Yes.
Of course the trace in case.xim is what you want.
The :NMRXIM is the contribution of Xi to the chemical shift at the nucleus.
On 05/10/2017 09:36 AM, karima Physique wrote:
Thank you very much for you answers
Is there a difference between trace of magnetic susceptibility in the
file
Thank you very much for you answers
Is there a difference between trace of magnetic susceptibility in the file
case.xim and :NMRXIM in the file case.outputnmr_integ because they have two
different values?
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Betreff: Re: [Wien] paramagnetic or diamagnetic
JPCC 119, 19390 (2015) for simple metals and
PRB 89, 014402 (2014) for insulators
On 05/09/2017 12:56 PM, pieper wrote:
In general I am as afraid as G
titut 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
2017 13:28
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] paramagnetic or diamagnetic
JPCC 119, 19390 (2015) for simple metals and
PRB 89, 014402 (2014) for insulators
On 05/09/2017 12:56 PM, pieper wrote:
In general I am as afraid as Gerhard Fecher that this question is at
least very difficult
laha
[pbl...@theochem.tuwien.ac.at]
Gesendet: Dienstag, 9. Mai 2017 13:28
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] paramagnetic or diamagnetic
JPCC 119, 19390 (2015) for simple metals and
PRB 89, 014402 (2014) for insulators
On 05/09/2017 12:56 PM, pieper wrote:
>
> In genera
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, 8. Mai 2017 14:48
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] paramagn
_
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
karima Physique [physique.kar...@gmail.com]
Gesendet: Montag, 8. Mai 2017 14:48
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] paramagnetic or diamagnetic
Thank you very much for your answer
I started a calculation i
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
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, 8. Mai 2017 14:48
An: A Mailing list for WIEN2k users
Betreff: Re: [Wie
que [physique.kar...@gmail.com]
Gesendet: Montag, 8. Mai 2017 14:48
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] paramagnetic or diamagnetic
Thank you very much for your answer
I started a calculation in several magnetic phases (non-magnetic, ferromagnetic
and antiferromagnetic) and I fou
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]
> Ge
Dear Wien2k users:
How I can know if the material is paramagnetic or diamagnetic with a
calculation.?
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