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&&VASP计算示例（参数设置，配置文件可下载）
VASP计算示例（参数设置，配置文件可下载）
我是菜鸟，正在深入学习vasp中。想必大家都有感觉，很多计算（比如说电子结构等）刚开始的时候，不知道如何下手。希望以下链接所展示的示例对大家有所帮助。
本想设为资源帖，系统非要我上传文件才行，唉！版主看到自行斟酌吧。
http://cms.mpi.univie.ac.at/wiki/index.php/VASP_example_calculations
内容包括如下
1 Atoms and molecules
2 Simple bulk systems
3 A bit of surface ence
4 Magnetism
5 Hybrid functionals
6 Optical properties and dielectric response
Atoms and molecules
O atom spinpolarized
O atom spinpolarized low symmetry
CO vibration
H2O vibration
CO partial DOS
H2O molecular dynamics
Simple bulk systems
fcc Si DOS
fcc Si bandstructure
cd Si volume relaxation
beta-tin Si
cd Si relaxation
fcc Ni DOS
A bit of surface science
Ni 100 surface relaxation
Ni 100 surface DOS
Ni 100 surface bandstructure
Ni 111 surface relaxation
CO on Ni 111 surface
Ni 111 surface high precision
partial DOS of CO on Ni 111 surface
vibrational frequencies of CO on Ni 111 surface
collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation
fcc Ni (revisited)
NiO LSDA+U
Spin-orbit coupling in a Fe monolayer
Spin-orbit coupling in a Ni monolayer
constraining local magnetic moments
Hybrid functionals
bandgap of Si using different DFT+HF methods
MgO optimum mixing
Si bandstructure
Optical properties and dielectric response
dielectric properties of SiC
dielectric properties of Si
bandgap of Si in GW
bandstructure of Si in GW (VASP2WANNIER90)
bandstructure of SrVO3 in GW
所有的都列在list里了。 只要有配置参数，根据你要算的东西学习借鉴就好了，
学术必备与600万学术达人在线互动！
扫描下载送金币vasp中自旋轨道耦合的计算
LSORBIT-tag
Supported as of VASP.4.5.
LSORBIT=.TRUE. switches on spin-orbit coupling and
automatically sets LNONCOLLINEAR= .TRUE.. This option works only for PAW potentials and is not
supported by ultrasoft pseudopotentials. If spin-orbit coupling is
not included, the energy does not depend on the direction of the
magnetic moment, i.e. rotating all magnetic
moments by the same angle results in principle exactly in the same
energy. Hence there is no need to define the spin quantization
axis, as long as spin-orbit coupling is not included. Spin-orbit
coupling however couples the spin to the crystal structure. Spin
orbit coupling is switched on by selecting
LSORBIT = .TRUE.
s_x s_y s_z (quantisation axis for spin)
where the default for SAXIS= (the notation
implies an infinitesimal small positive
direction). All magnetic moments are now given with
respect to the axis , where we have adopted the convention
that all magnetic moments and spinor-like quantities written or
read by VASP are given with respect to this axis. This
includes the MAGMOM line in the INCAR
file, the total and local magnetizations in the OUTCAR and PROCAR
file, the spinor-like orbitals in the WAVECAR file, and the
magnetization density in the CHGCAR file. With respect to the
cartesian lattice vectors the components of the magnetization are
(internally) given by
is the externally visible magnetic moment. Here,
is the angle between the SAXIS vector
and the cartesian vector , and
is the angle between the vector SAXIS and
the cartesian vector :
The inverse transformation is given by
It is easy to see that for the default , both angles are zero, i.e.
and . In this case, the internal representation is simply
equivalent to the external representation:
The second important case, is
and . In this case
Hence now the magnetic moment is parallel to the vector
SAXIS. Thus there are two ways to rotate the spins in an
arbitrary direction, either by changing the initial magnetic
moments MAGMOM or by changing SAXIS.
To initialise calculations with the magnetic moment parallel to
a chosen vector , it is therefore possible to either specify
(assuming a single atom in the cell)
MAGMOM = x y z
! local magnetic moment in x,y,z
! quantisation axis parallel to z
MAGMOM = 0 0 total_magnetic_moment
! local magnetic moment parallel to SAXIS
! quantisation axis parallel to vector (x,y,z)
Both setups should in principle yield exactly the same energy, but
for implementation reasons the second method is usually more
precise. The second method also allows to read a preexisting
WAVECAR file (from a collinear or non collinear run), and to
continue the calculation with a different spin orientation. When a
non collinear WAVECAR file is read, the spin is assumed to be
parallel to SAXIS (hence VASP will initially report a
magnetic moment in the z-direction only).
The recommended procedure for the calculation of magnetic
anisotropies is therefore (please check the section on
LMAXMIX ):
Start with a collinear calculation and calculate a WAVECAR and
CHGCAR file.
Add the tags
LSORBIT = .TRUE.
ICHARG = 11
! non selfconsistent run, read CHGCAR
LMAXMIX = 4
! for d elements increase LMAXMIX to 4, f: LMAXMIX = 6
! you need to set LMAXMIX already in the collinear calculation
! direction of the magnetic field
NBANDS = 2 * number of bands of collinear run
VASP reads in the WAVECAR and CHGCAR files, aligns the spin
quantization axis parallel to SAXIS, which implies that
the magnetic field is now parallel to SAXIS, and performs
a non selfconsistent calculation. By comparing the energies for
different orientations the magnetic anisotropy can be determined.
Please mind, that a completely selfconsistent calculation
(ICHARG=1) is in principle also possible with VASP, but
this would allow the the spinor wavefunctions to rotate from their
initial orientation parallel to SAXIS until the correct
groundstate is obtained, i.e. until the magnetic moment is parallel
to the easy axis. In practice this rotation will be slow, however,
since reorientation of the spin gains little energy. Therefore if
the convergence criterion is not too tight, sensible results might
be obtained even for fully selfconsistent calculations (in the few
cases we have tried this worked beautifully).
Be very careful with symmetry. We recommend to switch off
symmetry (ISYM=0) altogether, when spin orbit coupling is
selected. Often the k-point set changes from one to the other spin
orientation, worsening the transferability of the results (also the
WAVECAR file can not be reread properly if the number of k-points
changes). Additionally VASP.4.6 (and all older versions) had a bug
in the symmetrisation of magnetic fields (fixed only
VASP.4.6.23).
Generally be extremely careful, when using spin orbit coupling:
energy differences are tiny, k-point convergence is tedious and
slow, and the computer time you require might be infinite.
Additionally, this feature-- although long implemented in VASP-- is
still in a late beta stage, as you might deduce from the
frequent updates. No promise, that your results will be useful!!!
Here a small summary from the README file:
20.11.2003: The present GGA routine breaks the symmetry
slightly for non orthorhombic cells. A spherical cutoff is now
imposed on the gradients and all intermediate results in reciprocal
space. This changes the GGA results slightly (usually by 0.1 meV
per atom), but is important for magnetic anisotropies.
05.12.2003: continue... Now VASP.4.6 defaults to the old
behavior GGA_COMPAT=.TRUE., the new behavior can be
obtained by setting GGA_COMPAT=.FALSE. in the INCAR
12.08.2003: MAJOR BUG FIX in symmetry.F and paw.F: for
non-collinear calculations the symmetry routines did not work
If you have read the previous lines, you will realize that it
is recommended to set GGA_COMPAT=.FALSE. for non collinear
calculations in VASP.4.6, since this improves the numerical
precision of GGA calculations.
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