[Wien] A small query
tran at theochem.tuwien.ac.at
tran at theochem.tuwien.ac.at
Tue May 24 14:18:03 CEST 2016
It's ok since it does not matter at all for the mBJ calculation where
the files lda.* are located.
It's only important to use save_lapw after the LDA calculation
to avoid to mix the LDA and mBJ results in the same scf file.
On Tuesday 2016-05-24 14:04, Dr. K. C. Bhamu wrote:
>Date: Tue, 24 May 2016 14:04:28
>From: Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] A small query
>
>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-converg
> ed-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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