[Wien] Problem with Wien2k 17 installation

[lokanath patra]

Dear Gavin,

Thanks for your reply. A restart solved my problem.

Regards

Lokanath

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On Fri, Oct 13, 2017 at 5:56 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> 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>
> 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> on behalf of
>> lokanath patra <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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>


-- 
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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