[Wien] A small query

Tue May 24 14:04:28 CEST 2016

Dear Dr. Tran
In addition to this query, my mail is just for your confirmation whether I
did correct or not.
I optimized atomic positions using lda. Then did "save_lapw -d lda"
and run mbj as suggested in UG.
I did not keep lda.scf for mBJ calculation and ran with "run_lapw -p"

Does it correct or should I keep lda.scf in pwd for mBJ?

Kind regards
Bhamu

On Tue, May 24, 2016 at 5:27 PM, <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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