Optical properties are related to the band structure, so this is
ok with mBJ. What I meant is that mBJ should not be used
for properties calculated using the total energy.


On Wednesday 2016-05-25 13:05, Dr. K. C. Bhamu wrote:

Date: Wed, 25 May 2016 13:05:49
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

Thank you Dr Tran

Thank you for making the situation clear.
As you said " this is not important since only the band structure should
be considered after a mBJ calculation".
Does it mean that we should report optical and other properties using original 
potentials, i.e. lda/gga/pbe etc and not from mBJ.

In many papers including one of my, I got optical and other properties using 
mBJ potential.

Kind regards
Bhamu


On Wed, May 25, 2016 at 4:07 PM, <t...@theochem.tuwien.ac.at> wrote:
     The forces are calculated using the potential, therefore
     the forces with mBJ are different, and since LDA and mBJ are very
     different potentials, then the values can be very different.
     Anyway, this is not important since only the band structure should
     be considered after a mBJ calculation. It's not necessary to use -fc
     with mBJ.

     On Tuesday 2016-05-24 15:30, Dr. K. C. Bhamu wrote:

           Date: Tue, 24 May 2016 15:30:13
           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

           I just compared my lda calculation (for a ternary oxide compound) 
with mBJ and I got some doubts.
           I did converse lda calculation with these parameters.
           min -j run_lapw -p -I -i 80 -fc 1.0 -ec 0.00001 -cc 0.0005
           save_lapw -d lda
           then I run mBJ (0/1/2/3 options) for the follwing parameters:
           run_lapw -p -I -i 150 -fc 1.0 -ec 0.00005 -cc 0.0005 -NI
           In case of lda the force on Oxygen atom was less than 2
           lda.scf::FOR003:   3.ATOM       1.207059       0.000062       
0.000000       1.207059 total forces
            while in case of mBJ(2) I got too much different:
           mbj2.scf::FOR003:   3.ATOM     100.228357       0.000067       
0.000000    -100.228357 total forces

           I checked for struct file and in both cases struct files were same.

           What is the reson for difference in forces?

           Kind regards

           ------------------------------------------------
           Dr. K. C. Bhamu
           (UGC-Dr. D. S. Kothari Postdoc Fellow)
           Department of Physics
           Goa University, Goa-403 206
           India
           Mob. No.  +91-9975238952

           On Tue, May 24, 2016 at 5:48 PM, <t...@theochem.tuwien.ac.at> wrote:
                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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