[Wien] WIENncm Error in lapw0
Doennig, David
David.Doennig at lrz.uni-muenchen.de
Mon Feb 3 17:06:16 CET 2014
Dear Wien2k users,
I'm using the latest ncm version of Wien2k (Juli 2008). When running
ferromagnetic PrNiO3 (in a 2x1x2 supercell, 80 atoms) the software
manages to pass the 1st iteration without any errors, but with the
following message in mixer:
mixer -ncm (15:45:02) INFO: K-LIST in CLMSUM changed in MIXER
INFO: K-LIST in CLMSUM changed in MIXER 10750 // line repeated
several times
When running lapw0 in the 2nd iteration the program crashes giving the
following error in lapw0:
'EFG' - max order of QR-alghorithm exceeded
Has anyone else had this problem? I am using RKmax=5, GMAX=12,
nkp=1(IBZ). I include the *.struct and *.inncm file below.
Best regards,
David
blebleble
P LATTICE,NONEQUIV.ATOMS 80 nie mam poj�cia
MODE OF CALC=RELA unit=bohr
20.091568 10.045784 29.162254 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ni1 NPT= 781 R0=.000050000 RMT= 1.65000 Z: 28.00000
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=0.00000000
MULT= 1 ISPLIT= 8
Ni2 NPT= 781 R0=.000050000 RMT= 1.65000 Z: 28.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.25000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ni3 NPT= 781 R0=.000050000 RMT= 1.65000 Z: 28.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.75000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ni4 NPT= 781 R0=.000050000 RMT= 1.65000 Z: 28.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.12200000 Y=0.82500000 Z=0.02655000
MULT= 1 ISPLIT= 8
O 5 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -6: X=0.62200000 Y=0.82500000 Z=0.02655000
MULT= 1 ISPLIT= 8
O 6 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -7: X=0.12800000 Y=0.32500000 Z=0.02655000
MULT= 1 ISPLIT= 8
O 7 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -8: X=0.62800000 Y=0.32500000 Z=0.02655000
MULT= 1 ISPLIT= 8
O 8 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -9: X=0.37200000 Y=0.67500000 Z=0.97345000
MULT= 1 ISPLIT= 8
O 9 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -10: X=0.87200000 Y=0.67500000 Z=0.97345000
MULT= 1 ISPLIT= 8
O 10 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -11: X=0.37800000 Y=0.17500000 Z=0.97345000
MULT= 1 ISPLIT= 8
O 11 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -12: X=0.87800000 Y=0.17500000 Z=0.97345000
MULT= 1 ISPLIT= 8
O 12 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -13: X=0.25130000 Y=0.50000000 Z=0.12500000
MULT= 1 ISPLIT= 8
Pr13 NPT= 781 R0=.000010000 RMT= 2.30000 Z: 59.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -14: X=0.75130000 Y=0.50000000 Z=0.12500000
MULT= 1 ISPLIT= 8
Pr14 NPT= 781 R0=.000010000 RMT= 2.30000 Z: 59.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -15: X=0.49870000 Y=0.00000000 Z=0.12500000
MULT= 1 ISPLIT= 8
Pr15 NPT= 781 R0=.000010000 RMT= 2.30000 Z: 59.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -16: X=0.99870000 Y=0.00000000 Z=0.12500000
MULT= 1 ISPLIT= 8
Pr16 NPT= 781 R0=.000010000 RMT= 2.30000 Z: 59.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -17: X=0.00550000 Y=0.50000000 Z=0.12500000
MULT= 1 ISPLIT= 8
O 17 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -18: X=0.50550000 Y=0.50000000 Z=0.12500000
MULT= 1 ISPLIT= 8
O 18 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -19: X=0.24450000 Y=0.00000000 Z=0.12500000
MULT= 1 ISPLIT= 8
O 19 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -20: X=0.74450000 Y=0.00000000 Z=0.12500000
MULT= 1 ISPLIT= 8
O 20 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -21: X=0.25000000 Y=0.00000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Ni21 NPT= 781 R0=.000050000 RMT= 1.65000 Z: 28.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -22: X=0.75000000 Y=0.00000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Ni22 NPT= 781 R0=.000050000 RMT= 1.65000 Z: 28.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -23: X=0.00000000 Y=0.50000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Ni23 NPT= 781 R0=.000050000 RMT= 1.65000 Z: 28.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -24: X=0.50000000 Y=0.50000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Ni24 NPT= 781 R0=.000050000 RMT= 1.65000 Z: 28.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -25: X=0.12200000 Y=0.17500000 Z=0.22345000
MULT= 1 ISPLIT= 8
O 25 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -26: X=0.62200000 Y=0.17500000 Z=0.22345000
MULT= 1 ISPLIT= 8
O 26 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -27: X=0.12800000 Y=0.67500000 Z=0.22345000
MULT= 1 ISPLIT= 8
O 27 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -28: X=0.62800000 Y=0.67500000 Z=0.22345000
MULT= 1 ISPLIT= 8
O 28 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -29: X=0.37200000 Y=0.32500000 Z=0.27655000
MULT= 1 ISPLIT= 8
O 29 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -30: X=0.87200000 Y=0.32500000 Z=0.27655000
MULT= 1 ISPLIT= 8
O 30 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -31: X=0.37800000 Y=0.82500000 Z=0.27655000
MULT= 1 ISPLIT= 8
O 31 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -32: X=0.87800000 Y=0.82500000 Z=0.27655000
MULT= 1 ISPLIT= 8
O 32 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -33: X=0.00130000 Y=0.00000000 Z=0.37500000
MULT= 1 ISPLIT= 8
Pr33 NPT= 781 R0=.000010000 RMT= 2.30000 Z: 59.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -34: X=0.50130000 Y=0.00000000 Z=0.37500000
MULT= 1 ISPLIT= 8
Pr34 NPT= 781 R0=.000010000 RMT= 2.30000 Z: 59.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -35: X=0.24870000 Y=0.50000000 Z=0.37500000
MULT= 1 ISPLIT= 8
Pr35 NPT= 781 R0=.000010000 RMT= 2.30000 Z: 59.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -36: X=0.74870000 Y=0.50000000 Z=0.37500000
MULT= 1 ISPLIT= 8
Pr36 NPT= 781 R0=.000010000 RMT= 2.30000 Z: 59.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -37: X=0.25550000 Y=0.00000000 Z=0.37500000
MULT= 1 ISPLIT= 8
O 37 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -38: X=0.75550000 Y=0.00000000 Z=0.37500000
MULT= 1 ISPLIT= 8
O 38 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -39: X=0.49450000 Y=0.50000000 Z=0.37500000
MULT= 1 ISPLIT= 8
O 39 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -40: X=0.99450000 Y=0.50000000 Z=0.37500000
MULT= 1 ISPLIT= 8
O 40 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -41: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Ni41 NPT= 781 R0=.000050000 RMT= 1.65000 Z: 28.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -42: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Ni42 NPT= 781 R0=.000050000 RMT= 1.65000 Z: 28.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -43: X=0.25000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Ni43 NPT= 781 R0=.000050000 RMT= 1.65000 Z: 28.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -44: X=0.75000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Ni44 NPT= 781 R0=.000050000 RMT= 1.65000 Z: 28.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -45: X=0.12200000 Y=0.82500000 Z=0.52655000
MULT= 1 ISPLIT= 8
O 45 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -46: X=0.62200000 Y=0.82500000 Z=0.52655000
MULT= 1 ISPLIT= 8
O 46 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -47: X=0.12800000 Y=0.32500000 Z=0.52655000
MULT= 1 ISPLIT= 8
O 47 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -48: X=0.62800000 Y=0.32500000 Z=0.52655000
MULT= 1 ISPLIT= 8
O 48 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -49: X=0.37200000 Y=0.67500000 Z=0.47345000
MULT= 1 ISPLIT= 8
O 49 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -50: X=0.87200000 Y=0.67500000 Z=0.47345000
MULT= 1 ISPLIT= 8
O 50 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -51: X=0.37800000 Y=0.17500000 Z=0.47345000
MULT= 1 ISPLIT= 8
O 51 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -52: X=0.87800000 Y=0.17500000 Z=0.47345000
MULT= 1 ISPLIT= 8
O 52 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -53: X=0.25130000 Y=0.50000000 Z=0.62500000
MULT= 1 ISPLIT= 8
Pr53 NPT= 781 R0=.000010000 RMT= 2.30000 Z: 59.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -54: X=0.75130000 Y=0.50000000 Z=0.62500000
MULT= 1 ISPLIT= 8
Pr54 NPT= 781 R0=.000010000 RMT= 2.30000 Z: 59.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -55: X=0.49870000 Y=0.00000000 Z=0.62500000
MULT= 1 ISPLIT= 8
Pr55 NPT= 781 R0=.000010000 RMT= 2.30000 Z: 59.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -56: X=0.99870000 Y=0.00000000 Z=0.62500000
MULT= 1 ISPLIT= 8
Pr56 NPT= 781 R0=.000010000 RMT= 2.30000 Z: 59.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -57: X=0.00550000 Y=0.50000000 Z=0.62500000
MULT= 1 ISPLIT= 8
O 57 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -58: X=0.50550000 Y=0.50000000 Z=0.62500000
MULT= 1 ISPLIT= 8
O 58 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -59: X=0.24450000 Y=0.00000000 Z=0.62500000
MULT= 1 ISPLIT= 8
O 59 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -60: X=0.74450000 Y=0.00000000 Z=0.62500000
MULT= 1 ISPLIT= 8
O 60 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -61: X=0.25000000 Y=0.00000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Ni61 NPT= 781 R0=.000050000 RMT= 1.65000 Z: 28.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -62: X=0.75000000 Y=0.00000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Ni62 NPT= 781 R0=.000050000 RMT= 1.65000 Z: 28.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -63: X=0.00000000 Y=0.50000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Ni63 NPT= 781 R0=.000050000 RMT= 1.65000 Z: 28.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -64: X=0.50000000 Y=0.50000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Ni64 NPT= 781 R0=.000050000 RMT= 1.65000 Z: 28.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -65: X=0.12200000 Y=0.17500000 Z=0.72345000
MULT= 1 ISPLIT= 8
O 65 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -66: X=0.62200000 Y=0.17500000 Z=0.72345000
MULT= 1 ISPLIT= 8
O 66 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -67: X=0.12800000 Y=0.67500000 Z=0.72345000
MULT= 1 ISPLIT= 8
O 67 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -68: X=0.62800000 Y=0.67500000 Z=0.72345000
MULT= 1 ISPLIT= 8
O 68 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -69: X=0.37200000 Y=0.32500000 Z=0.77655000
MULT= 1 ISPLIT= 8
O 69 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -70: X=0.87200000 Y=0.32500000 Z=0.77655000
MULT= 1 ISPLIT= 8
O 70 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -71: X=0.37800000 Y=0.82500000 Z=0.77655000
MULT= 1 ISPLIT= 8
O 71 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -72: X=0.87800000 Y=0.82500000 Z=0.77655000
MULT= 1 ISPLIT= 8
O 72 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -73: X=0.00130000 Y=0.00000000 Z=0.87500000
MULT= 1 ISPLIT= 8
Pr73 NPT= 781 R0=.000010000 RMT= 2.30000 Z: 59.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -74: X=0.50130000 Y=0.00000000 Z=0.87500000
MULT= 1 ISPLIT= 8
Pr74 NPT= 781 R0=.000010000 RMT= 2.30000 Z: 59.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -75: X=0.24870000 Y=0.50000000 Z=0.87500000
MULT= 1 ISPLIT= 8
Pr75 NPT= 781 R0=.000010000 RMT= 2.30000 Z: 59.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -76: X=0.74870000 Y=0.50000000 Z=0.87500000
MULT= 1 ISPLIT= 8
Pr76 NPT= 781 R0=.000010000 RMT= 2.30000 Z: 59.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -77: X=0.25550000 Y=0.00000000 Z=0.87500000
MULT= 1 ISPLIT= 8
O 77 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -78: X=0.75550000 Y=0.00000000 Z=0.87500000
MULT= 1 ISPLIT= 8
O 78 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -79: X=0.49450000 Y=0.50000000 Z=0.87500000
MULT= 1 ISPLIT= 8
O 79 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -80: X=0.99450000 Y=0.50000000 Z=0.87500000
MULT= 1 ISPLIT= 8
O 80 NPT= 781 R0=.000100000 RMT= 1.50000 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
1 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1 0
and *inncm:
FULL
0.000000 0.000000 0.000000
0.00000 0.00000 0
0.00000 0.00000 0
0.00000 0.00000 0
0.00000 0.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 0.00000 0
0.00000 0.00000 0
0.00000 0.00000 0
0.00000 0.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 0.00000 0
0.00000 0.00000 0
0.00000 0.00000 0
0.00000 0.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 0.00000 0
0.00000 0.00000 0
0.00000 0.00000 0
0.00000 0.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.00000 90.00000 0
0.50000
64 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 25 26 27 28 29 30 31
32 33 34 35 36 37 38 39 40 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59
60 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80
6
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