[Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation
Yedu Kondalu
nykondalu at gmail.com
Wed May 25 07:50:33 CEST 2016
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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