VASP
Usage-Vasp：
usage: matflow vasp [-h] [-r {0,1,2,3,4,5,6,7}] [-d DIRECTORY] (--xyz XYZ | --cif CIF | --xsd XSD | --xsf XSF) [--pot POT] [--runopt {gen,run,genrun}] [--auto {0,1,2,3}] [--prec {Normal,Accurate,A,N}] [--ncore NCORE] [--encut ENCUT] [--ediff EDIFF] [--kpoints-mp KPOINTS_MP [KPOINTS_MP ...]] [--kpoints-mp-scf KPOINTS_MP_SCF [KPOINTS_MP_SCF ...]] [--kpoints-mp-nscf KPOINTS_MP_NSCF [KPOINTS_MP_NSCF ...]] [--kpath-manual KPATH_MANUAL [KPATH_MANUAL ...]] [--kpath-file KPATH_FILE] [--kpath-intersections KPATH_INTERSECTIONS] [--ismear ISMEAR] [--sigma SIGMA] [--ivdw {0,11,12,21,202,4}] [--lorbit {0,1,2,5,10,11,12}] [--loptics {TRUE,FALSE}] [--ispin {1,2}] [--magmom MAGMOM [MAGMOM ...]] [--lnoncollinear {T,F,.TRUE.,.FALSE.}] [--lsorbit {T,F,.TRUE.,.FALSE.}] [--lhfcalc {T,F,.TRUE.,.FALSE.}] [--hfscreen {0.3,0.2}] [--lsubrot {T,F,.TRUE.,.FALSE.}] [--nsw NSW] [--ediffg EDIFFG] [--ibrion {-1,0,1,2,3,5,6,7,8,44}] [--isif {0,1,2,3,4,5,6,7}] [--potim POTIM] [--algo {N,D,V,F}] [--ialgo {5,6,7,8,38,44,46,48}] [--addgrid {.TRUE.,.FALSE.,T,F}] [--isym {-1,0,1,2,3}] [--lreal {T,F,.TRUE.,.FALSE.,O,On,A,Auto}] [--lwave {T,F,.TRUE.,.FALSE.}] [--lcharg {T,F,.TRUE.,.FALSE.}] [--lelf {T,F,.TRUE.,.FALSE.}] [--iopt {0,1,2}] [--lclimb {T,F}] [--spring SPRING] [--nimage NIMAGE] [--images IMAGES [IMAGES ...]] [--supercell-n SUPERCELL_N [SUPERCELL_N ...]] [--na NA] [--stepa STEPA] [--nc NC] [--stepc STEPC] [--selective-dynamics {True,False,T,F}] [--mpi MPI] [--server {pbs,llhpc,lsf_sz}] [--jobname JOBNAME] [--nodes NODES] [--ppn PPN] [--partition PARTITION] [--ntask NTASK] [--stdout STDOUT] [--stderr STDERR]optional arguments:
-h, --help show this help message and exit-r {0,1,2,3,4,5,6,7}, --runtype {0,1,2,3,4,5,6,7}
choices of runtype. 0->static_run; 1->optimization; 2->cubic-cell; 3->hexagonal-cell; 4->tetragonal-cell; 5->neb; 6->vasp-phonon; 7->phonopy-d DIRECTORY, --directory DIRECTORY
Directory for the running.--xyz XYZ The xyz structure file with the second line specifying
the cell parameter--cif CIF The cif structure file
--xsd XSD The xsd structure file--xsf XSF The xsf structure file
--pot POT specify the path to the POTCAR, default is ./. if you pass 'auto' to it, matflow will build the POTCAR foryou(need simple configuration, see manual) --runopt {gen,run,genrun} Generate or run or both at the same time. --auto {0,1,2,3} auto:0 nothing, 1: copying files to server, 2: copying and executing, 3: pymatflow run inserver with direct submit, in order use auto=1, 2, you must make sure there is a working ~/.pymatflow/server_[pbs|llhpc].conf --prec {Normal,Accurate,A,N} PREC, default value: Normal --ncore NCORE NCORE determines the number of compute cores that work on an individual orbital --encut ENCUT ENCUT, default value: 300 eV --ediff EDIFF EDIFF, default value: 1.0e-4 --kpoints-mp KPOINTS_MP [KPOINTS_MP ...] set kpoints like -k 1 1 1 0 0 0 --kpoints-mp-scf KPOINTS_MP_SCF [KPOINTS_MP_SCF ...] set kpoints like -k 1 1 1 0 0 0 --kpoints-mp-nscf KPOINTS_MP_NSCF [KPOINTS_MP_NSCF ...] set kpoints like -k 1 1 1 0 0 0 --kpath-manual KPATH_MANUAL [KPATH_MANUAL ...] set kpoints for band structure calculation manually --kpath-file KPATH_FILE set kpoints for band structure calculation manually from file --kpath-intersections KPATH_INTERSECTIONS intersection of the line mode kpoint for band calculation --ismear ISMEAR smearing type(methfessel-paxton(>0), gaussian(0), fermi-dirac(-1), tetra(-4), tetra-bloch- dorrected(-5)), default: 0 --sigma SIGMA determines the width of the smearing in eV. --ivdw {0,11,12,21,202,4} IVDW = 0(no correction), 1(dft-d2), 11(dft-d3 Grimme), 12(dft-d3 Becke-Jonson), default: None which means 0, no correction --lorbit {0,1,2,5,10,11,12} together with an appropriate RWIGS, determines whether the PROCAR or PROOUT files are written --loptics {TRUE,FALSE} calculates the frequency dependent dielectric matrix after the electronic ground state has been determined. --ispin {1,2} specifies spin polarization: 1->no spin polarized, 2->spin polarized(collinear). combine SIPIN with MAGMOM to study collinear magnetism. --magmom MAGMOM [MAGMOM ...] Specifies the initial magnetic moment for each atom, if and only if ICHARG=2, or if ICHARG=1 and the CHGCAR file contains no magnetisation density. --lnoncollinear {T,F,.TRUE.,.FALSE.} specifies whether fully non-collinear magnetic calculations are performed --lsorbit {T,F,.TRUE.,.FALSE.} specifies whether spin-orbit coupling is taken into account. --lhfcalc {T,F,.TRUE.,.FALSE.} specifies whether Hartree-Fock/DFT hybrid functional type calculations are performed --hfscreen {0.3,0.2} specifies the range-separation parameter in range separated hybrid functionals: HSE03->0.3, HSE06->0.2, must also set LHFCALC=.TRUE. --lsubrot {T,F,.TRUE.,.FALSE.} This flag can be set for hybrid functionals (HF-type calculations). --nsw NSW NSW sets the maximum number of ionic steps --ediffg EDIFFG EDIFFG, default value: 10*EDIFF --ibrion {-1,0,1,2,3,5,6,7,8,44} IBRION = 5(), 6(), 7(), 8(): refer to https://cms.mpi.univie.ac.at/wiki/index.php/IBRION for how to set the algorithm of optimization you need! --isif {0,1,2,3,4,5,6,7} ISIF = 0-7: refer to https://cms.mpi.univie.ac.at/wiki/index.php/ISIF for how to set the type of Geometri Optimization you need! --potim POTIM step width scaling (ionic relaxations), default: None = 0.015 in phonon calculation --algo {N,D,V,F} a convenient option to specify the electronic minimisation algorithm (as of VASP.4.5) and/or to select the type of GW calculations --ialgo {5,6,7,8,38,44,46,48} IALGO selects the algorithm used to optimize the orbitals.Mind: We strongly urge the users to select the algorithms via ALGO. Algorithms other than those available via ALGO are subject to instabilities. --addgrid {.TRUE.,.FALSE.,T,F} ADDGRID determines whether an additional support grid is used for the evaluation of the augmentation charges. --isym {-1,0,1,2,3} ISYM determines the way VASP treats symmetry. --lreal {T,F,.TRUE.,.FALSE.,O,On,A,Auto} LREAL determines whether the projection operators are evaluated in real-space or in reciprocal space. --lwave {T,F,.TRUE.,.FALSE.} LWAVE determines whether the wavefunctions are written to the WAVECAR file at the end of a run. --lcharg {T,F,.TRUE.,.FALSE.} LCHARG determines whether the charge densities (files CHGCAR and CHG) are written. --lelf {T,F,.TRUE.,.FALSE.} LELF determines whether to create an ELFCAR file or not. --iopt {0,1,2} chioce for optimizer: 0->vasp, 1, 2->vtst --lclimb {T,F} whether use climbing image --spring SPRING gives the spring constant between the images as used in the elastic band method --nimage NIMAGE number of image to interpolate. total image will be nimage+2. --images IMAGES [IMAGES ...] the image xyz file(--images first.xyz final.xyz) --supercell-n SUPERCELL_N [SUPERCELL_N ...] supercell for phonopy, like [2, 2, 2] --na NA number of a to run --stepa STEPA step of a in unit of Angstrom --nc NC number of c to run --stepc STEPC step of c in unit of Angstrom --selective-dynamics {True,False,T,F} whether use selective dyanmics --mpi MPI MPI command --server {pbs,llhpc,lsf_sz} type of remote server, can be pbs or llhpc or lsf_sz --jobname JOBNAME jobname on the pbs server --nodes NODES Nodes used in server --ppn PPN ppn of the server --partition PARTITION choose partition to submit job --ntask NTASK choose task number --stdout STDOUT set standard out --stderr STDERR set standard err```
案例：
计算任务设置：
matflow vasp -r 2 --cif lih.cif --encut 300 --ibrion 2 --isif 2 --kpoints-mp 3 3 3 0 0 0 -d lih-cubic在指定的
lih-cubic文件夹中自动生成输入文件，并提交任务到服务器中，要注意的是这里默认提交的是PBS类型的任务。目前支持的服务器只有吕梁天河二号和PBS集群，或者以单机模式运行。具体使用参见--server参数的帮助.结果提取
postflow vasp -r 2 -d lih-cubic就可以进行结果的提取，生成的文件统一在
lih-cubic/post-processing目录下。比如体系能量随晶格常数的变化的曲线如图所示结构转换