[QE-users] vc-relax : convergence not achieved after 100 iterations.

[anita gemmy]

Dear QE users,
I was doing a vc-relax calculation for monolayer VI3 supercell.  Given
below is my input script. The output file says convergence NOT achieved
after 100 iterations.  The mixing_mode = 'loacal-TF', since the system is
monolayer and mixing_beta = 0.2. Still the output file says not converged.
What could be the problem ?

&CONTROL
   calculation = 'vc-relax'
   restart_mode ='from_scratch'
   prefix = 'vi3'
   disk_io = 'none'
   outdir = './outdir'
   pseudo_dir = '/pfs/home/pati/Anita/VX3/PP/'
   !nstep = 2000
/

&SYSTEM
   ibrav=0
   nat =16
   ntyp =2
   ecutwfc = 60
   !ecutrho = 200
   !nbnd=30
   occupations='smearing'
   smearing= 'gaussian'
   degauss = 0.05
/

&ELECTRONS
    electron_maxstep= 200
    conv_thr = 1e-8
    mixing_beta = 0.2
    mixing_mode= 'local-TF'
/

&IONS
/

&CELL
    !press = 0.0
/

ATOMIC_SPECIES
 V 50.9415 V.pbe-spnl-kjpaw_psl.1.0.0.UPF
 I 126.90447 I.pbe-n-kjpaw_psl.1.0.0.UPF

CELL_PARAMETERS {angstrom}
 12.1847667694         0.0000000000         0.0000000000
 -3.0461916924         5.2761587807         0.0000000000
 0.0000000000         0.0000000000        19.6466827393

ATOMIC_POSITIONS (angstrom)
V    0.000000    3.517439    6.548881
V    6.092383    3.517439    6.548881
V    0.000000    0.000000    6.548907
V    6.092383    0.000000    6.548907
I   -1.953830    3.650973    5.189292
I    4.138553    3.650973    5.189292
I    0.861271    1.758605    5.189292
I    6.953654    1.758605    5.189292
I    1.953632    3.650859    7.908497
I    8.046015    3.650859    7.908497
I   -0.861271    1.758834    7.908497
I    5.231112    1.758834    7.908497
I    1.953831   -0.133535    7.908497
I   10.231134   -0.133420    5.189292
I    4.138751   -0.133420    5.189292
I    8.046214   -0.133535    7.908497

K_POINTS (automatic)
8 4 1 0 0 0


Thanking you
Sincereley
Anita Gemmy
TSU, JNCASR
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