It's ok since it does not matter at all for the mBJ calculation where
the files lda.* are located.
It's only important to use save_lapw after the LDA calculation
to avoid to mix the LDA and mBJ results in the same scf file.


On Tuesday 2016-05-24 14:04, Dr. K. C. Bhamu wrote:

Date: Tue, 24 May 2016 14:04:28
From: Dr. K. C. Bhamu <kcbham...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] A small query

Dear Dr. Tran
In addition to this query, my mail is just for your confirmation whether I
did correct or not.
I optimized atomic positions using lda. Then did "save_lapw -d lda"
and run mbj as suggested in UG.
I did not keep lda.scf for mBJ calculation and ran with "run_lapw -p"

Does it correct or should I keep lda.scf in pwd for mBJ?

Kind regards
Bhamu


On Tue, May 24, 2016 at 5:27 PM, <t...@theochem.tuwien.ac.at> wrote:
     This warning concerns the forces which are used for the
     optimization of
     the position of atoms. So, I guess that you are optimizing the
     position
     of atoms, which should not be (and can not be) done with mBJ
     since mBJ
     is only a potential (no associated energy) that should be used
     only for
     band structure. Run a mBJ calculation only at a fixed geometry
     (GGA or experimental, etc.).

     F. Tran

     On Tuesday 2016-05-24 13:42, Yedu Kondalu wrote:

           Date: Tue, 24 May 2016 13:42:57
           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,

              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 



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