[Wien] Nuclear charge shows as lowered with core hole (:NEC lines)
David Olmsted
olmsted at berkeley.edu
Mon Mar 23 16:03:46 CET 2015
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
----------------------------------
More information about the Wien
mailing list