vasp.incar
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
VASP INCAR |
id |
vasp.incar |
name |
VASP INCAR |
xml:base |
topTemplate.xml |
Input
# +-----------------------------+ #
# | INCAR CeO2 | #
# | Startparameter for this run | #
# +-----------------------------+ #
SYSTEM = Ag111-Bz
ISTART = 1
ICHARG = 2
ISPIN = 1
GGA = PE
# ==> Electronic Relaxation <== #
ENCUT = 500
EDIFF = 1E-6
LREAL = AUTO
ALGO = FAST
NELM = 250
NELMIN = 8
# ==> Ionic Relaxation <== #
NSW = 400
IBRION = 1
POTIM = 0.2
EDIFFG = 1E-3
# ==> DOS related values <== #
ISMEAR = 1
SIGMA = 0.2
# ==> Other Parameters <== #
LASPH = .TRUE.
NPAR = 2
NSIM = 12
LDIPOL = .TRUE.
IDIPOL = 3
LWAVE = .FALSE.
LCHARG = .FALSE.
SYMPREC = 1E-8
LVDW = .TRUE. #switches dispersion on
VDW_VERSION= 3 #switches between 2(DFT-D2), 3(DFT-D3(zero damping)) and 4(DFT-D3(BJ-damping))
VDW_RADIUS= 40.0 #cutoff radius for considering neighboring imagecells
VDW_s6 = 1.0 #s6-scaling parameter
VDW_s8 = 0.7875 #s8-scaling factor
VDW_a1 = 0.4289 #scaling for damping function
VDW_a2 = 4.4407 #scaling for damping function
VDW_SCALING= 1.0 #for PBE
Input
# +-----------------------------+ #
# | INCAR CeO2 | #
# | Startparameter for this run | #
# +-----------------------------+ #
SYSTEM = CeO2-2x2-9L-H2
ISTART = 1
ISPIN = 2
GGA = PE
# ==> Electronic Relaxation <== #
ENCUT = 500
EDIFF = 1E-5
EDIFFG = 1E-4
LREAL = Auto
NELM = 250
LMAXMIX= 6 #parameters recommended by VASP
INIMIX = 0
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG= 0.8
BMIX_MAG= 0.0001
# ==> Ionic Relaxation <== #
NSW = 400
IBRION = 1
POTIM = 0.05
# ==> DOS related values <== #
ISMEAR = 0
SIGMA = 0.05
LORBIT = 11
# ==> Other Parameters <== #
LASPH = .TRUE.
LDAU = .TRUE.
LDAUL = 3 3 -1 -1 -1
LDAUU = 5.5 5.5 0.0 0.0 0.0
LDAUJ = 1.0 1.0 0.0 0.0 0.0
NPAR = 4
LDIPOL = .TRUE.
IDIPOL = 3
IALGO = 38
# ==> NEB Comments <== #
IMAGES = 4
ISPRING = -5
SPRING = -5
SPOWER = 1
LSCALAPACK = .FALSE.
LCLIMB = .TRUE.
efirst = 0.
elast = 0.
Output text
1<comment class="example.output" id="vasp.incar">
2 <module id="vasp.incar">
3 <scalar dictRef="v:lvdw">true</scalar>
4 <scalar dataType="xsd:integer" dictRef="v:vdwversion">3</scalar>
5 </module>
6 </comment>
Output text
1<comment class="example.output" id="vasp.incar2">
2 <module id="vasp.incar">
3 <array dataType="xsd:integer" dictRef="v:ldaul" size="5">3 3 -1 -1 -1</array>
4 <array dataType="xsd:double" dictRef="v:ldauu" size="5">5.5 5.5 0.0 0.0 0.0</array>
5 <array dataType="xsd:double" dictRef="v:ldauj" size="5">1.0 1.0 0.0 0.0 0.0</array>
6 </module>
7 </comment>
Template definition
1<templateList> <template pattern="\s*LDAUU\s*.*" endPattern=".*" endPattern2="~"> <record>\s*LDAUU\s*={1_50F,v:ldauu}\s*#?.*</record>
2 </template> <template pattern="\s*LDAUL\s*.*" endPattern=".*" endPattern2="~"> <record>\s*LDAUL\s*={1_50I,v:ldaul}\s*#?.*</record>
3 </template> <template pattern="\s*LDAUJ\s*.*" endPattern=".*" endPattern2="~"> <record>\s*LDAUJ\s*={1_50F,v:ldauj}\s*#?.*</record>
4 </template> <template pattern="\s*LVDW\s*=\s*\.TRUE\.\s*#?.*" endPattern=".*" endPattern2="~"> <transform process="addChild" xpath="." elementName="scalar" value="true" dictRef="v:lvdw" />
5 </template> <template pattern="\s*VDW_VERSION\s*=.*" endPattern=".*" endPattern2="~"> <record>\s*VDW_VERSION\s*=\s*{I,v:vdwversion}\s*#?.*</record>
6 </template>
7 </templateList>
8<transform process="move" xpath="//cml:scalar" to="." />
9<transform process="move" xpath="//cml:array" to="." />
10<transform process="delete" xpath="//cml:module" />
11<transform process="delete" xpath="//cml:list" />