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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>>
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>>
>>
>>      _______________________________________________
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>>
>>
>>
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