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

[tran at theochem.tuwien.ac.at]

This warning concerns the forces which are used for the optimization of
the position of atoms. So, I guess that you are optimizing the position
of atoms, which should not be (and can not be) done with mBJ since mBJ
is only a potential (no associated energy) that should be used only for
band structure. Run a mBJ calculation only at a fixed geometry
(GGA or experimental, etc.).

F. Tran

On Tuesday 2016-05-24 13:42, Yedu Kondalu wrote:

>Date: Tue, 24 May 2016 13:42:57
>From: Yedu Kondalu <nykondalu at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA)
>    calculation
>
>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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