Noncollinear calculation and MAGMOM tag
Posted: Fri Apr 26, 2013 10:26 am
Sir,
I have a POSCAR file with 32 atoms with 3 different types of atoms (4 8 20)
The non-spin, spin-polarized calculations run quite well.
If I use the tags in the INCAR
LMAXMIX= 6
VOSKOWN= 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LREAL = AUTO
NPAR = 4
ISYM = 0
LSORBIT= .TRUE
LNONCOLLINEAR =.TRUE
for a noncollinear calculation
The job runs well even though it may not make sense as I have not used the MAGMOM tag. Now, if I put the MAGMOM tag as
MAGMOM = 0 0 -5 0 0 5 0 0 5 0 0 -5 3*8*0 3*20*0
I get an error IERR=0, N=12 found.
As suggested in the example "Tutorial 4" by Marsman, I have removed the ISPIN=2 tag.
Can anybody suggest what is the problem in the MAGMOM tag.
Thanks
Suddha
I have a POSCAR file with 32 atoms with 3 different types of atoms (4 8 20)
The non-spin, spin-polarized calculations run quite well.
If I use the tags in the INCAR
LMAXMIX= 6
VOSKOWN= 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LREAL = AUTO
NPAR = 4
ISYM = 0
LSORBIT= .TRUE
LNONCOLLINEAR =.TRUE
for a noncollinear calculation
The job runs well even though it may not make sense as I have not used the MAGMOM tag. Now, if I put the MAGMOM tag as
MAGMOM = 0 0 -5 0 0 5 0 0 5 0 0 -5 3*8*0 3*20*0
I get an error IERR=0, N=12 found.
As suggested in the example "Tutorial 4" by Marsman, I have removed the ISPIN=2 tag.
Can anybody suggest what is the problem in the MAGMOM tag.
Thanks
Suddha