[Wien] How to calculate orbital moment and HFF?

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[Wien] How to calculate orbital moment and HFF?

You did it correctly, but looked at the wrong place for the final information. * run a regular scf-cycle (with spin-orbit) * execute lapwdm for spin-up, with the same options as you see in :log for lapw2 (x lapwdm -up +other options) * finally, look in case.scfdmup where you will find the

[Wien] excited state of a system

Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100506/0341e9e3/attachment.htm

[Wien] excited state of a system

I have a basic question regarding DFT. Say for some system we calculate antiferromagnetic, ferromagnetic and non spin polarized state and by comparing energy we find that the antiferromagnetic state is the ground state. Now as ferromagnetic and non spin

[Wien] How to calculate orbital moment and HFF?

So I did a calculation without SO, then did a calculation with SO (by using initso_lapw) and LAPWDM (manually). Here is the content of my input files: Fe.inso -- WFFIL 4 1 0

[Wien] Query_Curie_temperature

Dear Prof. Blaha WIEN user I am working on half metallic Heusler compounds. Apart from half metallic nature, I wish to estimate the Curie temperature these compounds. Please guide me how can I do the same. i.e. how the output files of SCF cycle obtained by WIEN2k code for a particular compound

[Wien] excited state of a system

Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100506/13f68491/attachment.htm

[Wien] excited state of a system

But is your reply indicating that... the excited states *may be* those states having higher energybut it is *not sure* that whether the states having higher energy will be the excited states of the system??..Please assure me that this is the meaning of your reply...

[Wien] excited state of a system

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[Wien] Effect of Alpha in case.ineece

of increasing alpha? Thanking you in anticipation. With regards, Piyush Dua -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100506/d3abedb8/attachment.htm

[Wien] Effect of Alpha in case.ineece

is the branch of science that uses electron scattering and imaging to study the structure of matter. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100506/471ad5c8/attachment.htm

[Wien] How to calculate orbital moment and HFF?

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[Wien] bcc case.klist

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[Wien] Segmentation fault

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