[Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

[Yedu Kondalu]

Dear sir,

   Here are the warning in the SCF file while running TB-mBJ calculation.

grep -e :WARN *.scf

:WARN  FCORE for atom   1 not converged at RMT. Estimated inaccuracy:
0.1184 mRy/bohr
:WARN  FCORE for atom   2 not converged at RMT. Estimated inaccuracy:
0.3456 mRy/bohr
:WARN  FCORE for atom   3 not converged at RMT. Estimated inaccuracy:
0.2879 mRy/bohr
:WARN  FCORE for atom   4 not converged at RMT. Estimated inaccuracy:
0.1170 mRy/bohr
:WARN  FCORE for atom   5 not converged at RMT. Estimated inaccuracy:
0.2888 mRy/bohr
:WARN  FCORE for atom   6 not converged at RMT. Estimated inaccuracy:
0.3401 mRy/bohr


grep :ENE *.scf

:ENE  : ********** TOTAL ENERGY IN Ry =      -238077.92106926
:ENE  : ********** TOTAL ENERGY IN Ry =      -238077.88615877
:ENE  : ********** TOTAL ENERGY IN Ry =      -238077.83389420
:ENE  : ********** TOTAL ENERGY IN Ry =      -238077.80209222
:ENE  : ********** TOTAL ENERGY IN Ry =      -238077.79086646
:ENE  : ********** TOTAL ENERGY IN Ry =      -238077.77803982
:ENE  : ********** TOTAL ENERGY IN Ry =      -238077.77699976
:ENE  : ********** TOTAL ENERGY IN Ry =      -238077.77646892
:ENE  : ********** TOTAL ENERGY IN Ry =      -238077.77629528
:ENE  : ********** TOTAL ENERGY IN Ry =      -238077.77610768
:ENE  : ********** TOTAL ENERGY IN Ry =      -238077.77607630
:ENE  : ********** TOTAL ENERGY IN Ry =      -238077.77603251
:ENE  : ********** TOTAL ENERGY IN Ry =      -238077.77601900
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -237913.10481970
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -237912.58423592
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -237912.26250577
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -237912.04291171
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -237911.89361189
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -237911.78337650
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -237911.70786686
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -237911.64791205
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -237911.60856615
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -237911.57382848
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -237911.55377846
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -237911.53263201
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -237911.52423892
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -237911.51178371
......................................................................................................
......................................................................................................


Best regards
N. Yedukondalu
ACRHEM, University of Hyderabad.
Hyderabad, India.









On Tue, May 24, 2016 at 3:48 PM, Yedu Kondalu <nykondalu at gmail.com> wrote:

> Dear Prof. P. Blaha and wien2k users,
>
>    We are doing electronic structure calculations for MX2 type compound.
> As a first step we performed the scf calculation and it is completed
> successfully without any warning in the total energy. As a next step, we
> did TB-mBJ calculation to get reliable band gap. However, we end up with
> warnings in scf file for the total energies till end of the calculations.
>
>       We also attempted to solve this problem by following some
> suggestions from you previously for HfO2 system (
> http://wien.zeus.theochem.tuwien.ac.narkive.com/dXWnRjph/fcore-not-converged-at-rmt-warnings)
> but still warning remains the same. So, we kindly request you to suggest us
> a way to solve this problem.
>
> We also attached the structure file for your kind reference. Please find
> the attachment.
>
> Thanking you sir,
>
> Best regards
> N. Yedukondalu
> ACRHEM, University of Hyderabad.
> Hyderabad, India.
>
>
>
>
>
>



-- 
                 Regards
Neelam Yedukondalu, Research scholar
    C/O Dr. G. S. Vaitheeswaran
ACRHEM, University of Hyderabad
  Hyderabad - 500046, A.P, India.
        Mobile No : 9490782129
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