Use of MAGMOM-tag
Posted: Mon Jul 23, 2007 12:43 pm
Hi.
I have a question about the us of MAGMOM-tag. It is written in vasp-manual-4.6 that we need to enter the potential to the POTCAR twice for some AF calculations. And arrange the POSCAR as in below "trick".
POSCAR:
Cr: AF
2.80000
1.00000 .00000 .00000
.00000 1.00000 .00000
.00000 .00000 1.00000
1 1
Kartesisch
.00000 .00000 .00000
.50000 .50000 .50000
INCAR:
....
ISPIN=2
MAGMOM= 1 -1
>>> Suppose that I have 8 C atoms in my 2-D unit cell. And I want to impose initial magnetic moments on edge atoms. Should I try the
above trick ( enter 3 carbon potentials into one POTCAR, 3 kinds of atoms in POSCAR and MAGMOM= 2 4*0 -2) OR can I use MAGMOM= 2 0 0 0 0 0 0 -2 with only one carbon potential in POTCAR and only one kind of atom in POSCAR)
Are these two methods produce the same result ?
Thanks.
I have a question about the us of MAGMOM-tag. It is written in vasp-manual-4.6 that we need to enter the potential to the POTCAR twice for some AF calculations. And arrange the POSCAR as in below "trick".
POSCAR:
Cr: AF
2.80000
1.00000 .00000 .00000
.00000 1.00000 .00000
.00000 .00000 1.00000
1 1
Kartesisch
.00000 .00000 .00000
.50000 .50000 .50000
INCAR:
....
ISPIN=2
MAGMOM= 1 -1
>>> Suppose that I have 8 C atoms in my 2-D unit cell. And I want to impose initial magnetic moments on edge atoms. Should I try the
above trick ( enter 3 carbon potentials into one POTCAR, 3 kinds of atoms in POSCAR and MAGMOM= 2 4*0 -2) OR can I use MAGMOM= 2 0 0 0 0 0 0 -2 with only one carbon potential in POTCAR and only one kind of atom in POSCAR)
Are these two methods produce the same result ?
Thanks.