[Wien] Print plane wave coefficients flom LAPW1 with -p option

Oleg Rubel orubel at lakeheadu.ca
Wed Jan 8 01:20:54 CET 2014


Dear Users and Developers,

I attempt to print WF coefficients using the option 'WFPRI' in
'case.in1(c)' file. It works well for a serial run, but fails in
MPI-parallel execution (x lapw1 -p). The program crashes with a
segmentation fault after eigenvalues for the first k-point are written
in case.output1_1

The error does not occur, if I change to the option 'WFFIL' (output
only the binary vector file).

Here is a relevant part of 'prtkpt.F' file:

      IF (.NOT. SPRSWF) THEN
         IF (PRNTWF) THEN
            CALL WFPNT(NV+NLO,NE,NUME) ! <<< this is where the problem
originates
            CALL WFPNT1(sx(kpoint),sy(kpoint),sz(kpoint),NV+NLO,NE,NUME)
         ENDIF
         IF (WFTAPE) THEN  ! this part works fine
            CALL TAPEWF(KNAME(KPOINT),SX(KPOINT),SY(KPOINT),SZ(KPOINT), &
                         NV+NLO,NE,WEIGHT(KPOINT),IPGR(KPOINT))
         ENDIF
      ENDIF

I wonder if anybody can reproduce this error? Any help/hints will be
highly appreciated.

Thank you in advance
Oleg



P.S.
Here are more specifics regarding the particular configuration:
Wien2k v13.1; Intel Fortran v11.0.074; MKL v10.1.0.015; MVAPICH2


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