25.04.2013 10:45, saurabh samant wrote:
On 4/25/13, Peter Blaha <pbl...@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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