VASP计算流程及参数设置初步总结

I.Calculation process

1.relaxation

crystal structure->POSCAR->relaxation

for non soc nscf : vasp_std

2.scf

cp * scf->cp CONTCAR POSCAR->cp 4 files scf->modify INCAR, KPOINTS->scf->CHGCAR, WAVECAR(unnecessary)->cp 4 files and CHGCAR, WAVECAR band

3.band

cp * band->modify INCAR, KPOINTS->band->vaspkit 21

for non soc nscf : vasp_ncl

totally as upon, but some parameters in INCAR should be modified

II.INCAR key parameters

1.relaxation

------------------- BASIC-----------------
SYSTEM = name
ENCUT = PAPER OR POTCAT
PREC = NORMAL(DEFAULT)
EDIFF = 1E-6(DEFAULT 1E-4)
EDIFFG = -0.01(DEFAULT EDIFF*10)
ISMEAR = 0(DEFAULT 1)
SIGMA = 0.05(DEFAULT 0.2)
LREAL = F(DEFAULT)
NSW = 100(DEFAULT 0. SAME AS IBRION = -1)
ISIF = 4(FOR 2D)
IBRION = 2
ALGO = Normal(DEDEFAULT)
ADDGRID = T(DEDEFAULT F)
LWAVE = F
LCHARG = F
---------------------MAG AND SPIN-----------
MAGMOM = PAPER(1 PER ATOM)
ISPIN = 2
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001
LORBIT = 11
------------------------LDA+U----------------
(not necessary for relaxation)
LDAU = T
LDAUTYPE = 2
LDAUL =
LDAUU =
LDAUJ =
LMAXMIX = 4/6(FOR d/f. DEFAULT 2)
---------------------CACULATION SPEED---------
LPLANE = T
NCORE = 4
LSCALU = F
NSIM = 4
(suggested by vaspwiki)

for non soc nscf : vasp_std

---------------------modify on relaxation----------

2.scf

(all have been written, just modify)
LORBIT = 11
EDIFF = 1E-8
NSW = 0
LWAVE = T
LCHARG = T
ISIF = 2
---------------------modify on scf----------

3.band

LWAVE = F
LCHARG = F
ISTART = 1
ICHAGE = 11(for non scf)
EDIFF = 1E-6

for soc nscf : vasp_ncl

---------------------modify on non soc scf----------

2.scf

LSORBIT = T(OPEN SOC)
LORBMOM = T
LNONCOLLINEAR = T(DEFAULT T,IF LSORBIT = T;ELSE DEFAULT F)
SAXIS = 0 0 1(DEFAULT)
LMAXMIX = 4/6(FOR d/f. DEFAULT 2.has been written in LDA+U)
MAGMOM = 3 PER ATOM(need modify)
ISYM = -1(DEFAULT
GGA_COMPAT= F(DEFAULT T)
LASPH = T(DEFAULT F.setting this T is important for f/3d elements energy and band calculation)
---------------------modify on non soc band----------

3.band

ISTART = 0(do not read WAVECAR from scf results,why?)

III.KPOINTS

use vaspkit
relaxation/scf:1->102->2->as vaspkit
(generally, scf needs more kpoints.)
relaxation:about 9 9 1
scf:about 17 17 1
band:mv KPATH.in KPOINTS

IV.POTCAR

use vaspkit
1->104->select
you can inquiry in potcar store before select
(especially for 稀土元素/过渡金属元素，考虑f,注意选择无价态的赝势)

V.POSCAR

relaxation:MS SCRIPTS
vaspkit 92:2D KIT , mainly 921,922,923

references:

1.基础知识
《第一性原理材料计算基础》周健 梁奇锋
INCAR Parameters 马登攀
vasp wiki
INCAR详解
learn vasp the hard way ex72
2.知乎算例模板
MnPS3 (vasp+vaspkit+origin)
GdI2
3.SOC