[Wien] two different GAP value in a scf-iteration
hiroshi.nakano at sharp.co.jp
hiroshi.nakano at sharp.co.jp
Fri Oct 5 04:37:33 CEST 2012
Dear Dr. Khuong P. Ong and all
Thank you for your quick and helpful reply.
I understand the two :GAP value mean spin-up and -dn bandgap separately.
But I still have more focused questions.
As shown in the following in the last iterations of a case.scf file,
I understand the gap between VBM(Valence band maximum) and CBM(conduction band minimum)
is the :GAP value. in the "spin-up" state
0.658001(CBM)-0.628662(VBM)=0.0293 Ry = :GAP value
But in the "spin-dn" state,
0.661240(CBM)-0.321483(VBM)=0.3399 Ry not equals to :GAP value(-0.0057Ry)
0.3399 Ry is the experimentally-reasonable value for spin-dn bandgap.
However, the :GAP value in spin-dn state has a completely different value.
Do you think this results still has no bandgap?
Do you know how to avoid this situation?
Best regards
Hiroshi Nakano
---------------------------------------------------------------
spin-up
---------------------------------------------------------------
:KPT : NUMBER OF K-POINTS: 3
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
Insulator, EF-inconsistency corrected
:GAP : 0.0293 Ry = 0.399 eV (provided you have a proper k-mesh)
Bandranges (emin - emax) and occupancy:
:BAN00396: 396 0.304134 0.316548 1.00000000
:BAN00397: 397 0.305358 0.316548 1.00000000
:BAN00398: 398 0.305358 0.317255 1.00000000
:BAN00399: 399 0.307644 0.321738 1.00000000
:BAN00400: 400 0.615416 0.615542 1.00000000
:BAN00401: 401 0.616532 0.616847 1.00000000
:BAN00402: 402 0.616532 0.616847 1.00000000
:BAN00403: 403 0.622033 0.622068 1.00000000
:BAN00404: 404 0.622033 0.622068 1.00000000
:BAN00405: 405 0.625018 0.625049 1.00000000
:BAN00406: 406 0.627839 0.628662 1.00000000 ******VBM
:BAN00407: 407 0.658001 0.746349 0.00000000 ******CBM
:BAN00408: 408 0.718811 0.753587 0.00000000
:BAN00409: 409 0.733103 0.768052 0.00000000
:BAN00410: 410 0.733103 0.768052 0.00000000
:BAN00411: 411 0.763892 0.778137 0.00000000
Energy to separate low and high energystates: -0.35493
:NOE : NUMBER OF ELECTRONS = 805.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.62866
-------------------------------------------------------------------------
spin-dn
-------------------------------------------------------------------------
:GAP : -0.0057 Ry = -0.077 eV (provided you have a proper k-mesh)
Bandranges (emin - emax) and occupancy:
:BAN00396: 396 0.304540 0.317033 1.00000000
:BAN00397: 397 0.305985 0.317033 1.00000000
:BAN00398: 398 0.305985 0.317662 1.00000000
:BAN00399: 399 0.307015 0.321483 1.00000000 *******VBM
:BAN00400: 400 0.661240 0.754718 0.00000000 *******CBM
:BAN00401: 401 0.732731 0.767627 0.00000000
:BAN00402: 402 0.732731 0.767627 0.00000000
:BAN00403: 403 0.735577 0.774775 0.00000000
:BAN00404: 404 0.765871 0.779708 0.00000000
:BAN00405: 405 0.765871 0.779804 0.00000000
:BAN00406: 406 0.772715 0.779804 0.00000000
:BAN00407: 407 0.774136 0.779967 0.00000000
:BAN00408: 408 0.774136 0.783997 0.00000000
:BAN00409: 409 0.774739 0.784892 0.00000000
:BAN00410: 410 0.774739 0.788865 0.00000000
:BAN00411: 411 0.776820 0.792280 0.00000000
Energy to separate low and high energystates: -0.35383
:NOE : NUMBER OF ELECTRONS = 805.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.62908
-------------------------------------------------------------------------
-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ong Phuong Khuong (IHPC)
Sent: Friday, October 05, 2012 10:36 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] two different GAP value in a scf-iteration
I believe that there is no gap in your case. It is just simply one (GAP) for spin up and one (no GAP) for spin down.
=======================================================
Dr. Khuong P. Ong
Research Scientist
Optics and Transport (Team Leader)
Materials Science & Engineering Department
Institute of High Performance Computing
1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
Mob: +65. 81885057
Tel(Off): +65. 64191566
Fax: +65. 64632536
=======================================================
-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of hiroshi.nakano at sharp.co.jp
Sent: Friday, October 05, 2012 9:32 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] two different GAP value in a scf-iteration
Dear Prof Blaha and wien2k users,
I have a problem in understanding case.scf files due to two different :GAP values in each SCF iteration.
I am trying to calculate electron states in Europium doped oxides and sulfides using the supercell method and spin-polarized GGA(+U) functional.
SCF calculation and geometry optimization converge and reproduce the experimentally appropriate magnetic moments successfully.
But I found all of the compounds has two bandgap parameters in a SCF-iteration including the converged last iteration.
The case.scf file has two :GAP values and one :ENE value in each SCF-iterations.
Moreover, using DFT+U or increasing k-points don't change the situation.
The questions are:
(1)Should I believe the positive bandgap value which is reasonable for the experimental results?
(2)What do the negative :GAP values mean?
(3)What is the recommendation to solve this problem if I should?
Please tell me if you need more information to find the way to get through.
-------------------------------------------------------------
The results of the analysis of case.scf file:
grep :ENE basioneu03.scf:
:ENE : ********** TOTAL ENERGY IN Ry = -222804.70594742
:ENE : ********** TOTAL ENERGY IN Ry = -222804.70642208
:ENE : ********** TOTAL ENERGY IN Ry = -222804.70633306
:ENE : ********** TOTAL ENERGY IN Ry = -222804.70631446
:ENE : ********** TOTAL ENERGY IN Ry = -222804.70627735
:ENE : ********** TOTAL ENERGY IN Ry = -222804.70622835
:ENE : ********** TOTAL ENERGY IN Ry = -222804.70620029
:ENE : ********** TOTAL ENERGY IN Ry = -222804.70623923
:ENE : ********** TOTAL ENERGY IN Ry = -222804.70624546
:ENE : ********** TOTAL ENERGY IN Ry = -222804.70625225
grep :GAP case.scf:
:GAP : 0.0293 Ry = 0.399 eV (provided you have a proper k-mesh)
:GAP : -0.0059 Ry = -0.080 eV (provided you have a proper k-mesh)
:GAP : 0.0293 Ry = 0.398 eV (provided you have a proper k-mesh)
:GAP : -0.0058 Ry = -0.079 eV (provided you have a proper k-mesh)
:GAP : 0.0289 Ry = 0.394 eV (provided you have a proper k-mesh)
:GAP : -0.0057 Ry = -0.077 eV (provided you have a proper k-mesh)
:GAP : 0.0287 Ry = 0.390 eV (provided you have a proper k-mesh)
:GAP : -0.0056 Ry = -0.076 eV (provided you have a proper k-mesh)
:GAP : 0.0288 Ry = 0.392 eV (provided you have a proper k-mesh)
:GAP : -0.0056 Ry = -0.076 eV (provided you have a proper k-mesh)
:GAP : 0.0291 Ry = 0.396 eV (provided you have a proper k-mesh)
:GAP : -0.0057 Ry = -0.077 eV (provided you have a proper k-mesh)
:GAP : 0.0292 Ry = 0.397 eV (provided you have a proper k-mesh)
:GAP : -0.0057 Ry = -0.077 eV (provided you have a proper k-mesh)
:GAP : 0.0292 Ry = 0.397 eV (provided you have a proper k-mesh)
:GAP : -0.0057 Ry = -0.077 eV (provided you have a proper k-mesh)
:GAP : 0.0291 Ry = 0.396 eV (provided you have a proper k-mesh)
:GAP : -0.0057 Ry = -0.077 eV (provided you have a proper k-mesh)
:GAP : 0.0291 Ry = 0.396 eV (provided you have a proper k-mesh)
:GAP : -0.0057 Ry = -0.077 eV (provided you have a proper k-mesh)
---------------------------------------------------------------------------
Regards,
Hiroshi Nakano
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