[Wien] Slater's TS calculation
Michael Gurnett
michael.gurnett at kau.se
Thu Sep 22 07:18:37 CEST 2005
I'm not sure about the change in this line
-9.0 66.5 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
I have done a few of these calculations, just place the extra 0.5 of an
electron in the case.inm file 2 column
Michael
----- Original Message -----
From: "Damian Moran" <dxmoran at gmail.com>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, September 22, 2005 5:27 AM
Subject: [Wien] Slater's TS calculation
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
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