vasp.incar

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
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.

<comment class="example.output" id="vasp.incar">
        <module id="vasp.incar">
            <scalar dictRef="v:lvdw">true</scalar>
            <scalar dataType="xsd:integer" dictRef="v:vdwversion">3</scalar>
        </module>
    </comment>

Output text.

<comment class="example.output" id="vasp.incar2">
        <module id="vasp.incar">
            <array dataType="xsd:integer" dictRef="v:ldaul" size="5">3 3 -1 -1 -1</array>
            <array dataType="xsd:double" dictRef="v:ldauu" size="5">5.5 5.5 0.0 0.0 0.0</array>
            <array dataType="xsd:double" dictRef="v:ldauj" size="5">1.0 1.0 0.0 0.0 0.0</array>
        </module>
    </comment>

Template definition.

<templateList>  <template pattern="\s*LDAUU\s*.*" endPattern=".*" endPattern2="~">    <record>\s*LDAUU\s*={1_50F,v:ldauu}\s*#?.*</record>
        </template>  <template pattern="\s*LDAUL\s*.*" endPattern=".*" endPattern2="~">    <record>\s*LDAUL\s*={1_50I,v:ldaul}\s*#?.*</record>
        </template>  <template pattern="\s*LDAUJ\s*.*" endPattern=".*" endPattern2="~">    <record>\s*LDAUJ\s*={1_50F,v:ldauj}\s*#?.*</record>
        </template>  <template pattern="\s*LVDW\s*=\s*\.TRUE\.\s*#?.*" endPattern=".*" endPattern2="~">    <transform process="addChild" xpath="." elementName="scalar" value="true" dictRef="v:lvdw" />
        </template>  <template pattern="\s*VDW_VERSION\s*=.*" endPattern=".*" endPattern2="~">    <record>\s*VDW_VERSION\s*=\s*{I,v:vdwversion}\s*#?.*</record>
        </template>
    </templateList>
<transform process="move" xpath="//cml:scalar" to="." />
<transform process="move" xpath="//cml:array" to="." />
<transform process="delete" xpath="//cml:module" />
<transform process="delete" xpath="//cml:list" />