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["duan_semi" <abinit_duan@126.com>]

 

Dear all,

         When I optimize the structure of PbTiO_3 with different strains along c-axis, the c-axis  is  orthogonal to the a-b plane.  the attached file is my input file. I find that when strains are larger than a value,  the following error always appears:      

  wfsinp : enter
-P-0000  initwf : disk file gives npw=  6563 nband=    22 for k pt number=    1
-P-0000  initwf :    22 bands have been initialized from disk
-P-0000  initwf : disk file gives npw=  6541 nband=    22 for k pt number=    2
-P-0000  initwf :    22 bands have been initialized from disk
-P-0000  initwf : disk file gives npw=  6527 nband=    22 for k pt number=    3
-P-0000  initwf :    22 bands have been initialized from disk
-P-0000  leave_test : synchronization done...
 wfsinp: loop on k-points and spins done in parallel
 pareigocc : MPI_ALLREDUCE
-P-0000  leave_test : synchronization done...
 wfsinp: loop on k-points done in parallel
-P-0000 - newkpt: read input wf with ikpt,npw=   1    6563, make ikpt,npw=   1  148270
-P-0000
-P-0000  sphereboundary: BUG -
-P-0000   iloop,igb,mgb=       2     125     124
-P-0000   about to overwrite gbound.
-P-0000
-P-0000  leave_new : decision taken to exit ...
-P-0000  leave_new : synchronization done...
-P-0000  leave_new : exiting...
   

      Any suggestion will be helpful!

Thanks!

DWei

 

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