[QE-users] SrTiO3 Structure not converged

[Sidrah Younus Khan]

Dear QE users,

I have 3 questions.As i have just started the calculations so i have a
lot of questions
1)I am using v-c relax calculations for my system of strontium titanate. I
am using 16 processors on my personal computer PC, but the system does not
converge even after 12 hours. I am unable to detect the problem in the
input & output file as some errors are coming. I tried to change
potentials and also the mixing -beta from 0.6-0.7.
2) Secondly, I need a pseudopotential -Ti.pbesol-spn-rrkjus_psl.1.0.0.upf ,
if somebody could lead me to that. as i am unable to find it
3) Is there any way to check the band and spin orbit coupling change with
temperature , as far as I know the band structure calculations are working
on 0K, i need to check the temperature variation effect on band structure
and spin orbit coupling.

I am attaching my input file and some errors of output.
&CONTROL
calculation         = 'vc-relax',
restart_mode        = 'from_scratch',
wf_collect          = .true.,
nstep               = 500
pseudo_dir          = " . "
prefix              = 'srTio3relax'
outdir              = './tmp'
etot_conv_thr       = 1.0d-6
forc_conv_thr       = 1.0d-3
verbosity           = 'high'
/

&SYSTEM
ibrav               = 1,
celldm(1)           = 14.78052,
nat                 = 40,
ntyp                = 3,
ecutwfc             = 40.D0,
ecutrho             = 320.D0,
occupations         = 'smearing',
smearing            = 'gauss',
degauss             = 0.01
/

&ELECTRONS
    diagonalization     = 'david',
    conv_thr         =  1.0d-10
    mixing_beta      =  0.6
/
&ions
/
&cell
    cell_dofree='ibrav'
/
K_POINTS {automatic}
4  4  4  0 0 0

ATOMIC_SPECIES
Sr     87.62000  Sr.pbe-spn-rrkjus_psl.1.0.0.UPF
Ti     47.86700  Tl.pbe-dn-rrkjus_psl.1.0.0.UPF
O      15.99940  O.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS {angstrom}
Sr      0.000000   0.000000   0.000000
Sr      0.000000   0.000000   3.945130
Sr      0.000000   3.945130   0.000000
Sr      0.000000   3.945130   3.945130
Sr      3.945130   0.000000   0.000000
Sr      3.945130   0.000000   3.945130
Sr      3.945130   3.945130   0.000000
Sr      3.945130   3.945130   3.945130
Ti      1.972565   1.972565   1.972565
Ti      1.972565   1.972565   5.917695
Ti      1.972565   5.917695   1.972565
Ti      1.972565   5.917695   5.917695
Ti      5.917695   1.972565   1.972565
Ti      5.917695   1.972565   5.917695
Ti      5.917695   5.917695   1.972565
Ti      5.917695   5.917695   5.917695
O       1.972565   0.000000   1.972565
O       1.972565   0.000000   5.917695
O       1.972565   3.945130   1.972565
O       1.972565   3.945130   5.917695
O       5.917695   0.000000   1.972565
O       5.917695   0.000000   5.917695
O       5.917695   3.945130   1.972565
O       5.917695   3.945130   5.917695
O       1.972565   1.972565   0.000000
O       1.972565   1.972565   3.945130
O       1.972565   5.917695   0.000000
O       1.972565   5.917695   3.945130
O       5.917695   1.972565   0.000000
O       5.917695   1.972565   3.945130
O       5.917695   5.917695   0.000000
O       5.917695   5.917695   3.945130
O       0.000000   1.972565   1.972565
O       0.000000   1.972565   5.917695
O       0.000000   5.917695   1.972565
O       0.000000   5.917695   5.917695
O       3.945130   1.972565   1.972565
O       3.945130   1.972565   5.917695
O       3.945130   5.917695   1.972565
O       3.945130   5.917695   5.917695


*Output errors:*

*1)*CASE: enthalpy_new < enthalpy_old
2) Check: negative core charge=   -0.000006
*3)*WARNING: bfgs curvature condition failed, Theta= 0.977
4) Total force =     0.364085     Total SCF correction =     0.000016
5)
 Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         395     197     54                23717     8376    1222
     Max         397     199     55                23719     8381    1227
     Sum        6333    3157    877               379485   134059   19597

  http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    16 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      16
     Reading input from sr.vc_relax.in

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
               file Tl.pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s)  6S 5D
renormalized

     Subspace diagonalization in iterative solution of the eigenvalue
problem:
     one sub-group per band group will be used
     ELPA distributed-memory algorithm (size of sub-group:  2*  2 procs)



*Thanks*
*Best Regards*
*Sidra Younus*
*American university of Sharjah-UAE*
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