; 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
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.
>>
/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
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
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
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,
&
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
___
Wien mailing
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
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
#x27;
make: *** [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
___
Wi
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
ing DEFAULT_BIN_PATH 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 Institu
T) -L../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
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
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
ards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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SEARCH
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
his 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
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
> provide the sam
cture.
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. I ha
functional 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,
>
>
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
r, 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
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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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
y is do I need to use
-hf switch during any of the sequence?
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
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Ok, thank you Sir.
On Mon, 6 Feb 2023 at 01:01, Peter Blaha wrote:
> Please read the UG, the section about hybrid DFT.
>
> You need a special procedure and commands for bandstructure with
> hybrid-DFT.
>
>
> Am 05.02.2023 um 18:29 schrieb shamik chakrabarti:
Dear Wien2k users,
After getting a solution using HSE06, during the band structure
plotting when we use case.klist band, should we use
run_ bandplothf_lapw -up/dn -redklist?
Looking forward to listening from you.
With regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of
which seems to
be very less (although we do not have experimental data yet). My query is
should I run mBJ as a perturbation after getting the convergence with hf
with alpha =0.05?
with regards, .
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Or is it like below;
(1) GGA & then HF with alpha =0.05 for energy &
voltage
(2) GGA and then mBJ for electronic band gap
Looking forward to listen from you.
with regards,
On Fri, 10 Feb 2023 at 15:12, shamik chakrabarti
wrote:
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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-redklist"
After the completion of lapw1 -up it shows a message
STOP LAPW1 END
9317.685u 647.921s 44:16.16 375.1% 0+0k 96+2981624io 15pf+0w
STOP OPEN FAILED
0.008u 0.008s 0:00.11 0.0% 0+0k 2704+8io 14pf+0w
Am I doing something wrong?
Looking forward to listen from you.
with regards,
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
To: A
, 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
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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the input & output files here with 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
critical_points_ang
Description: Binary
of case.outputaim
>
>
> Am 04.03.2023 um 08:40 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> > I want to calculate Bader charge for Li
> > in Li2S. In order to do so I have created case.inaim and rum x aim -up.
> > After that I have
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
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
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 ori
effect of doping.
However, during band structure plot I am obtained Dirac cone at high
symmetry point Gamma & not at K point in which a hexagonal lattice
structure exhibits Dirac points.
Please comment on this. Looking forward to listening from you.
with regards, .
--
Dr. Shamik Chakrab
It seems like shifting of origin in 2 C atoms hexagonal cell to 6 C atoms
monoclinik cell. Please correct me if I am wrong.
On Mon, Mar 27, 2023, 22:50 shamik chakrabarti
wrote:
> Dear Wien2k users,
>
> I am asking a basic question, which I am not
> able t
have run
clean_lapw & then start with the attached -hf flag. My query is whether
clean_lapw ensures that I do not have any error for continuing with -hf or
I may need to start a fresh calculation in a fresh directory?
Looking forward to hearing from you.
with regards,
--
Dr. Shamik Chakrab
tinuing with -hf or I may need to start a fresh calculation in a
> >> fresh directory?
> >>
> >> Looking forward to hearing from you.
> >>
> >> with regards,
> >>
> >> -- Dr. Shamik Chakrabarti
> >> Research Fellow
> >
g the same (~0.6 muB) for both the cases. I am
attaching the optimized struct file herewith this mail.
Looking forward to your response in this regards.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, In
???
>
> In databases you can do everything ....
>
> Am 07.06.2023 um 11:08 schrieb shamik chakrabarti:
>
> Dear Wien2k users,
>
> I have tried to optimize the crystal structure of
> Alpha-N2 by using data from "
> https://materialsproject.org/materials/
I think I need to simulate the energy of diatomic nitrogen..but how to do
it?
On Wed, 7 Jun 2023 at 16:17, shamik chakrabarti
wrote:
> Dear Prof. Blaha,
>
> I want to simulate the formation energy of C5N (nitrogen
> doped monolayer graphene) with respect to the phas
2 N atoms at +/-z, such that
> their distance is about the experimental distance.
>
> Use identical RMT and RKMAX values when you simulate N2, C5N and
> graphite.
>
>
>
> Am 6/7/23 um 13:24 schrieb shamik chakrabarti:
> > I think I need to simulate the energy of
Thank you Sir
On Wed, 7 Jun 2023, 21:00 Peter Blaha, wrote:
> Looks ok.
>
>
> Am 07.06.2023 um 14:41 schrieb shamik chakrabarti:
>
> Dear Prof. Blaha,
>
> I am sending a cif file of diatomic N2 herewith
> this email. Kindly suggest to me if it
I have another question, should we use only 1 or 2 k-points?
On Wed, 7 Jun 2023 at 21:01, shamik chakrabarti
wrote:
> Thank you Sir
>
> On Wed, 7 Jun 2023, 21:00 Peter Blaha, wrote:
>
>> Looks ok.
>>
>>
>> Am 07.06.2023 um 14:41 schrieb shamik
t is giving reasonable
value. Hence, for formation energy calculation we may need to use GGA while
for lithiation voltage we should go for HSE06?
Any response is eagerly awaited.
with regards,
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Techn
I think I do not need Graphite at all. The formation energy of C5N should
be simulated by the following equation:
C6 + (1/2) N2 = C5N1 + (1/6) C6 where C6 is graphene monolayer.
Please correct me if I am wrong.
with regards,
On Wed, 7 Jun 2023 at 22:48, shamik chakrabarti
wrote:
> Dear Wie
604a5c80f4 in ???
#12 0x in ???
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
> stop error
Looking for your suggestions.
with regards,
-
XC = XC_GGA_X_B86_R EC_LDA VC_LDA
On Mon, 26 Jun 2023 at 22:00, Peter Blaha wrote:
> Why do you have case.vrespup/dn/sum ??
>
> Do you have a case.inm_vresp file ? This is not recommended anymore.
>
> What is your XC in case.in0 ?
>
>
> Am 26.06.2023 um 18:04 sc
the above mentioned error. Please
suggest me the needful. .
with regards,
On Mon, 26 Jun 2023 at 22:29, shamik chakrabarti
wrote:
> XC = XC_GGA_X_B86_R EC_LDA VC_LDA
>
> On Mon, 26 Jun 2023 at 22:00, Peter Blaha
> wrote:
>
>> Why do you have case.vrespup/dn/sum ??
>>
7.06.2023 07:08, shamik chakrabarti wrote:
> > Dear Prof. Blaha,
> >
> > I have used XC as XC_GGA_X_B86_R EC_LDA VC_LDA in case.in0. When I am
> > running from w2web by keeping the switch nlvdw on, its running while
> > when I tried to run from terminal by using the
Interaction.
Looking forward to your response.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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http
oth SCAN and HSE06 are not supposed to describe properly
> van der Waals interactions. You can probably find a certain number of
> DFT papers on chalcogenides providing more detailed answers.
>
>
> On 29.07.2023 10:31, shamik chakrabarti wrote:
> > Dear Wien2k users,
> >
s.
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 c lattice parameter more
> > accurately than achieved with rev-vdW-DF2.
> >
> > Looking forward to your comments & suggestions.
> >
> > with regards,
> >
> > --
> >
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Depa
Dear Wien2k users,
I have run a HSE06 calculation with 8 k points. Now I
want to run the same calculation by using 12 k points . Should I need to
run clean_lapw before increasing the number of k points?
Looking forward to hearing from you.
with regards,
--
Dr. Shamik
iterations.
>
> On 08.08.2023 18:22, shamik chakrabarti wrote:
> > Dear Wien2k users,
> >
> > I have run a HSE06 calculation with 8 k points.
> > Now I want to run the same calculation by using 12 k points . Should I
> > need to run clean_lapw befo
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
s: 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
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
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 chakrab
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
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 runni
00; SHOULD BE: 448.0
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-
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
>
is wrong or I am doing
something wrong?
Looking forward to hearing from you eagerly.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
alphaS_opt_initial.struct
Description: Bi
beware that, the S6
> “molecules” in the crystal are maintained together by van der Waals
> interactions that are not accounted for in DFT. You have to add, e.g.,
> Grimme’s D2/D3 vdW corrections in your calculations.
>
> Best regards
> Pascal
>
>
> Le 29 nov. 2023
> lapw1 -c (02:25:39) 737.008u 71.143s 5:39.69 237.9% 0+0k
1064+165016io 8pf+0w
> lapw0 (02:24:23) 176.006u 3.565s 1:16.19 235.6% 0+0k 4264+103984io
22pf+0w
In error file it is written as "Error in LAPW1"
Looking forward to your response in this regard.
with regards,
on
> Lyudmila Dobysheva via Wien [wien@zeus.theochem.tuwien.ac.at]
> Gesendet: Samstag, 16. Dezember 2023 12:02
> An: wien@zeus.theochem.tuwien.ac.at
> Cc: Lyudmila Dobysheva
> Betreff: Re: [Wien] lapw1.def failed
>
> 16.12.2023 10:37, shamik chakrabarti wrote:
> > At the 7t
493c919a082 in __libc_start_main
at ../csu/libc-start.c:308
#12 0x55a20ffac0dd in ???
#13 0x in ???
> stop error
Any response in this regard is highly appreciated.
with regards,.
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology P
OK, Dr. Tran, thank you
On Thu, 8 Feb 2024, 15:27 , wrote:
> The file vectorhfdn_old is probably corrupted. Delete it and restart the
> calculation.
>
> On 08.02.2024 05:19, shamik chakrabarti wrote:
> > Dear Wien2k users,
> >
> > I have started
response,
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Thank you Sir. I got it! I should put 4.98 for LiAB2.
On Mon, 11 Mar 2024 at 19:21, Peter Blaha wrote:
> Putting RKmax=5 is almost right. Actually you should even put it
> accurately to 2 digits after the comma.
>
> Am 11.03.2024 um 14:15 schrieb shamik chakrabarti:
> >
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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&hl=en
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Tue, Mar 19, 2024, 21:25 shamik chakrabarti
> wrote:
>
>> Dear Wien2k users,
>>
>>I have a b
2:21, shamik chakrabarti
wrote:
> Thank you Prof. Marks, yes the composition is same & also the k-points are
> same. For 10% uncertainty I would go and complete the calculation for
> structure 2.
>
> On Tue, 19 Mar 2024 at 22:07, Laurence Marks
> wrote:
>
>> Assuming t
Dear Wien2k users,
Is there any way to know the present oxidation state of an element
in a compound by using wien2k?
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
AJ&hl=en
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Thu, Mar 28, 2024, 03:15 shamik chakrabarti
> wrote:
>
>> Dear Wien2k users,
>>
>> Is there any way to
last two column exhibit? I want to know the oxidation
state of Al...how can I know it?
with regards,
On Thu, 28 Mar 2024 at 10:54, shamik chakrabarti
wrote:
> Dear Prof. Marks,
>
>Thank you so much. I will try it.
>
> with regards,
>
> On Thu, 28 Mar 2024 at 04:29, La
ody
> else has thought" Albert Szent-Györgyi
>
> On Fri, Mar 29, 2024, 20:22 shamik chakrabarti
> wrote:
>
>> Dear Prof. Marks,
>>
>> After executing your script I received the followings;
>>
>> BVSs are calculated for current lattice par
ody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Fri, Mar 29, 2024, 20:51 shamik chakrabarti
> wrote:
>
>> Sir,
>>I have given the followings;
>> a=`pwd`
>> file=${a##*/}
>> echo -2 1.D-5, 20 > Bon
versity
>> www.numis.northwestern.edu
>> https://scholar.google.com/citations?user=zmHhI9gJ&hl=en
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought" Albert Szent-Györgyi
>>
>> On Fri, Mar 29, 2024,
Thank you Sir, I have understood
On Fri, 29 Mar 2024 at 18:45, shamik chakrabarti
wrote:
> Ok Sir, thank you so much
>
> On Fri, 29 Mar 2024 at 18:37, Laurence Marks
> wrote:
>
>> With PBE lattice parameters are often about 1% too large, so the second
>> number is
BVS 0.87 0.92
Atom 4 equiv 1 Li BVS 0.87 0.93
Atom 5 equiv 1 O BVS 1.98 2.10
Atom 6 equiv 1 O BVS 1.99 2.10
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
internal coordinates)
alpha(3) .lt. 89.8; reset to 90.1
0.003u 0.000s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
I have tried to change the origin by changing the coordinates.
However, the changed structure exhibit Rmt overlap
Any comment would be highly appreciated.
with regards,
--
Dr. Shamik
able to
delete.
My query is where are those extra files are stored? Whether there is some
directory called as _scratch but then I am not able to find it either?
Any response is eagerly awaited.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of
ed.
>
>
> Am 26.04.2024 um 13:30 schrieb shamik chakrabarti:
>
> Dear Wien2k users,
>
> After running calculations I am saving the data in
> external hdd while deleting the same from linux. However, at each time,
> after deleting data, I have found that so
. Only
> you can know what you did there.
>
> PS: echo $SCRATCH will tell you, what you specified.
>
>
>
>
>
> Am 26.04.2024 um 13:30 schrieb shamik
> chakrabarti:
>
>
>
>
>
>
> Dear Wien2k users,
>
>
>
>
>
nitoring-log-files#2-log-files-locations
>
> Kind Regards,
> Gavin
> WIEN2k user
>
> On 4/26/2024 10:52 PM, shamik chakrabarti wrote:
>
> In that case, after deleting the case directory, the space in hd of Linux
> should be recovered. But the space is decreasing every time, I r
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