[Wien] (no subject)

[Lyudmila Dobysheva]

25.04.2013 10:45, saurabh samant wrote:
> On 4/25/13, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
>> During init_lapw   the program   symmetry should write a new structfile
>> case.struct_st  which contains the symmetry operations.
>> init_lapw should copy this new struct file to case.struct and thus you
>> should have it.

> But there is
> another struct_st file which did show 48 symmetry operations as
> pointed out by Prof. Cottenier. And I think this is the complete
> structure file which is used for further calculations by computer. I
> am sending this file. Nevertheless the problem remains same.-- 

This new file case.struct_st is o'k, and it should work. My guess is 
that in initialization it was yet not copied to case.struct

Make a fresh directory with only the new struct file with the correct 
name, repeat initialization, and if there will be errors - make a new 
letter with all details and diagnostic again.

Best wishes
   Lyudmila Dobysheva
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