vasp.incar

Implementation level

Type	Status
CML extraction template
HTML5 representation

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*=&#123;1_50F,v:ldauu&#125;\s*#?.*</record>
        </template>  <template pattern="\s*LDAUL\s*.*" endPattern=".*" endPattern2="~">    <record>\s*LDAUL\s*=&#123;1_50I,v:ldaul&#125;\s*#?.*</record>
        </template>  <template pattern="\s*LDAUJ\s*.*" endPattern=".*" endPattern2="~">    <record>\s*LDAUJ\s*=&#123;1_50F,v:ldauj&#125;\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*&#123;I,v:vdwversion&#125;\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" />