[Pw_forum] cannot get .projwfc.x bin in 5.x version
efi dwi indari
efidwiindari at gmail.com
Fri Mar 11 09:00:35 CET 2016
Dear all,
*First of all I would like to mention that I use Ubuntu 14.04 OS*
I am now almost in the end of my calculation target. I would like to obtain
pdos graphs with projwfc.x bin. In the middle of calculation, I was running
out of memory then I moved all files from /home/... to /media/... After
moving, I executed the bin but permission was denied. Then I was thinking
that the execution should be in /home/... Thus, I cleaned up all files in
my /home/.. directory but it gave me the same warning: permission was
denied.
Afterwards, I started all over from the very beginning. I downloaded the
.tar.gz from download page. Unfortunately, after ./configure and make all,
all 5.x versions did not give me projwfc.x executable bin.
The error is like these (I copied from warning error since the previous
lines are a lot and seems nothing going wrong):
fortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../include -I../../iotk/src -I../../Modules -I../src -I. -c dist.f90
Warning: Nonexistent include directory "../include"
gfortran -g -pthread -o dist.x \
dist.o ../src/libpw.a ../../Modules/libqemod.a ../../flib/ptools.a
../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a
/home/efidwiindari/Downloads/espresso-5.2.0/lapack-3.2/lapack.a
/home/efidwiindari/Downloads/espresso-5.2.0/BLAS/blas.a
( cd ../../bin ; ln -fs ../PW/tools/dist.x . )
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../include -I../../iotk/src -I../../Modules -I../src -I. -c ev_xml.f90
Warning: Nonexistent include directory "../include"
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../include -I../../iotk/src -I../../Modules -I../src -I. -c ev.f90
Warning: Nonexistent include directory "../include"
gfortran -g -pthread -o ev.x \
ev.o ev_xml.o ../src/libpw.a ../../Modules/libqemod.a
../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a
../../iotk/src/libiotk.a
/home/efidwiindari/Downloads/espresso-5.2.0/lapack-3.2/lapack.a
/home/efidwiindari/Downloads/espresso-5.2.0/BLAS/blas.a
( cd ../../bin ; ln -fs ../PW/tools/ev.x . )
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../include -I../../iotk/src -I../../Modules -I../src -I. -c kpoints.f90
Warning: Nonexistent include directory "../include"
gfortran -g -pthread -o kpoints.x \
kpoints.o ../src/libpw.a ../../Modules/libqemod.a
../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a
../../iotk/src/libiotk.a
/home/efidwiindari/Downloads/espresso-5.2.0/lapack-3.2/lapack.a
/home/efidwiindari/Downloads/espresso-5.2.0/BLAS/blas.a
( cd ../../bin ; ln -fs ../PW/tools/kpoints.x . )
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../include -I../../iotk/src -I../../Modules -I../src -I. -c pwi2xsf.f90
Warning: Nonexistent include directory "../include"
gfortran -g -pthread -o pwi2xsf.x \
pwi2xsf.o ../src/libpw.a ../../Modules/libqemod.a
../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a
../../iotk/src/libiotk.a
/home/efidwiindari/Downloads/espresso-5.2.0/lapack-3.2/lapack.a
/home/efidwiindari/Downloads/espresso-5.2.0/BLAS/blas.a
( cd ../../bin ; ln -fs ../PW/tools/pwi2xsf.x . )
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../include -I../../iotk/src -I../../Modules -I../src -I. -c bands_FS.f90
Warning: Nonexistent include directory "../include"
gfortran -g -pthread -o bands_FS.x bands_FS.o
/home/efidwiindari/Downloads/espresso-5.2.0/lapack-3.2/lapack.a
/home/efidwiindari/Downloads/espresso-5.2.0/BLAS/blas.a
( cd ../../bin ; ln -fs ../PW/tools/bands_FS.x . )
gfortran -O3 -g -c kvecs_FS.f
gfortran -g -pthread -o kvecs_FS.x kvecs_FS.o
/home/efidwiindari/Downloads/espresso-5.2.0/lapack-3.2/lapack.a
/home/efidwiindari/Downloads/espresso-5.2.0/BLAS/blas.a
( cd ../../bin ; ln -fs ../PW/tools/kvecs_FS.x . )
make[2]: Leaving directory
`/home/efidwiindari/Downloads/espresso-5.2.0/PW/tools'
make[1]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/PW'
( cd install ; make -f plugins_makefile neb || exit 1 )
make[1]: Entering directory
`/home/efidwiindari/Downloads/espresso-5.2.0/install'
if test ! -d ../NEB; then \
(gzip -dc ../archive/neb-5.2.0.tar.gz | (cd ../ ; tar -xvf -)) ; fi
gzip: ../archive/neb-5.2.0.tar.gz: not in gzip format
tar: This does not look like a tar archive
tar: Exiting with failure status due to previous errors
make[1]: *** [uncompress-neb] Error 2
make[1]: Leaving directory
`/home/efidwiindari/Downloads/espresso-5.2.0/install'
make: *** [neb] Error 1
efidwiindari at efidwiindari-Aspire-E5-411:~/Downloads/espresso-5.2.0$ make neb
test -d bin || mkdir bin
cd install ; make -f extlibs_makefile libiotk
make[1]: Entering directory
`/home/efidwiindari/Downloads/espresso-5.2.0/install'
if test ! -d ../S3DE; then \
(gzip -dc ../archive/iotk-1.2.beta.tar.gz | (cd ../; tar -xvf -)) ; \
if test -e Makefile_iotk; then \
(cp Makefile_iotk ../S3DE/iotk/src/Makefile); fi; \
if test -e iotk_config.h; then \
(cp iotk_config.h ../S3DE/iotk/include/iotk_config.h); fi; fi
cd ../S3DE/iotk/src; make lib+util;
make[2]: Entering directory
`/home/efidwiindari/Downloads/espresso-5.2.0/S3DE/iotk/src'
make[2]: Nothing to be done for `lib+util'.
make[2]: Leaving directory
`/home/efidwiindari/Downloads/espresso-5.2.0/S3DE/iotk/src'
cd ../bin; ln -fs ../S3DE/iotk/tools/iotk .; \
ln -fs ../S3DE/iotk/src/iotk.x .; \
ln -fs ../S3DE/iotk/src/iotk_print_kinds.x .; \
cd ../; ln -fs S3DE/iotk iotk
make[1]: Leaving directory
`/home/efidwiindari/Downloads/espresso-5.2.0/install'
cd install ; make -f extlibs_makefile libelpa
make[1]: Entering directory
`/home/efidwiindari/Downloads/espresso-5.2.0/install'
touch fake_libelpa.a
rm fake_libelpa.a
make[1]: Leaving directory
`/home/efidwiindari/Downloads/espresso-5.2.0/install'
( cd Modules ; make TLDEPS= all || exit 1 )
make[1]: Entering directory
`/home/efidwiindari/Downloads/espresso-5.2.0/Modules'
( if test -x ../install/update_version ; then \
../install/update_version; \
else if test ! -f version.f90 ; then \
cat version.f90.in > version.f90 ; fi ; fi )
make[1]: Leaving directory
`/home/efidwiindari/Downloads/espresso-5.2.0/Modules'
( cd clib ; make TLDEPS= all || exit 1 )
make[1]: Entering directory
`/home/efidwiindari/Downloads/espresso-5.2.0/clib'
make[1]: Nothing to be done for `all'.
make[1]: Leaving directory
`/home/efidwiindari/Downloads/espresso-5.2.0/clib'
( cd flib ; make TLDEPS= all || exit 1 )
make[1]: Entering directory
`/home/efidwiindari/Downloads/espresso-5.2.0/flib'
make[1]: Nothing to be done for `all'.
make[1]: Leaving directory
`/home/efidwiindari/Downloads/espresso-5.2.0/flib'
cd install ; make -f extlibs_makefile liblapack
make[1]: Entering directory
`/home/efidwiindari/Downloads/espresso-5.2.0/install'
if test ! -d ../lapack-3.2; then \
( gzip -dc ../archive/lapack-3.2.tar.gz | (cd ../; tar -xvf -)); fi
if test -e make_lapack.inc; then \
(cp make_lapack.inc ../lapack-3.2/make.inc; \
cp Makefile_lapack ../lapack-3.2/SRC/Makefile; \
cp Makefile_lapack_testing_lin ../lapack-3.2/TESTING/LIN/Makefile; \
cd ../lapack-3.2; make lapacklib); else \
(echo "no configuration file found for lapack"; \
echo "run configure from main QE dir"); fi
make[2]: Entering directory
`/home/efidwiindari/Downloads/espresso-5.2.0/lapack-3.2'
( cd INSTALL; make)
make[3]: Entering directory
`/home/efidwiindari/Downloads/espresso-5.2.0/lapack-3.2/INSTALL'
make[3]: Nothing to be done for `all'.
make[3]: Leaving directory
`/home/efidwiindari/Downloads/espresso-5.2.0/lapack-3.2/INSTALL'
( cd SRC; make )
make[3]: Entering directory
`/home/efidwiindari/Downloads/espresso-5.2.0/lapack-3.2/SRC'
make[3]: Nothing to be done for `all'.
make[3]: Leaving directory
`/home/efidwiindari/Downloads/espresso-5.2.0/lapack-3.2/SRC'
make[2]: Leaving directory
`/home/efidwiindari/Downloads/espresso-5.2.0/lapack-3.2'
make[1]: Leaving directory
`/home/efidwiindari/Downloads/espresso-5.2.0/install'
cd install ; make -f extlibs_makefile libblas
make[1]: Entering directory
`/home/efidwiindari/Downloads/espresso-5.2.0/install'
if test ! -d ../BLAS; then \
( gzip -dc ../archive/blas-1.tar.gz |(cd ../; tar -xvf -)); fi
if test -e make_blas.inc; then \
(cp make_blas.inc ../BLAS/make.inc; \
cd ../BLAS; make ); else \
(echo "no configuration file found for blas"; \
echo "run configure from main QE dir"); fi
make[2]: Entering directory
`/home/efidwiindari/Downloads/espresso-5.2.0/BLAS'
make[2]: Nothing to be done for `all'.
make[2]: Leaving directory
`/home/efidwiindari/Downloads/espresso-5.2.0/BLAS'
make[1]: Leaving directory
`/home/efidwiindari/Downloads/espresso-5.2.0/install'
if test -d PW ; then \
( cd PW ; make TLDEPS= all || exit 1) ; fi
make[1]: Entering directory `/home/efidwiindari/Downloads/espresso-5.2.0/PW'
( cd src ; make all || exit 1 )
make[2]: Entering directory
`/home/efidwiindari/Downloads/espresso-5.2.0/PW/src'
if test -n "" ; then \
( cd ../.. ; make || exit 1 ) ; fi
make[2]: Leaving directory
`/home/efidwiindari/Downloads/espresso-5.2.0/PW/src'
( cd tools ; make all || exit 1 )
make[2]: Entering directory
`/home/efidwiindari/Downloads/espresso-5.2.0/PW/tools'
if test -n "" ; then \
( cd ../.. ; make || exit 1 ) ; fi
make[2]: Leaving directory
`/home/efidwiindari/Downloads/espresso-5.2.0/PW/tools'
make[1]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/PW'
( cd install ; make -f plugins_makefile neb || exit 1 )
make[1]: Entering directory
`/home/efidwiindari/Downloads/espresso-5.2.0/install'
if test ! -d ../NEB; then \
(gzip -dc ../archive/neb-5.2.0.tar.gz | (cd ../ ; tar -xvf -)) ; fi
gzip: ../archive/neb-5.2.0.tar.gz: not in gzip format
tar: This does not look like a tar archive
tar: Exiting with failure status due to previous errors
make[1]: *** [uncompress-neb] Error 2
make[1]: Leaving directory
`/home/efidwiindari/Downloads/espresso-5.2.0/install'
make: *** [neb] Error 1
efidwiindari at efidwiindari-Aspire-E5-411:~/Downloads/espresso-5.2.0$ make
link
make: *** No rule to make target `link'. Stop.
efidwiindari at efidwiindari-Aspire-E5-411:~/Downloads/espresso-5.2.0$ make
links
test -d bin || mkdir bin
( cd bin/ ; \
rm -f *.x ; \
for exe in ../*/*/*.x ../*/bin/* ; do \
if test ! -L $exe ; then ln -fs $exe . ; fi \
done ; \
[ -f ../WANT/wannier/dos.x ] && ln -fs ../WANT/wannier/dos.x
../bin/dos_want.x ; \
[ -f ../PP/src/dos.x ] && ln -fs ../PP/src/dos.x ../bin/dos.x ; \
[ -f ../WANT/wannier/bands.x ] && ln -fs ../WANT/wannier/bands.x
../bin/bands_want.x ; \
[ -f ../PP/src/dos.x ] && ln -fs ../PP/src/bands.x ../bin/bands.x ; \
[ -f ../W90/wannier90.x ] && ln -fs ../W90/wannier90.x
../bin/wannier90.x ; \
)
make: *** [links] Error 1
Then I moved to espresso-4.3.2 and yes, I got it but after several
modification in the input file, (e.g. &inputtpp as the namelist and
lsym=.true.) there was still error on the output file as shown below:
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=-1)
# ERROR IN: iotk_scan_dat (iotk_dat+CHARACTER1_0.f90:546)
# CVS Revision: 1.27
# Dat not found
name=CELL_SYMMETRY
and below is the input file
&inputpp
outdir='/home/efidwiindari/Downloads/espresso-4.3.2/tempdir/FAPIks/',
prefix='FAPIks',
ngauss=-1,
Emin=-19.0,
Emax=8.0,
deltaE=0.1,
lsym=.true.
filpdos='FAPIks.pdos'
/
I also have tried to copy the bin and after ./configure, I typed make links
since the link is broken (shown on the file type in the explorer).
following is the error message on the terminal:
test -d bin || mkdir bin
( cd bin/ ; \
rm -f *.x ; \
for exe in ../*/*/*.x ../*/bin/* ; do \
if test ! -L $exe ; then ln -fs $exe . ; fi \
done ; \
[ -f ../WANT/wannier/dos.x ] && ln -fs ../WANT/wannier/dos.x
../bin/dos_want.x ; \
[ -f ../PP/src/dos.x ] && ln -fs ../PP/src/dos.x ../bin/dos.x ; \
[ -f ../WANT/wannier/bands.x ] && ln -fs ../WANT/wannier/bands.x
../bin/bands_want.x ; \
[ -f ../PP/src/dos.x ] && ln -fs ../PP/src/bands.x ../bin/bands.x ; \
[ -f ../W90/wannier90.x ] && ln -fs ../W90/wannier90.x
../bin/wannier90.x ; \
)
make: *** [links] Error 1
Any comment and/or suggestion on this issue would be really appreciated.
Thank you all for your time.
Best Regards,
Efi Dwi Indari
Research Assistant, Bandung Institute of Technology
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