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
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