Dear Prof. Peter
Sorry for the unclear explanation about magnetic moment. I have two types of
atoms (1,2 atoms are of type-1 and 3,4,5,6,7 are of type-2).
I started the calculation giving atom1-UP, atom2-UP and 3,4,5,6,7 are non
magnetic. I have applied hubbard-U to the f-shell of 1,2 atoms.
Dear Dr. Tran and Dr. G.Abo
Thank you for your reply.
I noticed in :log that it has already completed with "Sat Dec 8 19:20:32 EST
2018> (x) lapw2 -all .5671450153 .5672550153"
Thank you
Shyam
On Sunday, December 9, 2018 9:45 AM, Gavin Abo wrote:
FYI, that error is probably
Your sequence to calculate the DOS is completely wrong.
See comments below.
And your comments about the magnetic atoms are not consistent with the
results of the :MMI.
It appears that atom 2 is magnetic, not atom 1 ??
Did you apply U for atoms 2 ???
Please try the NiO example from the
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
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
Reply-To: A Mailing list
The script run_deltagllb_lapw calculates delta_x, but not the DOS.
For the DOS, do the usual steps (after run_deltagllb_lapw):
x lapw2 -qtl
x tetra
Yes, you have to shift up the conduction band by delta_x manually,
but you have to do it to the DOS obtained with GLLB and not PBE.
On Sunday
Dear Dr. Tran
I have a follow up question about the script you have provided for DOS.
I am not clear how to use it. I usually do DOS as a batch job submission to the
queue in our computer system. ( all the steps submit through a script) So after
gllb, what I should do for DOS with gllb
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
"x lapw2 -all X Y" and "x lapw0" are done by run_deltagllb_lapw.
When run_deltagllb_lapw is finished, the only thing to do is to read
the value of :DELTAXC in case.scf0 (which is in Ry) and add it to the
band gap (:GAP) from case.scf.
Use also "-ec ..." and/or "-cc ..." for the GLLB calculation.
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