[QE-users] Slow convergence

Mon Mar 21 18:45:12 CET 2022

Hello everyone. I am trying to perform a vc-relax run using the pw.x code
for tungsten niobate. I use ultrasoft pbe files from
http://theossrv1.epfl.ch/Main/Pseudopotentials . The convergence is slow.
Is something wrong in my input file

Best wishes,
Max

 &control
    prefix='NbWO',
    calculation = 'vc-relax',
    restart_mode = 'from_scratch'
    pseudo_dir='/home/mxm2/Documents/internal_and_full_opt/NbWO',
    outdir = '/home/mxm2/Documents/internal_and_full_opt/NbWO/temp',
    forc_conv_thr = 3.8d-4 ,
    nstep = 99,
    etot_conv_thr = 1.0d-4 ,
 /
 &system
    ibrav=  0, nat= 122, ntyp= 3,
    celldm(1)=1.889726,
    ecutwfc = 35.0,
    occupations ='smearing', smearing ='gaussian',
    degauss=0.02,
 /
 &electrons
    conv_thr = 1e-6,
    mixing_beta=0.3,
    electron_maxstep=500
 /
 &ions
 /
  &cell
 /
ATOMIC_SPECIES
Nb   92.906    Nb.pbe-spn-rrkjus_psl.0.3.0.UPF
O    15.999     O.pbe-n-rrkjus_psl.0.1.UPF
W   183.84      W.pbe-spn-rrkjus_psl.0.2.3.UPF
ATOMIC_POSITIONS (crystal)
Nb 0.46384 0.37332 0.46914
Nb 0.53616 0.62668 0.46914
Nb 0.30402 0.28755 0.50016
Nb 0.69598 0.71245 0.50016
Nb 0.78727 0.194 0.99492
Nb 0.21272 0.806 0.99492
Nb 0.71678 0.94725 0.99154
Nb 0.28322 0.05275 0.99154
Nb 0.44538 0.78418 0.50708
Nb 0.55462 0.21582 0.50708
Nb 0.60646 0.87207 0.48962
Nb 0.39354 0.12793 0.48962
Nb 0.37259 0.89382 0.00976
Nb 0.62741 0.10618 0.00976
Nb 0.96384 0.87332 0.96914
Nb 0.03616 0.12668 0.96914
Nb 0.80402 0.78755 0.00016
Nb 0.19598 0.21245 0.00016
Nb 0.28728 0.694 0.49492
Nb 0.71273 0.306 0.49492
Nb 0.21678 0.44725 0.49154
Nb 0.78322 0.55275 0.49154
Nb 0.94538 0.28418 0.00708
Nb 0.05462 0.71582 0.00708
Nb 0.10646 0.37207 0.98962
Nb 0.89354 0.62793 0.98962
Nb 0.87259 0.39382 0.50976
Nb 0.12741 0.60618 0.50976
O 0.46597 0.3783 0.99454
O 0.53403 0.6217 0.99454
O 0.86959 0.03688 0.50851
O 0.13041 0.96312 0.50851
O 0.91584 0.95689 0.00346
O 0.08416 0.04311 0.00346
O 0.45097 0.58093 0.50343
O 0.54903 0.41907 0.50343
O 0.38249 0.32729 0.49949
O 0.61751 0.67271 0.49949
O 0.82643 0.11647 0.99726
O 0.17357 0.88353 0.99726
O 0.79094 0.992 0.99589
O 0.20906 0.008 0.99589
O 0.49061 0.70902 0.50312
O 0.50939 0.29098 0.50312
O 0.28502 0.27115 0.99848
O 0.71498 0.72885 0.99848
O 0.77143 0.21412 0.49854
O 0.22857 0.78588 0.49854
O 0.75631 0.86378 0.99729
O 0.24369 0.13622 0.99729
O 0.36389 0.74402 0.5024
O 0.63611 0.25598 0.5024
O 0.69451 0.93577 0.49434
O 0.30549 0.06423 0.49434
O 0.43555 0.80655 0.00484
O 0.56445 0.19345 0.00484
O 0.65356 0.79887 0.49582
O 0.34644 0.20113 0.49582
O 0.29982 0.84627 0.00333
O 0.70017 0.15373 0.00333
O 0.6236 0.89265 0.9933
O 0.3764 0.10735 0.9933
O 0.39318 0.87688 0.50597
O 0.60682 0.12312 0.50597
O 0.5611 0.96377 0.49359
O 0.4389 0.03623 0.49359
O 0.46397 0.939 0.00552
O 0.53603 0.061 0.00552
O 0.52684 0.83629 0.49854
O 0.47316 0.16371 0.49854
O 0.3369 0.9734 0.00109
O 0.6631 0.0266 0.00109
O 0.96597 0.8783 0.49454
O 0.03403 0.1217 0.49454
O 0.36959 0.53688 0.00851
O 0.63041 0.46312 0.00851
O 0.41584 0.45689 0.50345
O 0.58416 0.54311 0.50345
O 0.95097 0.08093 0.00343
O 0.04903 0.91907 0.00343
O 0.88249 0.82729 0.99949
O 0.11751 0.17271 0.99949
O 0.32643 0.61647 0.49726
O 0.67357 0.38353 0.49726
O 0.29094 0.492 0.49589
O 0.70906 0.508 0.49589
O 0.99061 0.20902 0.00312
O 0.00939 0.79098 0.00312
O 0.78502 0.77115 0.49848
O 0.21498 0.22885 0.49848
O 0.27143 0.71412 0.99854
O 0.72857 0.28588 0.99854
O 0.25631 0.36378 0.49729
O 0.74369 0.63622 0.49729
O 0.86389 0.24402 0.0024
O 0.13611 0.75598 0.0024
O 0.19451 0.43577 0.99433
O 0.80549 0.56423 0.99433
O 0.93555 0.30655 0.50484
O 0.06445 0.69345 0.50484
O 0.15356 0.29887 0.99582
O 0.84644 0.70113 0.99582
O 0.79982 0.34627 0.50333
O 0.20017 0.65373 0.50333
O 0.1236 0.39265 0.4933
O 0.8764 0.60735 0.4933
O 0.89318 0.37688 0.00597
O 0.10682 0.62312 0.00597
O 0.0611 0.46377 0.99359
O 0.9389 0.53623 0.99359
O 0.96397 0.439 0.50552
O 0.03603 0.561 0.50552
O 0.02684 0.33629 0.99854
O 0.97316 0.66371 0.99854
O 0.8369 0.4734 0.50109
O 0.1631 0.5266 0.50109
W 0.5 0 0.74844
W 0.87802 0.03479 0.0398
W 0.12198 0.96521 0.0398
W 0 0.5 0.24844
W 0.37802 0.53479 0.5398
W 0.62198 0.46521 0.5398
CELL_PARAMETERS (alat)
20.9817010000    0.0000000000     0.0000000000
 0.0175589792   20.9607926454     0.0000000000
 0.0000000000    0.0000000000     3.8232100000
K_POINTS {automatic}
 1 1 5 0 0 0
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