[Wien] Error in LAPW2

[Gavin Abo]

In your .bashrc, you can see:

export SCRATCH=/home/mmk/WIEN2k/lapw

If you want to store the scratch files in the case directory itself, 
change it to [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09245.html 
, 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09522.html 
]:

export SCRATCH=./

For your 'large' molecule calculation, do you need a parallel 
calculation (with "run_lapw -p" those should have case.vector_* files 
like case.vector_1 [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05861.html 
])?   The case.vector indicates a serial calculation (with "run_lapw"), 
which should be fine as long as the calculation isn't taking an eon to run.

On 12/2/2017 7:58 AM, Sri Muralikrishna Molli, Physics, SSSIHL wrote:
>
> Dear All
>
> We are getting the following error when we are doing SCF calculations 
> for large molecules but for smaller compounds it is fine.
>
> Error in LAPW2
>
>  'LAPW2' - can't open unit: 10
>
>  'LAPW2' - filename: /case.vector
>
>  'LAPW2' - status: unknown      form: unformatted
>
> case.vector file is getting stored in the directory where my Cases are 
> present, and it is stored in binary format.
>
> Ideally, I think it should be stored in case directory itself.
>
> I tried the suggestions given in the mailing list. But I could not 
> succeed.
>
> Can somebody help me in this?
>
> bashrc file looks like this:
>
> # added by WIEN2k: BEGIN
>
> # --------------------------------------------------------
>
> alias lsi="ls -aslp *.in*"
>
> alias lso="ls -aslp *.ou*"
>
> alias lsd="ls -aslp *.def"
>
> alias lsc="ls -aslp *.cl*"
>
> alias lss="ls -aslp *.sc*"
>
> alias lse="ls -aslp *.error"
>
> alias pslapw="ps -ef |grep "lapw""
>
> alias cdw="cd /home/mmk/WIEN2k/lapw"
>
> export OMP_NUM_THREADS=1
>
> #export LD_LIBRARY_PATH=.....
>
> export EDITOR="emacs"
>
> export SCRATCH=/home/mmk/WIEN2k/lapw
>
> export WIENROOT=/home/mmk/wein2k
>
> export W2WEB_CASE_BASEDIR=/home/mmk/WIEN2k/lapw
>
> export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
>
> export PDFREADER=acroread
>
> export PATH=$PATH:$WIENROOT:$STRUCTEDIT_PATH:.
>
> export OCTAVE_EXEC_PATH=${PATH}::
>
> export OCTAVE_PATH=${STRUCTEDIT_PATH}::
>
> export PATH=$PATH:$WIENROOT:.
>
> ulimit -s unlimited
>
> alias octave="octave -p $OCTAVE_PATH"
>
> # --------------------------------------------------------
>
> Thanking You
>
> Sincerely yours
>
> -- 
>
> Muralikrishna M
> Assistant Professor
> Department of Physics
> Sri Sathya Sai Institute of Higher Learning
> Prasanthinilayam
> India
> PIN 515134
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