[QE-users] Eigenvalues for vc relax not converging

[Priya Shrivastava]

Dear All,

I am trying to reproduce published data but wihtout Vdw i got wrong results
and then after including DFT-D3 , my calculations are not converging for
vc-relax.Please see my i/p  file. I have just started using QE so i am not
sure whats wrong however i have read threads containing similar problems. I
tried reducing beta to 0.2 and change nbnd and diagonalization but to no
avail . I have also used the suggested ecutwfc=40 in the paper  but my
calculations didnt converge even after 500 iterations. Please help me.
&CONTROL
 calculation='vc-relax',
 restart_mode='from_scratch',
 prefix='Cs',
 pseudo_dir="/home/external/iitb/priyas/PSEUDOPOTENTIALS_PBE",
 tstress = .true.
 tprnfor = .true.
 verbosity= 'high',
 forc_conv_thr=1.0d-3,
 etot_conv_thr=1.0d-5,
/
&SYSTEM
 a           = 10.6212,
 ibrav       = 2,
 nat         = 3,
 ntyp        = 3,
 ecutwfc= 20.0,
 ecutrho=400.0,
 vdw_corr='DFT-D3',
 nbnd=35,
 occupations='smearing',
 degauss=0.001,
/
&ELECTRONS
 mixing_beta=0.2,
 diagonalization='cg',
 conv_thr=1d-8,
 electron_maxstep=500,
/
&IONS
 ion_dynamics='bfgs',
/
&CELL
 cell_dynamics='bfgs'
 press=0.0,
 press_conv_thr=0.5,
/
ATOMIC_SPECIES
Cs 132.905 Cs.pbe-spn-kjpaw_psl.1.0.0.UPF
Ti 47.867  Tl.pbe-dn-kjpaw_psl.1.0.0.UPF
Br 79.904  Br.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Cs      0.250000   0.250000   0.250000
Ti      0.000000   0.000000   0.000000
Br      0.234000   0.000000   0.000000
K_POINTS automatic
4 4 4 1 1 1
,
Regards,
Priya,IITB
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