k, we should need
to run structural optimization from scratch, is it so?
with regards,
On Tue, 21 May 2024 at 19:05, shamik chakrabarti
wrote:
> Dear Wien2k users,
>
> I have started a simulation on metal doped
> LiMO2. Pristine LiMO2 was completed smooth
onse 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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> could determine what the program is correctly using compared to the eval
> value you set.
>
> [1] http://wien2k.at/reg_user/textbooks/usersguide.pdf
>
> Hopefully that helps and kind regards,
> Gavin
> WIEN2k user
>
> On 5/9/2024 8:20 AM, shamik chakrabarti wrote:
>
-- Forwarded message -
From: shamik chakrabarti
Date: Thu, 9 May 2024 at 19:50
Subject: Re: unit of eval in case.in2
To: A Mailing list for WIEN2k users
Is it that we have to use either 0 or 0.0018 for room temperature
broadening?
On Thu, 9 May 2024, 17:40 shamik chakrabarti
Is it that we have to use either 0 or 0.0018 for room temperature
broadening?
On Thu, 9 May 2024, 17:40 shamik chakrabarti,
wrote:
> sorry the query should be eval to 0.00 or 0.0018?
>
> On Thu, 9 May 2024 at 17:39, shamik chakrabarti
> wrote:
>
>> Dear Wien2k users,
&g
sorry the query should be eval to 0.00 or 0.0018?
On Thu, 9 May 2024 at 17:39, shamik chakrabarti
wrote:
> Dear Wien2k users,
>
> I have a query. What is the unit of eval in case.in2. I
> want to change TETRA to TEMP in case.in2. Should I change the eval to 0.0
Dear Wien2k users,
I have a query. What is the unit of eval in case.in2. I
want to change TETRA to TEMP in case.in2. Should I change the eval to 0.018
or kept it to 0 ?
Looking forward to your response in this regard.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
.
> But finally, you should consider the AFM structure.
>
> Am 08.05.2024 um 18:54 schrieb shamik chakrabarti:
> > Dear Sir,
> >
> > I am sending a PRB paper in which magnetic orderings of LiNiO2
> > has been given. The link of the paper is DOI:
&g
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 Wed, May 8, 2024, 23:58 shamik chakrabarti
> wrote:
>
>> With Ni we are getting a metal (actu
(21:23:17) 65.388u 18.816s 0:19.62 429.1% 0+0k 0+31528io
> 0pf+0
On Wed, 8 May 2024 at 21:20, shamik chakrabarti
wrote:
> Dear Wien2k users,
>
> With replacing Ni by Mn I can achieve convergence
> by using an unoptimized struct file &a
May 2024 at 17:25, shamik chakrabarti
wrote:
> For creating the magnetic order i have modified case.inst as follows;
>
> Ni
> Ar 3
> 3, 2,2.0 N
> 3, 2,2.0 N
> 3,-3,3.0 N
> 3,-3,1.0 N
> 4,-1,1.0 N
> 4,-1,1.0 N
> Ni
> Ar 3
> 3, 2,2.0 N
> 3, 2,2.0 N
4,-1,1.0 N
On Wed, 8 May 2024 at 17:22, shamik chakrabarti
wrote:
> Dear Wien2k users & Prof. Marks,
>
>Following your advice, I have set up the magnetic order by creating FM
> ordering in the intralplane Ni atoms while AFM ordering between interplane
> Ni atoms. I have
d.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
LNO_AFM_opt.struct
Description: Binary data
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I have used rev-vdW-DF2 as nlvdw Exc
On Tue, 7 May 2024 at 17:57, shamik chakrabarti
wrote:
> Dear Wien2k users,
>
> I am trying to simulate LiNiO2. I have achieved
> volume optimization & c/a optimization so far, however not able to achieve
> the coo
ten from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
LiNiO2_minf.struct
Description: Binary data
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details.
>
> Since all these programs use fftw, I'd expect that your fftw settings
> are not correct or the library has been compiled with ifort, ...
>
>
> Am 04.05.2024 um 20:31 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> > While instal
: -L/home/shamik/libxc-6.2.2/lib -lxcf03 -lxc
Please suggest.
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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: -L/home/shamik/libxc-6.2.2/lib -lxcf03 -lxc
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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Also, it is found that *tracker 3 contains all the 12 GB space, *should I
remove this folder or the files inside it?
On Mon, 29 Apr 2024 at 23:40, shamik chakrabarti
wrote:
> Dear Prof. Gavin,
>
> After invoking all the commands you have listed I have come to know
> that *.c
>
> username@computername:~$ ls /home/username/wiendata/
>
> I check the space of /home again:
>
> username@computername:~$ du -csh --block-size=M /home
> 2445M/home
> 2445Mtotal
>
> I see that the used /home space dropped 179 MB (= 2624M - 2445M). The 1
> MB could
bohedral setting
>
> O x=0.24098400 y=0.24098400 z=0.24098400 in rhombohedral setting
>
> [1]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05554.html
>
> [2] https://www.cryst.ehu.es/cryst/setstru.html
>
>
> On 4/28/2024 8:00 AM, shamik chakrabart
, 28 Apr 2024 at 20:06, delamora wrote:
>
> Use the command;
> hex2rhomb
> hexagonal to rhombohedral
> ----------
> *De:* Wien en nombre de shamik
> chakrabarti
> *Enviado:* domingo, 28 de abril de 2024 08:00 a. m.
> *Para:* A Mailing list for
It is asking for specifying hx,hy,hzwhat are these?
On Sun, 28 Apr 2024 at 20:06, delamora wrote:
> Use the command;
> hex2rhomb
> hexagonal to rhombohedral
> --
> *De:* Wien en nombre de shamik
> chakrabarti
> *Enviado:* domingo, 28 de abr
bout
" positions must be specified in rhombohedral coordinates!"
Please guide.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
LiNiO2_opt.struct
Descriptio
Sir, also it is showing 139 Mb however my device space get decreased by
almost 15 GB
On Sat, 27 Apr 2024 at 22:51, shamik chakrabarti
wrote:
> total 139M
> 4.0K drwxr-x--- 28 shamik shamik 4.0K Apr 26 23:48 .
> 4.0K drwxr-xr-x 3 root root 4.0K Jun 25 2023 ..
> 32K -rw-
lsh
>
>
> Am 27.04.2024 um 17:57 schrieb shamik chakrabarti:
>
> Dear Prof. Gavin,
>
> Yes, wien2k is installed under the /home directory. I have
> also checked /var. there are log files as mentioned in your reference [1].
> In this regard, which files shoul
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
. Only
> you can know what you did there.
>
> PS: echo $SCRATCH will tell you, what you specified.
>
>
>
>
>
> Am 26.04.2024 um 13:30 schrieb shamik
> chakrabarti:
>
>
>
>
>
>
> Dear Wien2k users,
>
>
>
>
>
ed.
>
>
> Am 26.04.2024 um 13:30 schrieb shamik chakrabarti:
>
> Dear Wien2k users,
>
> After running calculations I am saving the data in
> external hdd while deleting the same from linux. However, at each time,
> after deleting data, I have found that so
not able to
delete.
My query is where are those extra files are stored? Whether there is some
directory called as _scratch but then I am not able to find it either?
Any response is eagerly awaited.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute
to internal coordinates)
alpha(3) .lt. 89.8; reset to 90.1
0.003u 0.000s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
I have tried to change the origin by changing the coordinates.
However, the changed structure exhibit Rmt overlap
Any comment would be highly appreciated.
with regards,
--
Dr. Shamik
BVS 0.87 0.92
Atom 4 equiv 1 Li BVS 0.87 0.93
Atom 5 equiv 1 O BVS 1.98 2.10
Atom 6 equiv 1 O BVS 1.99 2.10
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
Thank you Sir, I have understood
On Fri, 29 Mar 2024 at 18:45, shamik chakrabarti
wrote:
> Ok Sir, thank you so much
>
> On Fri, 29 Mar 2024 at 18:37, Laurence Marks
> wrote:
>
>> With PBE lattice parameters are often about 1% too large, so the second
>> numbe
ersity
>> www.numis.northwestern.edu
>> https://scholar.google.com/citations?user=zmHhI9gJ=en
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought" Albert Szent-Györgyi
>>
>> On Fri, Mar 29, 2024, 21:01 sh
s seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Fri, Mar 29, 2024, 20:51 shamik chakrabarti
> wrote:
>
>> Sir,
>>I have given the followings;
>> a=`pwd`
>> file=${a##*/}
>> echo -2 1.D-5, 20 > Bond_in.tmp
>
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 parameters
>> Atom
are 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
ot;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 know the present oxidation
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
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:
>
>> Assumi
AAJ=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 basic
erly.
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:
> >
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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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
a082 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 Patna
Bihta
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
> 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,
ever, 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
rong 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: Binary
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
>
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,
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
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
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
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
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
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
mber of 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 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
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
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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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,
> >
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
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
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 ??
>>
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
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,
--
Dr. Sha
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
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 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
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
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
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
???
>
> 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/mp-1
(~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, India
N_19
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 Chakrabarti
> >> Research Fellow
> >
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
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
the 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
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
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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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
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
se.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 run e
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
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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Wien
, 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
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
-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,
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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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:
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
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
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:
uery 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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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
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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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
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