[Wien] lapw1
Peter Blaha
peter.blaha at tuwien.ac.at
Fri Jan 6 11:21:39 CET 2023
In addition: You have to tell us exactly what you did !!!
"I installed wien2k 21.1" does not say anything. Apparently, you
installed it in a wrong way. How did you install it ? Describe the
commands you used and also every message the system sends back to you.
And remember: which WIEN2k version you will be using depends on what
WIENROOT variable you set in your .bashrc file. This gets updated by
using "userconfig_lapw". It seems your "siteconfig" still points to the
old installation. ???
Am 06.01.2023 um 08:53 schrieb 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): 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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--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at
WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at
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