[Wien] Problem with Wien2k 17 installation

[Gavin Abo]

Enter in the terminal:

echo $WIENROOT

Does it return

/cluster/home/lokanath/lib/w215

or

/cluster/home/lokanath/lib/w217

Also:

echo $PATH

Does it contain:

/cluster/home/lokanath/lib/w215:/cluster/home/lokanath/lib/w217

when it should contain only the:

/cluster/home/lokanath/lib/w217

The "source ~/.bashrc" likely can add the w217 line to the PATH, but it 
might not be able to remove w215 from the PATH.  To remove the w215, you 
have to close and open a new terminal or restart the computer so that 
the previous environmental variables are wiped and then the new .bashrc 
is loaded.

On 10/12/2017 6:13 AM, lokanath patra wrote:
> Dear Fhokul,
>
> Thanks for your reply.
>
> This is the Wien2k part of the .bashrc file.
>
> # 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 /usit/abel/u1/lokanath/WIEN2k"
> export OMP_NUM_THREADS=1
> #export LD_LIBRARY_PATH=.....
> export EDITOR="vi"
> export SCRATCH=./
> export WIENROOT=/cluster/home/lokanath/lib/w217
> export W2WEB_CASE_BASEDIR=/usit/abel/u1/lokanath/WIEN2k
> export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
> export PDFREADER=acroread
> export 
> PATH=$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"
> # --------------------------------------------------------
> # added by WIEN2k: END
>
> After that I did source .bashrc
>
> Still I am getting the old version in case.scf file.
>
> Regards,
> Lokanath
>
>
> On Thu, Oct 12, 2017 at 5:14 PM, Md. Fhokrul Islam <fislam at hotmail.com 
> <mailto:fislam at hotmail.com>> wrote:
>
>     Looks like you haven't changed $WIENROOT in your .bashrc (or
>     whatever shell you are using).
>
>     You need to change the $WIENROOT to the path of the new directory
>     where you have installed
>
>     Wien2k17.1.
>
>
>     $WIENROOT = /cluster/home/lokanath/lib/w217
>
>
>
>     Fhokrul
>
>
>
>     ------------------------------------------------------------------------
>     *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at
>     <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of
>     lokanath patra <lokanath.patra007 at gmail.com
>     <mailto:lokanath.patra007 at gmail.com>>
>     *Sent:* Thursday, October 12, 2017 7:27 AM
>     *To:* A Mailing list for WIEN2k users
>     *Subject:* [Wien] Problem with Wien2k 17 installation
>     Dear all,
>
>     I have installed Wien2k 17. To start with some test calculation, I
>     performed spin polarized calculations with Ni. Everything running
>     fine. But when I checked the case.scf file, it's still showing the
>     old version like following.
>     *
>     *
>     *:LABEL1: Calculations in /cluster/home/lokanath/WIEN2k/Ni*
>     *:LABEL2: on login-0-1.local at Mon Oct  2 20:22:29 CEST 2017*
>     *:LABEL3: using WIEN2k_14.2 (Release 15/10/2014) in
>     /cluster/home/lokanath/lib/w215*
>     *:LABEL4: using the command: runsp_lapw -so -ec 0.0001 -NI*
>
>     I have installed Wien2k in /cluster/home/lokanath/lib/w217.
>
>     What might be the error??
>
>     Thank you and Regards,
>     Lokanath
>
>     -- 
>     Lokanath Patra
>     Ph.D Scholar
>     Dept. of Physics
>     School of Applied and Basic Sciences
>     Central University of Tamil Nadu
>     Thiruvarur
>     Tamil Nadu - 610101
>     Ph no - +91-8675834507
>
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> -- 
> Lokanath Patra
> Ph.D Scholar
> Dept. of Physics
> School of Applied and Basic Sciences
> Central University of Tamil Nadu
> Thiruvarur
> Tamil Nadu - 610101
> Ph no - +91-8675834507
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