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Spin-orbit coupling in VASP.4.6.31
Posted: Mon Feb 26, 2007 10:04 am
by vasp
I would like to include spin-orbit coupling in my calculations and I put LSORBIT= .TRUE. in the INCAR file. However, the program stops with the message 'ERROR: non collinear calculations require that VASP is compiled
without the flag -DNGXhalf and -DNGZhalf'. ' If I remove these flags and recompile, I find the same error message. Can someone advise me ? Thanks in advance !
Best regards,
Marko
Spin-orbit coupling in VASP.4.6.31
Posted: Mon Feb 26, 2007 2:41 pm
by vasp
I realize that I should have used command 'make clean' before recompilation. Anyway, this forum seems to be very nice!
Marko
Re: Spin-orbit coupling in VASP.4.6.31
Posted: Fri Sep 24, 2021 10:01 pm
by venkatarohit_punyapu
Hi, I have the same issue. How did you manage to delete the flags?
Re: Spin-orbit coupling in VASP.4.6.31
Posted: Thu Sep 30, 2021 9:17 am
by andreas.singraber
Hi!
Please note that this thread is ~14 years old, the original poster will most likely not reply. Which version of VASP are you actually using? In newer versions (starting somewhere from 5.2 to 5.4) it is not necessary to set any of the flags
-DwNGZhalf,
-DNGZhalf,
-DwNGXhalf or
-DNGXhalf manually, they will be set automatically by the makefile when building the targets
std,
gam, or
ncl. Also
has been replaced by
which completely removes the build directories and will provide the best way to start building from scratch.
Best,
Andreas Singraber