[Wien] dstart error for a monoclinic lattice (wien2k 9.0 version).

[Sanjeev K. Srivastava]

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
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