yes

On Wednesday 2016-05-25 13:20, Yedu Kondalu wrote:

Date: Wed, 25 May 2016 13:20:03
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 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-converg
ed-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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