<div dir="ltr"><div><div><div>Dear all,<br><br>*First of all I would like to mention that I use Ubuntu 14.04 OS*<br><br></div>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.<br><br></div>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. <br><br></div><div>The error is like these (I copied from warning error since the previous lines are a lot and seems nothing going wrong):<br><br><div style="margin-left:40px">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<br>Warning: Nonexistent include directory "../include"<br>gfortran -g -pthread -o dist.x \<br> 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 <br>( cd ../../bin ; ln -fs ../PW/tools/dist.x . )<br>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<br>Warning: Nonexistent include directory "../include"<br>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<br>Warning: Nonexistent include directory "../include"<br>gfortran -g -pthread -o ev.x \<br> 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 <br>( cd ../../bin ; ln -fs ../PW/tools/ev.x . )<br>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<br>Warning: Nonexistent include directory "../include"<br>gfortran -g -pthread -o kpoints.x \<br> 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 <br>( cd ../../bin ; ln -fs ../PW/tools/kpoints.x . )<br>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<br>Warning: Nonexistent include directory "../include"<br>gfortran -g -pthread -o pwi2xsf.x \<br> 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 <br>( cd ../../bin ; ln -fs ../PW/tools/pwi2xsf.x . )<br>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<br>Warning: Nonexistent include directory "../include"<br>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 <br>( cd ../../bin ; ln -fs ../PW/tools/bands_FS.x . )<br>gfortran -O3 -g -c kvecs_FS.f<br>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 <br>( cd ../../bin ; ln -fs ../PW/tools/kvecs_FS.x . )<br>make[2]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/PW/tools'<br>make[1]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/PW'<br>( cd install ; make -f plugins_makefile neb || exit 1 )<br>make[1]: Entering directory `/home/efidwiindari/Downloads/espresso-5.2.0/install'<br>if test ! -d ../NEB; then \<br> (gzip -dc ../archive/neb-5.2.0.tar.gz | (cd ../ ; tar -xvf -)) ; fi<br><br>gzip: ../archive/neb-5.2.0.tar.gz: not in gzip format<br>tar: This does not look like a tar archive<br>tar: Exiting with failure status due to previous errors<br>make[1]: *** [uncompress-neb] Error 2<br>make[1]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/install'<br>make: *** [neb] Error 1<br>efidwiindari@efidwiindari-Aspire-E5-411:~/Downloads/espresso-5.2.0$ make neb<br>test -d bin || mkdir bin<br>cd install ; make -f extlibs_makefile libiotk<br>make[1]: Entering directory `/home/efidwiindari/Downloads/espresso-5.2.0/install'<br>if test ! -d ../S3DE; then \<br> (gzip -dc ../archive/iotk-1.2.beta.tar.gz | (cd ../; tar -xvf -)) ; \<br> if test -e Makefile_iotk; then \<br> (cp Makefile_iotk ../S3DE/iotk/src/Makefile); fi; \<br> if test -e iotk_config.h; then \<br> (cp iotk_config.h ../S3DE/iotk/include/iotk_config.h); fi; fi<br>cd ../S3DE/iotk/src; make lib+util; <br>make[2]: Entering directory `/home/efidwiindari/Downloads/espresso-5.2.0/S3DE/iotk/src'<br>make[2]: Nothing to be done for `lib+util'.<br>make[2]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/S3DE/iotk/src'<br>cd ../bin; ln -fs ../S3DE/iotk/tools/iotk .; \<br> ln -fs ../S3DE/iotk/src/iotk.x .; \<br> ln -fs ../S3DE/iotk/src/iotk_print_kinds.x .; \<br> cd ../; ln -fs S3DE/iotk iotk<br>make[1]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/install'<br>cd install ; make -f extlibs_makefile libelpa<br>make[1]: Entering directory `/home/efidwiindari/Downloads/espresso-5.2.0/install'<br>touch fake_libelpa.a<br>rm fake_libelpa.a<br>make[1]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/install'<br>( cd Modules ; make TLDEPS= all || exit 1 )<br>make[1]: Entering directory `/home/efidwiindari/Downloads/espresso-5.2.0/Modules'<br>( if test -x ../install/update_version ; then \<br> ../install/update_version; \<br> else if test ! -f version.f90 ; then \<br> cat <a href="http://version.f90.in">version.f90.in</a> > version.f90 ; fi ; fi ) <br>make[1]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/Modules'<br>( cd clib ; make TLDEPS= all || exit 1 )<br>make[1]: Entering directory `/home/efidwiindari/Downloads/espresso-5.2.0/clib'<br>make[1]: Nothing to be done for `all'.<br>make[1]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/clib'<br>( cd flib ; make TLDEPS= all || exit 1 )<br>make[1]: Entering directory `/home/efidwiindari/Downloads/espresso-5.2.0/flib'<br>make[1]: Nothing to be done for `all'.<br>make[1]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/flib'<br>cd install ; make -f extlibs_makefile liblapack<br>make[1]: Entering directory `/home/efidwiindari/Downloads/espresso-5.2.0/install'<br>if test ! -d ../lapack-3.2; then \<br> ( gzip -dc ../archive/lapack-3.2.tar.gz | (cd ../; tar -xvf -)); fi<br>if test -e make_lapack.inc; then \<br> (cp make_lapack.inc ../lapack-3.2/make.inc; \<br> cp Makefile_lapack ../lapack-3.2/SRC/Makefile; \<br> cp Makefile_lapack_testing_lin ../lapack-3.2/TESTING/LIN/Makefile; \<br> cd ../lapack-3.2; make lapacklib); else \<br> (echo "no configuration file found for lapack"; \<br> echo "run configure from main QE dir"); fi<br>make[2]: Entering directory `/home/efidwiindari/Downloads/espresso-5.2.0/lapack-3.2'<br>( cd INSTALL; make)<br>make[3]: Entering directory `/home/efidwiindari/Downloads/espresso-5.2.0/lapack-3.2/INSTALL'<br>make[3]: Nothing to be done for `all'.<br>make[3]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/lapack-3.2/INSTALL'<br>( cd SRC; make )<br>make[3]: Entering directory `/home/efidwiindari/Downloads/espresso-5.2.0/lapack-3.2/SRC'<br>make[3]: Nothing to be done for `all'.<br>make[3]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/lapack-3.2/SRC'<br>make[2]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/lapack-3.2'<br>make[1]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/install'<br>cd install ; make -f extlibs_makefile libblas<br>make[1]: Entering directory `/home/efidwiindari/Downloads/espresso-5.2.0/install'<br>if test ! -d ../BLAS; then \<br> ( gzip -dc ../archive/blas-1.tar.gz |(cd ../; tar -xvf -)); fi<br>if test -e make_blas.inc; then \<br> (cp make_blas.inc ../BLAS/make.inc; \<br> cd ../BLAS; make ); else \<br> (echo "no configuration file found for blas"; \<br> echo "run configure from main QE dir"); fi<br>make[2]: Entering directory `/home/efidwiindari/Downloads/espresso-5.2.0/BLAS'<br>make[2]: Nothing to be done for `all'.<br>make[2]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/BLAS'<br>make[1]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/install'<br>if test -d PW ; then \<br> ( cd PW ; make TLDEPS= all || exit 1) ; fi<br>make[1]: Entering directory `/home/efidwiindari/Downloads/espresso-5.2.0/PW'<br>( cd src ; make all || exit 1 )<br>make[2]: Entering directory `/home/efidwiindari/Downloads/espresso-5.2.0/PW/src'<br>if test -n "" ; then \<br> ( cd ../.. ; make || exit 1 ) ; fi<br>make[2]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/PW/src'<br>( cd tools ; make all || exit 1 )<br>make[2]: Entering directory `/home/efidwiindari/Downloads/espresso-5.2.0/PW/tools'<br>if test -n "" ; then \<br> ( cd ../.. ; make || exit 1 ) ; fi<br>make[2]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/PW/tools'<br>make[1]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/PW'<br>( cd install ; make -f plugins_makefile neb || exit 1 )<br>make[1]: Entering directory `/home/efidwiindari/Downloads/espresso-5.2.0/install'<br>if test ! -d ../NEB; then \<br> (gzip -dc ../archive/neb-5.2.0.tar.gz | (cd ../ ; tar -xvf -)) ; fi<br><br>gzip: ../archive/neb-5.2.0.tar.gz: not in gzip format<br>tar: This does not look like a tar archive<br>tar: Exiting with failure status due to previous errors<br>make[1]: *** [uncompress-neb] Error 2<br>make[1]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/install'<br>make: *** [neb] Error 1<br>efidwiindari@efidwiindari-Aspire-E5-411:~/Downloads/espresso-5.2.0$ make link<br>make: *** No rule to make target `link'. Stop.<br>efidwiindari@efidwiindari-Aspire-E5-411:~/Downloads/espresso-5.2.0$ make links<br>test -d bin || mkdir bin<br>( cd bin/ ; \<br> rm -f *.x ; \<br> for exe in ../*/*/*.x ../*/bin/* ; do \<br> if test ! -L $exe ; then ln -fs $exe . ; fi \<br> done ; \<br> [ -f ../WANT/wannier/dos.x ] && ln -fs ../WANT/wannier/dos.x ../bin/dos_want.x ; \<br> [ -f ../PP/src/dos.x ] && ln -fs ../PP/src/dos.x ../bin/dos.x ; \<br> [ -f ../WANT/wannier/bands.x ] && ln -fs ../WANT/wannier/bands.x ../bin/bands_want.x ; \<br> [ -f ../PP/src/dos.x ] && ln -fs ../PP/src/bands.x ../bin/bands.x ; \<br> [ -f ../W90/wannier90.x ] && ln -fs ../W90/wannier90.x ../bin/wannier90.x ; \<br> )<br>make: *** [links] Error 1<br></div><br><br></div><div>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: <br><br># FROM IOTK LIBRARY, VERSION 1.2.0<br># UNRECOVERABLE ERROR (ierr=-1)<br># ERROR IN: iotk_scan_dat (iotk_dat+CHARACTER1_0.f90:546)<br># CVS Revision: 1.27 <br># Dat not found<br>name=CELL_SYMMETRY<br><br></div><div>and below is the input file<br><br>&inputpp
<br> outdir='/home/efidwiindari/Downloads/espresso-4.3.2/tempdir/FAPIks/',
<br> prefix='FAPIks',
<br> ngauss=-1,
<br> Emin=-19.0,
<br> Emax=8.0,
<br> deltaE=0.1,<br> lsym=.true.
<br> filpdos='FAPIks.pdos'
<br>/</div><div><br></div>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). <br><div><div><br></div><div>following is the error message on the terminal:<br><br>test -d bin || mkdir bin<br>( cd bin/ ; \<br> rm -f *.x ; \<br> for exe in ../*/*/*.x ../*/bin/* ; do \<br> if test ! -L $exe ; then ln -fs $exe . ; fi \<br> done ; \<br> [ -f ../WANT/wannier/dos.x ] && ln -fs ../WANT/wannier/dos.x ../bin/dos_want.x ; \<br> [ -f ../PP/src/dos.x ] && ln -fs ../PP/src/dos.x ../bin/dos.x ; \<br> [ -f ../WANT/wannier/bands.x ] && ln -fs ../WANT/wannier/bands.x ../bin/bands_want.x ; \<br> [ -f ../PP/src/dos.x ] && ln -fs ../PP/src/bands.x ../bin/bands.x ; \<br> [ -f ../W90/wannier90.x ] && ln -fs ../W90/wannier90.x ../bin/wannier90.x ; \<br> )<br>make: *** [links] Error 1<br><br></div><div>Any comment and/or suggestion on this issue would be really appreciated. Thank you all for your time. <br><br></div><div>Best Regards,<br><br></div><div>Efi Dwi Indari<br></div><div>Research Assistant, Bandung Institute of Technology<br></div><div><br><br></div></div></div>