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
>
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>
--
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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