of Peter
> Blaha mailto:pbl...@theochem.tuwien.ac.at>>
> *Sent:* 04 March 2020 17:16
> *To:* wien@zeus.theochem.tuwien.ac.at
<mailto:wien@zeus.theochem.tuwien.ac.at>
> *Subject:* Re: [Wien] LDA+U, spin up and down
>
> LuFeO3 has 5 ato
=0.29177
> >
> > case.scf::MMI014: MAGNETIC MOMENT IN SPHERE 14= -4.01690 (Fe)
> >
> > Sincerely
> >
> > Ali
> >
> >
> >
> > *From:*Wien on behalf of
> Peter
> > B
PHERE 13 = 0.29177
>
> case.scf::MMI014: MAGNETIC MOMENT IN SPHERE 14 = -4.01690 (Fe)
>
> Sincerely
>
> Ali
>
> ------------
>
> *From:*Wien on behalf of Peter
> Blaha
> *Sent:* 04 March 2020 17:16
> *To:
2020 17:16
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] LDA+U, spin up and down
LuFeO3 has 5 atoms per f.u. with one Fe.
You have 2 Fe atoms (5 and 14), thus I wonder how you manage to have at
least 14 different atoms per unit cell. Unless the Fe atoms have MULT=2
or higher, you can
@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] LDA+U, spin up and down
LuFeO3 has 5 atoms per f.u. with one Fe.
You have 2 Fe atoms (5 and 14), thus I wonder how you manage to have at
least 14 different atoms per unit cell. Unless the Fe atoms have MULT=2
or higher, you can have at most 10 atoms/cell. So the question
LuFeO3 has 5 atoms per f.u. with one Fe.
You have 2 Fe atoms (5 and 14), thus I wonder how you manage to have at
least 14 different atoms per unit cell. Unless the Fe atoms have MULT=2
or higher, you can have at most 10 atoms/cell. So the question is: is
your stoichiometry correct ?
Also:
March 2020 17:10
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U, spin up and down
Let me add to Fabien's statement:
"There may be two reasons:
1) You started the calculation with an electron density that is not AFM.
2) The Fe atoms (5 and 14) are inequivalent
16:49
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U, spin up and down
Ok but what are the values of :GAP in case.scf? More precisely, what are the
last two values (i.e., spin up and spin down for the last SCF iteration) of
:GAP (this spin):
in case.scf
; Sent: Wednesday, March 4, 2020 4:41 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] LDA+U, spin up and down
>
> Dear Fabian
> The magnetic moment for Fe5 is 4.02712 and for Fe14 is -4.01690 and gap is
> 1.523 eV, very close to experimental value.
> Regards
> A
, 2020 4:41 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U, spin up and down
Dear Fabian
The magnetic moment for Fe5 is 4.02712 and for Fe14 is -4.01690 and gap is
1.523 eV, very close to experimental value.
Regards
Ali
-Original Message-
From: Wien [mailto:wien-boun
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U, spin up and down
What are the magnetic moments on the atoms (grep for :MMI in case.scf)? Do
atoms 5 and 14 have moments with opposite sign?
What is the value of the band gap of spin up (grep for :GAP in case.scf
, March 4, 2020 4:30 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U, spin up and down
Dear Fabian
Thank you Fabian. I did not use AFM option, instead I used spin polarized
option. For this, I did assig the spin up and down in instgen_lapw and
following steps as you mentioned
] On Behalf Of Tran,
Fabien
Sent: Wednesday, 4 March 2020 16:06
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U, spin up and down
Hi,
>From your previous emails, I understood that you want to do a AFM calculations
>on LuFeO3.
If the gaps of both spins are not the same, then it
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