[Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation
tran at theochem.tuwien.ac.at
tran at theochem.tuwien.ac.at
Wed May 25 12:54:13 CEST 2016
As said previously by Mr. Marx, just ignore the warnings, since
the influence the band structure should be tiny.
On Wednesday 2016-05-25 07:50, Yedu Kondalu wrote:
>Date: Wed, 25 May 2016 07:50:33
>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 Prof. P. Blaha and L. Marks,
>
> Thank you so much your quick replies. We did not do any optimization/minimization of positions of atoms for the investigate compound. We performed on the scf followed by mBJ calculation.
>
>The calculation steps are as follows.
>
>1. We have considered the experimental data and generated the structure file
>
>2. Run the scf calculation using PBE-GGA functional (run_lapw -p)
>
>3. grep :ENE *.scf and output is as follows
>:ENE : ********** TOTAL ENERGY IN Ry = -238079.63530762
>:ENE : ********** TOTAL ENERGY IN Ry = -238079.59196930
>:ENE : ********** TOTAL ENERGY IN Ry = -238079.53399613
>:ENE : ********** TOTAL ENERGY IN Ry = -238079.49597756
>:ENE : ********** TOTAL ENERGY IN Ry = -238079.48895398
>:ENE : ********** TOTAL ENERGY IN Ry = -238079.47569936
>:ENE : ********** TOTAL ENERGY IN Ry = -238079.47476139
>:ENE : ********** TOTAL ENERGY IN Ry = -238079.47440358
>:ENE : ********** TOTAL ENERGY IN Ry = -238079.47403481
>:ENE : ********** TOTAL ENERGY IN Ry = -238079.47393279
>:ENE : ********** TOTAL ENERGY IN Ry = -238079.47382999
>:ENE : ********** TOTAL ENERGY IN Ry = -238079.47378943
>:ENE : ********** TOTAL ENERGY IN Ry = -238079.47377872
>
>4. init_mbj_lapw -> run one iteration using run_lapw -p -NI -i 1
>
>5. init_mbj_lapw -> chosen 0 for original mBJ parametrization
>
>6. Edit the case.inm file by replacing MSR1 -> PRATT and mixing factor 0.2 -> 0.3
>
>7. run_lapw -p -NI -i 100 and the output is as follows
>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237914.78050225
>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237914.29287377
>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.99063087
>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.77789778
>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.64136096
>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.53375209
>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.47426784
>:ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.41719973
>------------------------------------------------------------------------------------------------------
>warning started from the initial step of mbJ calculation and remains till end of the calculation.
>
>The corresponding warning printed in the scf file given as follows
>
>grep -e :WARN *.scf
>
>:WARN FCORE for atom 1 not converged at RMT. Estimated inaccuracy: 0.1330 mRy/bohr
>:WARN FCORE for atom 2 not converged at RMT. Estimated inaccuracy: 0.1299 mRy/bohr
>:WARN FCORE for atom 3 not converged at RMT. Estimated inaccuracy: 0.3154 mRy/bohr
>:WARN FCORE for atom 4 not converged at RMT. Estimated inaccuracy: 0.2658 mRy/bohr
>:WARN FCORE for atom 5 not converged at RMT. Estimated inaccuracy: 0.2669 mRy/bohr
>:WARN FCORE for atom 6 not converged at RMT. Estimated inaccuracy: 0.3118 mRy/bohr
>----------------------------------------------------------------------------------------------------------------------------------------
>
>Also the experimental structure file is attached for your kind reference. Please find the attachment.
>
>Kindly help us in resolving the above issue.
>
>Thanking you sir,
>
>Regards
>N. Yedukondalu,
>ACRHEM, UOH, India
>
>On Tue, May 24, 2016 at 5:12 PM, Yedu Kondalu <nykondalu at gmail.com> wrote:
> 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
>
>
>
>
>--
> 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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