Re: [Wien] paramagnetic or diamagnetic

2017-05-10 Thread Peter Blaha
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

Re: [Wien] paramagnetic or diamagnetic

2017-05-10 Thread karima Physique
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? ___ Wien mailing list

Re: [Wien] paramagnetic or diamagnetic

2017-05-09 Thread Peter Blaha
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 G

Re: [Wien] paramagnetic or diamagnetic

2017-05-09 Thread karima Physique
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

Re: [Wien] paramagnetic or diamagnetic

2017-05-09 Thread Peter Blaha
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

Re: [Wien] paramagnetic or diamagnetic

2017-05-09 Thread Fecher, Gerhard
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

Re: [Wien] paramagnetic or diamagnetic

2017-05-09 Thread Peter Blaha
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

Re: [Wien] paramagnetic or diamagnetic

2017-05-09 Thread pieper
_ 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

Re: [Wien] paramagnetic or diamagnetic

2017-05-08 Thread karima Physique
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

Re: [Wien] paramagnetic or diamagnetic

2017-05-08 Thread Peter Blaha
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

Re: [Wien] paramagnetic or diamagnetic

2017-05-08 Thread Fecher, Gerhard
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

Re: [Wien] paramagnetic or diamagnetic

2017-05-08 Thread karima Physique
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

[Wien] paramagnetic or diamagnetic

2017-05-05 Thread karima Physique
Dear Wien2k users: How I can know if the material is paramagnetic or diamagnetic with a calculation.? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: