[QE-users] Error in reading wfc files in ph.x and projwfc.x
cplin.phys at gmail.com
Thu Nov 8 04:55:38 CET 2018
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
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"
FFT_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core"
Then make all.
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