[Wien] Qestion about DOS results

[shaymlal dayananda]

Dear Dr.  Tran
Here is what  I have in end of the  case.scf


SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
:MMINT:  MAGNETIC MOMENT IN INTERSTITIAL  =    0.25122
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =   -0.00322
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.71935
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =   -0.00020
:MMI004: MAGNETIC MOMENT IN SPHERE   4    =   -0.02600
:MMI005: MAGNETIC MOMENT IN SPHERE   5    =   -0.02001
:MMI006: MAGNETIC MOMENT IN SPHERE   6    =   -0.00944
:MMI007: MAGNETIC MOMENT IN SPHERE   7    =   -0.01229
:MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    1.57103

For 3,4,5,6,7 atoms I have given non-magnetic condition. For 1st and 2nd I selected spin-up. There are actually two type-2 atoms in the case. So this shows FM states.(if I am correct)


Thank you 

    On Sunday, December 9, 2018 9:48 AM, "tran at theochem.tuwien.ac.at" <tran at theochem.tuwien.ac.at> wrote:
 

 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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>
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