Dear Colleagues,
I compiled the last VASP release, 5.3.5, using the flags appropriate for spin-orbit calculations (i.e. not using the -DNGZhalf and -DwNGXhalf precompiler options.). When I run the example
http://cms.mpi.univie.ac.at/wiki/index. ... _monolayer (all files taken from there)
the code sec faults just after entering the main loop (I have use "-check bounds" as compiler flag here):
------------------------------------
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
forrtl: severe (408): fort: (2): Subscript #4 of the array PAR has value 1 which is greater than the upper bound of 0
Image PC Routine Line Source
vasp_sequential_F 00000000019DBBA0 Unknown Unknown Unknown
vasp_sequential_F 0000000000B16CF7 Unknown Unknown Unknown
vasp_sequential_F 00000000011F9708 Unknown Unknown Unknown
------------------------------------
The non-spin orbit (collinear) versions of the code seems to work fine. So I don't have the feeling that it is a compilation issue (but I am not sure).
Before I dig deeper..., has anybody success running SO calculations with the last version?
Best,
Gabriel
Spin_Orbit Calculation
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Re: Spin_Orbit Calculation
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