[Wien] Difficulty with init_lapw

[Patrick Robbins]

Hello,

Thanks for all of your help with converting the vasp contcar file into a 
struct file.

I believe I have created a valid struct file, which is pasted below.  However, 
I am having difficulty with init_lapw.  The first problem I had was that the 
struct file gets truncated after the first three or four lines when it is 
overwritten by *.struct_st just before kgen runs.  I can get around this by 
copying the correct struct file back and continuing init_lapw from kgen (I 
have described this here for the sake of providing complete details).  The 
problem now is that, after I finish running init_lapw as described, the in2 
file isn't complete because the *.in2_sy file generated by symmetry is empty. 
Any help is appreciated.

Thanks,

Patrick


Here are the struct and inst files:

rTitle                                                                         
CXZ LATTICE,NONEQUIV.ATOMS:  4 12 C2/m
             RELA
  9.447104 10.661686 16.254078 90.000000 90.000000124.007486
ATOM   1: X=0.48018789 Y=0.24004080 Z=0.00000000
          MULT= 2          ISPLIT= 8
       1: X=0.51981211 Y=0.75995920 Z=0.00000000
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=0.51536555 Y=0.25643840 Z=0.66774830
          MULT= 4          ISPLIT= 8
       2: X=0.48463445 Y=0.74356160 Z=0.66774830
       2: X=0.48463445 Y=0.74356160 Z=0.33225170
       2: X=0.51536555 Y=0.25643840 Z=0.33225170
Ti2        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   3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
N 1        NPT=  781  R0=0.00010000 RMT=    0.7500   Z:  7.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   4: X=0.50000000 Y=0.50000000 Z=0.16607550
          MULT= 2          ISPLIT= 8
       4: X=0.50000000 Y=0.50000000 Z=0.83392450
N 2        NPT=  781  R0=0.00010000 RMT=    0.7500   Z:  7.0
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 0.0000000
 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

Ti
Ar 2 5
3, 2,2.0  N
3, 2,0.0  N
4,-1,1.0  N
4,-1,1.0  N
Ti
Ar 2 5
3, 2,2.0  N
3, 2,0.0  N
4,-1,1.0  N
4,-1,1.0  N
N
He 3 5
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,0.0  N
2,-2,2.0  N
2,-2,0.0  N
N
He 3 5
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,0.0  N
2,-2,2.0  N
2,-2,0.0  N
****
****         END of input (instgen_lapw)