[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
More information about the Pw_forum
mailing list