Please reply anyone who may know the solution to this issue. It is very urgent and I am unable to find it anywhere.
Anxiously waiting. On Thu, Aug 30, 2018, 11:03 PM Asad Mahmood <amahm...@phys.qau.edu.pk> wrote: > 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