[Wien] Re: Wien digest, Vol 1 #91 - 38 msgs

SENAPATI, Laxmidhar senapl at berkeley.edu
Wed Feb 9 00:39:15 CET 2005


Hi Stefan,

  I was testing with TiC from the example as encounter the same problem with my struct file. Here 
is the struct file that I was trying.

Thanks
Lax
TiC
F   LATTICE,NONEQUIV.ATOMS:  2 225 Fm-3m
MODE OF CALC=RELA unit=ang
   8.442749  8.442749  8.442749 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
           MULT= 1          ISPLIT= 2
Ti1        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 22.0
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=0.00000000 Z=0.00000000
           MULT= 1          ISPLIT= 2
C 1        NPT=  781  R0=0.00010000 RMT=    1.9000   Z:  6.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
   48      NUMBER OF SYMMETRY OPERATIONS
  1 0 0 0.0000000
  0 1 0 0.0000000
  0 0 1 0.0000000
        1
-1 0 0 0.0000000
  0-1 0 0.0000000
  0 0 1 0.0000000
        2
-1 0 0 0.0000000
  0 1 0 0.0000000
  0 0-1 0.0000000
        3
  1 0 0 0.0000000
  0-1 0 0.0000000
  0 0-1 0.0000000
        4
  0 0 1 0.0000000
  1 0 0 0.0000000
  0 1 0 0.0000000
        5
  0 0 1 0.0000000
-1 0 0 0.0000000
  0-1 0 0.0000000
        6
  0 0-1 0.0000000
-1 0 0 0.0000000
  0 1 0 0.0000000
        7
  0 0-1 0.0000000
  1 0 0 0.0000000
  0-1 0 0.0000000
        8
  0 1 0 0.0000000
  0 0 1 0.0000000
  1 0 0 0.0000000
        9
  0-1 0 0.0000000
  0 0 1 0.0000000
-1 0 0 0.0000000
       10
  0 1 0 0.0000000
  0 0-1 0.0000000
-1 0 0 0.0000000
       11
  0-1 0 0.0000000
  0 0-1 0.0000000
  1 0 0 0.0000000
       12
  0 1 0 0.0000000
  1 0 0 0.0000000
  0 0-1 0.0000000
       13
  0-1 0 0.0000000
-1 0 0 0.0000000
  0 0-1 0.0000000
       14
  0 1 0 0.0000000
-1 0 0 0.0000000
  0 0 1 0.0000000
       15
  0-1 0 0.0000000
  1 0 0 0.0000000
  0 0 1 0.0000000
       16
  1 0 0 0.0000000
  0 0 1 0.0000000
  0-1 0 0.0000000
       17
-1 0 0 0.0000000
  0 0 1 0.0000000
  0 1 0 0.0000000
       18
-1 0 0 0.0000000
  0 0-1 0.0000000
  0-1 0 0.0000000
       19
  1 0 0 0.0000000
  0 0-1 0.0000000
  0 1 0 0.0000000
       20
  0 0 1 0.0000000
  0 1 0 0.0000000
-1 0 0 0.0000000
       21
  0 0 1 0.0000000
  0-1 0 0.0000000
  1 0 0 0.0000000
       22
  0 0-1 0.0000000
  0 1 0 0.0000000
  1 0 0 0.0000000
       23
  0 0-1 0.0000000
  0-1 0 0.0000000
-1 0 0 0.0000000
       24
-1 0 0 0.0000000
  0-1 0 0.0000000
  0 0-1 0.0000000
       25
  1 0 0 0.0000000
  0 1 0 0.0000000
  0 0-1 0.0000000
       26
  1 0 0 0.0000000
  0-1 0 0.0000000
  0 0 1 0.0000000
       27
-1 0 0 0.0000000
  0 1 0 0.0000000
  0 0 1 0.0000000
       28
  0 0-1 0.0000000
-1 0 0 0.0000000
  0-1 0 0.0000000
       29
  0 0-1 0.0000000
  1 0 0 0.0000000
  0 1 0 0.0000000
       30
  0 0 1 0.0000000
  1 0 0 0.0000000
  0-1 0 0.0000000
       31
  0 0 1 0.0000000
-1 0 0 0.0000000
  0 1 0 0.0000000
       32
  0-1 0 0.0000000
  0 0-1 0.0000000
-1 0 0 0.0000000
       33
  0 1 0 0.0000000
  0 0-1 0.0000000
  1 0 0 0.0000000
       34
  0-1 0 0.0000000
  0 0 1 0.0000000
  1 0 0 0.0000000
       35
  0 1 0 0.0000000
  0 0 1 0.0000000
-1 0 0 0.0000000
       36
  0-1 0 0.0000000
-1 0 0 0.0000000
  0 0 1 0.0000000
       37
  0 1 0 0.0000000
  1 0 0 0.0000000
  0 0 1 0.0000000
       38
  0-1 0 0.0000000
  1 0 0 0.0000000
  0 0-1 0.0000000
       39
  0 1 0 0.0000000
-1 0 0 0.0000000
  0 0-1 0.0000000
       40
-1 0 0 0.0000000
  0 0-1 0.0000000
  0 1 0 0.0000000
       41
  1 0 0 0.0000000
  0 0-1 0.0000000
  0-1 0 0.0000000
       42
  1 0 0 0.0000000
  0 0 1 0.0000000
  0 1 0 0.0000000
       43
-1 0 0 0.0000000
  0 0 1 0.0000000
  0-1 0 0.0000000
       44
  0 0-1 0.0000000
  0-1 0 0.0000000
  1 0 0 0.0000000
       45
  0 0-1 0.0000000
  0 1 0 0.0000000
-1 0 0 0.0000000
       46
  0 0 1 0.0000000
  0-1 0 0.0000000
-1 0 0 0.0000000
       47
  0 0 1 0.0000000
  0 1 0 0.0000000
  1 0 0 0.0000000
       48

PS: Not only I get the message in my computer I also get the same thing in NCSA machines.




>  somehow lstart does not produce case.in2_st, case.in2 and case.in1 
> though it produces all other files including optional files and some 
> other files such as case.in2_sy and case.in2_ls. Could anyone tell me 
> what is the problem with it? Infact there is no error messages for it.  
> Infact there is error message when I run dstart( for those missing files).

This indicates an error in symmetry (check case.outputs), which in turn
indicates an error in your case.struct. If you are unable to solve it,
report your case.struct to the mailing list, and tell us what kind of
structure you want to produce.

Stefaan






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