[Pw_forum] 'not orthogonal operation' problem

Ker Park kerpark at hotmail.com
Sat May 4 13:45:03 CEST 2013


Dear all,
I am running a phonon dispersion simulation.
My scf calculation was done without errors. K_POINTS were set as 9 9 3 0 0 0,
and the simulation was running on 16 processors (4:4).
Right after I started the ph.x simulation with nq1=6, nq2=6, nq3=6, it crashed with an error message,
----------------------------------------------------------------------------------------------------

     Parallel version (MPI), running on    16 processors
     R & G space division:  proc/pool =   16
     Ultrasoft (Vanderbilt) Pseudopotentials
   Info: using nr1, nr2, nr3 values from input
   Info: using nr1s, nr2s, nr3s values from input
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from checkallsym : error #         3
     not orthogonal operation
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
-------------------------------------------------------------------------------------------------------------
I looked up for the similar issues, but there was no problems like this with 'ph.x' simulation.
Please suggest me any solutions.
Thank you.

 		 	   		  
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