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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