1   pot.14.13                  | potential input file   
2   wg.cbm                     | wavefunction output file
3  -4.8  6.88  0.8  1.0        | Eref (ev), Ecut (Ryd), Smth, kinscal 
4   5  1.E-6                   | mx (number of states to be calculated) and tolerance
5   1                          | imthd (eigensolver), see table/comments below
6   100 10000 1 0              | see table/comments below
7   0                          | nwg_in, if nwg_in > 0, the following 2 lines are used
8   1                          | iwg(i), the states to be used  from input wg file
9   wg.cbm.in                  | input wg file name (keep line 7,8 even for nwg_in=0)
10  0  4  4  4 graph.R         | graph.R  
11  0  0.0 0.0 0.0 8.1258256   | ikpt,akx,aky,akz,a
12  1                          | ilocal:1,3-> local, nonlocal, nonlocal+spin-orbit 
13  atom.14.13                 | atomic coord file (formatted)
14  4.5                        | rcut
15  2                          | ntype (no. of atom types in xatom) used in non local
16  vwr.Se  34   1.0 0.0 0.64 0.93 0.93  | vwr_atom,izz,iloc,scale_ref(1:5)
17  vwr.Cd  48   1.0 0.0 0.64 0.93 0.93  | vwr_atom,izz,iloc,scale_ref(1:5)
________________________________________________________________________________
*** The first column in the lines above is just the line number, do 
*** not change the order of the lines. The meaning of each line is
*** described below.
 
*** line  1: Name of the input local potential file, which should be generated 
***          using getVLarg.x and vq.atom, from LDA calculations, etc. It contains 
***          information like n1,n2,n3 (i.e. the fourier tranformation grid). 
*** line  2: The output wavefunction files, in G space. It can be used for
***          for postprocessing or recalculation. 
*** line  3: Eref, Ecut, Smth, and kinscal, where  
***          Eref is the reference energy used in (H-E_ref)^2 for imthd=1,3,4,6
***               and (H-E_ref) for imthd=5,7. If imthd=2, Eref is not used. 
***          Ecut is the plane wave cutoff energy. This should be fixed from the
***               fitting of the empirical pseudopotential. The same energy
***               should be given in the getVLarg.x 
***          Smth is the smooth factor necessary for small Ecut. It is fixed 
***               during the EPM fitting. 
***          kinscal is the kinetic energy scaling to improve the fitting of 
***               band gap and effective mass. It is fixed during the EPM 
***               fitting.
***          Note that Ecut, Smth, kinscal are all fixed during the EPM fitting.
***          Therefore, for a given system, they should not be changed. 
*** line  4: the number of eigenstates to be calculated and the desired tolerance
***          (accuracy), i.e. the solvers stop when |<psi|H-<psi|H|psi>|psi>| <=
***          tolerance.
*** line  5: imthd, which sets the eigensolvers as follows
***          ------------------------------------------------------------------
***          imthd  algorithm               parameters in line #6
***          ------------------------------------------------------------------
***            1    (H-Eref)^2 CG           niter, nline, iprec, idump
***            2    (H-Eref) CG; Eref=0     niter, nline, iprec, idump
***            3    (H-Eref)^2 LOBPCG       niter, iprec, ideflt, iblock
***            4    (H-Eref)^2 PARPACK      niter, ncv
***            5    (H-Eref) PARPACK        niter, ncv
***            6    (H-Eref)^2 PRIMME       method, ncv_min, ncv_max, nmatvec
***            7    (H-Eref) PRIMME         method, ncv_min, ncv_max, nmatvec
***          ------------------------------------------------------------------
***          niter   : maximum number of iterations or restarts (for PARPACK)
***          nline   : line mimizations per iteration
***          iprec   : if different from 1 the preconditioner is set to 
***                    the identity matrix
***          idump   : if equal to 1 dump the wavefunctions to disk in G-space
***          ideflt  : if equal to 1 do special deflation
***          iblock  : block size
***          ncv     : maximum basis size
***          method  :
***                  = 1: DEFAULT_MIN_TIME
***                  = 2: DEFAULT_MIN_MATVECS
***                  = 0: data for the PRIMME library is read from the file
***                       escan.input.primme (since PRIMME is a multimethod
***                       eigensolver, this option enables an advanced use 
***                       of PRIMME's functionalities)
***          ncv_min : minimum basis size for restarting
***          ncv_max : maximum basis size allowed in each iteration
***          nmatvec : maximum number of matrix vector multiplications
*** line  6: See table above.
*** line  7: The number of input wavefunctions (e.g, from previous calculations).
***          If nwg_in=0 (no input wavefunction), line 8 and line 9 will not be 
***          used but they should still be kept in the input file.
*** line  8: i_1,i_2,...i_(nwg_in), the nwg_in wavefuctions in the input wavefunction
***          file. For example, it could be: 1,2,3 (if nwg_in=3). It could also be
***          2,4,5 (if nwg_in=3). This means that it will take the second, fourth
***          and fifth states from the input file as the three input wavefunctions
***          in the current calculation. Lines 7 and 8 need to be consistent, i.e.
***          if nwg_in = 3 then three numbers should be given in line 8.
*** line  9: The file name of the input wavefunction file. 
*** line 10: iflag,nav1,nav2,nav3,graph.R: 
***          If iflag=0 this line is ignored (but should still be kept in the file).
***          If iflag=1 output the wavefunction in real space. The program will not
***          do any other calculations (i.e, it will ignore imthd). In this case,
***          the wavefunction is usually read in from previous calculations 
***          (nwg_in > 0). Therefore, this is used as a postprocessor. Also,
***          the nav1,nav2,nav3 are the averaging grids in the three directions
***          of the unit cell lattice vectors. The output contains all the mx 
***          (line 4) wavefunction charges in the file graph.R, in a grid of
***          (n1/nav1, n2/nav2, n3/nav3). 
*** line 11: ikpt,akx,aky,akz,latt:
***          If ikpt=0, Gamma point calc. with akx=aky=akz=0, use Kramar 
***          doubling symmetry. 
***          If ikpt=1, no-Gamma point calc. (e.g, for band structure). 
***          akx=akx*2pi/latt. 
***          aky=aky*2pi/latt. 
***          akz=akz*2pi/latt. 
***          x,y,z are the directions of x,y,z of AL in the atomic configuration
***          (line 13) and the potential input file. For this calculation, there 
***          is no Kramar doubling. So, the calculation has both spin-up and 
***          spin-down eigenstates.
*** line 12: ilocal: 
***          If ilocal=1, no nonlocal potential. The program will ignore the 
***             lines 12-15 (i.e. the atomic configuration file does not to 
***             exist). The wavefunction has one (spin-up) component at each
***             wavevector. 
***          If ilocal=2, nonlocal potential, but no spin-orbit coupling. The 
***             wavefunction has one (spin-up) component at each wavevector. 
***             Lines 12-15 are used. 
***          If ilocal=3, nonlocal potential with spin-orbit coupling. The
***             wavefunction has two (spin-up, spin-down) components at each
***             wavevector. Lines 12-15 are used. 
*** line 13: Atomic configuration file, presumablly the same file used to generate
***          the potential (line 1). Here, the atomic local strain in column 5 
***          will not be used. 
*** line 14: The nonlocal potential is always executed in real space, using a 
***          Kleiman-Bylander form. This is the cut-off sphere radius (in atomic
***          unit Bohr) from each atom. Usually 4.5 (a.u) is good enough. For
***          high energy cutoff, planewave converged calculations, maybe 4.7,4.8
***          are needed. For low energy cutoff EPM calculation (Ecut, line 3,
***          =5, etc), rcut should be fixed with the grid points per unit
***          cell. [E.g, for a zincblend calculation, always use n1,n2,n3
***          =16,16,16 for each 8 atom cubic cell. And even better, if you can
***          fix the relative position of each atom to the grid, e.g, at the 
***          grid crossing or at the center of the grid.]
*** line 15: The number of types of atoms in the system. After this line there
***          should be nytpe lines, giving the name of the pseudopotential 
***          files for each atom type. 
*** line 16: vwr.atom,izz,scale_ref(1:5), where:
***          vwr.atom: the name of atomic pseudopotential file. See example for
***               its contents and formats. 
***          izz: the atomic number. The escan program will ignore the atomic 
***               number given inside vwr.atom. Instead, it will use the izz here
***               as the atomic number. izz must match izz in atom.config file.
***          scale_ref(1:5): additional scaling factors for the nonlocal 
***               pseudopotentials of the Kleinmen-Bylander form. 
***               scale_ref(1): for s nonlocal potential.
***               scale_ref(2): for p nonlocal potential.
***               scale_ref(3): for d nonlocal potential.
***               scale_ref(4): for p spin-orbit nonlocal potential.
***               scale_ref(5): for d spin-orbit nonlocal potential.
***          If all scale_ref=0, that means the corresponding atom has no nonlocal
***          part. Very often we set scale_ref(1:3)=0, scale_ref(5)=0, and 
***          scale_ref(4).ne.0 to introduce the spin-orbit coupling for a 
***          fitted EPM.