[Wien] lapw1

[naincy Pandit]

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): lapw1SRC_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
> "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 this https://www.youtube.com/watch?v=nify81ZbzkU
>>
>> but it didnot worked.
>>
>>
>> please guide me and give your valueable response.
>>
>>
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