Is this the same file as before (oxylate)? The structure you sent is obviously very wrong (missing H I suspect), so will never work.
Did you check a standard, e.g. TiC? N.B. for some volunteer. It would be good to have a little utility that checks the sanity of a Wien2k installation, e.g. doing various things such as "which lapw0", check on "hup" and some very simple serial commands (e.g. x nn ; x lapw0). It might save a lot of questions. On Wed, Dec 4, 2019 at 11:38 AM Ashwani Kumar <ashwani....@gmail.com> wrote: > Hi, > I upgraded wien2k version from 16 yo 19.1 (remove earlier one, fresh > installation of W2K_19.1) on 6 core(x2thread) PC. This time LIBxc, fftw3 > also installed and suitable libraries linked to compiler option in site > configuration (as mentioned in mailing list threads). WIEN2k_19.1 compiled > successfully (in 3rd attempt). No problem during "init_lapw" but error > files without any message is being generated for LAPW1 and calculation > crashed at LAPW2 with message: > > 'LAPW2' - can't open unit: 15 > > 'LAPW2' - filename: hfo_gga_opt.tmp > > 'LAPW2' - status: scratch form: unformatted > > ** testerror: Error in Parallel LAPW2 > > *********************** WIEN2k_OPTIONS*********************************** > current:FOPT:-ffree-form -O2 -ftree-vectorize -march=native > -ffree-line-length-none -ffpe-summary=none > current:FPOPT:-ffree-form -O2 -ftree-vectorize -march=native > -ffree-line-length-none -ffpe-summary=none > current:OMP_SWITCH:-fopenmp > current:LDFLAGS:$(FOPT) -L../SRC_lib > current:DPARALLEL:'-DParallel' > current:R_LIBS:-lblas -llapack -lpthread > current:FFTWROOT:/home/hardy/fftw/ > current:FFTW_VERSION:FFTW3 > current:FFTW_LIB:lib > current:FFTW_LIBNAME:fftw3 > current:LIBXCROOT:/home/hardy/libxc/ > current:LIBXC_FORTRAN:xcf03 > current:LIBXC_LIBNAME:xc > current:LIBXC_LIBDNAME:lib/ > current:SCALAPACKROOT:/home/hardy/ > current:SCALAPACK_LIBNAME:/home/hardy > current:BLACSROOT:/home/hardy/ > current:BLACS_LIBNAME:/home/hardy > current:ELPAROOT: > current:ELPA_VERSION: > current:ELPA_LIB: > current:ELPA_LIBNAME: > current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ > current:CORES_PER_NODE:1 > current:MKL_TARGET_ARCH: > current:RP_LIBS:-lredist -ltools -lfblacs -lblacs -lmpi > > ******************************************************************************************** > > Compilers used : gfortran & gcc > Where should be done to correct the errors?. > > ***********.bashrc file details********************************* > # .bashrc > > # Source global definitions > if [ -f /etc/bashrc ]; then > . /etc/bashrc > fi > > # Uncomment the following line if you don't like systemctl's auto-paging > feature: > # export LD_LIBRARY_PATH=/root/openblas-0.3.3-2.fc28.x86_64 > > # User specific aliases and functions > > > > #------------------------------------------------------------------------ > # this is for XCRYSDEN 1.5.60; added by XCRYSDEN installation on > # Sun Oct 28 23:09:15 IST 2018 > #------------------------------------------------------------------------ > XCRYSDEN_TOPDIR=/home/hardy/xcrysden-1.5.60-bin-semishared > XCRYSDEN_SCRATCH=/home/hardy/xcrys_tmp > export XCRYSDEN_TOPDIR XCRYSDEN_SCRATCH > > PATH="$XCRYSDEN_TOPDIR:$PATH:$XCRYSDEN_TOPDIR/scripts:$XCRYSDEN_TOPDIR/util" > > # added by WIEN2k: BEGIN > # -------------------------------------------------------- > alias lsi="ls -aslp *.in*" > alias lso="ls -aslp *.output*" > alias lsd="ls -aslp *.def" > alias lsc="ls -aslp *.clm*" > alias lss="ls -aslp *.scf* */*.scf" > alias lse="ls -aslp *.error" > alias LS="ls -aslp | grep /" > alias pslapw="ps -ef |grep "lapw"" > alias cdw="cd /home/hardy/wienwork" > export OMP_NUM_THREADS=6 > #export LD_LIBRARY_PATH=..... > export EDITOR="emacs" > export SCRATCH=./ > export WIENROOT=/home/hardy/WIEN2k_19.1 > export W2WEB_CASE_BASEDIR=/home/hardy/wienwork > export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin > export PDFREADER=xpdf > export > PATH=$WIENROOT:$STRUCTEDIT_PATH:$WIENROOT/SRC_IRelast/script-elastic:$PATH:. > export OCTAVE_EXEC_PATH=${PATH}:: > export OCTAVE_PATH=${STRUCTEDIT_PATH}:: > > export PATH=$PATH:$WIENROOT:. > ulimit -s unlimited > alias octave="octave -p $OCTAVE_PATH" > # --- BERRYPI START --- > export BERRYPI_PATH=$WIENROOT/SRC_BerryPI/BerryPI > export BERRYPI_PYTHON=/usr/bin/python2.7 > alias berrypi="${BERRYPI_PYTHON} ${BERRYPI_PATH}/berrypi" > # --- BERRYPI END --- > # -------------------------------------------------------- > # added by WIEN2k: END > ******************************************************************* > thanks, > A. Kumar > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=yKoYH6xPAqxWBYflPdmMRjof0QYUSQ9hUpw71qsaOvs&s=BcFtSWAAcLPwbJ8WX2kGgBjeb6XBbsy-1XwgwL2QdTI&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=yKoYH6xPAqxWBYflPdmMRjof0QYUSQ9hUpw71qsaOvs&s=c3Xh8JDt6cEc1zC1xeTpwRfeOIudZNfPSr-tsPPnhog&e= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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