incar ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | VASP outcar |
| id | incar |
| name | INCAR parameters section |
| pattern | \s* Dimension\sof\sarrays:\s* |
| endPattern | \s*-{90,}\s* |
| xml:base | incar/incar.xml |
Input ​
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 192
number of dos NEDOS = 301 number of ions NIONS = 49
non local maximal LDIM = 8 non local SUM 2l+1 LMDIM = 32
total plane-waves NPLWV = 290304
max r-space proj IRMAX = 3928 max aug-charges IRDMAX= 12951
dimension x,y,z NGX = 48 NGY = 48 NGZ = 126
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 252
support grid NGXF= 96 NGYF= 96 NGZF= 252
ions per type = 12 24 3 10
NGX,Y,Z is equivalent to a cutoff of 10.27, 10.27, 9.13 a.u.
NGXF,Y,Z is equivalent to a cutoff of 20.53, 20.53, 18.27 a.u.
I would recommend the setting:
dimension x,y,z NGX = 43 NGY = 43 NGZ = 125
SYSTEM = IDM-4ring
POSCAR = CIF file
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = T aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 14.17 14.17 41.81*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 250; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 6 max onsite mixed and CHGCAR
VOSKOWN= 0 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = 0.1E-03 stopping-criterion for IOM
NSW = 600 number of steps for IOM
NBLOCK = 1; KBLOCK = 600 inner block; outer block
IBRION = 44 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.0500 time-step for ionic-motion
TEIN = ****** initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.138E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 140.12 16.00 12.01 1.00
Ionic Valenz
ZVAL = 12.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00 -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 310.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= T optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.20; BMIX = 0.00
AMIX_MAG = 0.80; BMIX_MAG = 0.00
AMIN = 0.10
WC = 100.; INIMIX= 0; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 24.49 165.24
Fermi-wavevector in a.u.,A,eV,Ry = 1.042690 1.970399 14.792291 1.087203
Thomas-Fermi vector in A = 2.177366
Write flags
LWAVE = T write WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 11 0 simple, 1 ext, 2 COOP (PROOUT)
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
LDA+U is selected, type is set to LDAUTYPE = 2
angular momentum for each species LDAUL = 3 -1 -1 -1
U (eV) for each species LDAUU = 5.5 0.0 0.0 0.0
J (eV) for each species LDAUJ = 1.0 0.0 0.0 0.0
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 0 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = 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 frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = 0.100 relaxation time in fs
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
--------------------------------------------------------------------------------------------------------
Output text ​
xml
<comment class="example.output" id="incar">
<module cmlx:templateRef="incar">
<scalar dataType="xsd:integer" dictRef="v:ispin">2</scalar>
<scalar dataType="xsd:integer" dictRef="v:energyCutoff" units="nonsi:electronvolt">500</scalar>
<scalar dataType="xsd:double" dictRef="v:ediff">0.1</scalar>
<scalar dataType="xsd:double" dictRef="v:ediffg">0.1</scalar>
<scalar dataType="xsd:integer" dictRef="v:ibrion">44</scalar>
<scalar dataType="xsd:double" dictRef="v:potim">0.0500</scalar>
<scalar dataType="xsd:double" dictRef="v:nelect">310.0000</scalar>
<scalar dataType="xsd:double" dictRef="v:nupdown">-1.0000</scalar>
<scalar dataType="xsd:integer" dictRef="v:ismear">0</scalar>
<scalar dataType="xsd:double" dictRef="v:sigma">0.05</scalar>
<scalar dataType="xsd:string" dictRef="v:ldipol">T</scalar>
<scalar dataType="xsd:integer" dictRef="v:idipol">3</scalar>
<scalar dictRef="v:ldau">true</scalar>
<scalar dataType="xsd:integer" dictRef="v:ldautype">2</scalar>
<scalar dataType="xsd:string" dictRef="v:gga">PE</scalar>
<scalar dataType="xsd:boolean" dictRef="v:lhfcalc">false</scalar>
<array dataType="xsd:integer" dictRef="cc:atomcount" size="4">12 24 3 10</array>
</module>
</comment>Template definition ​
xml
<templateList> <xi:include href="incar/dimension.xml" /> <xi:include href="incar/startparameters.xml" /> <xi:include href="incar/electronic.relaxation.xml" /> <xi:include href="incar/ionic.relaxation.xml" /> <xi:include href="incar/exchange.correlation.xml" /> <xi:include href="incar/atom.info.xml" /> <xi:include href="incar/dipole.xml" /> <xi:include href="incar/vcw.xml" /> <xi:include href="incar/dos.xml" />
</templateList>
<templateList> <template id="temperature" pattern="\s*TEIN.*" endPattern=".*" endPattern2="~"> <record id="temperature">\s*TEIN\s*={F,cc:temp}initial\stemperature.*</record> <transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:temp']" value="si:k" />
</template> <template id="potim" pattern="\s*POTIM.*" endPattern=".*" endPattern2="~"> <record id="potim">\s*POTIM\s*={F,v:potim}.*</record>
</template> <template id="ldau" pattern="\s*LDA.*is\sselected,\stype\sis\sset.*" endPattern2="~"> <record id="ldau">\s*LDA.*is\sselected,\stype\sis\sset\sto\sLDAUTYPE\s={I,v:ldautype}.*</record> <transform process="addChild" xpath="." elementName="cml:scalar" position="0" dictRef="v:ldau" value="true" />
</template>
</templateList>
<transform process="move" xpath=".//cml:scalar" to="." />
<transform process="move" xpath=".//cml:array" to="." />
<transform process="delete" xpath=".//cml:module" />