507207 4.0585402091   
O  1.2445079349 0.7185169912 5.5585539307 

=====================================
Begin final coordinates

ATOMIC_POSITIONS (angstrom)
Ni               0.0001271772        1.4219478296       -4.0590677890
Ni               2.4594894270        1.4219403341       -4.0590462849
Ni               1.2298078771        3.5520410957       -4.0575071372
Ni               3.6894451045        3.5535718699       -4.0614716331
Ni              -0.0014894490       -0.0019626845       -2.0343679947
Ni               2.4611665239       -0.0019596882       -2.0343884597
Ni               1.2298521907        2.1302200072       -2.0439410704
Ni               3.6894663296        2.1326410903       -2.0355882498
Ni               1.2298463991        0.7171183065       -0.0021236635
Ni               3.6895045441        0.7063233888        0.0122493370
Ni               0.0025828399        2.8441051603        0.0081314061
Ni               2.4572800976        2.8442445123        0.0081393448
Ni               0.0034935608        1.4215118395        2.0378046397
Ni               2.4571470694        1.4217664511        2.0374634832
Ni               1.2304238861        3.5521500875        2.0620308570
Ni               3.6902394778        3.5688201909        2.0667668605
Ni              -0.0274619246       -0.0092273827        4.1429374377
Ni               2.4915842218       -0.0087624240        4.1420234766
Ni               1.2318749669        2.1250201664        4.1334976137
Ni               3.6914885623        2.1716940418        4.0202318468
O                1.2330024408        0.6893073987        5.2754520525
End final coordinates
===============================================


　

西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/