[Wien] A small query
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Wed May 25 13:05:49 CEST 2016
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, <tran at 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 <kcbhamu85 at gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <
>> wien at zeus.theochem.tuwien.ac.at>
>> To: A Mailing list for WIEN2k users <wien at 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, <tran at 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 <kcbhamu85 at gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <
>> wien at zeus.theochem.tuwien.ac.at>
>> To: A Mailing list for WIEN2k users <
>> wien at 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, <tran at 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 <nykondalu at gmail.com>
>> Reply-To: A Mailing list for WIEN2k users
>> <wien at zeus.theochem.tuwien.ac.at>
>> To: wien at 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
>> <nykondalu at 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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>>
>>
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>>
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