[Wien] Qestion about DOS results

[tran at theochem.tuwien.ac.at]

What is the magnetic state that you obtained at the end of
the calculation? Is it really FM? What are the values of
the magnetic moments (:MMI in case.scf)?

On Sunday 2018-12-09 13:36, shaymlal dayananda wrote:

>Date: Sun, 9 Dec 2018 13:36:09
>From: shaymlal dayananda <kcsdayananda at yahoo.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A. Mailing List for WIEN2k Users <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] Qestion about DOS results
>
>Dear developers and users
>
>I calculated the DOS for my system including spin polarization, hubbard U and SOC. I expected to have a difference between the spin-UP-DOS and spin-DN-DOS ( in literature they have a difference). But as in the attached picture I am getting both are almost the same.
>Can you please let me know whether I can accept this or not? My system is in FM conditions and have 7 atoms with two types. Type 1 is magnetic, I defined type1-atom1 > spin UP and type1-atom2> spin DN , during the initialization.
>
>Also next I ran "runsp_lapw -p  -so -orb -dm -i 140  -ec 0.00001 -cc 0.0001"  and completed without any error.
>
>Then for DOS, I followed the steps below and no errors it completed.
>
>x lapw1 -up -orb -p
>x lapw1 -dn -orb -p
>x lapwso -up -p -orb
>x lapw2 -qtl -so -up -p
>#Edited int file
>x tetra -up -so
>x lapw1 -dn -orb -p
>x lapw1 -up -orb -p
>x lapw2 -qtl -so -dn -p
>#edit int
>x tetra -dn -so
>
>
>Thank you very much
>
>Shayam
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