[QE-users] Eigenvalues for vc relax not converging

[Giuseppe Mattioli]

Dear Priya
Is Ti (titanium) or Tl (Thallium) the second atomic species? I've  
checked psl 1.0.0 and I've found

Ti.$fct-spn-kjpaw_psl.1.0.0.UPF'
Tl.$fct-dn-kjpaw_psl.1.0.0.UPF

I would not have been surprised by your difficulties if you had used  
Tl instead of Ti!
HTH
Giuseppe

Quoting Priya Shrivastava <priyashrivastava16 at gmail.com>:

> 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



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>