[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. 

-------------------------------------------------------------
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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