[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  
[08][18]|iggachk=0,idsprs0=0,idsprsl=0,idsprsi=0,idsprsv=0  
[09][19]| 2  
[10][20]|**********************************  
[11][21]|Cu  29    7    8  421  2.150000   .023  
[12][22]|  
[13][23]| 1,force =F,nlo= 0,llo=  
[14][24]|   .000000   .000000   .000000  1.000000  
[15][25]|**********************************  
[16][26]|Cu  29    7    8  421  2.150000   .023  
[17][27]|  
[18][28]| 2,force =T,nlo= 0,llo=  
[19][29]|  .500000   .500000  3.050000  1.000000  
[20][30]|   .500000   .500000 -3.050000  1.000000  
[21][31]|**********************************  
[22][32]| 10.500000 10.000000  
[23][33]|vchk=F,cdinf=F,pot8=F,gw=0,numbands=  0  
[24][34]|lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=F  
[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  
[32][42]|frcor=F,slice=F,ctail=F,disp=F,kcrel=0,u2f=F,f2u=F,bmt=F  
[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  
[37][47]|  
[38][48]|iplot=F,score=F,plpot=F,band=F  
[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  
ALTERNATIVELY  
[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

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)

a1 (,a2)

- 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

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].

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

ntype =[0-99] number of atom types

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]

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

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

gmax         cutoff for PW-expansion of potential & density  ( > 2*kmax)
 gmaxxc       cutoff for PW-expansion of XC-potential ( > 2*kmax, < gmax)

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

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

Notice that this is assumed to be < 10.

number of windows [1,2 or more]
 lepr=[0,1] energyparameters given on absolute (0) or floating (1) scale

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

kmax determines basis size

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).

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)

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

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

swsp=[T,F]    if T, generate spin-polarized density from unpolarized 
 bmu's         moments of atom-types generated if swsp=T

lflip=[T,F]   if T, flip spin-direction for selected atoms
 nflip=[-1,1]  flip spin-direction for atom-types where nflip=-1

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.

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

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

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

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 
 allowed.

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)

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

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).