the approach would lead to a good
approximation for prediction of voltage for novel materials?
Again, I am not sure about using U for metal B!
Looking forward to your replies,
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-
ave_lapw PBE
> 3) init_hf_lapw (choose alpha=0.05 in case.inhf)
> 4) run_lapw -hf ...
>
>
> From: Wien on behalf of shamik
> chakrabarti
> Sent: Monday, January 17, 2022 12:36 PM
> To: A Mailing list for WIEN2k users
> Subject: [W
ly in rare
> cases where MSR1 has problems and only for some time, then coming back to
> MSR1.
>
> Notice the difference between MSR1 and MSR1a !!!
> Am 20.01.2022 um 10:51 schrieb shamik chakrabarti:
>
> Dear Wien2k users & experts,
>
>
=0.31640
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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tched with the experient with cc 0.1
> to 0.01. However, whether DOS will be reliable?
>
> Looking forward to your advice.
>
> with regards,
>
>
>
> On Tue, 18 Jan 2022 at 11:20, shamik chakrabarti <mailto:shamik15041...@gmail.com>> wrote:
> Dear Prof. Tran,
>
>
2022 at 23:29, Peter Blaha
wrote:
> Your :ENE is also not well converged yet ! You need a couple of more
> iterations.
>
> What does :DIS, :CTOxxx,
>
> What does :MMIxxx ? Is the moment of the magnetic atom stable ?
> Am 20.01.2022 um 18:39 schrieb shamik chakrabarti:
Ok, Thank you Sir.
On Fri, 21 Jan 2022 at 01:31, Peter Blaha
wrote:
> Keep going. DIS is slowly decreasing,
>
> Difficult cases do not converge in 15 cycles.
> Am 20.01.2022 um 19:12 schrieb shamik chakrabarti:
>
> Dear Prof. Blaha,
>
>
> :DIS are given a
Now my queries are;
(1) Is it proper to get a converged solution with PRATT i.e. it is not
leading to a local minimum?
(2) Should I always need to obtain the converged solution with MSR1a
instead of PRATT?..
Looking forward to your advice in this regard.
with regards,
--
Dr. Shamik Chakrabarti
R
hybrid? we are
getting electrochemical voltage well-matched with the experient with cc 0.1
to 0.01. However, whether DOS will be reliable?
Looking forward to your advice.
with regards,
On Tue, 18 Jan 2022 at 11:20, shamik chakrabarti
wrote:
> Dear Prof. Tran,
>
> I hav
larger TEMP parameter can help.
>
> Are other quantities converged and STABLE (:ENE :MMT :MMI, :FER ?)
> Am 20.01.2022 um 12:13 schrieb shamik chakrabarti:
>
> Dear Prof. Tran,
>
> With alpha=0.05 we are getting maximum convergence
> up to 0.01, however, if I
, to change the scheme from MSR1 to PRATT or PRATT to
MSR1 should I need to stop the calculation & edit case.inm or we can change
it during the running of SCF cycle.
Looking forward to hearing from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Insti
rybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Tue, Jan 25, 2022, 12:12 AM shamik chakrabarti <
> shamik15041...@gmail.com> wrote:
>
>> Dear Wien2k users,
>> In some calculations, I
Thank you so much Sir
On Tue, 25 Jan 2022 at 15:40, Peter Blaha
wrote:
> Then you have to reduce spheres. Use reduce_rmt
> Am 25.01.2022 um 10:49 schrieb shamik chakrabarti:
>
> Dear Prof. Blaha,
>
> I have encountered the mentioned problem while
&g
s.
>
> Go back to your original struct file. You can optimize Positions ONLY in
> PBE (or DFT+U or EECE).
>
> You MUST NOT use -hf -min switches at the same time.
>
>
>
> Am 25.01.2022 um 09:48 schrieb shamik chakrabarti:
>
> Dear Prof. Marks,
>
>
> From: Wien on behalf of shamik
> chakrabarti
> Sent: Friday, January 14, 2022 12:50 PM
> To: A Mailing list for WIEN2k users
> Subject: [Wien] Is MBJ applicable for half metals?
>
> Dear Wien2k users & experts,
>
> Is MBJ applicable for
I guess it will effect as we are replacing the 25% of exchange of SL with
HF, while rest of the 75% kept as it is. Is it so, please confirm.
On Sat, 16 Sept 2023 at 18:58, shamik chakrabarti
wrote:
> Dear Wien2k users,
>
> I have included 50 k-points for ru
ning GGA of C6 & LiC6 while
using the same k-mesh for both of them in HSE06 will it be proper to
compare the energy of C6 & LiC6 & calculate the voltage from the same?
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bi
0
The simulation has been stopped at the 4th cycle showing the above error,
Looking forward to your suggestions.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar,
The problem is resolved by increasing the number of k-points from 1 to 4
with regards,
On Tue, 3 Oct 2023 at 14:45, Lyudmila Dobysheva via Wien <
wien@zeus.theochem.tuwien.ac.at> wrote:
> 02.10.2023 09:49, shamik chakrabarti wrote:
> > at the 4th iteration it shows an
>
ing your k-mesh yourself by this
> dangerous method of specifying 3 numbers, if you have no idea what you
> are doing. Use the suggestions of WIEN2k_22 during initialization with a
> certain precision and the metal/nometal option.
>
> Am 25.08.2023 um 11:53 schrieb shamik c
details: One of the choices is for sure wrong.
>
> Am 25.08.2023 um 07:15 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> > I have a basic question.
> > Whether there would be energy difference between k point sampling via
> > 2x2
With regards to the above discussion, which choice would be correct for
lithiated monolayer Graphene: (a) 4x3x2 or (b) 3x3x3 ?
Looking forward to your reply.
with regards,
On Fri, 25 Aug 2023 at 15:23, shamik chakrabarti
wrote:
> Dear Sir,
>
> Should I keep 3x2x2 for a
se
4x3x2 or 3x3x3 for sampling of lithiated monolayer graphene?
On Fri, 25 Aug 2023 at 15:59, shamik chakrabarti
wrote:
> With regards to the above discussion, which choice would be correct for
> lithiated monolayer Graphene: (a) 4x3x2 or (b) 3x3x3 ?
>
> Looking forward to your rep
Dear Wien2k users,
I have a basic question.
Whether there would be energy difference between k point sampling via 2x2x3
& 3x2x2?
Looking forward to your reply.
witty regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Techno
the case.scf1 &
case.scf2 & found that the energy parameter for Al s is ~ - 0.29 Ry.
Henceforth, I have modified the case.in1c and replaced the energy parameter
of Al s to - 0.3 Ry & the calculation is running smoothly. My question is,
have I done the right?
with regards,
--
-- Forwarded message -
From: shamik chakrabarti
Date: Fri, 22 Apr 2022 at 15:18
Subject: Ghost band error
To: A Mailing list for WIEN2k users
Dear Wien2k users,
I have tried to optimize an Al doped structure
with GGA. In the second iteration
sten from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
LiCo2SbO6_V.struct
Description: Binary data
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http
Dear Prof. Blaha,
I have obtained converged structure (Volume vs. E) of
LiCoSbO6 by using spin polarization only for Co. However, while doing
a,b,c, Gamma variation for monoclinic lattice I have again encountered
Ghost Band error. In this case I have found that keeping the spin
Thank you, Madam. I understand.
On Sun, 22 May 2022 at 21:16, Lyudmila Dobysheva via Wien <
wien@zeus.theochem.tuwien.ac.at> wrote:
> 21.05.2022 09:46, shamik chakrabarti wrote:
> > I have obtained converged structure (Volume vs. E) of
> > LiCoSbO6 by us
XRD pattern than
experimental XRD. I want to make these changes as I want to run *4D
optimization* after volume optimization.
Looking forward to hearing from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
g nn. Please advice.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
wcm_check.struct
Description: Binary data
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The problem is solved. I have been able to form the proper structure using
Vesta.
with regards,
On Mon, 23 May 2022 at 23:03, shamik chakrabarti
wrote:
> Dear Wien2k users,
>
> I have a structure of a monoclinic lattice system
> which is attached to this mail.
right approach? As we know
PRATT relaxes only charge density while MSR1a relaxes both coordinate &
charge density.
Looking forward to listen from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
gnetic.
>
> instgen -ask
> init -sp -b ...
>
> Am 19.05.2022 um 10:56 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> > I am trying to simulate the material as attached to
> > the email. I encountered Ghost Band error at the 2nd c
ure as needed. You do not need to change angles,...
> yourself.
>
> The resulting SG is C 2/m, a monoclinic C-centered structure.
>
>
> Am 13.05.2022 um 15:26 schrieb shamik chakrabarti:
>
> Dear Wien2k users,
>
> I want to simulate the pro
Dear Wien2k users,
It seems that I have been able to solve the problem by
increasing Rmt of Si. If the problem still persists I would report the same.
with regards,
On Sat, 25 Jun 2022 at 15:59, shamik chakrabarti
wrote:
> Dear Wien2k users,
>
>
am attaching the
struct file herewith this email.
Looking forward to hearing from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
GSiLi_opt.struct
Description: Binary data
both of them
either at 1.72 or at 1.66?
Looking forward to your advice.
with regards,
On Sun, 22 May 2022 at 21:35, shamik chakrabarti
wrote:
> Thank you, Sir. I understand.
>
> On Sun, 22 May 2022 at 21:18, Peter Blaha
> wrote:
>
>> When these are 2 independent calc
inates apart from the initial
values, still the code search for new atomic coordinates spontaneously? Is
it AI?
Looking forward to your reply
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
rn.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Sun, Jul 3, 2022, 2:26 PM shamik chakrabarti
> wrote:
>
>> Dear Wien2k users,
>> I have a ba
traints.pdf appears to be identical to the "Constraint
>>> structure optimization (pdf)" link which is on the WIEN2k webpage among
>>> other structure optimization documentation (Structure optimization-notes,
>>> Notes on the mixer, ...):
>>>
>>
be taken for each compound.
>
> If you want to compare total energies (or maybe partial charges), the
> RMTs must be identical.
>
> Am 22.05.2022 um 16:22 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> > I have a basic question regar
ile
> after extraction of 1-mole lithium the Rmt of the rest of the Li atoms
> becomes Rmt(Li) = 1.66 , whether these two compounds are comparable for the
> calculation of Li extraction voltage or I may need to fix both of them
> either at 1.72 or at 1.66?
>
> Looking forward to
Dear Wien2k users,
I want to start simulation on a structure whose cif file
is attached herewith this mail. After structgen I am getting the error
"incorrect space group symbol".
Kindly advice.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department
ting also known as "12 (C 2/m) [unique axis c] cell choice 2".
> [1] https://jp-minerals.org/vesta/en/download.html
> [2]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08153.html
>
> Kind Regards,
> Gavin
> WIEN2k user
>
> On 7/12/2022 4:05 AM, shamik chakrabarti
DISTANCE ( 0.0938609 for atom6 spin 2) 0.1094238
with regards,
w2web © luitz.at
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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want to try reducing the Alpha from 0.25 to 0.05 using
>> > your earlier advice. My query is:
>> > whenever I need to change Alpha, should I need to do clean_lapw every
>> > time?
>> >
>> > Looking forward to your advice in this regard.
>> >
&
t; with TEMP (clean_lapw should not be executed after the TEMP
> > calculation in order to have the case.vector for restarting with
> > TETRA). Maybe the TETRA calculation will this time converge.
> >
> > Otherwise, you would need to run the other calculations also with TEMP.
&
) 0.1108338
regards,
On Wed, 15 Jun 2022 at 14:36, wrote:
> Can you show :ENE and :DIS of the 72 iterations.
>
> On 15.06.2022 10:55, shamik chakrabarti wrote:
> > Dear Prof. Blaha & Tran,
> >
> >Following your advice I have done the
&g
Sorry, it should be TEMP instead of TETRA in the study after lithiation
while keeping TETRA in the study before lithiation (with HSE06 for both the
cases with alpha=0.25)
On Sun, 12 Jun 2022 at 13:44, shamik chakrabarti
wrote:
> Dear Prof. Tran,
>
>I have
using TETRA or
> TEMP on the final property that you want to calculate.
>
> On 21.06.2022 14:39, shamik chakrabarti wrote:
> > Dear Dr. Bhamu & Prof. Tran
> >
> >I am getting convergence as long as I am using
> > spin polarization wit
Dear Wien2k users,
We know the total energy/unit cell will be different
for two cases with TETRA or TEMP. However, a converged structure obtained
using TETRA will be same as obtained with TEMP or different?
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
>
> If there is no way to achieve convergence with TETRA, then all
> calculations should be done with TEMP.
>
> On 21.06.2022 14:11, shamik chakrabarti wrote:
> > Dear Wien2k users,
> >
> >We know the total energy/unit cell will be
> > dif
ward to your advice in this regard.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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ystem and convergence problems
> (was it a metal?), but this has already happened that I could converge
> only by using PRATT with a very small mixing factor (0.05) in case.inm.
> Using TEMP instead of TETRA in case.in2 may be worth to try.
>
> On 09.06.2022 10:15, shamik chakrabarti
Dear Wien2k users,
I have a basic question regarding Rmt. Whether the
same element at different compounds can have different Rmt?
Looking forward to hearing from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute
> RMTs must be identical.
>
> Am 22.05.2022 um 16:22 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> > I have a basic question regarding Rmt. Whether the
> > same element at different compounds can have different Rmt?
> >
> >
symmetry operation required to change this value?
Looking forward to your reply.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
Li3Co2SbO6_EXP_ncm.cif
Description: Binary data
Li3Co2SbO6_ncm_E
on structure is
minimal?
Looking forward to your reply.
with regards,.
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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fessor Laurence Marks
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Tue, Jul 26, 202
use I want to change the
> Password.
>
>
> Thanks
> ------
> *From:* Wien
> on behalf of shamik chakrabarti
>
> *Sent:* Thursday, July 14, 2022 11:43:47 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] how to change use
/cryst/setstru.html
> [2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
>
> Kind Regards,
> Gavin
> WIEN2k user
>
> On 7/27/2022 7:53 AM, shamik chakrabarti wrote:
>
> Dear Prof. Gavin,
>
> I have another query. I want to transform
; WIEN2k user
>
> References:
>
> https://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-doc-trmat
>
>
> https://mattermodeling.stackexchange.com/questions/4090/rotation-of-crystal-structure-to-match-another-structure-of-the-same-compound-po
>
> On 7/25/2022 9:46 AM, shami
to be recognized
as B112/m [ cell choice 2 ] (No. 12) in the link you have provided. Please
suggest what to do?
with kind regards,
On Wed, 27 Jul 2022 at 14:46, shamik chakrabarti
wrote:
> Dear Prof. Gavin,
> . . . . . . Thank you for your informative response Sir. It is very
> helpf
8:50, shamik chakrabarti
wrote:
> Thank you so much Prof. Tran, I got it.
>
> With regards,
>
> On Tue, Jun 21, 2022, 18:41 wrote:
>
>> Yes, this should be the most simple procedure to follow: first optimize
>> the geometry with PBE and then use HSE06 with TEMP.
>>
Dear Wien2k users,
I want to change the user name & password of
w2web gui. Please suggest how to do it?
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, I
The problem is solved. Thank you
On Thu, 14 Jul 2022 at 13:43, shamik chakrabarti
wrote:
> Dear Wien2k users,
>
> I want to change the user name & password of
> w2web gui. Please suggest how to do it?
>
> with regards,
>
> --
> Dr. Shami
configuration using GGA+U
while obtain low spin configuration using TB-mbj. Any comment on that?
Looking forward to your reply in this regard.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
On Sat, 30 Jul 2022 at 23:09, shamik chakrabarti
wrote:
> Dear Wien2k users,
>
> TB-mbj is used for simulating more accurate band
> gap in comparison to that obtained in GGA+U approach. I think as the DOS is
> more accurate, magnetic moment per atom should
configuration using GGA+U
while obtain low spin configuration using TB-mbj. Any comment on that?
Looking forward to your reply in this regard.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
ards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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SE
ional by estimating
> properly the band structure of the hexagonal cell of graphene and only
> after switch to the monoclinic cell to estimate the voltage.
>
> Best regards
>
> Xavier
> On 30/12/2022 15:51, shamik chakrabarti wrote:
>
> Dear Prof. Blaha,
>
>
Specially if I want LiC6 unit cell?...
On Fri, Dec 30, 2022, 18:47 shamik chakrabarti
wrote:
> Dear Prof. Blaha,
> . . . . . . Thank you for your reply Sir. I have a very dumb
> question. Whether the voltage simulated by this attached structure will
> prov
paper: https://www.nature.com/articles/npjcompumats20162.
>
>
> Best regards
>
> Xavier
>
>
>
>
> On 30/12/2022 17:44, shamik chakrabarti wrote:
>
> Dear Prof. Xavier,
>
>I have used HSE06 to simulate both C6 (graphene) & LiC6
> w
nd structure.
with kind regards,
On Fri, 30 Dec 2022 at 19:08, shamik chakrabarti
wrote:
> Specially if I want LiC6 unit cell?...
>
> On Fri, Dec 30, 2022, 18:47 shamik chakrabarti
> wrote:
>
>> Dear Prof. Blaha,
>> . . . . . . Thank you for your reply Sir.
:
> This is not the smallest unit cell of graphene but a 3 times larger
> monoclinic cell.
>
> Start with graphite, remove the atoms at the second z=0.75 layer and
> eventually add some vacuum along z.
>
>
> Am 29.12.2022 um 18:34 schrieb shamik chakrabarti:
> > The structu
her, the past posts at the following two links might be of interest:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21356.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18482.html
>
> Kind Regards,
> Gavin
> WIEN2k user
>
> On 12/30/2022 7:51
ing from you.
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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The structure of monolayer Graphenbe as I have used is attached for your
reference.
On Thu, 29 Dec 2022 at 18:32, shamik chakrabarti
wrote:
> Dear Wien2k users,
>
> I have simulated a structure of Graphene monolayer
> with primitive cell. I am getting D
../SRC_lib
current:DPARALLEL:'-DParallel'
current:R_LIBS:/usr/lib/x86_64-linux-gnu/libopenblas.a
/usr/lib/x86_64-linux-gnu/liblapack.a -lpthread
Any response is eagerly awaited.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-80
Dear Wien2k users,
Problem is solved. Thank you :)
On Mon, 19 Dec 2022 at 16:08, shamik chakrabarti
wrote:
> Dear Wien2k users,
> Sorry for the typo: It should be wien2k 21.1
> in Ubantu 20.04
>
> On Mon, 19 De
Dear Wien2k users,
Sorry for the typo: It should be wien2k 21.1
in Ubantu 20.04
On Mon, 19 Dec 2022 at 16:07, shamik chakrabarti
wrote:
> Dear Wien2k users,
>
> I have tried to install wien2k 20.04 in Ubantu
> (latest version). I ha
to /usr/local/Wien2k/SRC_BerryPI/BerryPI
and DEFAULT_PYTHON_PATH to /usr/bin/python2.7
/tmp/sh.XXMeAYUy: Not a directory.
root@iitp-OptiPlex-5050:/usr/local/Wien2k#
Please suggest.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Pat
I may solve the problem by setting the iqtlsave parameter to zero in
case.in2. But upto 8th structure I have obtained converged SCF by setting
the iqtlsave to one. Is it proper to set it zero from the 9th structure
onwards?
On Fri, 18 Nov 2022 at 11:32, shamik chakrabarti
wrote:
> Dear Wie
ng forward to hearing from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
Si_Li_abcG_initial.struct
Description: Binary data
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while the actual
calculation get stopped. Please suggest if any other information is
required to solve the problem.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
: *** [Makefile:183: complex] Error 2
"compile.msg" 393L, 37610C
Please suggest.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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removing the C-2s LO (second line for l=0 for all C atoms).
>
>
> Am 18.11.2022 um 08:22 schrieb shamik chakrabarti:
>
> I may solve the problem by setting the iqtlsave parameter to zero in
> case.in2. But upto 8th structure I have obtained converged SCF by setting
> the iqtl
to hearing from you.
with regards
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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points and
consequently init_lapw starting from x keyzen before running the SCF with
-NI.
Looking forward to your reply.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
are the lattice parameters/lattice type and produce an
> equivalent mesh (if a,b,c are "similar" in both cases, use again a 4x4x4
> mesh; if a is 2 times larger, use a 2x4x4 mesh; ...)
>
>
>
> Am 08.11.2022 um 18:03 schrieb shamik chakrabarti:
> > Dear Wien2k users
n.org/doi/10.1063/1.4722993
>
> More papers can be found with google (https://www.google.com) with
> keywords like "hybrid functionals" and "fraction of Hartree-Fock".
>
> On 31.01.2023 10:29, shamik chakrabarti wrote:
> > Dear Wien2k users,
> >
&g
used Emax to 3 Ry durig x lapw1 (during running
XSPEC)
Looking forward to your comments/suggestions if any.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, I
from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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The problem is solved.
On Sat, 18 Mar 2023 at 14:45, shamik chakrabarti
wrote:
> Dear Wien2k users,
>
>For certain compounds, when I simulate DOS, it is
> appearing in w2web properly, *however when I am collecting data in .txt
> format to plot it in
m 09.03.2023 um 12:03 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> > I have simulated XANES of compounds by using both HF
> > (alpha=0.05) & TB-mBJ. The difference between two come in the following
> way;
> >
> > (1) XSPEC using HF rem
a converged
solution?
Looking forward to listen from you,
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Dear Wien2k users,
I may have solve the problem by creating klist_band
using Xcrysden. It is running now.
-- Forwarded message -
From: shamik chakrabarti
Date: Fri, 17 Feb 2023 at 14:01
Subject: Confusion regarding band structure calculation with hf
, 17 Feb 2023 at 16:31, shamik chakrabarti
wrote:
>
> Dear Wien2k users,
>
>I may have solve the problem by creating klist_band
> using Xcrysden. It is running now.
> -- Forwarded message -----
> From: shamik chakrabarti
> Date: Fri, 17 Feb
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