[Pw_forum] Help about vc-relax

[You Lin]

Dear Paolo:

Still got a question: After my first run, I wish to start a from the 
silicon.save by changing the control option:

restart_mode='restart'

Then the the code reported:

     Program PWSCF     v.3.0    starts ...
     Today is  4Dec2005 at 19:42: 4

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:

     ntypx = 10   npk = 40000  lmax =  3
     nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8

     Starting configuration read from file   silicon.save

     Reading file silicon.save
     warning: symmetry operation # 25 not allowed.   fractional 
translation:
       0.2578067  0.2525927  0.2401578  in crystal coordinates

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

     stopping ...
---------------- End of output --------------------------------

The symmetry is wrong again? I was using symmetry-conserving algorithm: 
the Wentzcovitch algorithm (cell_dynamics='damp-w'). And it runs fine
if I start from scratch.

Thanks for the help in advance.

________________________________________

You Lin

Department of Physics
University of South Florida
4202 East Fowler Avenue
Tampa, FL 33620
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Tel: (813)396-9220 [Office]

Homepage: http://shell.cas.usf.edu/~ylin
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