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@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@efidwiindari-Aspire-E5-411:~/Downloads/espresso-5.2.0$ make link make: *** No rule to make target `link'. Stop. efidwiindari@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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