[Wien] lapw1
Peter Blaha
peter.blaha at tuwien.ac.at
Fri Jan 6 15:54:38 CET 2023
> Also, it looks like you might have accidentally navigated to the wrong
> option in siteconfig.
For a fresh installation, you should NEVER come to this menu which
allows to select "update a single package".
> 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.
This has been removed because it is potentially "unsave" to update only
some programs but not some others because of possible dependencies. One
should install a complete version.
>
> 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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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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