[Wien] Difficulty with init_lapw

[Gerd Steinle-Neumann]

Hi Patrick --

this is a well known problem with monoclinic symmetry, and well 
documented in the archive of the mailing list. See for example the 
thread  under 
zeus.theochem.tuwien.ac.at/pipermail/wien/2003-November/001420.html

All the best,
Gerd.


Patrick Robbins wrote:

>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)
>
>
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>  
>