[Wien] Qestion about DOS results

shaymlal dayananda kcsdayananda at yahoo.com
Sun Dec 9 13:36:09 CET 2018


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 filex tetra -up -sox 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







-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20181209/0e7cb6fa/attachment.html>


More information about the Wien mailing list