Hi, thanks for the great scripts. Now I try to run the script on a magnetic system with ISPIN=2, but it reminds me the error :AssertionError: Irreducible k-points generated by Spglib and VASP inconsistent!Try to reduce symprec, e.g. 1E-4. even though I have altered the sympre to 1E-4. And sometimes error is "Not automatic k-mesh generation in KPOINTS!".Do you have any suggestion on it?
Also, I want to know whether the correct VASP calculation process of fermi surface is:
1.Optimize structure and do scf .
2.Then generate kpoints in the format of :
k-points for fermi-surface. K-mesh of 9x9x9
1000
Reciprocal
0.0000 0.0000 0.0000 1
0.0000 0.0000 0.1111 1
0.0000 0.0000 0.2222 1
...
then do the nonscf.
I am looking forward to your response. Thank you very much.
Hi, thanks for the great scripts. Now I try to run the script on a magnetic system with ISPIN=2, but it reminds me the error :AssertionError: Irreducible k-points generated by Spglib and VASP inconsistent!Try to reduce symprec, e.g. 1E-4. even though I have altered the sympre to 1E-4. And sometimes error is "Not automatic k-mesh generation in KPOINTS!".Do you have any suggestion on it?
Also, I want to know whether the correct VASP calculation process of fermi surface is:
1.Optimize structure and do scf .
2.Then generate kpoints in the format of :
k-points for fermi-surface. K-mesh of 9x9x9
1000
Reciprocal
0.0000 0.0000 0.0000 1
0.0000 0.0000 0.1111 1
0.0000 0.0000 0.2222 1
...
then do the nonscf.
I am looking forward to your response. Thank you very much.