Dear Wien users
I am trying to do calculations for monoclinic Zr2Ni7 with the following struct
file:
CXZ LATTICE,NONEQUIV.ATOMS: 612_B2/m
MODE OF CALC=RELA unit=ang
23.041440 8.877937 15.561901 90.000000 90.000000 95.830000
ATOM -1: X=0.61330000 Y=0.21150000 Z=0.00000000
MULT= 2 ISPLIT= 8
-1: X=0.38670000 Y=0.78850000 Z=0.00000000
Zr1 NPT= 781 R0=0.00010000 RMT= 2.4300 Z: 40.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.88400000 Y=0.26950000 Z=0.00000000
MULT= 2 ISPLIT= 8
-2: X=0.11600000 Y=0.73050000 Z=0.00000000
Zr2 NPT= 781 R0=0.00050000 RMT= 2.4300 Z: 40.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.24600000 Y=0.25610000 Z=0.00000000
MULT= 2 ISPLIT= 8
-3: X=0.75400000 Y=0.74390000 Z=0.00000000
Ni1 NPT= 781 R0=0.00050000 RMT= 0.0600 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.07620000 Y=0.20750000 Z=0.16250000
MULT= 4 ISPLIT= 8
-4: X=0.92380000 Y=0.79250000 Z=0.83750000
-4: X=0.92380000 Y=0.79250000 Z=0.16250000
-4: X=0.07620000 Y=0.20750000 Z=0.83750000
Ni2 NPT= 781 R0=0.00050000 RMT= 0.0600 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.42080000 Y=0.29740000 Z=0.16790000
MULT= 4 ISPLIT= 8
-5: X=0.57920000 Y=0.70260000 Z=0.83210000
-5: X=0.57920000 Y=0.70260000 Z=0.16790000
-5: X=0.42080000 Y=0.29740000 Z=0.83210000
Ni3 NPT= 781 R0=0.00050000 RMT= 0.0600 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.25070000 Y=0.50330000 Z=0.24640000
MULT= 4 ISPLIT= 8
-6: X=0.74930000 Y=0.49670000 Z=0.75360000
-6: X=0.74930000 Y=0.49670000 Z=0.24640000
-6: X=0.25070000 Y=0.50330000 Z=0.75360000
Ni4 NPT= 781 R0=0.00050000 RMT= 0.0600 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
4 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
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
3
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
4
I am getting the following error in dstart.
Commandline: x dstart
Program input is: ""
forrtl: severe (24): end-of-file during read, unit 81, file
/home/sanjeev/Wien_Computes/Zr2Ni7_1/Zr2Ni7_1.rsp
Image PC Routine Line Source
dstart 00000000004B6F1D Unknown Unknown Unknown
dstart 00000000004B5A25 Unknown Unknown Unknown
dstart 00000000004657B9 Unknown Unknown Unknown
dstart 000000000043136D Unknown Unknown Unknown
dstart 0000000000430BBA Unknown Unknown Unknown
dstart 000000000044291D Unknown Unknown Unknown
dstart 000000000040F1D5 init_ 91 init.f
dstart 000000000040DF3D MAIN__ 9 dstart.f
dstart 00000000004032EC Unknown Unknown Unknown
libc.so.6 0000003343E1EA4D Unknown Unknown Unknown
dstart 00000000004031E9 Unknown Unknown Unknown
0.001u 0.002s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
error: command /usr/local/Wien2K/dstart dstart.def failed
Pl. help in overcoming this problem.
Best regards
Sanjeev
--
Dr. Sanjeev Kumar Srivastava
Assistant Professor
Department of Physics
Indian Institute of Technology Kharagpur
Kharagpur 721302
India
Ph.: 0091-3222-283854 (Office)
0091-3222-283855 (Residence)
Mobile: 0091-9735444091
-------------------------------------------
