[Pw_forum] problem with soc+electric field calculations

[Thaneshwor Kaloni]

Dear QE users,


I am trying to calculate the electronic structure of silicene with
soc+electric field,
but it does not work. The scf calculation abort without showing any
error but nscf
calculation running well. I paste scf and nscf inputs herewith.
However, the calculations alone with electric field and alone with SOC
work well.

It would be great help on me if anyone please response my post.


******************************************************************************************
scf input
&control
   calculation='scf',
   restart_mode='from_scratch',
   prefix='C',
   pseudo_dir = '/home/kalonitp/pseudo/',
   outdir='t/',
   lelfield=.true.,
   nberrycyc=1,
/
 &system
   ibrav = 4, a=3.86, b=3.86,
   c=15,cosac=0.0, cosbc=0.0, cosab=-0.5
   nat=2, ntyp=1,
   ecutwfc =60,
   lspinorb=.true.
   noncolin=.true.
   starting_magnetization=0.0,
   london=.true.
/
 &ELECTRONS
   conv_thr =  1.0d-6,
   mixing_mode='local-TF'
   mixing_beta = 0.1,
   electron_maxstep=500,
   efield_cart(1)=0.d0,
   efield_cart(2)=0.d0,
   efield_cart(3)=0.001d0
/
ATOMIC_SPECIES
Si    28.0855     Si.rel-pbe-n-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
Si      -0.001668794  -0.003337587   0.007516957
Si       0.331668794   0.663337587   0.037483043
K_POINTS AUTOMATIC
8 8 1 0 0 0
 ************************************************************************

nscf input

&control
   calculation='nscf',
   restart_mode='from_scratch',
   prefix='C',
   pseudo_dir = '/home/kalonitp/pseudo/',
   outdir='t/',
   lelfield=.true.,
   nberrycyc=1,
   gdir=3
/
 &system
   ibrav = 4, a=3.86, b=3.86,
   c=15,cosac=0.0, cosbc=0.0, cosab=-0.5
   nat=2, ntyp=1,
   ecutwfc =60,
   lspinorb=.true.
   noncolin=.true.
   starting_magnetization=0.0,
   london=.true.
/
 &ELECTRONS
   conv_thr =  1.0d-6,
   mixing_mode='local-TF'
   mixing_beta = 0.1,
   electron_maxstep=500,
   efield_cart(1)=0.d0,
   efield_cart(2)=0.d0,
   efield_cart(3)=0.001d0
/
ATOMIC_SPECIES
Si    28.0855     Si.rel-pbe-n-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
Si      -0.001668794  -0.003337587   0.007516957
Si       0.331668794   0.663337587   0.037483043
K_POINTS crystal_b
4
0 0 0 40
0.333333333 0.333333333 0 20
0.5 0.0 0 30
0.0 0.0 0.0 40

Best, Kaloni

PhD Fellow

King Abdullah University of Science and Technology (KAUST)

Thuwal 23955-6900, KSA

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3254-WS04

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