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 <nykond...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien@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 <nykond...@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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