literature:
>
> https://aip.scitation.org/doi/abs/10.1063/1.4948434
>
>
> --
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Wednesday, June 3, 2020 8:06 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* [Wien] Struc
case.dmatup to
case.dmatdn and run runsp_lapw.& it is converging now.
with regards,
On Thu, 4 Jun 2020 at 23:14, shamik chakrabarti
wrote:
> Dear Prof. Blaha,
>
> I am trying to reproduce the results from the
> attached paper.
>
> with regards,
>
&
ong results.
> One important point is how the lattice constants a and c were varied. In a
> meaningful way?
>
>
> --
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Wednesday, June 3, 2020 8:40 PM
> *To:* A Mailing list for WIEN2
w
> mixer -orb (20:52:43) 0.0u 0.0s 0:00.12 108.3% 0+0k 0+1408io 0pf+0w
:ENERGY convergence: 0 0.0001 0
:CHARGE convergence: 0 0. 0
Looking forward to listen from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
ion" ???
>
> If you continue in the previous directory, do you realize that there is
> a case_initial.struct which, if present, is taken a "base struct file".
>
> Am 12.06.2020 um 04:12 schrieb shamik chakrabarti:
> > Dear wien2k users,
> >
> >
;
> where a, b, c are the initial lattice parameters. From that equation I
> have found the value of x & then finally multiply x with each lattice
> parameters to get new lattice parameters as a* = ax, b*=bx & c*=cx & then
> put
>
>
>
>
>
> --
l lattice parameters. From that equation I
> have found the value of x & then finally multiply x with each lattice
> parameters to get new lattice parameters as a* = ax, b*=bx & c*=cx & then
> put
>
>
> -- Původní e-mail --
>
> Od: shamik chakraba
c/a.
> Or, if you did it manually you could somehow interchange
> a and b lattice parameters when recalculating them. Is this
> possible?
> HTH
> Tomas
>
> -- Původní e-mail --
>
> Od: shamik chakrabarti
>
> Komu: A Mailing list for WIEN2k users
>
&
^3 ; Why is this discrepancy? Is it that the conventional cell volume
about 1.9183 times the unit cell volume & not as I have assumed. I am
sending the fully optimized struct (according to my calculation) file for
your consideration.
with regards,
On Fri, 12 Jun 2020 at 20:46, shamik chakrab
> ca-test_coa2.00.struct
>
> 11.190551 11.622329 16.489838 90.00
> --
> cp ca-test_coa2.00.struct ca-test.struct
> x lapw0
> grep :VOL *scf0
>
> The volume is still the same.
>
>
>
>
> Am 12.06
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
>
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
LiNiNb
m/wien@zeus.theochem.tuwien.ac.at/msg09397.html
> [11]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17074.html
> [12]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17347.html
>
> On 6/12/2020 11:14 PM, shamik chakrabarti wrot
the lattice parameters
as input for c/a optimization with *constant volume* & b/a, the printed
unit cell volume is coming as 312.8004 Ang^3.
Where I am doing wrong?
Thanks in advance.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Techno
list only.
with regards,
On Thu, 4 Jun 2020 at 11:15, shamik chakrabarti
wrote:
> Dear Xavier Sir,
>
> Thank you so much for your suggestions. I will
> strictly follow it.
>
> with kind regards,
>
> On Thu, 4 Jun 2020 at 03:39, Xavier Rocquefelte
Dear Xavier Sir,
I have a request. Could you please send me the struct
file in case.struct format as an attached file to this mail.
with kind regards,
On Thu, 4 Jun 2020 at 11:43, shamik chakrabarti
wrote:
> Dear Xavier Sir,
>
>Please
500
> -1 0 0 0.2500
> 0 0 1 0.7500
> 15
> 0 1 0 0.7500
> 1 0 0 0.7500
> 0 0 1 0.2500
> 16
>
>
>
>
>
> Le 03/06/2020 à 21:38, Tran, Fabien a écrit :
>
> Using a RKmax above 7 should not lead to completely wrong results.
> One important p
have no more warnings.
>
> Best regards,
>
> Xavier
>
> _______
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARC
0
> 12
> 1 0 0 0.5000
> 0-1 0 0.
> 0 0 1 0.5000
> 13
> -1 0 0 0.
> 0 1 0 0.
> 0 0 1 0.
> 14
> 0-1 0 0.7500
> -1 0 0 0.2500
> 0 0 1 0.7500
> 15
> 0 1 0 0.7500
&g
Xavier
> Le 04/06/2020 à 11:11, shamik chakrabarti a écrit :
>
> Dear Xavier Sir,
>
> With the modified cif file & origin choice one, I get
> the structure as attached herewith this mail. Kindly let me know if it is
> the structure you are asking for. I am
was not totally supported by cif2struct.
>
> Regards
>
> Xavier
> ___
> Wien mailing list
> Wien@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/in
nsistent with cell parameters" & I not
able to move further.
Any response will be appreciated.
Thanks in advance,
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
Na
]
> [unique axis c] [cell choice 1]" setting. The sgroup program uses coded
> names according to the International Tables 1992 [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08153.html
> ]. I believe "14 [P 21/c] [unique axis c] [cell choice 1]" may
file case.tmpM
(3) x pairhess
(4) min_lapw
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
___
Wien mailing
for the atoms (for all the coordinates x, y, z)
> > which I want to remain fixed in case.inM
> > (2) remove file case.tmpM
> > (3) x pairhess
> > (4) min_lapw
> >
> > Looking forward to your reply in this regard.
> >
> > with regards,
> > --
&g
at>> wrote:
>> >
>> > Basically the steps are correct.
>> >
>> > Only for step (4): if min_lapw works well for your case, you may
>> > continue. However, remember that the recommended way to optimize
>> > positions is now:
&g
l change the scheme to MSEC1
after a few iterations to reach the final convergence.
with regards,
On Sat, 20 Mar 2021 at 23:29, shamik chakrabarti
wrote:
> Dear Prof. Blaha,
>
> I was trying to simulate the voltage for the reaction
> LiCrTiO4 to Li2CrTiO4. I did GG
herewith this mail.
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
LCrT_88_opt_B3LYP.struct
Description: Binary data
al quantities (optical or photoemission spectra for example) to
> anything that is available on the experimental side.
>
> Best regards,
>
> Karel
>
>
>
>
> --- x ---
> dr. Karel Vyborny
> Fyzikalni ustav AV CR, v.v.i.
> Cukrovarnicka 10
> Praha 6, CZ-16253
>
is reliable in this case?
*However, the simulated voltage as calculated from the total energy of the
system has been matched with the experiment very well. *
Looking forward to hearing from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology
n Sun, 7 Feb 2021 at 12:09, shamik chakrabarti
wrote:
> Dear Prof. Blaha & Gavin,
>
> I have checked the final energy obtained
> (during force minimization) & the energy obtained after an SCF by taking
> the optimized structure & it is foun
ot;scratch" ???
> > In DFT+U you might have ended up in a different state when starting
> > with dstart densities without *dmat* files.
> >
> > Compare your total energies of best optimization and the final SCF.
> > Which one is lower ?
> >
> > Am 0
ards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SE
Dear Wien2k users,
I guess the answer may be that* ni and nj are
the occupancies of the d-electrons, however not the number of d-electron
itself*. *ni and nj are not zero for Ti+4 state in TiO2*. Is it so?
with regards,
On Fri, 19 Feb 2021 at 20:02, shamik chakrabarti
Dear Wien2k users,
I want to run a volume optimization for LiFePO4. However,
at the first iteration it shows a Ghost Band error. I have attached the
struct file (both initial & -2% decreased volume struct) herewith this mail.
Thanks in advance.
with regards,
--
Dr. Sh
eochem.tuwien.ac.at/msg20276.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18031.html
>
> On 9/18/2021 4:37 AM, shamik chakrabarti wrote:
>
> Dear Wien2k users,
>
> I want to run a volume optimization for LiFePO4. However,
> at the fi
symmetric points corresponding to simple cubic symmetry
while not getting the special points corresponding to FCC symmetry.
In this regard, while the plotted band structure is correct or wrong? If
its wrong what is the remedy.
Thanks in advance.
with regards,
--
Dr. Shamik Chakrabarti
Research
while the plotted band structure is correct or wrong? If
> > its wrong what is the remedy.
> >
> > Thanks in advance.
> >
> > with regards,
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> &
lways use the previous saved files.
>>
>> mkdir new
>> cd new
>> cp ../relaxed_4k-points.* .
>> restore relaxed_4k-points
>>
>> x kgenwith better k-mesh
>>
>> runsp_lapw ...
>>
>>
>> Weitergeleitete Nachricht ---
al
> energy/unit cell
> Datum: Mon, 9 Aug 2021 17:58:13 +0530
> Von:shamik chakrabarti
> An: pbl...@theochem.tuwien.ac.at
>
>
>
> Dear Prof. Blaha,
>As has been discussed in the wien2k
> mailing list I am following your advic
this mail for your consideration.
Any response will be eagerly awaited.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
LFP_pnma_FM_opt2.struct
Description: Binary data
ards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SE
0+0k 3304+1071168io 13pf+0werror: command /usr/local/Wien2k/lapw1c
uplapw1.def failed*
*> stop error--*
Thanks in advance.
with regards,
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
LCrT_GGA_opt_CrAFM_vol___
ited.
Thanks & Regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at
-
> Professor 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,
Dear Wien2k users,
I have started to simulate the total energy of a
structure (file attached) & obtain an error at the 2nd cycle as below;
Error in LAPW2
'LAPW2' - semicore band-ranges too large, ghostbands ?
Any response is eagerly awaited.
with regards
--
Dr. Sh
set up the case.inhf file for running HSE06? On page
136 of the user guide it is written that Lambda=0.165 bohr-1, the results
are very close to that for HSE06. But what is the proper format of the
input file to use HSE06?
Any response is eagerly awaited.
with regards,
--
Dr. Shamik Chakrab
> From: Wien on behalf of shamik
> chakrabarti
> Sent: Thursday, September 30, 2021 4:16 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Query about HSE06
>
> The error file shows the error "Error in LAPW2" . should I send case.inhf
>
> The steps are correct. The number of occupied bands is indicated in
> case.scf (:BAN).
> > nband is a parameter like RKmax that has to be tested for convergence.
> >
> >
> > From: Wien on behalf of
> shamik chakrabarti
> >
gt; From: Wien on behalf of shamik
> chakrabarti
> Sent: Thursday, September 30, 2021 4:04 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Query about HSE06
>
> Dear Sir,
>
> The SCF (with full Hybrid DFT) stops at the first cycle with
&
what is the proper format of the
> input file to use HSE06?
>
> Any response is eagerly awaited.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar
case.klist_ibz is showing 8 k points..
On Fri, 1 Oct 2021 at 09:13, shamik chakrabarti
wrote:
> Dear Sir,
>I have set the k points now as below,
>nx =2 ny=2 nz=2
>nx=1 ny=1 nz =1
>
> It shows case.ibz= 1 1 1 (*is that mean
21 IST 2021) with lapw0 (400/99 to go)
My query is whether 1 k point has been set? and also with 1 k point it is
still computationally expensive?
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
_
e_lapw" and "clean_lapw" before starting the
> calculation.
>
> ________
> From: Wien on behalf of shamik
> chakrabarti
> Sent: Friday, October 1, 2021 5:56 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Query ab
ert Szent-Györgyi
> ___
> Wien mailing list
> Wien@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/in
at all.
>
> If the convergence can be achieved properly with 0.2 and 0.01, then the
> results should be identical.
>
>
> From: Wien on behalf of shamik
> chakrabarti
> Sent: Wednesday, October 6, 2021 8:29 AM
> To: A Mailing list for WIEN2k users
Dear Prof. Tran,
Sorry to bother you again. What about changing PORT to
NEWT/NEW1 for force convergence?
with regards,
On Wed, 6 Oct 2021 at 12:57, shamik chakrabarti
wrote:
> Dear Prof. Tran,
>
> Thank you for your reply. It removes my
PORT should we go for NEWT/NEW1?
Any response will be eagerly awaited.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
Wien mailing list
lready in the first iteration,
> or in fact during initialization.
> I'd guess your 2nd atom lost all 3d electrons in the first cycle because
> of wrong P states.
>
> Am 26.09.2021 um 09:47 schrieb shamik chakrabarti:
> > Dear Prof. Blaha,
> > The
During init_lapw you have to
> reduce -ecut XXX untile the P core states do not leak out anymore.
>
> Am 25.09.2021 um 14:09 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> > I was trying to simulate the optimized structure of
> > LiFePO4
The material is a cubic spinel...
On Sat, Nov 27, 2021, 22:56 shamik chakrabarti
wrote:
> Is it 2x2x1
>
> On Sat, Nov 27, 2021, 21:45 shamik chakrabarti
> wrote:
>
>> Dear Dr. Tran,
>>
>>How to set the number of k points to 4 as there
't need to replot the DOS with more k-points. Your
> DOS with 1 k-point should be ok
> since your cell is large.
>
>
> From: Wien on behalf of shamik
> chakrabarti
> Sent: Saturday, November 27, 2021 4:22 PM
> To: A Mailing list for WIEN2k users
> S
ng and you should see how many electrons
> (integral of DOS, 3rd column) are up to EF.
>
> In addition, check out the :BAND ranges in scf2
> You should see a correspondence of those with the DOS (in Ry).
>
>There are 217 bands
Looking forward to your response.
with regards,
>
Is it 2x2x1
On Sat, Nov 27, 2021, 21:45 shamik chakrabarti
wrote:
> Dear Dr. Tran,
>
>How to set the number of k points to 4 as there are
> three variables nx, ny, nz?
>
> On Sat, 27 Nov 2021 at 21:34, Tran, Fabien
> wrote:
>
>>
er, we can get the DOS?
with regards,
On Sun, 28 Nov 2021 at 16:18, shamik chakrabarti
wrote:
> Thank you, Dr. Tran :)
>
> On Sun, 28 Nov 2021 at 16:07, Tran, Fabien
> wrote:
>
>> Just replace the old one (in $WIENROOT) by the new one. No need to
>> recompi
ny=2, nz=1 & for the reduced klist, again nx=2, ny=2,
nz=1
(4) Eventually run " run(sp) lapw -hf -redklist -i 1
Is it correct?
looking forward to your reply.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
hf_lapw
> script.
>
> For the DOS, you need to figure out if you really need a better k-mesh. If
> yes, then search for information about how to choose a proper one.
>
>
> ____
> From: Wien wien-boun...@zeus.theochem.tuwien.ac.at>> o
nz=1
> (4) Eventually run " run(sp) lapw -hf -redklist -i 1
> Is it correct?
>
> looking forward to your reply.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-
om: Wien on behalf of shamik
> chakrabarti
> Sent: Sunday, November 28, 2021 2:39 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Continuing confusion in dos...
>
> Dear Dr. Tran,
>
>I have another confusion. In userguide it is written that
> "
>
> > These are data without broadening and you should see how many
> electrons
> > (integral of DOS, 3rd column) are up to EF.
> >
> > In addition, check out the :BAND ranges in scf2
> > You should see a correspondence of those with the DOS (i
reduced (or no) broadening.
>
>
> From: Wien on behalf of shamik
> chakrabarti
> Sent: Saturday, November 27, 2021 7:54 AM
> To: A Mailing list for WIEN2k users
> Subject: [Wien] Confusion about DOS
>
> Dear Wien2k users,
>
>I have plott
ra -hf -up/dn
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
___
Wien mailing list
Wien@zeus.theochem.tuwien.
.
Is this crossing can be neglected or I should have to change some other
parameters like broadening etc.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
Material_HSE06_tot_DOS.pdf
Description: Adobe
olve the issue by fixing the energy parameters of Fe
without search (case.in1).& it is running smoothly.
Now, my query is whether this process would lead to the correct solution?
Looking forward to hearing from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physic
Dear Wien2k users,
Is it possible to compute the activation energy of
hopping of Li/Na in an electrode material by using wien2k?
Any response will be appreciated.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology
Dear Prof. Blaha,
Thank you so much Sir. I understand the process.
It will be very helpful!
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
t; else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu
>
> On Tue, Jul 20, 2021, 06:03 shamik chakrabarti
> wrote:
>
>> Dear Wien2k users,
>>
>> Is it possible to compute the activation energy of
>> hopping of Li/Na in
ded the movement along z is
> not too fast.
>
> It works quite well, once you have found the proper parameters driving
> the movement via some pseudoforces.
>
> Please checkout in SRC_mixer the corresponding doku.
>
> Am 20.07.2021 um 13:26 schrieb shamik chakrabarti:
> > D
s
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Györgyi
>> www.numis.northwestern.edu
>>
>> On Tue, Jul 20, 2021, 06:26 shamik chakrabarti
>> wrote:
>>
>>> Dear Pr
work.
> >
> > _
> > Professor Laurence Marks
> > "Research is to see what everybody else has seen, and to think what
> > nobody else has thought", Albert Szent-Györgyi
> > www.numis.northwestern.edu <http://www.numis.no
us.
Thanks in advance,
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@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.a
Györgyi
> www.numis.northwestern.edu
>
> On Mon, Jul 19, 2021, 03:23 shamik chakrabarti
> wrote:
>
>> Dear Wien2k users,
>>
>> I was running AFM calculation of a spinel compound by
>> flipping the spin in case.inst & by running spin p
s. You
> > > put one spin (Up) on octahedral sites, and the other (Dn) on
> > > tetrahedral. This won't work.
> > >
> > > _
> > > Professor Laurence Marks
> > >
king 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
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.
I don't know what
> you mean with: "grid to 0.01" ???
>
> Am 12.01.2022 um 08:51 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> >I have started a simulation of ABCO4 oxide
> > material with 64 atomic unit cell using HSE06.
lean_lapw to delete the possibly present case.vectorhf or
> case.vectorhf_from the old HSE
> calculation. They may perturb the convergemce.
>
>
> From: Wien on behalf of shamik
> chakrabarti
> Sent: Wednesday, January 12, 2022 9:52 AM
&
But with GGA+U the simulated voltage is not matching with experiment...
On Wed, 12 Jan 2022 at 14:00, Peter Blaha
wrote:
> If your present calculation "diverged", I'd restore the GGA+U calculation.
>
> Am 12.01.2022 um 09:19 schrieb shamik chakrabarti:
&
On Wed, 12 Jan 2022 at 14:02, shamik chakrabarti
wrote:
> But with GGA+U the simulated voltage is not matching with experiment...
>
> On Wed, 12 Jan 2022 at 14:00, Peter Blaha
> wrote:
>
>> If your present calculation "diverged", I'd restore the GGA+U calculatio
Dear Wien2k users & experts,
Is MBJ applicable for half-metal? For some systems,
I have obtained half-metallic states with the GGA+U approach & they convert
into metal after using MBJ.
Looking forward to your response in this regard.,
with regards,
--
Dr
required convergence?
with regards,
On Wed, 12 Jan 2022 at 14:37, shamik chakrabarti
wrote:
> Dear Prof. Tran,
> . . . . . . . . . I have started a fresh calculation in a new
> directory.
>
> Thanks for your advice.
>
> With regards,
>
> On Wed, Jan 12, 2022
required convergence?
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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0:02.34 163.6% 0+0k 960+864io 3pf+0w
Am I doing something wrong??
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
> WIEN2k user
>
> On 2/12/2022 6:35 AM, shamik chakrabarti wrote:
>
> Dear Wien2k users,
>
> I have started a simulation with GGA+U
> approach. However, during SCF, I have noticed, orb -up/orb - dn is not
> coming...the case.dayfile is given
1.42 A and Li-C distance is 1.84 A & both are feasible.
Any response is eagerly awaited.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
Li_G_184.cif
Description: Bin
ails as evident in the
following paper.:
DOI: 10.1039/C6RA00101G.
Looking forward to your further advice.
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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.
grep: No match.
> stop error
Please advice. I am attaching the struct file in this email.
On Mon, 4 Apr 2022 at 14:15, shamik chakrabarti
wrote:
> Dear Sir,
> The two layers are separated by 18 Angstrom & hence there
> would be no interaction between these layer
Dear Prof. Blaha,
I have recompiled wien2k & now it is running fine.
Thank you Sir.
with regards,
On Tue, 5 Apr 2022 at 15:19, shamik chakrabarti
wrote:
> Dear Prof. Blaha,
>
> Thank you for your response Sir. I have been able
>
is highly appreciated.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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gt; strategy (2).
>
> Best Regards
>
> Xavier
>
>
>
> On 11/02/2022 06:40, shamik chakrabarti wrote:
>
> Dear Wien2k users,
>
>I have studied the intercalation of A in BS2 to
> form ABS2. In this calculation, I have used Hubbard U for
simulated using GGA.
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
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1 AM Tran, Fabien
> wrote:
>
>> There are certainly works reporting calculations on similar systems and
>> for similar purpose as yours.
>> Just read a few of them to figure out which approach may be appropriate.
>>
>>
&g
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