[Wien] A small query
tran at theochem.tuwien.ac.at
tran at theochem.tuwien.ac.at
Wed May 25 12:37:57 CEST 2016
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
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
>
-------------- next part --------------
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
More information about the Wien
mailing list