dft_tools/doc/tutorials/svo_vasp/INCAR

SYSTEM = SrVO3
NCORE = 4
LMAXMIX=6
EDIFF = 1.E-10

# DOS energy window
NEDOS = 2001

! switch off symmetries
ISYM=-1

# Smearing procedure
ISMEAR = -5

# the energy window to optimize projector channels
EMIN = 3.9
EMAX = 7.1

# use the PAW channel optimization
LORBIT=14

# project to V d
LOCPROJ = 2 : d : Pr
First part of revamping the VASP interface documentation. Rewrote the interface with VASP guid. Removed the unused doc/vasp/* files. Start for SVO VASP tutorial as ipynb 2019-12-04 01:29:09 +01:00			`SYSTEM = SrVO3`
SVO tutorial finalized, added remarks on VASP version in VASP interface guide, added CSC guide, small typo corrections in other files 2019-12-05 01:19:22 +01:00			`NCORE = 4`
			`LMAXMIX=6`
			`EDIFF = 1.E-10`
First part of revamping the VASP interface documentation. Rewrote the interface with VASP guid. Removed the unused doc/vasp/* files. Start for SVO VASP tutorial as ipynb 2019-12-04 01:29:09 +01:00
SVO tutorial finalized, added remarks on VASP version in VASP interface guide, added CSC guide, small typo corrections in other files 2019-12-05 01:19:22 +01:00			`# DOS energy window`
			`NEDOS = 2001`
First part of revamping the VASP interface documentation. Rewrote the interface with VASP guid. Removed the unused doc/vasp/* files. Start for SVO VASP tutorial as ipynb 2019-12-04 01:29:09 +01:00
			`! switch off symmetries`
			`ISYM=-1`

SVO tutorial finalized, added remarks on VASP version in VASP interface guide, added CSC guide, small typo corrections in other files 2019-12-05 01:19:22 +01:00			`# Smearing procedure`
First part of revamping the VASP interface documentation. Rewrote the interface with VASP guid. Removed the unused doc/vasp/* files. Start for SVO VASP tutorial as ipynb 2019-12-04 01:29:09 +01:00			`ISMEAR = -5`

SVO tutorial finalized, added remarks on VASP version in VASP interface guide, added CSC guide, small typo corrections in other files 2019-12-05 01:19:22 +01:00			`# the energy window to optimize projector channels`
First part of revamping the VASP interface documentation. Rewrote the interface with VASP guid. Removed the unused doc/vasp/* files. Start for SVO VASP tutorial as ipynb 2019-12-04 01:29:09 +01:00			`EMIN = 3.9`
			`EMAX = 7.1`

SVO tutorial finalized, added remarks on VASP version in VASP interface guide, added CSC guide, small typo corrections in other files 2019-12-05 01:19:22 +01:00			`# use the PAW channel optimization`
			`LORBIT=14`

			`# project to V d`
			`LOCPROJ = 2 : d : Pr`