[Wien] two different GAP value in a scf-iteration
hiroshi.nakano at sharp.co.jp
hiroshi.nakano at sharp.co.jp
Fri Oct 5 03:31:41 CEST 2012
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.
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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)
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Regards,
Hiroshi Nakano
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