dft_tools/python/converters/plovasp/examples/srvo3/INCAR

ADDGRID = TRUE
ALGO = NORMAL
EDIFF = 0.00001
EDIFFG = -0.002
EMAX = 13.0
EMIN = -2.0
ENCUT = 550
ENAUG = 1100
IBRION = -1
ICHARG = 11
ISIF = 4
ISMEAR = -5
ISPIN = 1
ISYM = -1
LASPH = TRUE
LCHARG = TRUE
LDAU = False
LDAUJ = 0 1.0 0 0 0
LDAUL = -1 2 -1
LDAUTYPE = 1
LDAUU = 0 5.0 0 0 0
LDAUPRINT = 1
LMAXMIX = 6
LORBIT = 0
LREAL = False
ROPT = 1e-3 1e-3 1e-3
LWAVE = FALSE
NBANDS = 32
NEDOS = 501
NELM = 100
NELMDL = -7
NELMIN = 7
NPAR = 1
NSIM = 8
NSW = 0
POTIM = 0.4
PREC = Accurate
SIGMA = 0.1
SMASS = 0.5
SYMPREC = 1.0e-6

# Projectors
LOCPROJ = 2 : d : Hy
Added example on SrVO3 2015-12-01 13:19:24 +01:00			`ADDGRID = TRUE`
			`ALGO = NORMAL`
			`EDIFF = 0.00001`
			`EDIFFG = -0.002`
			`EMAX = 13.0`
			`EMIN = -2.0`
			`ENCUT = 550`
			`ENAUG = 1100`
			`IBRION = -1`
Fixed 'proj_shell' test suite This test suite is based on V d-projectors in SrVO3. The data have been recalculated to obtain the correct format of LOCPROJ. Also, some small but important changes are introduced to the LOCPROJ parser and class ElectronicStructure. Specifically, eigenvalues, Fermi-weights, and Fermi level are now read from LOCPROJ instead of EIGENVAL and DOSCAR. Besides, LOCPROJ now provides the value of NCDIJ instead of NSPIN. Basically, with these changes EIGENVAL and DOSCAR are no longer needed. Although corresponding parseres will remain in 'vaspio.py' they will not be used for standard operations. 2016-03-24 19:25:34 +01:00			`ICHARG = 11`
Added example on SrVO3 2015-12-01 13:19:24 +01:00			`ISIF = 4`
			`ISMEAR = -5`
			`ISPIN = 1`
			`ISYM = -1`
			`LASPH = TRUE`
			`LCHARG = TRUE`
			`LDAU = False`
			`LDAUJ = 0 1.0 0 0 0`
			`LDAUL = -1 2 -1`
			`LDAUTYPE = 1`
			`LDAUU = 0 5.0 0 0 0`
			`LDAUPRINT = 1`
			`LMAXMIX = 6`
			`LORBIT = 0`
			`LREAL = False`
			`ROPT = 1e-3 1e-3 1e-3`
			`LWAVE = FALSE`
			`NBANDS = 32`
			`NEDOS = 501`
			`NELM = 100`
			`NELMDL = -7`
			`NELMIN = 7`
			`NPAR = 1`
			`NSIM = 8`
			`NSW = 0`
			`POTIM = 0.4`
			`PREC = Accurate`
			`SIGMA = 0.1`
			`SMASS = 0.5`
			`SYMPREC = 1.0e-6`

			`# Projectors`
Fixed 'proj_shell' test suite This test suite is based on V d-projectors in SrVO3. The data have been recalculated to obtain the correct format of LOCPROJ. Also, some small but important changes are introduced to the LOCPROJ parser and class ElectronicStructure. Specifically, eigenvalues, Fermi-weights, and Fermi level are now read from LOCPROJ instead of EIGENVAL and DOSCAR. Besides, LOCPROJ now provides the value of NCDIJ instead of NSPIN. Basically, with these changes EIGENVAL and DOSCAR are no longer needed. Although corresponding parseres will remain in 'vaspio.py' they will not be used for standard operations. 2016-03-24 19:25:34 +01:00			`LOCPROJ = 2 : d : Hy`