incar

Table of Contents

dimension
startparameters
electronic.relaxation
ionic.relaxation
exchange.correlation
atom.info
dipole
vcw
dos

Table 541. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source VASP outcar
idincar
nameINCAR parameters section
pattern\s* Dimension\sof\sarrays:\s*
endPattern\s*-{30,}\s*
xml:baseincar/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. 

<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>