[Pw_forum] Help about vc-relax

Sergey Lisenkov proffess at yandex.ru
Mon Dec 5 18:41:11 CET 2005


Dear PWscf authors/users,

 I would like to add the next comment: I "successfully reproduced" this errors in my vc-relax calculations using 'damp-w' algoritm. The one studied system has no any symmetry, but when I fully restarted the calculations I got the error in 

>>      from checkallsym : error #         1
>>      not orthogonal operation

Other system has a symmetry, and after a lot of steps I got the same error. I am not sure, that I have this error with 2.1.5 version (I did a lot vc-relax calculations).
 
  Thanks,
    Sergey



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