[Wien] A small query
tran at theochem.tuwien.ac.at
tran at theochem.tuwien.ac.at
Wed May 25 13:16:39 CEST 2016
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 <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
>
>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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