[QE-users] Error in reading wfc files in ph.x and projwfc.x

Changpeng Lin cplin.phys at gmail.com
Thu Nov 8 04:55:38 CET 2018

Dear all,

Recently I compiled the latest qe v6.3 and found that pw.x worked well. But
any program (e.g. ph.x, bands.x and projwfc.x) that need to read the wfcs
generated by the scf calculation in pw.x would falied and report errors.

The error is:
forrtl: severe (24): end-of-file during read, unit 99, file
Image              PC                Routine            Line        Source

projwfc.x          0000000000B7CC73  Unknown               Unknown  Unknown
projwfc.x          0000000000BAC6C4  Unknown               Unknown  Unknown
projwfc.x          0000000000814AAE  Unknown               Unknown  Unknown
projwfc.x          00000000005F944A  Unknown               Unknown  Unknown
projwfc.x          00000000004802E7  Unknown               Unknown  Unknown
projwfc.x          0000000000408D7B  Unknown               Unknown  Unknown
projwfc.x          000000000040885E  Unknown               Unknown  Unknown
libc.so.6          00002B905B111B15  Unknown               Unknown  Unknown
projwfc.x          0000000000408769  Unknown               Unknown  Unknown

and no crash file is generated. In the *.out file, it stops at:
     Reading data from directory:

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = PBESOL ( 1  4 10  8 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

     G-vector sticks info
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        1361    1361    385               118955   118955   18197

I guess it is due to the compilation problem because if I used the qe that
was compiled by the supercomputer center and it can read my wfc files and
performs calculations.

For the compilation, I used intel impi, icc and ifort version 16.0.3 to
compile the qe v6.3. I configure it as:
./configure CC=icc CXX=icpc F90=ifort F77=ifort MPIF90=mpiifort
BLAS_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core"
SCALAPACK_LIBS="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64"
FFT_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core"

Then make all.

Changpeng Lin
Tsinghua University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181108/4e7f1a5b/attachment.html>

More information about the users mailing list