[Wien] Slater's TS calculation
Michael Gurnett
michael.gurnett at kau.se
Thu Sep 22 09:33:12 CEST 2005
Forgot to mention also that you will need to use a larger unit cell as the
ionised atom should be surrounded by ground state atoms in all directions.
Michael
-----Original Message-----
From: Damian Moran <dxmoran at gmail.com>
To: wien at zeus.theochem.tuwien.ac.at
Date: Thu, 22 Sep 2005 13:27:28 +1000
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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