Page 1 of 1
Error while running VPt8
Posted: Thu Jun 29, 2023 2:42 am
by subhomoy_gupta
While running a 2x2x2 bulk system of VPt8, I am encountering this error...
| |
| Error reading item MAGMOM from file INCAR. |
| Error code was IERR= 5 ... . |
Can anyone shed some light as to why I am facing this error?
Re: Error while running VPt8
Posted: Thu Jun 29, 2023 6:48 am
by fabien_tran1
As indicated on the forum posting guidelines (
forum/viewtopic.php?f=4&t=17928), you need to provide the input files. Otherwise, it is impossible to figure out what you did wrong.
Setting MAGMOM
Posted: Sun Jul 02, 2023 11:39 pm
by subhomoy_gupta
When I set MAGMOM for ferromagnetic materials, I usually write
MAGMOM = (no. of atomic species 1 in the POSCAR file)*(1.5*no. of unpaired electrons of atom1) (no. of atomic species 2 in the POSCAR file)*(1.5*no. of unpaired electrons of atom2)
My question is, ow do you set MAGMOM for a non-magnetic material?
Re: Error while running VPt8
Posted: Mon Jul 03, 2023 6:54 am
by fabien_tran1
The usage of MAGMOM is explained here:
https://www.vasp.at/wiki/index.php/MAGMOM
Non-magnetic means no magnetization and the magnetic moment are zero, i.e., "MAGMOM=NIONS*0.0" (for the noncollinear case), where NIONS is the number of atoms in the cell.