[Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation
Laurence Marks
laurence.marks at gmail.com
Tue May 24 14:11:51 CEST 2016
A small clarification. This :WARN arises from a useful addition by Peter to
test the convergence of the core forces in lcore. If the RMTs are small,
and for some reason with mBJ, there is a tail of the core wavefunction
outside the RMTs. This would lead to small errors in the minimizations
using MSR1a or PORT.
Currently mixer prints this out whether or not you are minimizing; I am
considering only printing the :WARN for a minimization. If you are not
optimizing positions you can ignore it.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
On May 24, 2016 06:57, "tran at theochem.tuwien.ac.at" <
tran at theochem.tuwien.ac.at> wrote:
> 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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