Dear all,
When I calculate a magnetic system with no spin, It will converge quickly. But when I open ISPIN=2 and MAGMOM=3*3 8*0, it will not converge fast. What parameters and details should I pay attention to when calculating the neb of magnetic systems？
Search found 2 matches
- Mon Jun 26, 2023 8:15 am
- Forum: VTSTTools
- Topic: NEB calculations with spin
- Replies: 2
- Views: 108554
- Sun Apr 16, 2023 1:29 am
- Forum: VTSTTools
- Topic: compile vasp.6.3.0 with vtst-197
- Replies: 0
- Views: 105342
compile vasp.6.3.0 with vtst-197
Hello everyone,
when I compile vasp.6.3.0 with vtst-197 and set " ICHAIN = 1 " in INCAR file, the output of OUTCAR are following ：
VTST: version 4.1, (05/19/21)
CHAIN: initializing optimizer
OPT: Using VASP Quick-Min optimizer
CHAIN: Read ICHAIN 1
POSCAR: Si
positions in direct lattice ...
when I compile vasp.6.3.0 with vtst-197 and set " ICHAIN = 1 " in INCAR file, the output of OUTCAR are following ：
VTST: version 4.1, (05/19/21)
CHAIN: initializing optimizer
OPT: Using VASP Quick-Min optimizer
CHAIN: Read ICHAIN 1
POSCAR: Si
positions in direct lattice ...