Thanks a lot sir ...

On Wed, May 25, 2016 at 4:50 PM, Yedu Kondalu <nykond...@gmail.com> wrote:

> Dear sir,
>
>   Thank you for your suggestions. Shall we proceed by ignoring this
> warning for TB-mBJ calculation followed by BS, DOS and optical properties ?
>
> Regards
> N. Yedukondalu
> ACRHEM, UOH, India
>
>
> On Wed, May 25, 2016 at 11:20 AM, Yedu Kondalu <nykond...@gmail.com>
> wrote:
>
>> 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 <nykond...@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 <nykond...@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
>>
>>
>
>
> --
>                  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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