<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Is this the same file as before (oxylate)? The structure you sent is obviously very wrong (missing H I suspect), so will never work.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Did you check a standard, e.g. TiC?</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">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.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Dec 4, 2019 at 11:38 AM Ashwani Kumar <<a href="mailto:ashwani.ism@gmail.com" target="_blank">ashwani.ism@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Hi,</div><div>   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: <br></div><div><br></div><div> 'LAPW2' - can't open unit: 15                                                <br> 'LAPW2' -        filename: hfo_gga_opt.tmp                                   <br> 'LAPW2' -          status: scratch      form: unformatted                    <br>**  testerror: Error in Parallel LAPW2</div><div><br></div><div>*********************** WIEN2k_OPTIONS***********************************<br></div><div>current:FOPT:-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none<br>current:FPOPT:-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none<br>current:OMP_SWITCH:-fopenmp<br>current:LDFLAGS:$(FOPT) -L../SRC_lib<br>current:DPARALLEL:'-DParallel'<br>current:R_LIBS:-lblas -llapack -lpthread<br>current:FFTWROOT:/home/hardy/fftw/<br>current:FFTW_VERSION:FFTW3<br>current:FFTW_LIB:lib<br>current:FFTW_LIBNAME:fftw3<br>current:LIBXCROOT:/home/hardy/libxc/<br>current:LIBXC_FORTRAN:xcf03<br>current:LIBXC_LIBNAME:xc<br>current:LIBXC_LIBDNAME:lib/<br>current:SCALAPACKROOT:/home/hardy/<br>current:SCALAPACK_LIBNAME:/home/hardy<br>current:BLACSROOT:/home/hardy/<br>current:BLACS_LIBNAME:/home/hardy<br>current:ELPAROOT:<br>current:ELPA_VERSION:<br>current:ELPA_LIB:<br>current:ELPA_LIBNAME:<br>current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_<br>current:CORES_PER_NODE:1<br>current:MKL_TARGET_ARCH:<br>current:RP_LIBS:-lredist -ltools -lfblacs -lblacs -lmpi</div><div>********************************************************************************************</div><div><br></div><div>Compilers used : gfortran & gcc</div><div>Where should be done to correct the errors?.<br></div><div><br></div><div>***********.bashrc file details*********************************</div><div># .bashrc<br><br># Source global definitions<br>if [ -f /etc/bashrc ]; then<br>    . /etc/bashrc<br>fi<br><br># Uncomment the following line if you don't like systemctl's auto-paging feature:<br># export LD_LIBRARY_PATH=/root/openblas-0.3.3-2.fc28.x86_64<br><br># User specific aliases and functions<br><br><br><br>#------------------------------------------------------------------------<br># this is for XCRYSDEN 1.5.60; added by XCRYSDEN installation on<br># Sun Oct 28 23:09:15 IST 2018<br>#------------------------------------------------------------------------<br>XCRYSDEN_TOPDIR=/home/hardy/xcrysden-1.5.60-bin-semishared<br>XCRYSDEN_SCRATCH=/home/hardy/xcrys_tmp<br>export XCRYSDEN_TOPDIR XCRYSDEN_SCRATCH<br>PATH="$XCRYSDEN_TOPDIR:$PATH:$XCRYSDEN_TOPDIR/scripts:$XCRYSDEN_TOPDIR/util"<br><br># added by WIEN2k: BEGIN<br># --------------------------------------------------------<br>alias lsi="ls -aslp *.in*"<br>alias lso="ls -aslp *.output*"<br>alias lsd="ls -aslp *.def"<br>alias lsc="ls -aslp *.clm*"<br>alias lss="ls -aslp *.scf* */*.scf"<br>alias lse="ls -aslp *.error"<br>alias LS="ls -aslp | grep /"<br>alias pslapw="ps -ef |grep "lapw""<br>alias cdw="cd /home/hardy/wienwork"<br>export OMP_NUM_THREADS=6<br>#export LD_LIBRARY_PATH=.....<br>export EDITOR="emacs"<br>export SCRATCH=./<br>export WIENROOT=/home/hardy/WIEN2k_19.1<br>export W2WEB_CASE_BASEDIR=/home/hardy/wienwork<br>export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin<br>export PDFREADER=xpdf<br>export PATH=$WIENROOT:$STRUCTEDIT_PATH:$WIENROOT/SRC_IRelast/script-elastic:$PATH:.<br>export OCTAVE_EXEC_PATH=${PATH}::<br>export OCTAVE_PATH=${STRUCTEDIT_PATH}::<br><br>export PATH=$PATH:$WIENROOT:.<br>ulimit -s unlimited<br>alias octave="octave -p $OCTAVE_PATH"<br># --- BERRYPI START ---<br>export BERRYPI_PATH=$WIENROOT/SRC_BerryPI/BerryPI<br>export BERRYPI_PYTHON=/usr/bin/python2.7<br>alias berrypi="${BERRYPI_PYTHON} ${BERRYPI_PATH}/berrypi"<br># --- BERRYPI END ---<br># --------------------------------------------------------<br># added by WIEN2k: END <br></div><div>*******************************************************************</div><div>thanks, <br></div><div>A. Kumar<br></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>