[QE-users] efield_cart value

Andrey Chibisov andreichibisov at yandex.ru
Mon Jun 24 06:33:52 CEST 2019


Dear colleagues,
I'm trying to study a effect electric field on electronic structure of B-doped silicene.
My question is what is really value of efield_cart?
Manual says efield_cart in Ry a.u.=36.3609*10^10 V/m. 
So, I applied 1V/m, 10 V/m, and 100 V/m, but I did not find out any changes in electronic structure and atomic forces of B-doped silicene,
Can anyboby help me, please?
By the way, does realisation work in 'noncolin+lelfield' case, or not?
My input is:

&CONTROL
calculation ='relax',
restart_mode='from_scratch',
!restart_mode='restart',
verbosity='high',
    pseudo_dir='/home/achibisov/P_Si/PP_noncolin',
    outdir='/home/achibisov/P_Si/PP_noncolin/B_16Si/temp',
 lelfield=.true.,
 nberrycyc=3,
forc_conv_thr = 0.001
/
&SYSTEM
  ibrav=14,
  celldm(1)=25.3109917124d0, celldm(2)=0.5774227266d0, celldm(3)=0.7466029565d0,
  celldm(4)=0.0000000000d0, celldm(5)=0.0000000000d0, celldm(6)=0.0000000000d0,
  nat=16,
  ntyp=2,
ecutwfc = 35,
ecutrho = 280,
nosym=.true.,
occupations='fixed',
smearing='gauss',
degauss=0.005
   lspinorb=.true.,
   noncolin=.true.,
  starting_magnetization(1) = 1.0,
  starting_magnetization(2) = 0.0,
!constrained_magnetization = 'atomic',
nbnd = 68,.
/
&ELECTRONS
  conv_thr=1d-06,
  mixing_beta=0.7d0,
 startingwfc = 'atomic+random',
 startingpot = 'atomic',
    efield_cart(1)=0, efield_cart(2)=0.d0, efield_cart(3)=0.001
/
&IONS
ion_dynamics = 'bfgs',
/
&CELL
cell_dynamics = 'bfgs',
cell_dofree = 'xy',
/
ATOMIC_SPECIES
  B 10.811000d0 B.UPF
  Si 28.085500d0 Si.UPF
ATOMIC_POSITIONS {crystal}
Si       0.249130900   0.997564772   0.530259941
Si       0.744472714   0.997290705   0.535225992
Si       0.335340913   0.744735785   0.554003233
Si       0.822716895   0.739110265   0.555173073
Si       0.078355294   0.497466994   0.559451259
B        0.577239215   0.497080413   0.544135610
Si       0.335198148   0.250366228   0.553985732
Si       0.822752526   0.255409147   0.555103131
Si       0.078386103   0.997442920   0.559268939
Si       0.575694501   0.997030506   0.549729090
Si       0.246308015   0.497581073   0.531427825
Si       0.724329891   0.497217044   0.539854410
Si       0.505945567   0.272467377   0.540685230
Si       0.992028708   0.249005866   0.528934462
Si       0.506014786   0.722253671   0.540527376
Si       0.991948924   0.745898235   0.528953697
K_POINTS {automatic}
3 6 1 0 0 0

-- 
Best regards,
Dr. Andrey Chibisov, Ph.D.
Senior Researcher,

Web page: https://www.researchgate.net/profile/A_Chibisov
https://www.linkedin.com/in/andrey-chibisov-98625355/



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