[Wien] program stops after few scf cycles
AJAY SINGH VERMA
ajay_phy at hotmail.com
Mon May 7 13:21:00 CEST 2012
respected users,
the scf cycle terminates itself after 5th iteration leaving LAPW2 file error
below is my .struct file..Plz help.
thanks
A.S.Verma
B LATTICE,NONEQUIV.ATOMS: 3 122 I-42d
MODE OF CALC=RELA
10.754000 10.754000 21.413000 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 2 ISPLIT=-2
-1: X=0.50000000 Y=0.00000000 Z=0.75000000
Sb1 NPT= 781 R0=0.00001000 RMT= 2.47000 Z:51.00
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= 2 ISPLIT=-2
-2: X=0.00000000 Y=0.50000000 Z=0.75000000
As1 NPT= 781 R0=0.00005000 RMT= 2.22000 Z:33.00
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.22620000 Y=0.25000000 Z=0.62500000
MULT= 4 ISPLIT= 8
-3: X=0.77380000 Y=0.75000000 Z=0.62500000
-3: X=0.25000000 Y=0.77380000 Z=0.37500000
-3: X=0.75000000 Y=0.22620000 Z=0.37500000
Ga1 NPT= 781 R0=0.00005000 RMT= 2.00000 Z:31.00
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
8 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
3
0-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
4
-1 0 0 0.50000000
0 1 0 0.00000000
0 0-1 0.75000000
5
1 0 0 0.50000000
0-1 0 0.00000000
0 0-1 0.75000000
6
0-1 0 0.50000000
-1 0 0 0.00000000
0 0 1 0.75000000
7
0 1 0 0.50000000
1 0 0 0.00000000
0 0 1 0.75000000
8
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