[Wien] Slater's TS calculation

[Damian Moran]

Dear List,

I'm looking for explicit instructions on how to run a Slater's TS
calculation. I have Googled for helpful information resources without
success. I am having particular trouble determining what changes are
required to .inc and .inst to achieve the half a core hole for
Slater's TS. I have run a trial calculation (details below) but I
doubt the veracity of my results. Pointers to explicit sources of
information or help with the example below will be greatly
appreciated.

Thanks for your time,

Damian


> cat run.struct
millerite
R   LATTICE,NONEQUIV.ATOMS   2160_R3m
MODE OF CALC=RELA unit=ang
 18.154795 18.154795  5.940167 90.000000 90.000000120.000000
ATOM  -1: X=0.65096000 Y=0.38771000 Z=0.38771000
          MULT= 3          ISPLIT= 8
      -1: X=0.38771000 Y=0.38771000 Z=0.65096000
      -1: X=0.38771000 Y=0.65096000 Z=0.38771000
Ni1        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 28.0
LOCAL ROT MATRIX:    0.0000000 0.5000000 0.8660254
                     0.0000000-0.8660254 0.5000000
                     1.0000000 0.0000000 0.0000000
ATOM  -2: X=0.77551999 Y=0.11224000 Z=0.11224000
          MULT= 3          ISPLIT= 8
      -2: X=0.11224000 Y=0.11224000 Z=0.77551999
      -2: X=0.11224000 Y=0.77551999 Z=0.11224000
S 1        NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 16.0
LOCAL ROT MATRIX:    0.0000000 0.5000000 0.8660254
                     0.0000000-0.8660254 0.5000000
                     1.0000000 0.0000000 0.0000000
   6      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       1
 0 0 1 0.0000000
 1 0 0 0.0000000
 0 1 0 0.0000000
       2
 0 1 0 0.0000000
 0 0 1 0.0000000
 1 0 0 0.0000000
       3
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
       4
 1 0 0 0.0000000
 0 0 1 0.0000000
 0 1 0 0.0000000
       5
 0 0 1 0.0000000
 0 1 0 0.0000000
 1 0 0 0.0000000
       6

<<<<<<<<<<<<<<<<<<<<<< Initial State >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>

radical2 100kpoints/run-Default> cat *in2
TOT             (TOT,FOR,QTL,EFG,FERMI)
      -9.0      66.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
TEMP     0.005          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
  0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4
-4 4  5 1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
  0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4
-4 4  5 1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
 14.          GMAX
NOFILE        FILE/NOFILE  write recprlist

radical2 100kpoints/run-Default> cat *inst
Ni
Ar 3 5
3, 2,2.0  N
3, 2,2.0  N
3,-3,3.0  N
3,-3,1.0  N
4,-1,1.0  N
4,-1,1.0  N
S
Ne 3 5
3,-1,1.0  N
3,-1,1.0  N
3, 1,1.0  N
3, 1,1.0  N
3,-2,1.0  N
3,-2,1.0  N
****
****         END of input (instgen_lapw)
radical2 100kpoints/run-Default> cat *inc
 5 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
 4 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
 0

Initial State Energy:
********** TOTAL ENERGY IN Ry =       -11515.673397

<<<<<<<<<<<<<<<<<<<<<< Final State >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>

radical2 100kpoints/run> cat *in2
TOT             (TOT,FOR,QTL,EFG,FERMI)
      -9.0      66.5 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
TEMP     0.005          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
  0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4
-4 4  5 1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
  0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4
-4 4  5 1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
 14.          GMAX
NOFILE        FILE/NOFILE  write recprlist

radical2 100kpoints/run> cat *inst
Ni
Ar 3 5
3, 2,2.0  N
3, 2,2.0  N
3,-3,3.0  N
3,-3,1.0  N
4,-1,1.0  N
4,-1,1.0  N
S
Ne 3 5
3,-1,1.0  N
3,-1,1.0  N
3, 1,1.0  N
3, 1,1.0  N
3,-2,1.25 N
3,-2,1.25 N
****
****         END of input (instgen_lapw)
radical2 100kpoints/run> cat *inc
 5 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
 4 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,1.5             ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
 0

Final State Energy:
********** TOTAL ENERGY IN Ry =       -11251.406377