[Wien] EECE Spin-orbit density of states

2013-02-14 Thread Peter Blaha
Why should spin-up and dn be equal ? Only in an antiferromagnet you can have this, a ferromagnet must have different spin-up/dn. Am 13.02.2013 07:41, schrieb Francisco Garcia: Dear users, I ran a EECE calculation with spin-orbit interaction and ended up with a total spin up DOS different

[Wien] resolution dependent F(HKL)s from lapw3 = now bug report

2013-02-14 Thread Georg Eickerling
Dear WIEN2k users, I finally want to report the bug which is responsible for the resolution dependency of the calculated HKLs mentioned in this thread. We have tracked down the problem to the file fourir.frc and in particular to the lines 201 and 203 were the PW and the MT part of the structure

[Wien] Spin orientation

2013-02-14 Thread Uday
Dear Prof. Blaha and WIEN2K users, Can we choose the spin orientation for an atom in WIEN2K? For example, Eu spins are oriented along (110) in EuFe2As2. In WIEK2K the default setting gives the spin direction along (001). Can we change that? Any help will be appreciated. Regards, Uday Dept. of

[Wien] Questions regarding xspec and optic

2013-02-14 Thread prasenjit roy
I made mistake or skipped some essential step(s). Thank you very much in advance. With Regards, Prasenjit Roy Radboud University Nijmegen -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130214/8c03a38a

[Wien] Spin orientation

2013-02-14 Thread Lyudmila Dobysheva
14.02.2013 13:33, Uday wrote: Can we choose the spin orientation for an atom in WIEN2K? For example, Eu spins are oriented along (110) in EuFe2As2. In WIEK2K the default setting gives the spin direction along (001). Can we change that? Dear Uday, In a usual spin-polarized calculation, there

[Wien] EECE Spin-orbit density of states

2013-02-14 Thread Francisco Garcia
Dear Prof. Blaha, Thanks for your reply. I thought SO no longer distinguishes between spin up or spin dn. Therefore x tetra -up x tetra -dn should yield the same DOS output if the atomic index is set to 0 and the qtl column is set to 1 in case.int. In that case does it matter if the system is FM

[Wien] resolution dependent F(HKL)s from lapw3 = now bug report

2013-02-14 Thread Laurence Marks
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[Wien] Spin orientation

2013-02-14 Thread Uday
Dear Lyudmila, This is a very useful information. Thanks a lot for your kind help. With kind Regards, Uday Dept. of Physics IIT Kanpur 14.02.2013 13:33, Uday wrote: Can we choose the spin orientation for an atom in WIEN2K? For example, Eu spins are oriented along (110) in EuFe2As2. In WIEK2K

[Wien] WFPRI option with spin-orbit coupling

2013-02-14 Thread Victor Pardo
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[Wien] WFPRI option with spin-orbit coupling

2013-02-14 Thread Peter Blaha
No, this is not possible by default. One needs to modify kptout.f in SRC_lapwso Am 14.02.2013 17:38, schrieb Victor Pardo: Dear Wien2k users, is there anything similar to the WFPRI option in case.in1 file but applicable for the case of calculations with spin-orbit coupling so that one can