[Wien] Error with NMR calculation
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue May 16 10:01:37 CEST 2017
It seems I have a different find_eferm.F routine with a patch when
opening weight files.
Please try the attached subroutine (with wien2k_16.1).
On 05/15/2017 11:20 PM, karima Physique wrote:
> Dear Prof P. Blaha
>
> Thank you for your answer
> I did the calculation again but I had the same error but when I used
> wien2k_14, the calculation ended without any error
>
> 2017-05-15 12:08 GMT+02:00 Peter Blaha <pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>>:
>
> You case.in <http://case.in>* files are corrupted. Probably case.in2(c).
>
> On 05/15/2017 10:31 AM, karima Physique wrote:
>
> Sorry but I work on a material of which it is diamagnetic and
> this is
> already verified experimentally so I want an answer to my question
>
> 2017-05-15 8:57 GMT+02:00 Fecher, Gerhard <fecher at uni-mainz.de
> <mailto:fecher at uni-mainz.de>
> <mailto:fecher at uni-mainz.de <mailto:fecher at uni-mainz.de>>>:
>
> just a question, why do you expect a metal to be a diamagnetic
> material ?
>
>
> please check your input files whether or not they are correct
>
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>>] im Auftrag von
> karima Physique [physique.karima at gmail.com
> <mailto:physique.karima at gmail.com>
> <mailto:physique.karima at gmail.com
> <mailto:physique.karima at gmail.com>>]
>
> Gesendet: Montag, 15. Mai 2017 00:31
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] Error with NMR calculation
>
> I launched the following commands :
> run_lapw
> x_nmr -mode in1
> x_nmr -metal
>
> for NMR calculation of a diamagnetic material (metal)
>
>
> And I got the following error;
>
> EXECUTING: /home/Work/Wien2k/nmrc -case Dia -mode current
> -green -scratch ./ -noco -metal
>
> forrtl: severe (64): input conversion error, unit -5, file
> Internal
> List-Directed Read
> Image PC Routine Line
> Source
> nmrc 000000000050A8D6 Unknown
> Unknown
> Unknown
> nmrc 0000000000534B7A Unknown
> Unknown
> Unknown
> nmrc 00000000005330FB Unknown
> Unknown
> Unknown
> nmrc 00000000004F831F find_efer_1_
> 25
> find_efer_tmp_.F
> nmrc 000000000041C811 init_nmr_
> 249
> init_nmr.f
> nmrc 00000000004194CA MAIN__
> 11
> nmr.f
> nmrc 0000000000404DDE Unknown
> Unknown
> Unknown
> libc-2.17.so <http://libc-2.17.so>
> <http://libc-2.17.so><http://libc-2.17.so <http://libc-2.17.so>
> <http://libc-2.17.so>> 00002B9853511A15 __libc_start_main
> Unknown Unknown
> nmrc 0000000000404CE9 Unknown
> Unknown
> Unknown
>
> stop error
>
>
> How to correct this error
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>
> <mailto:Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <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
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <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
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>
>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300>
> FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982>
> Email: blaha at theochem.tuwien.ac.at
> <mailto:blaha at theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/TC_Blaha
> <http://www.imc.tuwien.ac.at/TC_Blaha>
> --------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <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
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at 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
>
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
-------------- next part --------------
A non-text attachment was scrubbed...
Name: find_efer.F
Type: text/x-fortran
Size: 4590 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170516/0d89fe44/attachment.f>
More information about the Wien
mailing list