[Wien] Always pb with monoclinic lattice
Gregory Robert
Gregory.Robert at cea.fr
Tue Jun 17 09:33:17 CEST 2003
Dear wien user,
I always a prb with my Monoclinic C-centered with 17 atoms/cell.
I do a calculation without so and without spin polarization and 1 k
point with same El in in1, .....
After scf, i obtain theses stranges results for energy
Monoclinic C-centered with 17 atoms/cell -59387.09675 Ry/atome
P space group with 34 atoms/cell (equivalent to Monoclinic C-centered
with 17 atoms/cell ) -59387.06639 Ry/atome
fcc lattice -59388.742187 Ry/atome (with 4 irreductible k points)
I don't understand why i have a such difference in energy between theses
structures.
I don't see warning or error and condition of calculation are the same.
Best Regards
I attach last ite in scf file, in2c , in1c and struct file for P space
group with 34 atoms/cell
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WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.56 0.005 STOP 1
1 -1.38 0.010 CONT 1
1 0.30 0.000 CONT 1
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
K-VECTORS FROM UNIT:4 -7.0 1.5 emin/emax window
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TOT (TOT,FOR,QTL,EFG,FERMI)
-9.0 544.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
10. GMAX
FILE FILE/NOFILE write recprlist
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:ITE027: 27. ITERATION
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NUMBER OF ATOMS IN UNITCELL = 34
SUBSTANCE: Title
LATTICE = P
:POT : POTENTIAL OPTION 14
:LAT : LATTICE CONSTANTS= 17.55009 19.77883 14.85633 1.571 1.608 1.571
:VOL : UNIT CELL VOLUME = 5153.37080
MODE OF CALCULATION IS = RELA
NON-SPINPOLARIZED CALCULATION
ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.58878E+00
:EFG001: EFG = -13.21158 *10**21 V / m**2
V20 TOT/SRF= 2.73052 0.00364
V22 TOT/SRF= -3.45883 -0.00061
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -11.56723 -0.01212
V21M TOT/SRF= 0.00000 0.00000
-5.03529 0.00000 -11.56723 -13.21158 0.00000 0.00000
0.00000 1.88236 0.00000 0.00000 11.32922 0.00000
-11.56723 0.00000 3.15293 0.00000 0.00000 1.88236
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7068 0.0000
0.0000 0.0000 1.0000
0.7068 1.0000 0.0000
:ANG001: ANGLE WITH OLD X-AXIS = 35.3
:ETA001: ASYMM. ETA = 0.71504
ATOMNUMBER= 2 Pu1 VCOUL-ZERO = 0.58878E+00
:EFG002: EFG = -13.21158 *10**21 V / m**2
V20 TOT/SRF= 2.73052 0.00364
V22 TOT/SRF= -3.45883 -0.00061
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -11.56723 -0.01212
V21M TOT/SRF= 0.00000 0.00000
-5.03529 0.00000 -11.56723 -13.21158 0.00000 0.00000
0.00000 1.88236 0.00000 0.00000 11.32922 0.00000
-11.56723 0.00000 3.15293 0.00000 0.00000 1.88236
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7068 0.0000
0.0000 0.0000 1.0000
0.7068 1.0000 0.0000
:ANG002: ANGLE WITH OLD X-AXIS = 35.3
:ETA002: ASYMM. ETA = 0.71504
ATOMNUMBER= 3 Pu2 VCOUL-ZERO = 0.56702E+00
:EFG003: EFG = 9.54944 *10**21 V / m**2
V20 TOT/SRF= 2.64235 0.00062
V22 TOT/SRF= 0.48861 0.00207
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -8.29420 -0.00759
V21M TOT/SRF= 0.00000 0.00000
-1.03696 0.00000 -8.29420 9.54944 0.00000 0.00000
0.00000 -2.01417 0.00000 0.00000 -7.53527 0.00000
-8.29420 0.00000 3.05113 0.00000 0.00000 -2.01417
MAIN DIRECTIONS OF THE EFG -0.7835 1.0000 0.0000
0.0000 0.0000 1.0000
1.0000 0.7835 0.0000
:ANG003: ANGLE WITH OLD X-AXIS = 128.1
:ETA003: ASYMM. ETA = 0.57816
ATOMNUMBER= 4 Pu2 VCOUL-ZERO = 0.56703E+00
:EFG004: EFG = 9.54927 *10**21 V / m**2
V20 TOT/SRF= 2.64195 0.00062
V22 TOT/SRF= 0.48882 0.00207
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -8.29415 -0.00760
V21M TOT/SRF= 0.00000 0.00000
-1.03651 0.00000 -8.29415 9.54927 0.00000 0.00000
0.00000 -2.01415 0.00000 0.00000 -7.53512 0.00000
-8.29415 0.00000 3.05066 0.00000 0.00000 -2.01415
MAIN DIRECTIONS OF THE EFG -0.7835 1.0000 0.0000
0.0000 0.0000 1.0000
1.0000 0.7835 0.0000
:ANG004: ANGLE WITH OLD X-AXIS = 128.1
:ETA004: ASYMM. ETA = 0.57816
ATOMNUMBER= 5 Pu2 VCOUL-ZERO = 0.56702E+00
:EFG005: EFG = 9.54944 *10**21 V / m**2
V20 TOT/SRF= 2.64235 0.00062
V22 TOT/SRF= 0.48861 0.00207
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -8.29420 -0.00759
V21M TOT/SRF= 0.00000 0.00000
-1.03696 0.00000 -8.29420 9.54944 0.00000 0.00000
0.00000 -2.01417 0.00000 0.00000 -7.53527 0.00000
-8.29420 0.00000 3.05113 0.00000 0.00000 -2.01417
MAIN DIRECTIONS OF THE EFG -0.7835 1.0000 0.0000
0.0000 0.0000 1.0000
1.0000 0.7835 0.0000
:ANG005: ANGLE WITH OLD X-AXIS = 128.1
:ETA005: ASYMM. ETA = 0.57816
ATOMNUMBER= 6 Pu2 VCOUL-ZERO = 0.56703E+00
:EFG006: EFG = 9.54927 *10**21 V / m**2
V20 TOT/SRF= 2.64195 0.00062
V22 TOT/SRF= 0.48882 0.00207
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -8.29415 -0.00760
V21M TOT/SRF= 0.00000 0.00000
-1.03651 0.00000 -8.29415 9.54927 0.00000 0.00000
0.00000 -2.01415 0.00000 0.00000 -7.53512 0.00000
-8.29415 0.00000 3.05066 0.00000 0.00000 -2.01415
MAIN DIRECTIONS OF THE EFG -0.7835 1.0000 0.0000
0.0000 0.0000 1.0000
1.0000 0.7835 0.0000
:ANG006: ANGLE WITH OLD X-AXIS = 128.1
:ETA006: ASYMM. ETA = 0.57816
ATOMNUMBER= 7 Pu3 VCOUL-ZERO = 0.59209E+00
:EFG007: EFG = -16.25129 *10**21 V / m**2
V20 TOT/SRF= -14.00560 -0.02310
V22 TOT/SRF= 0.40111 -0.00717
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -1.39808 0.00268
V21M TOT/SRF= 0.00000 0.00000
8.48725 0.00000 -1.39808 8.56626 0.00000 0.00000
0.00000 7.68503 0.00000 0.00000 -16.25129 0.00000
-1.39808 0.00000 -16.17228 0.00000 0.00000 7.68503
MAIN DIRECTIONS OF THE EFG 1.0000 0.0565 0.0000
0.0000 0.0000 1.0000
-0.0565 1.0000 0.0000
:ANG007: ANGLE WITH OLD X-AXIS = 3.2
:ETA007: ASYMM. ETA = 0.05423
ATOMNUMBER= 8 Pu3 VCOUL-ZERO = 0.59209E+00
:EFG008: EFG = -16.25140 *10**21 V / m**2
V20 TOT/SRF= -14.00569 -0.02310
V22 TOT/SRF= 0.40112 -0.00717
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -1.39814 0.00268
V21M TOT/SRF= 0.00000 0.00000
8.48731 0.00000 -1.39814 8.56633 0.00000 0.00000
0.00000 7.68507 0.00000 0.00000 -16.25140 0.00000
-1.39814 0.00000 -16.17238 0.00000 0.00000 7.68507
MAIN DIRECTIONS OF THE EFG 1.0000 0.0565 0.0000
0.0000 0.0000 1.0000
-0.0565 1.0000 0.0000
:ANG008: ANGLE WITH OLD X-AXIS = 3.2
:ETA008: ASYMM. ETA = 0.05423
ATOMNUMBER= 9 Pu3 VCOUL-ZERO = 0.59209E+00
:EFG009: EFG = -16.25129 *10**21 V / m**2
V20 TOT/SRF= -14.00560 -0.02310
V22 TOT/SRF= 0.40111 -0.00717
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -1.39808 0.00268
V21M TOT/SRF= 0.00000 0.00000
8.48725 0.00000 -1.39808 8.56626 0.00000 0.00000
0.00000 7.68503 0.00000 0.00000 -16.25129 0.00000
-1.39808 0.00000 -16.17228 0.00000 0.00000 7.68503
MAIN DIRECTIONS OF THE EFG 1.0000 0.0565 0.0000
0.0000 0.0000 1.0000
-0.0565 1.0000 0.0000
:ANG009: ANGLE WITH OLD X-AXIS = 3.2
:ETA009: ASYMM. ETA = 0.05423
ATOMNUMBER= 10 Pu3 VCOUL-ZERO = 0.59209E+00
:EFG010: EFG = -16.25140 *10**21 V / m**2
V20 TOT/SRF= -14.00569 -0.02310
V22 TOT/SRF= 0.40112 -0.00717
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -1.39814 0.00268
V21M TOT/SRF= 0.00000 0.00000
8.48731 0.00000 -1.39814 8.56633 0.00000 0.00000
0.00000 7.68507 0.00000 0.00000 -16.25140 0.00000
-1.39814 0.00000 -16.17238 0.00000 0.00000 7.68507
MAIN DIRECTIONS OF THE EFG 1.0000 0.0565 0.0000
0.0000 0.0000 1.0000
-0.0565 1.0000 0.0000
:ANG010: ANGLE WITH OLD X-AXIS = 3.2
:ETA010: ASYMM. ETA = 0.05423
ATOMNUMBER= 11 Pu4 VCOUL-ZERO = 0.58335E+00
:EFG011: EFG = 18.89854 *10**21 V / m**2
V20 TOT/SRF= -7.47406 -0.02844
V22 TOT/SRF= 14.56697 0.01897
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.67228 0.01330
V21M TOT/SRF= 0.00000 0.00000
18.88212 0.00000 0.67228 18.89854 0.00000 0.00000
0.00000 -10.25182 0.00000 0.00000 -8.64672 0.00000
0.67228 0.00000 -8.63031 0.00000 0.00000 -10.25182
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0244 0.0000
0.0000 0.0000 1.0000
0.0244 1.0000 0.0000
:ANG011: ANGLE WITH OLD X-AXIS = 1.4
:ETA011: ASYMM. ETA = 0.08493
ATOMNUMBER= 12 Pu4 VCOUL-ZERO = 0.58335E+00
:EFG012: EFG = 18.89858 *10**21 V / m**2
V20 TOT/SRF= -7.47408 -0.02844
V22 TOT/SRF= 14.56700 0.01897
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.67235 0.01330
V21M TOT/SRF= 0.00000 0.00000
18.88216 0.00000 0.67235 18.89858 0.00000 0.00000
0.00000 -10.25183 0.00000 0.00000 -8.64674 0.00000
0.67235 0.00000 -8.63032 0.00000 0.00000 -10.25183
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0244 0.0000
0.0000 0.0000 1.0000
0.0244 1.0000 0.0000
:ANG012: ANGLE WITH OLD X-AXIS = 1.4
:ETA012: ASYMM. ETA = 0.08493
ATOMNUMBER= 13 Pu4 VCOUL-ZERO = 0.58335E+00
:EFG013: EFG = 18.89854 *10**21 V / m**2
V20 TOT/SRF= -7.47406 -0.02844
V22 TOT/SRF= 14.56697 0.01897
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.67228 0.01330
V21M TOT/SRF= 0.00000 0.00000
18.88212 0.00000 0.67228 18.89854 0.00000 0.00000
0.00000 -10.25182 0.00000 0.00000 -8.64672 0.00000
0.67228 0.00000 -8.63031 0.00000 0.00000 -10.25182
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0244 0.0000
0.0000 0.0000 1.0000
0.0244 1.0000 0.0000
:ANG013: ANGLE WITH OLD X-AXIS = 1.4
:ETA013: ASYMM. ETA = 0.08493
ATOMNUMBER= 14 Pu4 VCOUL-ZERO = 0.58335E+00
:EFG014: EFG = 18.89858 *10**21 V / m**2
V20 TOT/SRF= -7.47408 -0.02844
V22 TOT/SRF= 14.56700 0.01897
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.67235 0.01330
V21M TOT/SRF= 0.00000 0.00000
18.88216 0.00000 0.67235 18.89858 0.00000 0.00000
0.00000 -10.25183 0.00000 0.00000 -8.64674 0.00000
0.67235 0.00000 -8.63032 0.00000 0.00000 -10.25183
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0244 0.0000
0.0000 0.0000 1.0000
0.0244 1.0000 0.0000
:ANG014: ANGLE WITH OLD X-AXIS = 1.4
:ETA014: ASYMM. ETA = 0.08493
ATOMNUMBER= 15 Pu5 VCOUL-ZERO = 0.58852E+00
:EFG015: EFG = -13.39065 *10**21 V / m**2
V20 TOT/SRF= -6.93622 0.00125
V22 TOT/SRF= -9.17804 -0.00191
V22M TOT/SRF= -0.00004 0.00000
V21 TOT/SRF= 6.64983 0.02132
V21M TOT/SRF= -0.00004 0.00000
-5.17342 -0.00004 6.64983 -13.39065 0.00000 0.00000
-0.00004 13.18267 -0.00004 0.00000 0.20799 0.00000
6.64983 -0.00004 -8.00925 0.00000 0.00000 13.18267
MAIN DIRECTIONS OF THE EFG -0.8093 1.0000 0.0000
0.0000 0.0000 1.0000
1.0000 0.8093 0.0000
:ANG015: ANGLE WITH OLD X-AXIS = 129.0
:ETA015: ASYMM. ETA = 0.96894
ATOMNUMBER= 16 Pu5 VCOUL-ZERO = 0.58852E+00
:EFG016: EFG = -13.39065 *10**21 V / m**2
V20 TOT/SRF= -6.93622 0.00125
V22 TOT/SRF= -9.17804 -0.00191
V22M TOT/SRF= 0.00004 0.00000
V21 TOT/SRF= 6.64983 0.02132
V21M TOT/SRF= 0.00004 0.00000
-5.17342 0.00004 6.64983 -13.39065 0.00000 0.00000
0.00004 13.18267 0.00004 0.00000 0.20799 0.00000
6.64983 0.00004 -8.00925 0.00000 0.00000 13.18267
MAIN DIRECTIONS OF THE EFG -0.8093 1.0000 0.0000
0.0000 0.0000 1.0000
1.0000 0.8093 0.0000
:ANG016: ANGLE WITH OLD X-AXIS = 129.0
:ETA016: ASYMM. ETA = 0.96894
ATOMNUMBER= 17 Pu5 VCOUL-ZERO = 0.58852E+00
:EFG017: EFG = -13.39065 *10**21 V / m**2
V20 TOT/SRF= -6.93622 0.00125
V22 TOT/SRF= -9.17804 -0.00191
V22M TOT/SRF= -0.00004 0.00000
V21 TOT/SRF= 6.64983 0.02132
V21M TOT/SRF= -0.00004 0.00000
-5.17342 -0.00004 6.64983 -13.39065 0.00000 0.00000
-0.00004 13.18267 -0.00004 0.00000 0.20799 0.00000
6.64983 -0.00004 -8.00925 0.00000 0.00000 13.18267
MAIN DIRECTIONS OF THE EFG -0.8093 1.0000 0.0000
0.0000 0.0000 1.0000
1.0000 0.8093 0.0000
:ANG017: ANGLE WITH OLD X-AXIS = 129.0
:ETA017: ASYMM. ETA = 0.96894
ATOMNUMBER= 18 Pu5 VCOUL-ZERO = 0.58852E+00
:EFG018: EFG = -13.39065 *10**21 V / m**2
V20 TOT/SRF= -6.93622 0.00125
V22 TOT/SRF= -9.17804 -0.00191
V22M TOT/SRF= 0.00004 0.00000
V21 TOT/SRF= 6.64983 0.02132
V21M TOT/SRF= 0.00004 0.00000
-5.17342 0.00004 6.64983 -13.39065 0.00000 0.00000
0.00004 13.18267 0.00004 0.00000 0.20799 0.00000
6.64983 0.00004 -8.00925 0.00000 0.00000 13.18267
MAIN DIRECTIONS OF THE EFG -0.8093 1.0000 0.0000
0.0000 0.0000 1.0000
1.0000 0.8093 0.0000
:ANG018: ANGLE WITH OLD X-AXIS = 129.0
:ETA018: ASYMM. ETA = 0.96894
ATOMNUMBER= 19 Pu6 VCOUL-ZERO = 0.57435E+00
:EFG019: EFG = -16.97272 *10**21 V / m**2
V20 TOT/SRF= -4.56671 0.00072
V22 TOT/SRF= 0.67293 -0.00731
V22M TOT/SRF= 1.59364 0.00287
V21 TOT/SRF= 14.88084 0.02130
V21M TOT/SRF= 5.00376 -0.00886
3.30953 1.59364 14.88084 15.85315 0.00000 0.00000
1.59364 1.96366 5.00376 0.00000 -16.97272 0.00000
14.88084 5.00376 -5.27318 0.00000 0.00000 1.11958
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7177 -0.3595
0.4029 -0.2038 1.0000
0.7998 1.0000 -0.0542
:ANG019: ANGLE WITH OLD X-AXIS = 38.8
:ETA019: ASYMM. ETA = 0.86807
ATOMNUMBER= 20 Pu6 VCOUL-ZERO = 0.57435E+00
:EFG020: EFG = -16.97270 *10**21 V / m**2
V20 TOT/SRF= -4.56665 0.00071
V22 TOT/SRF= 0.67300 -0.00731
V22M TOT/SRF= 1.59376 0.00288
V21 TOT/SRF= 14.88092 0.02131
V21M TOT/SRF= 5.00368 -0.00886
3.30955 1.59376 14.88092 15.85327 0.00000 0.00000
1.59376 1.96356 5.00368 0.00000 -16.97270 0.00000
14.88092 5.00368 -5.27312 0.00000 0.00000 1.11943
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7177 -0.3595
0.4029 -0.2038 1.0000
0.7998 1.0000 -0.0542
:ANG020: ANGLE WITH OLD X-AXIS = 38.8
:ETA020: ASYMM. ETA = 0.86809
ATOMNUMBER= 21 Pu6 VCOUL-ZERO = 0.57435E+00
:EFG021: EFG = -16.97272 *10**21 V / m**2
V20 TOT/SRF= -4.56671 0.00072
V22 TOT/SRF= 0.67293 -0.00731
V22M TOT/SRF= -1.59364 -0.00287
V21 TOT/SRF= 14.88084 0.02130
V21M TOT/SRF= -5.00376 0.00886
3.30953 -1.59364 14.88084 15.85315 0.00000 0.00000
-1.59364 1.96366 -5.00376 0.00000 -16.97272 0.00000
14.88084 -5.00376 -5.27318 0.00000 0.00000 1.11958
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7177 0.3595
-0.4029 0.2038 1.0000
0.7998 1.0000 0.0542
:ANG021: ANGLE WITH OLD X-AXIS = 38.8
:ETA021: ASYMM. ETA = 0.86807
ATOMNUMBER= 22 Pu6 VCOUL-ZERO = 0.57435E+00
:EFG022: EFG = -16.97270 *10**21 V / m**2
V20 TOT/SRF= -4.56665 0.00071
V22 TOT/SRF= 0.67300 -0.00731
V22M TOT/SRF= -1.59376 -0.00288
V21 TOT/SRF= 14.88092 0.02131
V21M TOT/SRF= -5.00368 0.00886
3.30955 -1.59376 14.88092 15.85327 0.00000 0.00000
-1.59376 1.96356 -5.00368 0.00000 -16.97270 0.00000
14.88092 -5.00368 -5.27312 0.00000 0.00000 1.11943
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7177 0.3595
-0.4029 0.2038 1.0000
0.7998 1.0000 0.0542
:ANG022: ANGLE WITH OLD X-AXIS = 38.8
:ETA022: ASYMM. ETA = 0.86809
ATOMNUMBER= 23 Pu6 VCOUL-ZERO = 0.57435E+00
:EFG023: EFG = -16.97272 *10**21 V / m**2
V20 TOT/SRF= -4.56671 0.00072
V22 TOT/SRF= 0.67293 -0.00731
V22M TOT/SRF= 1.59364 0.00287
V21 TOT/SRF= 14.88084 0.02130
V21M TOT/SRF= 5.00376 -0.00886
3.30953 1.59364 14.88084 15.85315 0.00000 0.00000
1.59364 1.96366 5.00376 0.00000 -16.97272 0.00000
14.88084 5.00376 -5.27318 0.00000 0.00000 1.11958
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7177 -0.3595
0.4029 -0.2038 1.0000
0.7998 1.0000 -0.0542
:ANG023: ANGLE WITH OLD X-AXIS = 38.8
:ETA023: ASYMM. ETA = 0.86807
ATOMNUMBER= 24 Pu6 VCOUL-ZERO = 0.57435E+00
:EFG024: EFG = -16.97270 *10**21 V / m**2
V20 TOT/SRF= -4.56665 0.00071
V22 TOT/SRF= 0.67300 -0.00731
V22M TOT/SRF= 1.59376 0.00288
V21 TOT/SRF= 14.88092 0.02131
V21M TOT/SRF= 5.00368 -0.00886
3.30955 1.59376 14.88092 15.85327 0.00000 0.00000
1.59376 1.96356 5.00368 0.00000 -16.97270 0.00000
14.88092 5.00368 -5.27312 0.00000 0.00000 1.11943
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7177 -0.3595
0.4029 -0.2038 1.0000
0.7998 1.0000 -0.0542
:ANG024: ANGLE WITH OLD X-AXIS = 38.8
:ETA024: ASYMM. ETA = 0.86809
ATOMNUMBER= 25 Pu6 VCOUL-ZERO = 0.57435E+00
:EFG025: EFG = -16.97272 *10**21 V / m**2
V20 TOT/SRF= -4.56671 0.00072
V22 TOT/SRF= 0.67293 -0.00731
V22M TOT/SRF= -1.59364 -0.00287
V21 TOT/SRF= 14.88084 0.02130
V21M TOT/SRF= -5.00376 0.00886
3.30953 -1.59364 14.88084 15.85315 0.00000 0.00000
-1.59364 1.96366 -5.00376 0.00000 -16.97272 0.00000
14.88084 -5.00376 -5.27318 0.00000 0.00000 1.11958
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7177 0.3595
-0.4029 0.2038 1.0000
0.7998 1.0000 0.0542
:ANG025: ANGLE WITH OLD X-AXIS = 38.8
:ETA025: ASYMM. ETA = 0.86807
ATOMNUMBER= 26 Pu6 VCOUL-ZERO = 0.57435E+00
:EFG026: EFG = -16.97270 *10**21 V / m**2
V20 TOT/SRF= -4.56665 0.00071
V22 TOT/SRF= 0.67300 -0.00731
V22M TOT/SRF= -1.59376 -0.00288
V21 TOT/SRF= 14.88092 0.02131
V21M TOT/SRF= -5.00368 0.00886
3.30955 -1.59376 14.88092 15.85327 0.00000 0.00000
-1.59376 1.96356 -5.00368 0.00000 -16.97270 0.00000
14.88092 -5.00368 -5.27312 0.00000 0.00000 1.11943
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7177 0.3595
-0.4029 0.2038 1.0000
0.7998 1.0000 0.0542
:ANG026: ANGLE WITH OLD X-AXIS = 38.8
:ETA026: ASYMM. ETA = 0.86809
ATOMNUMBER= 27 Pu7 VCOUL-ZERO = 0.59153E+00
:EFG027: EFG = -7.94505 *10**21 V / m**2
V20 TOT/SRF= 0.79893 -0.01504
V22 TOT/SRF= -3.24323 -0.00595
V22M TOT/SRF= 1.80572 0.03639
V21 TOT/SRF= -5.75653 0.00224
V21M TOT/SRF= 0.78716 -0.01333
-3.70449 1.80572 -5.75653 -7.94505 0.00000 0.00000
1.80572 2.78197 0.78716 0.00000 4.88454 0.00000
-5.75653 0.78716 0.92252 0.00000 0.00000 3.06052
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7218 0.0359
-0.2174 -0.2455 1.0000
0.6685 1.0000 0.2715
:ANG027: ANGLE WITH OLD X-AXIS = 35.9
:ETA027: ASYMM. ETA = 0.22958
ATOMNUMBER= 28 Pu7 VCOUL-ZERO = 0.59153E+00
:EFG028: EFG = -7.94513 *10**21 V / m**2
V20 TOT/SRF= 0.79892 -0.01504
V22 TOT/SRF= -3.24329 -0.00595
V22M TOT/SRF= 1.80586 0.03639
V21 TOT/SRF= -5.75653 0.00224
V21M TOT/SRF= 0.78713 -0.01334
-3.70454 1.80586 -5.75653 -7.94513 0.00000 0.00000
1.80586 2.78203 0.78713 0.00000 4.88456 0.00000
-5.75653 0.78713 0.92251 0.00000 0.00000 3.06057
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7219 0.0359
-0.2174 -0.2456 1.0000
0.6685 1.0000 0.2715
:ANG028: ANGLE WITH OLD X-AXIS = 35.9
:ETA028: ASYMM. ETA = 0.22957
ATOMNUMBER= 29 Pu7 VCOUL-ZERO = 0.59153E+00
:EFG029: EFG = -7.94505 *10**21 V / m**2
V20 TOT/SRF= 0.79893 -0.01504
V22 TOT/SRF= -3.24323 -0.00595
V22M TOT/SRF= -1.80572 -0.03639
V21 TOT/SRF= -5.75653 0.00224
V21M TOT/SRF= -0.78716 0.01333
-3.70449 -1.80572 -5.75653 -7.94505 0.00000 0.00000
-1.80572 2.78197 -0.78716 0.00000 4.88454 0.00000
-5.75653 -0.78716 0.92252 0.00000 0.00000 3.06052
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7218 -0.0359
0.2174 0.2455 1.0000
0.6685 1.0000 -0.2715
:ANG029: ANGLE WITH OLD X-AXIS = 35.9
:ETA029: ASYMM. ETA = 0.22958
ATOMNUMBER= 30 Pu7 VCOUL-ZERO = 0.59153E+00
:EFG030: EFG = -7.94513 *10**21 V / m**2
V20 TOT/SRF= 0.79892 -0.01504
V22 TOT/SRF= -3.24329 -0.00595
V22M TOT/SRF= -1.80586 -0.03639
V21 TOT/SRF= -5.75653 0.00224
V21M TOT/SRF= -0.78713 0.01334
-3.70454 -1.80586 -5.75653 -7.94513 0.00000 0.00000
-1.80586 2.78203 -0.78713 0.00000 4.88456 0.00000
-5.75653 -0.78713 0.92251 0.00000 0.00000 3.06057
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7219 -0.0359
0.2174 0.2456 1.0000
0.6685 1.0000 -0.2715
:ANG030: ANGLE WITH OLD X-AXIS = 35.9
:ETA030: ASYMM. ETA = 0.22957
ATOMNUMBER= 31 Pu7 VCOUL-ZERO = 0.59153E+00
:EFG031: EFG = -7.94505 *10**21 V / m**2
V20 TOT/SRF= 0.79893 -0.01504
V22 TOT/SRF= -3.24323 -0.00595
V22M TOT/SRF= 1.80572 0.03639
V21 TOT/SRF= -5.75653 0.00224
V21M TOT/SRF= 0.78716 -0.01333
-3.70449 1.80572 -5.75653 -7.94505 0.00000 0.00000
1.80572 2.78197 0.78716 0.00000 4.88454 0.00000
-5.75653 0.78716 0.92252 0.00000 0.00000 3.06052
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7218 0.0359
-0.2174 -0.2455 1.0000
0.6685 1.0000 0.2715
:ANG031: ANGLE WITH OLD X-AXIS = 35.9
:ETA031: ASYMM. ETA = 0.22958
ATOMNUMBER= 32 Pu7 VCOUL-ZERO = 0.59153E+00
:EFG032: EFG = -7.94513 *10**21 V / m**2
V20 TOT/SRF= 0.79892 -0.01504
V22 TOT/SRF= -3.24329 -0.00595
V22M TOT/SRF= 1.80586 0.03639
V21 TOT/SRF= -5.75653 0.00224
V21M TOT/SRF= 0.78713 -0.01334
-3.70454 1.80586 -5.75653 -7.94513 0.00000 0.00000
1.80586 2.78203 0.78713 0.00000 4.88456 0.00000
-5.75653 0.78713 0.92251 0.00000 0.00000 3.06057
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7219 0.0359
-0.2174 -0.2456 1.0000
0.6685 1.0000 0.2715
:ANG032: ANGLE WITH OLD X-AXIS = 35.9
:ETA032: ASYMM. ETA = 0.22957
ATOMNUMBER= 33 Pu7 VCOUL-ZERO = 0.59153E+00
:EFG033: EFG = -7.94505 *10**21 V / m**2
V20 TOT/SRF= 0.79893 -0.01504
V22 TOT/SRF= -3.24323 -0.00595
V22M TOT/SRF= -1.80572 -0.03639
V21 TOT/SRF= -5.75653 0.00224
V21M TOT/SRF= -0.78716 0.01333
-3.70449 -1.80572 -5.75653 -7.94505 0.00000 0.00000
-1.80572 2.78197 -0.78716 0.00000 4.88454 0.00000
-5.75653 -0.78716 0.92252 0.00000 0.00000 3.06052
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7218 -0.0359
0.2174 0.2455 1.0000
0.6685 1.0000 -0.2715
:ANG033: ANGLE WITH OLD X-AXIS = 35.9
:ETA033: ASYMM. ETA = 0.22958
ATOMNUMBER= 34 Pu7 VCOUL-ZERO = 0.59153E+00
:EFG034: EFG = -7.94513 *10**21 V / m**2
V20 TOT/SRF= 0.79892 -0.01504
V22 TOT/SRF= -3.24329 -0.00595
V22M TOT/SRF= -1.80586 -0.03639
V21 TOT/SRF= -5.75653 0.00224
V21M TOT/SRF= -0.78713 0.01334
-3.70454 -1.80586 -5.75653 -7.94513 0.00000 0.00000
-1.80586 2.78203 -0.78713 0.00000 4.88456 0.00000
-5.75653 -0.78713 0.92251 0.00000 0.00000 3.06057
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7219 -0.0359
0.2174 0.2456 1.0000
0.6685 1.0000 -0.2715
:ANG034: ANGLE WITH OLD X-AXIS = 35.9
:ETA034: ASYMM. ETA = 0.22957
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF001: 1.ATOM 0.065 -0.039 0.000 -0.052
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF002: 2.ATOM 0.065 -0.039 0.000 -0.052
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF003: 3.ATOM 1490.485 -1333.257 0.000 666.310
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF004: 4.ATOM 1490.421 1333.203 0.000 -666.276
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF005: 5.ATOM 1490.485 -1333.257 0.000 666.310
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF006: 6.ATOM 1490.421 1333.203 0.000 -666.276
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF007: 7.ATOM 1930.697 -1600.715 0.000 -1079.491
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF008: 8.ATOM 1930.733 1600.785 0.000 1079.451
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF009: 9.ATOM 1930.697 -1600.715 0.000 -1079.491
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF010: 10.ATOM 1930.733 1600.785 0.000 1079.451
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF011: 11.ATOM 1502.104 -1366.018 0.000 624.750
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF012: 12.ATOM 1502.172 1366.101 0.000 -624.730
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF013: 13.ATOM 1502.104 -1366.018 0.000 624.750
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF014: 14.ATOM 1502.172 1366.101 0.000 -624.730
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF015: 15.ATOM 18.379 -0.004 -18.379 0.004
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF016: 16.ATOM 18.379 -0.004 18.379 0.004
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF017: 17.ATOM 18.379 -0.004 -18.379 0.004
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF018: 18.ATOM 18.379 -0.004 18.379 0.004
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF019: 19.ATOM 1179.071 -872.743 -727.062 -316.084
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF020: 20.ATOM 1179.165 872.789 727.168 316.063
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF021: 21.ATOM 1179.071 -872.743 727.062 -316.084
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF022: 22.ATOM 1179.165 872.789 -727.168 316.063
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF023: 23.ATOM 1179.071 -872.743 -727.062 -316.084
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF024: 24.ATOM 1179.165 872.789 727.168 316.063
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF025: 25.ATOM 1179.071 -872.743 727.062 -316.084
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF026: 26.ATOM 1179.165 872.789 -727.168 316.063
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF027: 27.ATOM 2451.285 -565.183 -2239.894 819.902
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF028: 28.ATOM 2451.279 565.145 2239.908 -819.873
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF029: 29.ATOM 2451.285 -565.183 2239.894 819.902
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF030: 30.ATOM 2451.279 565.145 -2239.908 -819.873
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF031: 31.ATOM 2451.285 -565.183 -2239.894 819.902
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF032: 32.ATOM 2451.279 565.145 2239.908 -819.873
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF033: 33.ATOM 2451.285 -565.183 2239.894 819.902
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF034: 34.ATOM 2451.279 565.145 -2239.908 -819.873
:FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8878742E-04
:FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8878742E-04
:FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.8878740E-04
:FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.8878740E-04
:FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9038578E-04
:FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9038578E-04
:FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.8802516E-04
:FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.8802516E-04
:FIT005: SIGMA OF V-XC FIT FOR ATOM 5 0.9038579E-04
:FIT005: SIGMA OF V-XC FIT FOR ATOM 5 0.9038579E-04
:FIT006: SIGMA OF V-XC FIT FOR ATOM 6 0.8802516E-04
:FIT006: SIGMA OF V-XC FIT FOR ATOM 6 0.8802516E-04
:FIT007: SIGMA OF V-XC FIT FOR ATOM 7 0.1772268E-03
:FIT007: SIGMA OF V-XC FIT FOR ATOM 7 0.1772268E-03
:FIT008: SIGMA OF V-XC FIT FOR ATOM 8 0.1748597E-03
:FIT008: SIGMA OF V-XC FIT FOR ATOM 8 0.1748597E-03
:FIT009: SIGMA OF V-XC FIT FOR ATOM 9 0.1772270E-03
:FIT009: SIGMA OF V-XC FIT FOR ATOM 9 0.1772270E-03
:FIT010: SIGMA OF V-XC FIT FOR ATOM 10 0.1748597E-03
:FIT010: SIGMA OF V-XC FIT FOR ATOM 10 0.1748597E-03
:FIT011: SIGMA OF V-XC FIT FOR ATOM 11 0.1320267E-03
:FIT011: SIGMA OF V-XC FIT FOR ATOM 11 0.1320267E-03
:FIT012: SIGMA OF V-XC FIT FOR ATOM 12 0.1383028E-03
:FIT012: SIGMA OF V-XC FIT FOR ATOM 12 0.1383028E-03
:FIT013: SIGMA OF V-XC FIT FOR ATOM 13 0.1320267E-03
:FIT013: SIGMA OF V-XC FIT FOR ATOM 13 0.1320267E-03
:FIT014: SIGMA OF V-XC FIT FOR ATOM 14 0.1383028E-03
:FIT014: SIGMA OF V-XC FIT FOR ATOM 14 0.1383028E-03
:FIT015: SIGMA OF V-XC FIT FOR ATOM 15 0.2091827E-03
:FIT015: SIGMA OF V-XC FIT FOR ATOM 15 0.2091827E-03
:FIT016: SIGMA OF V-XC FIT FOR ATOM 16 0.2091827E-03
:FIT016: SIGMA OF V-XC FIT FOR ATOM 16 0.2091827E-03
:FIT017: SIGMA OF V-XC FIT FOR ATOM 17 0.2091827E-03
:FIT017: SIGMA OF V-XC FIT FOR ATOM 17 0.2091827E-03
:FIT018: SIGMA OF V-XC FIT FOR ATOM 18 0.2091827E-03
:FIT018: SIGMA OF V-XC FIT FOR ATOM 18 0.2091827E-03
:FIT019: SIGMA OF V-XC FIT FOR ATOM 19 0.9058880E-04
:FIT019: SIGMA OF V-XC FIT FOR ATOM 19 0.9058880E-04
:FIT020: SIGMA OF V-XC FIT FOR ATOM 20 0.9057089E-04
:FIT020: SIGMA OF V-XC FIT FOR ATOM 20 0.9057089E-04
:FIT021: SIGMA OF V-XC FIT FOR ATOM 21 0.9058878E-04
:FIT021: SIGMA OF V-XC FIT FOR ATOM 21 0.9058878E-04
:FIT022: SIGMA OF V-XC FIT FOR ATOM 22 0.9057089E-04
:FIT022: SIGMA OF V-XC FIT FOR ATOM 22 0.9057089E-04
:FIT023: SIGMA OF V-XC FIT FOR ATOM 23 0.9058881E-04
:FIT023: SIGMA OF V-XC FIT FOR ATOM 23 0.9058881E-04
:FIT024: SIGMA OF V-XC FIT FOR ATOM 24 0.9057090E-04
:FIT024: SIGMA OF V-XC FIT FOR ATOM 24 0.9057090E-04
:FIT025: SIGMA OF V-XC FIT FOR ATOM 25 0.9058878E-04
:FIT025: SIGMA OF V-XC FIT FOR ATOM 25 0.9058878E-04
:FIT026: SIGMA OF V-XC FIT FOR ATOM 26 0.9057090E-04
:FIT026: SIGMA OF V-XC FIT FOR ATOM 26 0.9057090E-04
:FIT027: SIGMA OF V-XC FIT FOR ATOM 27 0.3941549E-03
:FIT027: SIGMA OF V-XC FIT FOR ATOM 27 0.3941549E-03
:FIT028: SIGMA OF V-XC FIT FOR ATOM 28 0.6208915E-03
:FIT028: SIGMA OF V-XC FIT FOR ATOM 28 0.6208915E-03
:FIT029: SIGMA OF V-XC FIT FOR ATOM 29 0.3941546E-03
:FIT029: SIGMA OF V-XC FIT FOR ATOM 29 0.3941546E-03
:FIT030: SIGMA OF V-XC FIT FOR ATOM 30 0.6208915E-03
:FIT030: SIGMA OF V-XC FIT FOR ATOM 30 0.6208915E-03
:FIT031: SIGMA OF V-XC FIT FOR ATOM 31 0.3941549E-03
:FIT031: SIGMA OF V-XC FIT FOR ATOM 31 0.3941549E-03
:FIT032: SIGMA OF V-XC FIT FOR ATOM 32 0.6208915E-03
:FIT032: SIGMA OF V-XC FIT FOR ATOM 32 0.6208915E-03
:FIT033: SIGMA OF V-XC FIT FOR ATOM 33 0.3941549E-03
:FIT033: SIGMA OF V-XC FIT FOR ATOM 33 0.3941549E-03
:FIT034: SIGMA OF V-XC FIT FOR ATOM 34 0.6208913E-03
:FIT034: SIGMA OF V-XC FIT FOR ATOM 34 0.6208913E-03
:DEN : DENSITY INTEGRALS = -744241.282265 (Ry)
ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.01762 0.01762
:VZERO:v0,v0c,v0x -0.87472 0.01762 -0.89233 v5,v5c,v5x -0.87472 0.01762 -0.89233
-------------- next part --------------
Title
P LATTICE,NONEQUIV.ATOMS: 34
MODE OF CALC=RELA unit=bohr
17.550095 19.778828 14.856330 90.000000 92.130000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Pu1 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Pu1 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.14600000 Y=0.00000000 Z=0.38700000
MULT= 1 ISPLIT= 8
Pu2 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.85400000 Y=0.00000000 Z=0.61300000
MULT= 1 ISPLIT= 8
Pu2 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.64600000 Y=0.50000000 Z=0.88700000
MULT= 1 ISPLIT= 8
Pu2 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.35400000 Y=0.50000000 Z=0.11300000
MULT= 1 ISPLIT= 8
Pu2 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.33700000 Y=0.00000000 Z=0.08200000
MULT= 1 ISPLIT= 8
Pu3 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.66300000 Y=0.00000000 Z=0.91800000
MULT= 1 ISPLIT= 8
Pu3 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.83700000 Y=0.50000000 Z=0.58200000
MULT= 1 ISPLIT= 8
Pu3 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.16300000 Y=0.50000000 Z=0.41800000
MULT= 1 ISPLIT= 8
Pu3 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.43400000 Y=0.00000000 Z=0.67200000
MULT= 1 ISPLIT= 8
Pu4 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.56600000 Y=0.00000000 Z=0.32800000
MULT= 1 ISPLIT= 8
Pu4 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.93400000 Y=0.50000000 Z=0.17200000
MULT= 1 ISPLIT= 8
Pu4 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.06600000 Y=0.50000000 Z=0.82800000
MULT= 1 ISPLIT= 8
Pu4 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.50000000 Y=0.22000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Pu5 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -16: X=0.50000000 Y=0.78000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Pu5 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
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=0.72000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Pu5 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
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=0.28000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Pu5 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -19: X=0.14500000 Y=0.26800000 Z=0.10800000
MULT= 1 ISPLIT= 8
Pu6 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -20: X=0.85500000 Y=0.73200000 Z=0.89200000
MULT= 1 ISPLIT= 8
Pu6 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -21: X=0.14500000 Y=0.73200000 Z=0.10800000
MULT= 1 ISPLIT= 8
Pu6 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -22: X=0.85500000 Y=0.26800000 Z=0.89200000
MULT= 1 ISPLIT= 8
Pu6 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -23: X=0.64500000 Y=0.76800000 Z=0.60800000
MULT= 1 ISPLIT= 8
Pu6 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -24: X=0.35500000 Y=0.23200000 Z=0.39200000
MULT= 1 ISPLIT= 8
Pu6 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -25: X=0.64500000 Y=0.23200000 Z=0.60800000
MULT= 1 ISPLIT= 8
Pu6 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -26: X=0.35500000 Y=0.76800000 Z=0.39200000
MULT= 1 ISPLIT= 8
Pu6 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -27: X=0.16700000 Y=0.15000000 Z=0.75300000
MULT= 1 ISPLIT= 8
Pu7 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -28: X=0.83300000 Y=0.85000000 Z=0.24700000
MULT= 1 ISPLIT= 8
Pu7 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -29: X=0.16700000 Y=0.85000000 Z=0.75300000
MULT= 1 ISPLIT= 8
Pu7 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -30: X=0.83300000 Y=0.15000000 Z=0.24700000
MULT= 1 ISPLIT= 8
Pu7 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -31: X=0.66700000 Y=0.65000000 Z=0.25300000
MULT= 1 ISPLIT= 8
Pu7 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -32: X=0.33300000 Y=0.35000000 Z=0.74700000
MULT= 1 ISPLIT= 8
Pu7 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -33: X=0.66700000 Y=0.35000000 Z=0.25300000
MULT= 1 ISPLIT= 8
Pu7 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -34: X=0.33300000 Y=0.65000000 Z=0.74700000
MULT= 1 ISPLIT= 8
Pu7 NPT= 781 R0=0.00050000 RMT= 2.3000 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
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