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 <nykond...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien@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 <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 


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