[Wien] Nuclear charge shows as lowered with core hole (:NEC lines)
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Mar 23 16:06:12 CET 2015
This is ok. What is printed is the sum of nuclear charges - background,
so that you can more easily compare this number with that of the
electronic charge (where there is a tiny core-leakage too).
On 03/23/2015 04:03 PM, David Olmsted wrote:
> Hi,
> I am using WIEN2k_14.2 (Release 15/10/2014). I am doing a calculation with
> a half core-hole, offset by background charge, in order to model XPS.
>
> The :NEC lines in case.scf and case.scfm show:
> Al2O3_super.scf::NEC01: NUCLEAR AND ELECTRONIC CHARGE 299.50000
> 299.49192
> Al2O3_super.scf::NEC02: NUCLEAR AND ELECTRONIC CHARGE 299.50000
> 299.50000
> Al2O3_super.scf::NEC03: NUCLEAR AND ELECTRONIC CHARGE 299.50000
> 299.50000
> But the nuclear charge should be 300. (No changes in the case.struct file
> for the half core-hole.)
>
> Is this an error on my part, or an error in the calculation, or just
> something in the reporting? (I was unable to find anything on this in the
> mail archive.)
>
> case.stuct, case.inc and case.inm follow.
>
> Thanks,
> David
>
> David Olmsted
> Assistant Research Engineer
> Materials Science and Engineering
> 210 Hearst Memorial Mining Building
> University of California
> Berkeley, CA 94720-1760
>
> ------------ case.struct -----------------
>
> Al2O3_gga
>
> H LATTICE,NONEQUIV.ATOMS: 18 143
> P3
>
> RELA
>
> 9.130402 9.130402 24.917749 90.000000
> 90.000000120.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 4
> Al1 NPT= 781 R0=0.00010000 RMT= 1.7100 Z:
> 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.33333333 Y=0.66666667 Z=0.66666667
> MULT= 1 ISPLIT= 4
> Al2 NPT= 781 R0=0.00010000 RMT= 1.7100 Z:
> 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.66666667 Y=0.33333333 Z=0.33333333
> MULT= 1 ISPLIT= 4
> Al3 NPT= 781 R0=0.00010000 RMT= 1.7100 Z:
> 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.33333333 Y=0.66666667 Z=0.37066957
> MULT= 1 ISPLIT= 4
> Al4 NPT= 781 R0=0.00010000 RMT= 1.7100 Z:
> 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.33333333 Y=0.66666667 Z=0.16666667
> MULT= 1 ISPLIT= 4
> Al5 NPT= 781 R0=0.00010000 RMT= 1.7100 Z:
> 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.66666667 Y=0.33333333 Z=0.83333333
> MULT= 1 ISPLIT= 4
> Al6 NPT= 781 R0=0.00010000 RMT= 1.7100 Z:
> 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.33333333 Y=0.66666667 Z=0.87066957
> MULT= 1 ISPLIT= 4
> Al7 NPT= 781 R0=0.00010000 RMT= 1.7100 Z:
> 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -8: X=0.66666667 Y=0.33333333 Z=0.03733623
> MULT= 1 ISPLIT= 4
> Al8 NPT= 781 R0=0.00010000 RMT= 1.7100 Z:
> 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -9: X=0.66666667 Y=0.33333333 Z=0.53733623
> MULT= 1 ISPLIT= 4
> Al9 NPT= 781 R0=0.00010000 RMT= 1.7100 Z:
> 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -10: X=0.97274955 Y=0.33333333 Z=0.43533478
> MULT= 3 ISPLIT= 8
> -10: X=0.66666667 Y=0.63941622 Z=0.43533478
> -10: X=0.36058378 Y=0.02725045 Z=0.43533478
> O 1 NPT= 781 R0=0.00010000 RMT= 1.7100 Z:
> 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -11: X=0.02725045 Y=0.66666667 Z=0.26866812
> MULT= 3 ISPLIT= 8
> -11: X=0.33333333 Y=0.36058378 Z=0.26866812
> -11: X=0.63941622 Y=0.97274955 Z=0.26866812
> O 2 NPT= 781 R0=0.00010000 RMT= 1.7100 Z:
> 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -12: X=0.30608288 Y=0.00000000 Z=0.10200145
> MULT= 3 ISPLIT= 8
> -12: X=0.00000000 Y=0.30608288 Z=0.10200145
> -12: X=0.69391712 Y=0.69391712 Z=0.10200145
> O 3 NPT= 781 R0=0.00010000 RMT= 1.7100 Z:
> 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -13: X=0.36058379 Y=0.33333333 Z=0.93533478
> MULT= 3 ISPLIT= 8
> -13: X=0.66666667 Y=0.02725046 Z=0.93533478
> -13: X=0.97274954 Y=0.63941621 Z=0.93533478
> O 4 NPT= 781 R0=0.00010000 RMT= 1.7100 Z:
> 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -14: X=0.63941621 Y=0.66666667 Z=0.76866812
> MULT= 3 ISPLIT= 8
> -14: X=0.33333333 Y=0.97274954 Z=0.76866812
> -14: X=0.02725046 Y=0.36058379 Z=0.76866812
> O 5 NPT= 781 R0=0.00010000 RMT= 1.7100 Z:
> 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -15: X=0.69391712 Y=0.00000000 Z=0.60200145
> MULT= 3 ISPLIT= 8
> -15: X=0.00000000 Y=0.69391712 Z=0.60200145
> -15: X=0.30608288 Y=0.30608288 Z=0.60200145
> O 6 NPT= 781 R0=0.00010000 RMT= 1.7100 Z:
> 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -16: X=0.00000000 Y=0.00000000 Z=0.70400290
> MULT= 1 ISPLIT= 4
> Al10 NPT= 781 R0=0.00010000 RMT= 1.7100 Z:
> 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -17: X=0.00000000 Y=0.00000000 Z=0.50000000
> MULT= 1 ISPLIT= 4
> Al11 NPT= 781 R0=0.00010000 RMT= 1.7100 Z:
> 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -18: X=0.00000000 Y=0.00000000 Z=0.20400290
> MULT= 1 ISPLIT= 4
> Al12 NPT= 781 R0=0.00010000 RMT= 1.7100 Z:
> 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 3 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1
> 0-1 0 0.00000000
> 1-1 0 0.00000000
> 0 0 1 0.00000000
> 2
> -1 1 0 0.00000000
> -1 0 0 0.00000000
> 0 0 1 0.00000000
> 3
> ------------------------------ case.inm ---------------------------------
> MSR1 -0.5 YES (BROYD/PRATT, BG charge (-1 for core hole), norm)
> 0.20 mixing FACTOR for BROYD/PRATT scheme
> 1.00 1.00 PW and CLM-scaling factors
> 9999 8 idum, HISTORY
> ------------------------------ case.inc
> ------------------------------------
> 4 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 1,-1,2 ( N,KAPPA,OCCUP)
> 2,-1,2 ( N,KAPPA,OCCUP)
> 2, 1,1.5 ( N,KAPPA,OCCUP)
> 2,-2,4 ( N,KAPPA,OCCUP)
> 4 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 1,-1,2 ( N,KAPPA,OCCUP)
> 2,-1,2 ( N,KAPPA,OCCUP)
> 2, 1,2 ( N,KAPPA,OCCUP)
> 2,-2,4 ( N,KAPPA,OCCUP)
> 4 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 1,-1,2 ( N,KAPPA,OCCUP)
> 2,-1,2 ( N,KAPPA,OCCUP)
> 2, 1,2 ( N,KAPPA,OCCUP)
> 2,-2,4 ( N,KAPPA,OCCUP)
> 4 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 1,-1,2 ( N,KAPPA,OCCUP)
> 2,-1,2 ( N,KAPPA,OCCUP)
> 2, 1,2 ( N,KAPPA,OCCUP)
> 2,-2,4 ( N,KAPPA,OCCUP)
> 4 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 1,-1,2 ( N,KAPPA,OCCUP)
> 2,-1,2 ( N,KAPPA,OCCUP)
> 2, 1,2 ( N,KAPPA,OCCUP)
> 2,-2,4 ( N,KAPPA,OCCUP)
> 4 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 1,-1,2 ( N,KAPPA,OCCUP)
> 2,-1,2 ( N,KAPPA,OCCUP)
> 2, 1,2 ( N,KAPPA,OCCUP)
> 2,-2,4 ( N,KAPPA,OCCUP)
> 4 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 1,-1,2 ( N,KAPPA,OCCUP)
> 2,-1,2 ( N,KAPPA,OCCUP)
> 2, 1,2 ( N,KAPPA,OCCUP)
> 2,-2,4 ( N,KAPPA,OCCUP)
> 4 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 1,-1,2 ( N,KAPPA,OCCUP)
> 2,-1,2 ( N,KAPPA,OCCUP)
> 2, 1,2 ( N,KAPPA,OCCUP)
> 2,-2,4 ( N,KAPPA,OCCUP)
> 4 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 1,-1,2 ( N,KAPPA,OCCUP)
> 2,-1,2 ( N,KAPPA,OCCUP)
> 2, 1,2 ( N,KAPPA,OCCUP)
> 2,-2,4 ( N,KAPPA,OCCUP)
> 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 1,-1,2 ( N,KAPPA,OCCUP)
> 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 1,-1,2 ( N,KAPPA,OCCUP)
> 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 1,-1,2 ( N,KAPPA,OCCUP)
> 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 1,-1,2 ( N,KAPPA,OCCUP)
> 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 1,-1,2 ( N,KAPPA,OCCUP)
> 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 1,-1,2 ( N,KAPPA,OCCUP)
> 4 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 1,-1,2 ( N,KAPPA,OCCUP)
> 2,-1,2 ( N,KAPPA,OCCUP)
> 2, 1,2 ( N,KAPPA,OCCUP)
> 2,-2,4 ( N,KAPPA,OCCUP)
> 4 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 1,-1,2 ( N,KAPPA,OCCUP)
> 2,-1,2 ( N,KAPPA,OCCUP)
> 2, 1,2 ( N,KAPPA,OCCUP)
> 2,-2,4 ( N,KAPPA,OCCUP)
> 4 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 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
> ----------------------------------
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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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