Hi,
In trying to compute spin-polarized band structure along-with turning on
spin orbit coupling for hydrogenated silicene. For this I included the
following lines in input file:
nspin = 2
starting_magnetization = 0.7
noncolin = .true
lspinorb = .true
But I get an error:
Program PWSCF v.5.2.0 starts on 30Aug2018 at 22:41:17
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 8 processors
R & G space division: proc/nbgrp/npool/nimage = 8
Waiting for input...
Reading input from standard input
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
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine iosys (1):
noncolin .and. nspin==2 are conflicting flags
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
~
I tried by removing nspin = 2 but then the bands are no longer spin
polarized. Please help.
_______________________________________________
users mailing list
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
