VASPKIT与量化软件 - INCAR
type: channel
link: http://vaspkit.cn/index.php/tag/INCAR/
items: 比较完整的INCAR模板
items: VASP输入文件的生成和检查

比较完整的INCAR模板
type: item
date: 2022-04-20T22:12:00+08:00
description: !! *** Note that some INCAR tags (ISMEAR, ISTART, ICHARG, etc.) are duplicated in the following example *** !! !-- always necessary --! ENCUT = 550.0 ! eV, ENMAX*1.3 for structural opt. ISMEAR = -5 ! 0: Gaussian, 1: MP, -5: tetrahedron ! SIGMA = 0.1 ! eV, specify this for ISMEAR=0,1. 0.1--0.2 eV. !-- calculation modes --! !! structural opt. ! NSW = 50 ! IBRION = 2 ! ISIF = 3 ! 2: fixed lattice & relax ions, 3: all opt ! EDIFFG = 0 ! +:Energy diff, -:Force, 0:stop after NSW iterations ! PSTRESS = 10.0 ! pressure in kB !! band calc. ! ISTART = 0 ! SCF orbitals are not used ! ICHARG = 11 ! SCF charge density is used (fixed) ! ISMEAR = 0 ! tetrahedron does not work for band calc. ! SIGMA = 0.1 !! input tags for LDOS calc. are shown later !-- functionals --! GGA = PE ! VOSKOWN = 1 ! when using PW91 !! HSE06. initial GGA (PBE) run is recommended before HSE calc. ! LHFCALC = .TRUE. ! HFSCREEN = 0.2 ! ICHARG = 0 ! restart from PBE orbitals ! ISTART = 1 ! restart from PBE orbitals ! PRECFOCK = Fast ! (optional) accuracy and speed control. For old versions, ENCUTFOCK = 0. ! NKRED = 2 ! (optional) lower accuracy but fast. Instead, NKREDX,NKREDY,NKREDZ can be used. !! +U parameter ! LDAU = .TRUE. ! LDAUTYPE = 2 ! LDAUL = -1 2 -1 ! l-quantum number (-1:noU, 2:d, 3:f) ! LDAUU = 0.0 5.0 0.0 ! U values (eV) ! LDAUJ = 0.0 0.0 0.0 ! J values (For LDAUTYPE=2, Ueff=U-J) ! LMAXMIX = 4 ! 4 for d-electrons, 6 for f-electrons. ! LDAUPRINT = 2 !-- spin (incl. spin-orbit coupling) --! !! no spin pol. & no SOC ISPIN = 1 !! spin pol. & no SOC ! ISPIN = 2 ! ISYM = -1 ! LSORBIT = .FALSE. ! LNONCOLLINEAR = .FALSE. ! ICHARG = 2 ! set ICHARG=2 to use MAGMOM ! MAGMOM = 5*0.0 ! scalar, 5 atoms !! SOC calc (vasp_ncl) ! ISPIN = 2 ! ISYM = -1 ! LSORBIT = .TRUE. ! LNONCOLLINEAR = .TRUE. ! SAXIS = 0 0 1 ! quantization axis ! LORBMOM = .TRUE. !! (case 1) SOC calc using vasp_ncl after non-SOC (but spin-polarized) calc using vasp_std (i.e. use non-SOC orbitals as initial guess) ! ISTART = 1 ! NBANDS = 100 ! …

VASP输入文件的生成和检查
type: item
date: 2021-12-01T17:02:00+08:00
description: 为了成功运行VASP计算任务，我们至少需要4个文件：INCAR、POSCAR、POTCAR及KPOINTS，INCAR是告诉 VASP算什么任务，怎么算的控制文件；POSCAR是包含晶格信息，原子坐标信息和原子速度信息（MD用）的文件；POTCAR是赝势文件，也就是将内层电子用势函数表示；KPOINTS（可包含在INCAR内，不推荐省略）包含了倒易空间内K点信息，波函数会在这些点上积分得到电荷密度。 vaspkit将KPOINTS、POTCAR和INCAR文件生成整合到了功能1：VASP Input Files Generator中。 ==================== VASP Input Files Options =================== 101) Customize INCAR File 102) Generate KPOINTS File for SCF Calculation 103) Generate POTCAR File with Default Setting 104) Generate POTCAR File with User Specified Potential 105) Generate POSCAR File from cif (no fractional occupations) 106) Generate POSCAR File from Material Studio xsd (retain fixes) 107) Reformat POSCAR File in Specified Order of Elements 108) Successive Procedure to Generate VASP Files and Check 109) Submit Job Queue 下面展示怎么使用vaspkit进行一个VASP计算任务。 POSCAR一般由软件生成或者从数据库中获得，简单体系可自己搭建。本例中从数据库（http://www.catalysthub.net/）中获得**纤锌矿ZnO**的POSCAR文件（也可以下载CIF文件，然后通过`VTST`脚本`cif2pos.pl`或者`VESTA`转化成POSCAR文件，只是原子位置分数占据的问题需要注意）。在`catalysthub`中检索`ZnO`，检索结果如下所示。纤锌矿ZnO的为六方晶系，空间群为`P63mc`。因此下载第二行的POSCAR，下载的文件名为`ZnO-1811117.vasp`。置于`vaspkit.0.72/examples/ZnO_optimization`目录下。 The following shows the results (4) for: ZnO Full formula Space group HM HALL Lattice system Band gap Structure file Zn1O1 216 F-43m F -4 2 3 Cubic 0.63110 eV CIF | POSCAR | LAMMPS Zn2O2 186 P63mc P 6c -2c Hexagonal 0.73170 eV CIF | POSCAR | LAMMPS Zn1O1 225 Fm-3m -F 4 2 3 Cubic 0.71940 eV CIF | POSCAR | LAMMPS Zn1O1 221 Pm-3m -P 4 2 3 Cubic 0.00000 eV CIF | POSCAR | LAMMPS 接下来进行晶格优化得到合理的结构。将其改名为POSCAR文件。 cp -f ZnO-1811117.vasp POSCAR 我们采用vaspkit预设的INCAR组合生成所需的INCAR文件。在有POSCAR的目录下运行vaspkit,输入1选择功能VASP Input Files Generator，然后输入101选择Customize INCAR File，会得到以下的显示信息： +-------------------------- Warm Tips --------------------------+ You MUST Know What You Are Doing Some Parameters in INCAR File Neet To Be Set/Adjusted Manually +---------------------------------------------------------------+ ======================== INCAR Options ========================== ST) Static-Cal…