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Commit 893ef864 authored by Gregor Michalicek's avatar Gregor Michalicek
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Add inpfile.md

parent e5999c6a
# Input
In the following a short sketch on the old inp file is provided:
# Description of an example "inp" file
Note that we use atomic units, i.e. the length is in Bohr-radii (1 a.u. = 0.5291772108(18) Å) and the energy is in Hartree: 1 htr = 2 Ry = 27.2113845(23) eV. For bulk or film calculations, the energy zero is the average interstitial potential or the vacuum energy, respectively.
## The inp file
[01][11]|strho=T,film=T,dos=F,isec1=99,ndir= 0,secvar=F
[02][12]|Cu 3l tests
[03][13]|squ p4m ,invs=T,zrfs=T,invs2=T,jspins=1,l_noco=F,l_J=F
[04][14]| 4.82381
[05][15]| 12.000000 15.000000 1.000000
[06][16]|rpbe non-tivistic
[07][17]|igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng= -.100D-11
[09][19]| 2
[11][21]|Cu 29 7 8 421 2.150000 .023
[13][23]| 1,force =F,nlo= 0,llo=
[14][24]| .000000 .000000 .000000 1.000000
[16][26]|Cu 29 7 8 421 2.150000 .023
[18][28]| 2,force =T,nlo= 0,llo=
[19][29]| .500000 .500000 3.050000 1.000000
[20][30]| .500000 .500000 -3.050000 1.000000
[22][32]| 10.500000 10.000000
[23][33]|vchk=F,cdinf=F,pot8=F,gw=0,numbands= 0
[25][35]| 8 8
[26][36]| 1 0
[27][37]|Window # 1
[28][38]| -1.00000 0.20000 33.00000
[29][39]| 3.80000
[30][40]|gauss=F .0020 tria=F
[31][41]| 0.00000 0.00000,l_soc=F,spav=F,off=F,01
[33][43]|itmax= 8,maxiter= 19,imix= 7,alpha= 0.10,spinf= 1.00
[34][44]|swsp=F 0.00 0.00
[35][45]|lflip=F 1 1
[36][46]|vacdos=F,layers= 1,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
[39][49]| 0 .000000 .000000,nnne= 0,pallst=F
[40][50]|xa= 2.00000,thetad= 300.00000,epsdisp= .00010,epsforce= .00010
[41][51]|relax 000 001
[42][52]|emin_dos= -0.50000,emax_dos= 0.50000,sig_dos= 0.01500
[43][53]|nkpt= 20
[44][54]|nqpt= 200
[43][53]|nkpt= 20,nx=06,ny=06,nz=06,gamma=F
[44][54]|nqpt= 200,qx=06,qy=06,qz=06
strho =[T,F] if true, a starting-density is generated
film =[T,F] selects film (T) or bulk (F) calculations
dos =[T,F] generate dos-output file dosinp and stops
isec1 =[0-99] iterative diagonalization used after iteration# isec1
ndir =[0-5] if dos=T and ndir>0, calculate symmetry information for
bandstructures; indicates which symmetry operations to use.
In version 22o and higher this has new behaviour!!!!!!
secvar=[T,F] non-spherical Hamiltonian treated in second variation
[(2)][57] Title and/or comment line
latnam=[squ,p-r,c-r,hex,hx3,...] selects type of lattice
spgrp =[p4m ,pmm ,cmm ,p3m1,...] selects space-group
invs =[T,F] T, if the system has inversion-symmetry
zrfs =[T,F] T, if the system has z-reflection symmetry
invs2 =[T,F] T, if the vacuum planes have 2-dimensional inversion-s.
jspins=[1,2] numer of spins: paramagnetic (1) or magnetic (2) calculation
l_noco=[T,F] T, if non-collinear calculation (prepare file 'nocoinp')
l_J=[T,F] T for a calculation of Heisenberg Jij parameters (goes with l_noco=T)
[(4)][59] in-plane lattice constant(s) (alternatively the bravais lattice matrix can be given)
a1 (,a2)
[(5)][60] c-axis
- in case of bulk -
c-axis lattice constant
c-axis lattice constant
scale scaling factor for all lattice constants & z-coordinates
- in case of film -
dvac vacuum boundary (for film=T, otherwise dvac=dtild)
dtild z-boundary for 3D-planewave box ( > dvac !)
scale scaling factor for all lattice constants & z-coordinates
[(6)][62] Exchange Correlation Potential settings
xc-potential=[x-a, mjw, [![Symbol - externer Link][64]pz][64], [![Symbol - externer Link][65]bh][65], wign, hl, [![Symbol - externer Link][66]vwn][66], xal, [![Symbol - externer Link][67]l91][67], [![Symbol - externer Link][68]pw91][68], [![Symbol - externer Link][69]pbe][69], [![Symbol - externer Link][70]rpbe][70], [![Symbol - externer Link][71]Rpbe][71]]
relativistic ... uses relativistic corrections of [![Symbol - externer Link][72]MacDonnald-Vosko][72].
Please note that relativistic corrections in conjunction with the GGA are currently not implemented.
igrd =[0,1] igrd=0: no gradient correction
lwb =[T,F] use White & Bird trick (disabled)
ndvgrd=[2,4,6] grid partition for calculation of derivatives
idsprs=[0,1] general GGA print-switch
chng = lowest allowed density value to before stop
[(8)][73] various GGA print-switches
ntype =[0-99] number of atom types
[(10)][75] separator
[(11)][76] Atom
Name of atom type [Va, H,...,Lw]
Nuclear Number [ 0, 1,...103]
number of core levels [typically 1,3,7,...]
l-expansion cutoff [typically 6-12]
muffin-tin gridpoints [odd number, typically > 301]
muffin-tin radius [choose non-overlapping]
logarithmic increment [for normal radii & meshes 0.02 -0.03]
[(12)][77] input line for LDA+U
number of equivalent atoms in this atom type
force =[T,F] calculate forces on this atom-type
nlo =[0-99] number of local orbitals to use
llo =[0-99],... l-values for local orbitals
[(14)][80] Positions
x,y,z coordinates of atom (x&y always in internal (relative) units, if film=F also z)
scale scales coordinates by 1/scale. If film=T, scales only x&y coordinates, if film=F also z
[(15-20)][81] same as [(10-14)][20] for the second atom type
[(21)][82] separator
[(22)][83] Planewave cutoff
gmax cutoff for PW-expansion of potential & density ( > 2*kmax)
gmaxxc cutoff for PW-expansion of XC-potential ( > 2*kmax, < gmax)
[(23)][84] logical switches
vchk =[T,F] check continuity of potential at muffin-tin & vacuum boundary
cdinf =[T,F] calculates partial charges and continuity of density
pot8 =[T,F] if T, use potential from files pottot and potcoul
gw =[0,1,2] controls the ouptut for the GW code Spex
numbands= N sets the maximal number of bands to N
[(24)][85] logical switches
lpr =[0,1] if lpr.gt.0, then also list eigenvectors on output file
form66=[T,F] gives a formatted eigenvector file (eig)
l_f =[T,F] calculate pulay-forces on atoms, otherwise only HF-force
master switch for Geometry optimizer
eonly =[T,F] if T, no eigenvectors are dumped on file 'eig'
eig66 =[T,F] if T: if 'eig' file exists use eigenvalues and -vectors from 'eig',
if 'eig' file does not exist create it and stop
soc66 =[T,F] relevant only for spin-orbit calculations with eig66=T
[(25)][87] l-cutoffs for the non-spherical Hamiltonian for all atom-types.
Notice that this is assumed to be < 10.
[(26)][89] old switches (do use with maximum care)
number of windows [1,2 or more]
lepr=[0,1] energyparameters given on absolute (0) or floating (1) scale
[(27)][90] separator for each window (lines 27 to 29 are repeated for each window)
[(28)][91] Energy window
lower energy boundary for eigenvalues (in hartree units)
upper (these boundaries are not used on the Cray or if invs=F)
number of electrons in the window
[(29)][92] cutoff for Plane wave expansion of wavefunctions
kmax determines basis size
[(30)][93] Fermi energy, k-integration, weights
gauss=[T,F] use gaussian smearing for calculation of fermi-energy & weights
if gauss=F & tria =F fermi smearing is used (recommended for self-consistency)
tkb = temparature for smearing with gauss or fermi-smearing method
tria =[T,F] use triangular method (2D version of tetrahedron method).
[(31)][94] SOC switches
theta,phi angles to specify the spin-quantization axis if l_soc=T
l_soc=[T,F] use spin-orbit coupling
spav =[T,F] construct spin-orbit operator from spin-averaged potential
off =[T,F] only soc contributions from certain muffin tins are considered
(atom types are specified by binary number)
[(32)][95] more switches
frcor=[T,F] if T, use frozen core approximation
slice=[T,F] if T, calculate a slice (parameters in line (39)
ctail=[T,F] if T, make core-tail correction (reexpansion of core-tails)
disp =[T,F] if T, calculate the distance of in- and output potential
kcrel=[0,1] for 0 (1), a fully-relativistic (spin-polarized) core routine is used
u2f =[T,F] generates a formatted density/potential from unformated file f_unf
f2u =[T,F] generates unformatted files from formatted cdn_form
bmt =[T,F] generates density 'cdnbmt' with magnetization in interst. and vac. set to zero
[(33)][98] Mixing
itmax =[1-99] number of iterations done in this run
maxiter=[0-99] number of iterations used for broyden-mixing
imix =[0,3,5,7] type of mixing (straight, Broyden 1st and 2nd or Anderson)
alpha =[0.-0.99] mixing factor (if > 10.0, only mixing is performed)
spinf =[1-100.0] spin mixing factor enhancement
[(34)][99] Initial magnetic moments
swsp=[T,F] if T, generate spin-polarized density from unpolarized
bmu's moments of atom-types generated if swsp=T
[(35)][100] Flip spins
lflip=[T,F] if T, flip spin-direction for selected atoms
nflip=[-1,1] flip spin-direction for atom-types where nflip=-1
[(36)][101] Layered vacuum DOS
vacdos=[T,F] if T, in case of dos=T also the dos in the vacuum region is calculated
layers=[0-99] number of layers, in which the vacuum dos is integrated (see next line)
integ =[T,F] if T, vacuum dos is integrated also in z-direction
star =[T,F] if T, star coefficients are calculated at values of izlay for 0th (=q) to nstars-1
nstars=[0-99] number of star functions to be used (0th star is given by value of q=charge integrated in 2D)
locx, locy: four real numbers that can be used to calculate local DOS at a certain vertical position z
(or integrated in z) within a restricted area of the 2D unit cell, the corners of this area is given
by locx and locy they are defined in internal coordinates
nstm =[0-2] 0: s-Tip, 1: p_z-Tip, 2: d_z^2-Tip (following Chen's derivative rule)
tworkf= Workfunction of Tip (in hartree units) is needed for d_z^2-Orbital)
if integ=T this line defines the z_low and z_up for integration (in internal units)
otherwise the z_values of the planes are entered.
[(38)][103] Charge/ Potential plotting
iplot=[T,F] calculate a charge density plot
score=[T,F] if T, excludes the core-charge from the plot
plpot=[T,F] allows to plot the potential from potential-files
band =[T,F] simplifies the creation of band structure plots
[(39)][106] Charge density slicing
number of k-point which is used for a [slice][96] (k=0 : all k-points taken)
lower boundary for eigenvalues in the slice
upper -"-
nnne = number of eigenvalue used for the slice (nnne=0 : all eigenvalues between boundaries taken)
pallst=[T,F] set true if one plots states which lie above the fermi level
[(40)][107] Geometry optimizer
xa = mixing parameter for geometry optimizer (2. or 3. is a good choice)
thetad = debye temperature used for first geometry optimization step
epsdisp = if all displacements are < epsdisp, the program stops
epsforce= f all forces are < epsforce, the program stops
[(41)][108] Geometry optimizer
relax: for each atom-types a triple of 0's or 1's specifies if the (x,y,z)
coordinates can be relaxed; i.e. 001 means that only relaxation in z-direction is
[(42)][109] DOS output parameter
emin_dos= set lower boundary of energy window of the DOS plot
emax_dos= set upper boundary of energy window of the DOS plot
(both values only affect the plot, not the energy window of eigenvalues specified above)
sig_dos = Gaussian smearing factor used in the plot (if tetrahedron method is not used)
[(43)][110] k-points mesh (to be generated if not already existent)
nkpt = number of IBZ k-points to be generated (only very rough estimate; only used if nx/ny/nz not specified.)
nx,ny,nz = x/y/z mesh for equidistant full BZ mesh to be generated. (This is optional, see above.)
gamma = [T,F] is a optional keyword; if true a k-point set will be generated, which includes the Gamma point as the
first k-point
[(44)][111] Spin-spirals (qss) mesh, generated if not already existent
nqpt = number of IBZ qss to be generated (used only if qx/qy/qz not specified)
qx,qy,qz = x/y/z mesh for equidistant full BZ qss mesh to be generated (This is optional, see above).
[11]: #r01
[12]: #r02
[13]: #r03
[14]: #r04
[15]: #r05
[16]: #r06
[17]: #r07
[18]: #r08
[19]: #r09
[20]: #r10
[21]: #r11
[22]: #r12
[23]: #r13
[24]: #r14
[25]: #r15
[26]: #r16
[27]: #r17
[28]: #r18
[29]: #r19
[30]: #r20
[31]: #r21
[32]: #r22
[33]: #r23
[34]: #r24
[35]: #r25
[36]: #r26
[37]: #r27
[38]: #r28
[39]: #r29
[40]: #r30
[41]: #r31
[42]: #r32
[43]: #r33
[44]: #r34
[45]: #r35
[46]: #r36
[47]: #r37
[48]: #r38
[49]: #r39
[50]: #r40
[51]: #r41
[52]: #r42
[53]: #r43
[54]: #r44
[55]: #l01
[57]: #l02
[58]: #l03
[59]: #l04
[60]: #l05
[62]: #l06
[]: http://dx.doi.org/10.1103/PhysRevB.23.5048
[]: http://www.iop.org/EJ/abstract/0022-3719/5/13/012/
[]: http://www.nrcresearchpress.com/doi/abs/10.1139/p80-159
[]: http://dx.doi.org/10.1103/PhysRevB.45.13244
[]: http://dx.doi.org/10.1103/PhysRevB.46.6671
[]: http://link.aps.org/abstract/PRL/v77/p3865
[]: http://link.aps.org/abstract/PRL/v80/p890
[]: http://link.aps.org/abstract/PRB/v59/p7413
[]: http://dx.doi.org/10.1088/0022-3719/12/15/007
[72]: #l07
[73]: #l08
[74]: #l09
[75]: #l10
[76]: #l11
[77]: #l12
[79]: #l13
[80]: #l14
[81]: #l15
[82]: #l21
[83]: #l22
[84]: #l23
[85]: #l24
[87]: #l25
[89]: #l26
[90]: #l27
[91]: #l28
[92]: #l29
[93]: #l30
[94]: #l31
[95]: #l32
[98]: #l33
[99]: #l34
[100]: #l35
[101]: #l36
[102]: #l37
[103]: #l38
[106]: #l39
[107]: #l40
[108]: #l41
[109]: #l42
[110]: #l43
[111]: #l44
\ No newline at end of file
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