[QE-users] Can not converge for W element

[LEUNG Clarence]

Dear QE users,

Currently, I calculate W doped phosphorene by QE 6.4. However It can not converge. For the first scf calculation, the estimated scf accuracy even increase to  18638.35724803 Ry.

     iteration # 66     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.35E-04,  avg # of iterations = 10.0

     negative rho (up, down):  1.997E+02 1.174E+02

     total cpu time spent up to now is    66792.5 secs

     total energy              =    -797.01752205 Ry
     Harris-Foulkes estimate   =   -1730.26339807 Ry
     estimated scf accuracy    <   18638.35724803 Ry

     total magnetization       =    -2.56 Bohr mag/cell
     absolute magnetization    =   120.70 Bohr mag/cell

Two Pesudopotential I have used are
W.pbe-spn-rrkjus_psl.1.0.0 & W_pbe_v1.2.uspp.F

Input is as follows:


&CONTROL
  calculation='relax',
  prefix='aw',
  etot_conv_thr = 1.0D-5 ,
  forc_conv_thr = 6.0D-4 ,
/

&SYSTEM
  ibrav=8,
  celldm(1)=25.0298004651d0, celldm(2)=1.3810663486d0, celldm(3)=1.8874762178d0,
  nat=65,
  ntyp=2,
  ecutwfc=50,
  ecutrho=500,
  input_dft='PBE',
  occupations='smearing',
  smearing = 'gaussian' ,
  degauss = 0.005 ,
  vdw_corr = 'DFT-D3' ,
  nspin = 2 ,
  starting_magnetization(1) = 0.5 ,
/

&ELECTRONS
  conv_thr=1d-06,
  mixing_beta=0.7d0,
  mixing_mode ='local-TF',
  electron_maxstep = 100 ,
  scf_must_converge = .false. ,
/
&IONS
/

ATOMIC_SPECIES
 P  30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF
  W 183.840000  W_pbe_v1.2.uspp.F.UPF

ATOMIC_POSITIONS (crystal)
P        0.062468350   0.148255310   0.460544119
P        0.187991688   0.229005222   0.459055326
P        0.187353628   0.023448398   0.545308431
P        0.062466434   0.104990936   0.545292785
P        0.062467967   0.396633801   0.454434831
P        0.187768134   0.478285905   0.454578038
P        0.188863007   0.276918956   0.542578350
P        0.062466910   0.357050249   0.540032518
P        0.062468942   0.642573603   0.462687151
P        0.187847874   0.723390871   0.462391067
P        0.189270394   0.514979100   0.540790103
P        0.062466277   0.595620336   0.545887883
P        0.062466460   0.896102698   0.461315399
P        0.186626405   0.978041326   0.461076273
P        0.187950040   0.769746454   0.546276020
P        0.062468332   0.850757039   0.545786915
P        0.312339497   0.147245670   0.459613027
P        0.437727319   0.228497353   0.457936386
P        0.437621833   0.022914041   0.544724464
P        0.312822558   0.104471025   0.544521344
P        0.312496703   0.396449084   0.453514108
P        0.439385007   0.475811943   0.446376881
P        0.438545396   0.276424338   0.541605179
P        0.314803330   0.358280932   0.539649967
P        0.315539289   0.644076513   0.461447214
P        0.431238561   0.732469907   0.457557407
P        0.456786815   0.516417440   0.532919961
P        0.319135205   0.591884454   0.544859377
P        0.311198283   0.896544239   0.461232078
P        0.436663871   0.977555568   0.460452429
P        0.437858350   0.770499713   0.543585894
P        0.312381029   0.851720952   0.545599490
P        0.562466928   0.147066875   0.459008394
P        0.687205878   0.228497834   0.457937563
P        0.687308299   0.022913615   0.544725719
P        0.562465271   0.104389089   0.544037907
P        0.562467904   0.393775034   0.442939521
P        0.685550610   0.475811008   0.446380460
P        0.686390683   0.276426270   0.541605951
P        0.562466579   0.360364768   0.533190724
P        0.562469053   0.656809443   0.448637036
P        0.693696776   0.732473049   0.457554532
P        0.668144780   0.516415719   0.532922227
P        0.562467126   0.611229917   0.531754069
P        0.562465866   0.896718659   0.460738487
P        0.688268360   0.977554923   0.460453714
P        0.687077935   0.770500451   0.543583602
P        0.562467678   0.852177195   0.545044472
P        0.812590899   0.147244115   0.459614213
P        0.936941363   0.229001995   0.459053537
P        0.937578633   0.023448874   0.545308802
P        0.812108135   0.104470547   0.544522679
P        0.812440403   0.396448575   0.453512743
P        0.937167982   0.478286663   0.454575221
P        0.936074393   0.276915608   0.542576452
P        0.810137186   0.358279343   0.539648519
P        0.809395934   0.644079222   0.461444529
P        0.937090727   0.723391736   0.462391195
P        0.935660539   0.514981272   0.540786970
P        0.805797343   0.591886616   0.544856878
P        0.813735682   0.896544947   0.461233015
P        0.938307104   0.978042179   0.461076616
P        0.936987073   0.769745972   0.546276607
P        0.812555847   0.851720836   0.545600011
W        0.562460806   0.455626815   0.590268175

K_POINTS {automatic}
  5 5 1 0 0 0

Many thanks,
Clarence
City University of Hong Kong


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