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 #bldg3 lev 3 3254-WS04 M: +966-562604143 P.O. Box#2493
