Non-collinear VASP compilation
Posted: Wed Oct 14, 2015 12:45 am
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?
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?