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VASP (INCAR format)

■ INCAR
-------------------------------------------------------------------------------
◇ SCF ( + spin + structure optimize)
--------------------
#ALGO = Fast
#PREC = Accurate

#For optimal performance we recommend that you set
#NPAR = 4 - approx SQRT( number of cores)
#(number of cores/NPAR must be integer)    
NPAR = 2

#spin 2, nonspin 1
ISPIN = 2

#SCF
ISMEAR = -5
SIGMA = 0.2
# IBRION, 1= RMM-DIIS  quasi-Newton, 2=conjugate-gradient=CG

#SCF OPTIMIZATION
IBRION = 1
ISIF = 3
NSW = 40

#DOS
#ISMEAR = -5
#NSW = 0
#IBRION = -1
#ICHARG = 11
#LORBIT = 11

##DOS range eV, same energy step as WIEN2k DOS
#EMIN = -10.0
#EMAX = 17.0
#NEDOS = 1001

#band dispersion
#ICHARG=11
#ISMEAR = 0
#LORBIT=11
--------------------
-------------------------------------------------------------------------------

◇ DOS
--------------------
#ALGO = Fast
#PREC = Accurate

#For optimal performance we recommend that you set
#NPAR = 4 - approx SQRT( number of cores)
#(number of cores/NPAR must be integer)    
NPAR = 2

#spin 2, nonspin 1
ISPIN = 2

#SCF
#ISMEAR = -5
#SIGMA = 0.2
# IBRION, 1= RMM-DIIS  quasi-Newton, 2=conjugate-gradient=CG

#SCF OPTIMIZATION
#IBRION = 1
#ISIF = 3
#NSW = 40

#DOS
ISMEAR = -5
NSW = 0
IBRION = -1
ICHARG = 11
LORBIT = 11

#DOS range eV, same energy step as WIEN2k DOS
EMIN = -10.0
EMAX = 17.0
NEDOS = 1001

#band dispersion
#ICHARG=11
#ISMEAR = 0
#LORBIT=11
--------------------
------------------------------------------------------------------------------
◆ Band dispersion
--------------------
#ALGO = Fast
#PREC = Accurate

#spin 2, nonspin 1
ISPIN = 2

#SCF
#ISMEAR = -5
#SIGMA = 0.2
#ICHARG = 11
# IBRION, 1= RMM-DIIS  quasi-Newton, 2=conjugate-gradient=CG

#SCF OPTIMIZATION
#IBRION = 1
#ISIF = 3
#NSW = 40

#DOS
#ISMEAR = -5
#NSW = 0
#IBRION = -1
#ICHARG = 11
#LORBIT = 11

##DOS range eV, same energy step as WIEN2k DOS
#EMIN = -10.0
#EMAX = 17.0
#NEDOS = 1001

#band dispersion
ICHARG=11
ISMEAR = 0
LORBIT=11
--------------------
◆ KPOINTS (band dispersion)
◇ FCC
--------------------
same line k point  as WIEN2k_FCC.klist_band, Primitive Brillouin Zone
20 20 40 20 10
L ! Line-mode
r ! Reciprocal
0.250 0.500 0.750 ! W
0.500 0.500 0.500 ! L

0.500 0.500 0.500 ! L
0.000 0.000 0.000 ! GAMMA

0.000 0.000 0.000 ! GAMMA
0.000 0.500 0.500 ! X

0.000 0.500 0.500 ! X
0.250 0.500 0.750 ! W

0.250 0.500 0.750 ! W
0.375 0.375 0.750 ! K
--------------------

◇ BCC
--------------------
same line k point as WIEN2k_BCC.klist_band, Primitive Brillouin Zone
40 20 20 20
L ! Line-mode
r ! Reciprocal
0.000 0.000 0.000 ! GAMMA
-0.500 0.500 0.500 ! H

-0.500 0.500 0.500 ! H
0.000 0.000 0.500 ! N

0.000 0.000 0.500 ! N
0.000 0.000 0.000 ! GAMMA

0.000 0.000 0.000 ! GAMMA
0.250 0.250 0.250 ! P
--------------------

◇ HCP
--------------------
same line k point as WIEN2k_HCP.klist_band, Primitive Brillouin Zone
20 10 20 10
L ! Line-mode
r ! Reciprocal
0.000 0.000 0.000 ! GAMMA
0.500 0.000 0.000 ! M

0.500 0.000 0.000 ! M
0.333 0.333 0.000 ! K

0.333 0.333 0.000 ! K
0.000 0.000 0.000 ! GAMMA

0.000 0.000 0.000 ! GAMMA
0.000 0.000 0.500 ! A
--------------------

◇ SC (simple cubic and super cell)
--------------------
same line k point as WIEN2k_SC.klist_band, Primitive Brillouin Zone
20 20 10 10
L ! Line-mode
r ! Reciprocal
0.500 0.500 0.500 ! R
0.000 0.000 0.000 ! GAMMA

0.000 0.000 0.000 ! GAMMA
0.500 0.000 0.000 ! X

0.500 0.000 0.000 ! X
0.500 0.000 0.500 ! M

0.500 0.000 0.500 ! M
0.500 0.000 0.000 ! GAMMA
--------------------
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