All requests for technical support from the VASP group must be addressed to:
From Vaspwiki
Absolute beginners should start here and preferably work through the VASP workshop material.
Kind of a FAQ list of questions "How do I perform ... calculations with VASP".
May serve similar purposes as the above.
Information on assorted input parameters/files.
and validate your installation by means of .
Over the years we have held several entry level VASP workshops. The lecture notes and examples of these workshops are a very convenient place to start if you are a beginner and might also be usefull if you are not. Below we have listed a few of the most suitable:
VASP workshop, Vienna, Austria (2003):
VASP workshop at the Institut des Matériaux Jean Rouxel (IMN), Nantes, France (2012):
Below you find links to pages that present clearcut procedures describing how to do specific calculations:
As a minimal setup, VASP requires the user to prepare the following input files:
, , , and .
If present (in the directory were the calculation runs) the following
of previous runs may be read as restart information:
Some specific features of VASP require additional
from previous runs to be present:
The main output file of VASP is the
Here we can link to postprocessing programs and script, visualization tools, etc etc.
Here we should place links to lectures and presentations and articles that concern VASP.
If you have questions or run into trouble, please have a look and/or post a question at the .
Requests for support from the VASP group are to be directed WITHOUT EXCEPTION to the official VASP email address: .
Please note: we offer support on a courtesy base only, not as a contractual service.
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历史上的今天
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&&&&&&&&&&&&&&& 转自小木虫，略有增减
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{list wl as x}{/list}小木虫 --- 500万硕博科研人员喜爱的学术科研平台
&&查看话题
我对VASP中outcar文件的一点感觉
以前用过abinit,前段时间转向vasp,发现outcar文件有几点缺憾，1.怎么就没有给出空间群呢，这么重要的信息居然就是不给，还动不动出来Got some problem with cell dimensions警告,不知道是不是vasp在对称性识别上有不足.2. outcar文件真的可以不用那么长的，啰嗦，不同k,不同能级的能量最好是在必要时才全部输出，大多数是没必要都输出的。这两点比abinit缺少人情味。
只给了点群
我觉得也是这样
是哪个参数呢，
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随时随地聊科研[转]VASP&OUTCAR文件中的关键字介绍
2&&& write-flag
normal or accurate (medium, high low for compatibility)
job&& : 0-new&
1-cont& 2-samecut
11&&& charge:
1-file 2-atom 10-const
polarized calculation?
&& LNONCOLLINEAR
T non collinear calculations
&& LSORBIT
T&&& spin-orbit
1&&& electr:
0-lowe 1-rand& 2-diag
F&&& aspherical
Exc in radial PAW
METAGGA=&&&&&
non-selfconsistent MetaGGA calc.
&Electronic Relaxation 1
=& 500.0 eV& 36.75
Ry&&& 6.06
a.u.& 36.46 36.46 36.46*2*pi/ulx,y,z
initial cutoff
=& 644.9 eV& augmentation charge
60;&& NELMIN=&
2; NELMDL=
# of ELM steps
&& EDIFF& =
0.1E-05&& stopping-criterion for
T&&& real-space
projection
LCOMPAT=&&&&&
F&&& compatible
to vasp.4.4
&& GGA_COMPAT& =
compatible to vasp.4.4-vasp.4.6
LMAXPAW&&&&
= -100 max onsite density
LMAXMIX&&&&
=&&& 4 max
onsite mixed and CHGCAR
VOSKOWN=&&&&&
1&&& Vosko Wilk
Nusair interpolation
=&& -0.00040&
-0.00040& -0.00040
&Ionic relaxation
&& EDIFFG =
0.1E-04&& stopping-criterion for
0&&& number of
steps for IOM
1;&& KBLOCK
1&&& inner
outer block
-1&&& ionic
relax: 0-MD 1-quasi-New 2-CG
0&&& steps in
history (QN), initial steepest desc. (CG)
2&&& stress and
relaxation
prediction:& 0-non 1-charg 2-wave 3-comb
0&&& 0-nonsym
1-usesym 2-fastsym
Harris-Foulkes like correction to forces
&& POTIM& =
time-step for ionic-motion
0.0&&& initial
temperature
0.0;&& TEEND&
=&& 0.0 temperature during
-3.00&&& Nose
mass-parameter (am)
&& estimated Nose-frequenzy
(Omega)&& =&
0.10E-29 period in steps =****** mass=&
-0.914E-26a.u.
&& SCALEE =
1.0000&&& scale
energy and forces
256;&& APACO& =
16.0& distance and # of slots for P.C.
PSTRESS=&&& 0.0
pullay stress
& Mass of Ions in am
&& POMASS =&
12.01& 1.00 58.93
& Ionic Valenz
1.00& 9.00
& Atomic Wigner-Seitz radii
=& -1.00 -1.00 -1.00
& virtual crystal weights
1.00& 1.00
48.0000&&& total
number of electrons
NUPDOWN=&&&&&
-1.0000&&& fix
difference up-down
&DOS related values:
EMAX&& =-10.00&
energy-range for DOS
0;&& SIGMA&
broadening in eV -4-tet -1-fermi 0-gaus
&Electronic relaxation 2 (details)
T&&& sub-space
diagonalisation (order eigenvalues)
LSUBROT=&&&&&
T&&& optimize
rotation matrix (better conditioning)
0&&& 0=normal
1=particle mesh
&& IRESTART
restart 2=restart with 2 vectors
&& NREBOOT&
0&&& no. of
0&&& reboot
reference energy to select bands
4&&& mixing-type
and parameters
AMIX_MAG =&&
1.60;&& BMIX_MAG
INIMIX=&& 1;&
MIXPRE=&& 1
&Intra band minimization:
&& WEIMIN =
0.0000&&&&
energy-eigenvalue tresh-hold
&& EBREAK =&
0.32E-08& absolut break condition
relativ break condition&
timestep for ELM
& volume/ion in
A,a.u.&&&&&&&&&&&&&&
571.43&&&&&
& Fermi-wavevector in
a.u.,A,eV,Ry&&&&
=&& 0.297481&
0.562157& 1.204043&
& Thomas-Fermi vector in
A&&&&&&&&&&&&
=&& 1.163009
&Write flags
T&&& write
T&&& write
F&&& write
LOCPOT, total local potential
F&&& write
LOCPOT, Hartree potential only
F&&& write
electronic localiz. function (ELF)
11&&& 0 simple,
1 ext, 2 COOP (PROOUT)
&Dipole corrections
F&&& monopole
corrections only (constant potential shift)
F&&& correct
potential (dipole corrections)
0&&& 1-x, 2-y,
3-z, 4-all directions
&& EPSILON=&
1.0000000 bulk dielectric constant
&Exchange correlation treatment:
8&&& internal
setting for exchange type
VOSKOWN=&&&&&
1&&& Vosko Wilk
Nusair interpolation
&& LHFCALC
F&&& Hartree
Fock is set to
&& LHFONE&
F&&& Hartree
Fock one center treatment
=&&& 0.0000
exact exchange contribution
&Linear response parameters
LEPSILON=&&&&
F&&& determine
dielectric tensor
Hartree local field effects (RPA)
&& LNABLA&
F&&& use nabla
operator in PAW spheres
F&&& velocity
operator in full k-point grid
LINTERFAST=&& F&
fast interpolation
&& KINTER&
0&&& interpolate
to denser k-point grid
&& CSHIFT&
=0.1000&&&
complex shift for real part using Kramers Kronig
&& OMEGAMAX=&
-1.0&&& maximum
=&&& 0.100
relaxation time in fs
&Orbital magnetization related:
ORBITALMAG=&&&&
F& switch on orbital magnetization
F& perturbation theory with respect to B
=& 0.001000& dq finite difference
perturbation B field
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