[Wien] lapw1

[Gavin Abo]

When reinstalling WIEN2k, so that I don't have to change the WIENROOT 
variable in my .bashrc (or .cshrc), I move or delete the old WIEN2k 
installation directory so that it can installed again in the same location.

Also, it looks like you might have accidentally navigated to the wrong 
option in siteconfig.

It looks like you selected "U Update a package" when you probably wanted 
"R Compile/Recompile".

The "U Update a package" is for updating an individual package and 
typically not used for a full installation.

There used to be a block [1] that I thought explained that well on the 
WIEN2k updates page, but it currently is no longer there [2].  That 
block was as follows.

To update from previous versions you can either download and install the 
complete package (highly recommended when upgrading from a rather old 
version) or download and update only individual packages (the ones which 
have been changed according to the list given below):

     SRC_w2web: just expand: gunzip SRC_w2web.tar.gz;tar -xvf SRC_w2web.tar
     SRC: expand and cp the respective shell-script to $WIENROOT: gunzip 
SRC.tar.gz;tar -xvf SRC.tar;cp SRC/CORRECTED_SCRIPT_lapw .
     For all other packages (Fortran programs) use the "update" option 
of siteconfig_lapw.

[1] 
https://web.archive.org/web/20200219062310/http://susi.theochem.tuwien.ac.at/reg_user/updates/
[2] http://susi.theochem.tuwien.ac.at/reg_user/updates/

Best Regards,

Gavin
WIEN2k user

On 1/6/2023 12:53 AM, naincy Pandit wrote:
> RESPECTED SIR
>
>
> as you told me to install oneAPI so i did it and now it is installed 
> but there is a problem with Wien2k previously I have Wien2k 19.01 and 
> now I installed Wien2k 21.1.
>
> please tell me how to uninstall the older version so that the new one 
> comes into account
>
> again there is a problem that is
>
> /home/naincy/WIEN2k_21.1/lapw1: Command not found.
> 0.000u 0.000s 0:00.00 0.0%	0+0k 0+0io 0pf+0w
> error: command   /home/naincy/WIEN2k_21.1/lapw1 lapw1.def   failed
>
>
>  you told me to do ./siteconfig, i already did it but  this comes
>
> * ***********************************************************************
>    *           Update a package from its SRC_XX.tar.gz file              *
>  ***********************************************************************
>
> Available packages:
> ls: No match.
> ls: No match.
>      Specify the name of the package XX (e.g. lapw1): lapw1
> SRC_lapw1.tar.gz does not exist. Please check.
>
>  ***********************************************************************
>    *           Update a package from its SRC_XX.tar.gz file              *
>  ***********************************************************************
>
> Available packages:
> ls: No match.
> ls: No match.
>      Specify the name of the package XX (e.g. lapw1): *
>
> lapw1.tar.gz is not present only two folders *lapw1para_lapw 
> *and* lapw1para_lapw*.*orig*  exists and I m not able to correct it 
> please help me out.
>
> On Wed, 4 Jan 2023 at 17:26, Laurence Marks <laurence.marks at gmail.com> 
> wrote:
>
>     What you sent describes the issue:
>
>     /home/naincy/WIEN2k_21.1/nn: Command not found
>
>     That means you did not compile it correctly. Go back and check for
>     errors during the compilation when you did siteconfig. For
>     instance, go to /home/Nancy/WIEN_21.1, do ./siteconfig and
>     recompile just nn (for instance).
>
>     Look at the errors.
>
>     --
>     Professor Laurence Marks
>     Department of Materials Science and Engineering, Northwestern
>     University
>     www.numis.northwestern.edu <http://www.numis.northwestern.edu>
>     "Research is to see what everybody else has seen, and to think
>     what nobody else has thought" Albert Szent-Györgyi
>
>     On Wed, Jan 4, 2023, 04:44 naincy Pandit
>     <naincypandit42 at gmail.com> wrote:
>
>         Dear Prof. Blaha sir and Wien2k users,
>
>
>           i am working with Wien2k_21.1 version with Ubuntu 22.04 with oneAPI installed recently after installation i m geeting this type of error
>
>           stop error
>           
>         error: command   /home/naincy/WIEN2k_21.1/nn nn.def   failed
>         0.000u 0.000s 0:00.00 0.0%	0+0k 0+0io 0pf+0w
>         /home/naincy/WIEN2k_21.1/nn: Command not found.
>           next is nn
>         file    BaZrS3.struct_setrmt   generated
>         atom  Z   RMT-max   RMT
>         Use of uninitialized value $rmt[3] in sprintf at /home/naincy/WIEN2k_21.1/setrmt_lapw line 249,  line 41.
>         Use of uninitialized value $rmt[2] in sprintf at /home/naincy/WIEN2k_21.1/setrmt_lapw line 249,  line 32.
>         Use of uninitialized value $rmt[1] in sprintf at /home/naincy/WIEN2k_21.1/setrmt_lapw line 249,  line 19.
>         Use of uninitialized value $rmt[0] in sprintf at /home/naincy/WIEN2k_21.1/setrmt_lapw line 249,  line 10.
>         readline() on closed filehandle NN at /home/naincy/WIEN2k_21.1/setrmt_lapw line 163.
>         readline() on closed filehandle NN at /home/naincy/WIEN2k_21.1/setrmt_lapw line 152.
>         error: command   /home/naincy/WIEN2k_21.1/nn nn.def   failed
>         0.000u 0.000s 0:00.00 0.0%	0+0k 0+0io 0pf+0w
>         /home/naincy/WIEN2k_21.1/nn: Command not found.
>
>         i tried to solve my problem using this link
>
>         https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07912.html
>
>         also tried thishttps://www.youtube.com/watch?v=nify81ZbzkU
>
>         but it didnot worked.
>
>         please guide me and give your valueable response.
>
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