[QE-users] Relax can not converge

[LEUNG Clarence]

Dear QE users,

When I relax the adsorption of gas molecules on transition metal atom doped carbon nitride, I found that only W atom can not converge (the error is the “Total force” was more than hundreds and  ‘Error in routine cdiaghg (475): S matrix not positive definite’.)

Is it because of pseudopotential of W? Thanks in advance for your suggestion, and my input file is as follows:

&CONTROL
  calculation='relax',
  etot_conv_thr = 3.5D-6 ,
  forc_conv_thr = 4.0D-4 ,
/
&SYSTEM
  ibrav=14,
  celldm(1)=24.5341253026d0, celldm(2)=0.9498417149d0, celldm(3)=1.5404878725d0,
  celldm(4)=0.0000000000d0, celldm(5)=0.0000000000d0, celldm(6)=0.1486569005d0,
  nat=59,
  ntyp=3,
  ecutwfc=60,
  ecutrho=600,
  input_dft='PBE',
  occupations='smearing',
  smearing = 'gaussian' ,
  degauss = 0.01 ,
  nspin = 2 ,
  starting_magnetization(1) = 0.5 ,
  vdw_corr = 'DFT-D3' ,
/
&ELECTRONS
  conv_thr=1d-07,
  mixing_mode ='local-TF',
  mixing_beta=0.1d0,
  electron_maxstep = 100 ,
  scf_must_converge = .false. ,
/
&IONS
/
&cell
/

ATOMIC_SPECIES
  C 12.010700d0 C.pbe-n-kjpaw_psl.1.0.0.UPF
  N 14.006700d0 N.pbe-n-kjpaw_psl.1.0.0.UPF
  W 183.8400000 W.pbe-spn-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
C             0.1218339226        0.3305281472        0.5084576638
C             0.3911871822        0.1665273044        0.4956192937
C             0.3963481041        0.3630638528        0.5102089490
C             0.1203194567        0.1331396647        0.4950328465
C             0.0621871648        0.2403886382        0.5007261689
C             0.4497901315        0.2584809798        0.4963445589
C             0.0624162150        0.4349196735        0.5163591250
C             0.4491426530        0.0649012781        0.4905974374
C             0.2788484772        0.1941454870        0.4991593490
C             0.2321054289        0.3034309817        0.5122221469
N             0.2941979171        0.3835389902        0.5329783880
N             0.2223544054        0.1118129049        0.4913043084
N             0.0608084547        0.0473934583        0.4921924303
N             0.4523319558        0.4493141820        0.5045236806
C             0.1209015251        0.8306770578        0.4955579858
C             0.3899788180        0.6661865823        0.5090876484
C             0.3915684637        0.8638593104        0.4951180721
C             0.1148318711        0.6346100547        0.5094240961
C             0.0617576863        0.7391695030        0.4959005700
C             0.4496368570        0.7566315871        0.5009999600
C             0.0628449481        0.9322629772        0.4905333147
C             0.4500819361        0.5625656284        0.5149954044
C             0.2794467506        0.6928729447        0.5129855973
C             0.2331158327        0.8024582269        0.4994306178
N             0.2894537391        0.8849126135        0.4912977590
N             0.2166024517        0.6128964294        0.5330092849
N             0.0591124095        0.5482647041        0.5031970169
N             0.4510373325        0.9496877337        0.4922585225
C             0.6212532807        0.3306279432        0.4949755119
C             0.8914720481        0.1670447404        0.4926548216
C             0.8925687856        0.3640501693        0.5027116871
C             0.6198493739        0.1332037070        0.4875743675
C             0.5619041499        0.2408486167        0.4907416776
C             0.9512948232        0.2570300558        0.4989475564
C             0.5631149863        0.4340951272        0.4995508387
C             0.9502730848        0.0633510055        0.4898374282
C             0.7789946099        0.1927834521        0.4910557719
C             0.7342487065        0.3041669152        0.4954523276
N             0.7904928681        0.3870803506        0.5011858898
N             0.7224543287        0.1101145749        0.4868244322
N             0.5596410286        0.0473226828        0.4869587905
N             0.9516970297        0.4501808753        0.5095703698
C             0.6204100977        0.8301158737        0.4927079304
C             0.8906010597        0.6665856499        0.4949214831
C             0.8919878496        0.8639382914        0.4875896980
C             0.6195262012        0.6330979558        0.5024956472
C             0.5604993021        0.7401085469        0.4990069337
C             0.9497309507        0.7564202294        0.4906238855
C             0.5616046265        0.9337213782        0.4899258184
C             0.9488730605        0.5628326372        0.4990297787
C             0.7777171717        0.6929402365        0.4954705942
C             0.7328754415        0.8043200409        0.4911235579
N             0.7894280004        0.8869059274        0.4868984451
N             0.7214693797        0.6099981623        0.5009009500
N             0.5605813318        0.5469808189        0.5088761059
N             0.9522632786        0.9497906376        0.4868896805
W             0.2479595438        0.4958463126        0.6067948439
N             0.2837059859        0.5038759923        0.7110740197
N             0.1980077654        0.4798617728        0.7065321872

K_POINTS {automatic}
  1 1 1 0 0 0

Thanks!
Best regards,
LIANG Xiongyi
Postdoctoral Fellow
City University of Hong Kong

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210618/bda751af/attachment.html>