Re: [Wien] run_lapw

2023-02-01 Thread Peter Blaha 

It is enough to replace the script.

This is a shell-script, no fortran program. Thus no recompilation.

Am 01.02.2023 um 14:00 schrieb pluto via Wien:

Dear Prof. Blaha,

I understand it is enough to simply replace the existing run_lapw file?

Or does one need to recompile everything?

Best,
Lukasz



On 2023-02-01 12:43, Peter Blaha wrote:

Only 23.

Am 01.02.2023 um 12:09 schrieb Laurence Marks:

Which version(s) of Wien2k does this effect?

--
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, Feb 1, 2023, 02:31 Peter Blaha > wrote:


    Dear wien2k users,

    There is a small bug in  run_lapw for cases without inversion 
symmetry.
    Most likely not critical except when the default case.in1c file 
would

    produce a QTL-B error, which would not be fixed automatically.

    A new version is attached and the web-version has been corrected
    (release 1.2.23)

    Regards
    -- 
--

    Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
    Phone: +43-1-58801-165300
    Email: peter.bl...@tuwien.ac.at  
 WIEN2k: http://www.wien2k.at 

    WWW: http://www.imc.tuwien.ac.at 
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--
--
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Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] run_lapw

2023-02-01 Thread pluto via Wien 

Dear Prof. Blaha,

I understand it is enough to simply replace the existing run_lapw file?

Or does one need to recompile everything?

Best,
Lukasz



On 2023-02-01 12:43, Peter Blaha wrote:

Only 23.

Am 01.02.2023 um 12:09 schrieb Laurence Marks:

Which version(s) of Wien2k does this effect?

--
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, Feb 1, 2023, 02:31 Peter Blaha > wrote:


Dear wien2k users,

There is a small bug in  run_lapw for cases without inversion 
symmetry.
Most likely not critical except when the default case.in1c file 
would

produce a QTL-B error, which would not be fixed automatically.

A new version is attached and the web-version has been corrected
(release 1.2.23)

Regards
-- 
--

Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at   
 WIEN2k: http://www.wien2k.at 

WWW: http://www.imc.tuwien.ac.at 

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SEARCH the MAILING-LIST at:

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Re: [Wien] run_lapw

2023-02-01 Thread Peter Blaha 

Only 23.

Am 01.02.2023 um 12:09 schrieb Laurence Marks:

Which version(s) of Wien2k does this effect?

--
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, Feb 1, 2023, 02:31 Peter Blaha > wrote:


Dear wien2k users,

There is a small bug in  run_lapw for cases without inversion symmetry.
Most likely not critical except when the default case.in1c file would
produce a QTL-B error, which would not be fixed automatically.

A new version is attached and the web-version has been corrected
(release 1.2.23)

Regards
-- 
--

Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at    
WIEN2k: http://www.wien2k.at 

WWW: http://www.imc.tuwien.ac.at 

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SEARCH the MAILING-LIST at:
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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] run_lapw

2023-02-01 Thread Laurence Marks 
Which version(s) of Wien2k does this effect?

--
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, Feb 1, 2023, 02:31 Peter Blaha  wrote:

> Dear wien2k users,
>
> There is a small bug in  run_lapw for cases without inversion symmetry.
> Most likely not critical except when the default case.in1c file would
> produce a QTL-B error, which would not be fixed automatically.
>
> A new version is attached and the web-version has been corrected
> (release 1.2.23)
>
> Regards
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
>
> -___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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[Wien] run_lapw

2023-02-01 Thread Peter Blaha 

Dear wien2k users,

There is a small bug in  run_lapw for cases without inversion symmetry.
Most likely not critical except when the default case.in1c file would 
produce a QTL-B error, which would not be fixed automatically.


A new version is attached and the web-version has been corrected 
(release 1.2.23)


Regards
--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-

run_lapw.gz
Description: GNU Zip compressed data
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Re: [Wien] run_lapw command not found

2021-01-15 Thread Gavin Abo 
Did you run userconfig_lapw [1] once to setup the WIENROOT variable in 
.bashrc (or .cshrc)?


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19445.html


On 1/15/2021 8:04 AM, Subhasis Panda wrote:

Dear Users and experts,


We have installed Wien2k_19.1 in a HPC (Processor: dual socket 18 core 
per socket intel skylake processor, RAM: 96 GB ECC DDR4 2133 MHz RAM 
in balanced configuration, Operating system: CentOS-7.3). w2web is 
working fine. After structure generation and initialization, I tried 
to run scf using "run_lapw -ec 0.0001 -cc 0.000" from the terminal. 
But it gives "bash: run_lapw: command not found...". While using 
"/opt/HPC_Applications/WIEN2k/run_lapw -ec 0.0001 -cc 0.0001" command 
I got "WIENROOT: Undefined variable". WIEN2k is the root directory.  I 
am using the system for the first time and missing something 
seriously.  Kindly suggest me.


Please provide me some information about the .machine file for 
parallel execution.


Thank you in advance.
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Re: [Wien] run_lapw -hf (complex case)

2016-11-07 Thread Luis Ogando 
Dear Prof. Tran,

   Thank you for your attention !
   So, the sequence is the same for the complex and real cases with
non-spin-polarized systems. Am I right ?
   All the best,
Luis


2016-11-07 14:50 GMT-02:00 <t...@theochem.tuwien.ac.at>:

> It is not necessary to include -c since the x script detects
> automatically if the calculation is complex.
>
>
> On Monday 2016-11-07 17:28, Luis Ogando wrote:
>
> Date: Mon, 7 Nov 2016 17:28:50
>> From: Luis Ogando <lcoda...@gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac.
>> at>
>> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>> Subject: [Wien] run_lapw -hf (complex case)
>>
>>
>> Dear Wien2k community,
>>
>>On page 51 of the User Guide (Wien2k 14.2) one can read the following
>> sequence of commands corresponding to " run_lapw -hf " for the
>> non-spin-polarized and real case:
>>
>>  x lapw0 -grr (semilocal exchange)
>>  x lapw0 (semilocal exchange-correlation)
>>  x lapw1 (semilocal orbitals)
>>  x lapw2 (semilocal bands)
>>  mv case.vectorhf case.vectorhf_old
>>  x hf (hybrid orbitals)
>>  cp case.klist_fbz case.klist, cp case.kgen_fbz case.kgen
>>  x lapw2 -hf (hybrid electron density and bands)
>>  cp case.klist_ibz case.klist, cp case.kgen_ibz case.kgen
>>  x lcore
>>  x mixer
>>
>>I would like to know the correspondent sequence for the
>> non-spin-polarized but complex case. It would be the same sequence but
>> including " -c
>> " when appropriate ?
>>Thank you,
>> Luis
>>
>>
>>
>>
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> wien@zeus.theochem.tuwien.ac.at/index.html
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>
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Re: [Wien] run_lapw -hf (complex case)

2016-11-07 Thread tran 

It is not necessary to include -c since the x script detects
automatically if the calculation is complex.


On Monday 2016-11-07 17:28, Luis Ogando wrote:


Date: Mon, 7 Nov 2016 17:28:50
From: Luis Ogando <lcoda...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] run_lapw -hf (complex case)

Dear Wien2k community,

   On page 51 of the User Guide (Wien2k 14.2) one can read the following sequence of 
commands corresponding to " run_lapw -hf " for the
non-spin-polarized and real case:

 x lapw0 -grr (semilocal exchange)
 x lapw0 (semilocal exchange-correlation)
 x lapw1 (semilocal orbitals)
 x lapw2 (semilocal bands)
 mv case.vectorhf case.vectorhf_old
 x hf (hybrid orbitals)
 cp case.klist_fbz case.klist, cp case.kgen_fbz case.kgen
 x lapw2 -hf (hybrid electron density and bands)
 cp case.klist_ibz case.klist, cp case.kgen_ibz case.kgen
 x lcore
 x mixer

   I would like to know the correspondent sequence for the non-spin-polarized but 
complex case. It would be the same sequence but including " -c
" when appropriate ?
   Thank you,
    Luis

 

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[Wien] run_lapw -hf (complex case)

2016-11-07 Thread Luis Ogando 
Dear Wien2k community,

   On page 51 of the User Guide (Wien2k 14.2) one can read the following
sequence of commands corresponding to " run_lapw -hf " for the
non-spin-polarized and real case:

 x lapw0 -grr (semilocal exchange)
 x lapw0 (semilocal exchange-correlation)
 x lapw1 (semilocal orbitals)
 x lapw2 (semilocal bands)
 mv case.vectorhf case.vectorhf_old
 x hf (hybrid orbitals)
 cp case.klist_fbz case.klist, cp case.kgen_fbz case.kgen
 x lapw2 -hf (hybrid electron density and bands)
 cp case.klist_ibz case.klist, cp case.kgen_ibz case.kgen
 x lcore
 x mixer

   I would like to know the correspondent sequence for the
non-spin-polarized but complex case. It would be the same sequence but
including " -c " when appropriate ?
   Thank you,
Luis
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