Hello,
I've recently re-compiled VASP for non-collinear magnetism calculation. The only change I've made is disable the -DNGXhalf and -DNGZhalf In the makefile.
Before I make this change, I get error message telling me to re-compile vasp without the two flags above. This is as expected.
However, with the re-compiled VASP, the error message above disappeared, but VASP seems not be able to read triplet of moments in MAGMOM. For example, for my 32-atom system, I initialize the system with 32 triplets:
#Non-collinear magnetic parameters
ISPIN = 2
LNONCOLLINEAR=.TRUE.
MAGMOM = 1 0 0 0 1 0 0 -1 0 0 1 0 0 0 1 -1 0 0 0 0 1 -1 0 0 0 0 -1 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 1 0 0 -1 0 0 0 1 0 1 0 0 0 0 1 1 0 0 0 0 1 0 0 1 0 -1 0 0 1 0 -1 0 0 0 0 1 0 1 0 0 0 1 0 -1 0
but I got an error message as:
Error reading item 'MAGMOM' from file INCAR.
Error code was IERR=0 ... . Found N= 90 data.
It seems that VASP read the numbers one by one, instead of by triplets.
Can anyone help me with this problem?
Non-collinear VASP compilation
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Re: Non-collinear VASP compilation
for MAGMOM in a non-collinear calculation, you have to give a triplet of moments for each atom, you are correct
however it it seems that only 90 triplets were found, although you gave 96. The reason may be the following: the default string length to read
the moments is 255 characters altogether (including MAGMOM = ) any additional characters are ignored.
If this has happened in your case as well (please check your MAGMOM line in INCAR!) please
uncomment the line
#define LONGCHAR
in drdatab.F (in lib) and re-compile vasp.
then, the allowed string length is increased to 32767 characters
however it it seems that only 90 triplets were found, although you gave 96. The reason may be the following: the default string length to read
the moments is 255 characters altogether (including MAGMOM = ) any additional characters are ignored.
If this has happened in your case as well (please check your MAGMOM line in INCAR!) please
uncomment the line
#define LONGCHAR
in drdatab.F (in lib) and re-compile vasp.
then, the allowed string length is increased to 32767 characters