Add inpfile.md

docs/mkdocs/docs/v26/fleur/docs/mkdocs/docs/v26/inpfile.md

+# 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  
+    [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  
+    
+
+[(1)][55] 
+
+    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 
+
+[(3)][58] 
+
+    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. 
+
+[(7)][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
+    
+
+[(8)][73] various GGA print-switches 
+
+[(9)][74] 
+
+    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 
+
+[(13)][79] 
+
+    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)
+    
+
+[(37)][102] 
+
+    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 
+     allowed.
+    
+
+[(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