Re: [Wien] Error with NMR calculation

[karima Physique]

Dear Prof P. BLAHA

the problem was resolved
Thank you very much

2017-05-16 10:01 GMT+02:00 Peter Blaha :

> 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 > >:
>>
>> You 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 > 
>> >>:
>>
>> 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-boun...@zeus.theochem.tuwien.ac.at
>> 
>> > >] im Auftrag von
>> karima Physique [physique.kar...@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  PCRoutineLine
>> Source
>> nmrc   0050A8D6  Unknown
>>  Unknown
>> Unknown
>> nmrc   00534B7A  Unknown
>>  Unknown
>> Unknown
>> nmrc   005330FB  Unknown
>>  Unknown
>> Unknown
>> nmrc   004F831F  find_efer_1_
>>25
>> find_efer_tmp_.F
>> nmrc   0041C811  init_nmr_
>>249
>> init_nmr.f
>> nmrc   004194CA  MAIN__
>>11
>> nmr.f
>> nmrc   00404DDE  Unknown
>>  Unknown
>> Unknown
>> libc-2.17.so 
>> 
>> >   2B9853511A15
>> __libc_start_main
>>  Unknown  Unknown
>> nmrc   00404CE9  Unknown
>>  Unknown
>> Unknown
>>
>> stop error
>>
>>
>> How to correct this error
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> 
>> > >
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> 
>> > 

Re: [Wien] Error with NMR calculation

[Peter Blaha]

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 >:

You 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 
>>:

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-boun...@zeus.theochem.tuwien.ac.at

>] im Auftrag von
karima Physique [physique.kar...@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  PCRoutineLine
Source
nmrc   0050A8D6  Unknown
 Unknown
Unknown
nmrc   00534B7A  Unknown
 Unknown
Unknown
nmrc   005330FB  Unknown
 Unknown
Unknown
nmrc   004F831F  find_efer_1_
   25
find_efer_tmp_.F
nmrc   0041C811  init_nmr_
   249
init_nmr.f
nmrc   004194CA  MAIN__
   11
nmr.f
nmrc   00404DDE  Unknown
 Unknown
Unknown
libc-2.17.so 

>   2B9853511A15  __libc_start_main
 Unknown  Unknown
nmrc   00404CE9  Unknown
 Unknown
Unknown

stop error


How to correct this error
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>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

>
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Re: [Wien] Error with NMR calculation

[karima Physique]

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 :

> You 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 > >:
>>
>> 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-boun...@zeus.theochem.tuwien.ac.at
>> ] im Auftrag von
>> karima Physique [physique.kar...@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  PCRoutineLine
>> Source
>> nmrc   0050A8D6  Unknown   Unknown
>> Unknown
>> nmrc   00534B7A  Unknown   Unknown
>> Unknown
>> nmrc   005330FB  Unknown   Unknown
>> Unknown
>> nmrc   004F831F  find_efer_1_   25
>> find_efer_tmp_.F
>> nmrc   0041C811  init_nmr_ 249
>> init_nmr.f
>> nmrc   004194CA  MAIN__ 11
>> nmr.f
>> nmrc   00404DDE  Unknown   Unknown
>> Unknown
>> libc-2.17.so > >   2B9853511A15  __libc_start_main
>>  Unknown  Unknown
>> nmrc   00404CE9  Unknown   Unknown
>> Unknown
>>
>> stop error
>>
>>
>> How to correct this error
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at > ien.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
>> > /index.html>
>>
>>
>>
>>
>> ___
>> 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/wi
>> e...@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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
>
> ___
> 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/wi
> e...@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Error with NMR calculation

[Peter Blaha]

You 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 >:

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-boun...@zeus.theochem.tuwien.ac.at
] im Auftrag von
karima Physique [physique.kar...@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  PCRoutineLine
Source
nmrc   0050A8D6  Unknown   Unknown
Unknown
nmrc   00534B7A  Unknown   Unknown
Unknown
nmrc   005330FB  Unknown   Unknown
Unknown
nmrc   004F831F  find_efer_1_   25
find_efer_tmp_.F
nmrc   0041C811  init_nmr_ 249
init_nmr.f
nmrc   004194CA  MAIN__ 11
nmr.f
nmrc   00404DDE  Unknown   Unknown
Unknown
libc-2.17.so >   2B9853511A15  __libc_start_main
 Unknown  Unknown
nmrc   00404CE9  Unknown   Unknown
Unknown

stop error


How to correct this error
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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] Error with NMR calculation

[karima Physique]

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 :

> 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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima
> Physique [physique.kar...@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  PCRoutineLineSource
> nmrc   0050A8D6  Unknown   Unknown  Unknown
> nmrc   00534B7A  Unknown   Unknown  Unknown
> nmrc   005330FB  Unknown   Unknown  Unknown
> nmrc   004F831F  find_efer_1_   25
> find_efer_tmp_.F
> nmrc   0041C811  init_nmr_ 249
> init_nmr.f
> nmrc   004194CA  MAIN__ 11  nmr.f
> nmrc   00404DDE  Unknown   Unknown  Unknown
> libc-2.17.so   2B9853511A15
> __libc_start_main Unknown  Unknown
> nmrc   00404CE9  Unknown   Unknown  Unknown
>
> stop error
>
>
> How to correct this error
> ___
> 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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Re: [Wien] Error with NMR calculation

[Fecher, Gerhard]

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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima 
Physique [physique.kar...@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  PCRoutineLineSource
nmrc   0050A8D6  Unknown   Unknown  Unknown
nmrc   00534B7A  Unknown   Unknown  Unknown
nmrc   005330FB  Unknown   Unknown  Unknown
nmrc   004F831F  find_efer_1_   25  
find_efer_tmp_.F
nmrc   0041C811  init_nmr_ 249  init_nmr.f
nmrc   004194CA  MAIN__ 11  nmr.f
nmrc   00404DDE  Unknown   Unknown  Unknown
libc-2.17.so   2B9853511A15  __libc_start_main 
Unknown  Unknown
nmrc   00404CE9  Unknown   Unknown  Unknown

stop error


How to correct this error
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SEARCH the MAILING-LIST at:  
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