. 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
SEARCH the MAILING-LIST
y as argument.
>
> Calculate a certain composition in both structures (always with force
> minimization) and compare E-tot.
>
> You can probably also check if a certain short range order is favorable
> or not.
>
> Am 18.01.2020 um 16:05 schrieb shamik chakrabarti:
> > Dear Wien2k
the wrong struct file created
during initialization. I am sending both the cif file and the modified
struct files herewith this mail for your reference.
We are getting this wrong struct file during "save structure".
Please convey us what we are supposed to do. Thanks in advance.
with regar
0.) and 2/3, respectively.
> [1] https://en.wikipedia.org/wiki/List_of_text_editors
> [2]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19486.html
>
> On 1/24/2020 4:54 AM, shamik chakrabarti wrote:
>
> Dear Wien2k users,
>
of energy 0.11786 ATOM=1 L=
2
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)
I am sending the struct file with this mail.
Looking forward to your reply eagerly.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department
else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Sun, Jan 26, 2020, 23:27 shamik chakrabarti
> wrote:
>
>> Dear Wien2k users,
>>
>> We have successfully comple
VASP...
On Mon, 27 Jan 2020 at 16:06, shamik chakrabarti
wrote:
> Again, in that case we are not getting accurate band gap. With GGA it is
> metallic while the reported value is 2.2 eV with VASPI have also tried
> mbj, however it gives 0.278 eV
>
> On Mon, 27 Jan 2020 at 16:01, Laur
du
>
> On Mon, Jan 27, 2020, 04:22 shamik chakrabarti
> wrote:
>
>> But in that case also we are getting ghostband error...with GGA it is
>> running fine, while with GGA+U with U=9 eV for 4d of Snthe ghostband
>> error appears with -1.56 ry for Sn-d in case.in1.
ng.
>
PBE is giving metallic dos while mbj is giving 0.278 eV gap
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
the compound SnS2 and now want to consider dealloying voltage.
Any response in this regard is appreciated. Thanks in advance.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
erly awaited.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
Sn_mp-84_symmetrized.cif
Description: Binary data
Sn_mp-117_symmetrized.cif
Description: Binary data
Sn OPT.docx
Description: MS-Word 2
/10.1063/1.4948636
>
>
> --
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Thursday, February 6, 2020 3:30 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Volume optimization of Sn
>
> Dear Dr. Tran,
>
> I am s
itation.org/doi/suppl/10.1063/1.4948636/suppl_file/supplementary_material.pdf
>
> you can see which lattice constant you are supposed to obtain for cubic Sn.
>
>
> --
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Thursday, February 6, 2
separately or whether I am doing something wrong?
Now, I am running the structure optimization with XC_PBESOL in case.in0.
Again whether am I doing something wrong?
with regards,
On Wed, 29 Jan 2020 at 11:01, shamik chakrabarti
wrote:
> Dear Prof. Laurence, Prof. Gerhard & Prof
functional separately or whether I am doing something wrong?
Now, I am running the structure optimization with XC_PBESOL in case.in0.
Again whether am I doing something wrong?
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta
hanks in advance
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.ac.at
http://zeus.theochem.tuwien.ac.at/
> running at all?
>
>
> --
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Sunday, February 2, 2020 3:39 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* [Wien] nlvdw for SnS2
>
> Dear Wien2k users,
>
>
No... Just error in lapw 0
On Mon, Feb 3, 2020, 14:53 Tran, Fabien wrote:
> Is there a specific error message (on the screen or in the file
> lapw0.error)?
>
>
> --
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Monday,
The error appeared in the screen is
STOP NLVDW END
STOP LAPW0 - Error. LIBXC is not installed
grep: No match.
grep: No match.
grep: No match.
grep: No match.
> stop error
On Mon, 3 Feb 2020 at 14:54, shamik chakrabarti
wrote:
> No... Just error in lapw 0
>
> On Mon, Feb 3, 2020
ing forward to your reply in this regard.
with regards,
On Sat, 8 Feb 2020 at 17:10, shamik chakrabarti
wrote:
> Dear Wien2k users,
>
> Is it necessary to reduce the IFFT parameter in
> case.in0 from 60 60 90 to -1 -1 -1 during nlvdw calculation???...I am a
Dear Wien2k users,
Is it necessary to reduce the IFFT parameter in
case.in0 from 60 60 90 to -1 -1 -1 during nlvdw calculation???...I am a bit
confused!
Looking forward to your reply eagerly.
with regards
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
error. I am sending the struct
file, scf2 file & output2 file herewith this mail.
Looking forward to your reply. Thanks in advance.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, I
-- Forwarded message -
From: shamik chakrabarti
Date: Sat, 25 Jan 2020 at 14:33
Subject: Ghost band error appeared after adding U to Sn for SnO2
To: A Mailing list for WIEN2k users
Dear Wien2k users,
We have successfully completed the simulation
zent-Gyorgi
> www.numis.northwestern.edu
>
> On Tue, Jan 28, 2020, 08:11 shamik chakrabarti
> wrote:
>
>>
>> Dear Professor Laurence and wien2k users,
>>
>> with reference to my earlier mail
>> on SnS2, I have ch
forward to further guidance 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.ac.at
http
AND good cohesive energies.
>
> I'd use a vdW-functional (for instance rev-vdW-DF2, see our paper) to
> optimize the structure and also the SCAN meta-GGA for the energies (the
> formation energy determines the Voltage).
>
&
A VC_LDA*, an error occurred with
message Error in LAPW0.
Looking forward to your reply eagerly..
with regards,
On Sun, 2 Feb 2020 at 23:01, shamik chakrabarti
wrote:
> Dear Dr. Tran,
>
> First of all, when I tried to incorporate nlvdw by
> editi
ere you actually
> doing when this error occurred?
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Sun, Feb 9, 2020, 04:4
2964 A
Looking forward to your suggestions.
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.ac.at
Dear Sir,
The problem is solved. I have run everything in a fresh
directory & it is running fine. Thanks for your help :)
with regards,
On Sun, 9 Feb 2020 at 18:30, shamik chakrabarti
wrote:
> Dear Sir,
>
> I have done V-optimization and c/a optimizatio
tc. do.
>
>
> --
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Sunday, February 16, 2020 5:31 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Error in nlvdw
>
> I am able to run GGA on the same structure & t
.
with regards,
On Sun, 16 Feb 2020 at 12:37, shamik chakrabarti
wrote:
> Dear Wien2k users,
>
> I was trying to simulate structural optimization
> of an Li-Sn alloy using nlvdw functional *rev-vdW-DF2. *I have
> successfully used this functional f
M in total.
>
>
> --
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Sunday, February 16, 2020 5:21 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Error in nlvdw
>
> Dear Prof. Tran,
>
> Thank you so much for your reply. I got
memory do you have?
>
I am using 8 Gb Ram & I don't know how to check FFT size.
>
> A guess; the FFT size is too large for your memory.
>
with regards,
>
> On Sun, Feb 16, 2020 at 1:07 AM shamik chakrabarti <
> shamik15041...@gmail.com> wrote:
>
&g
ith the same
functional is not accurate enough.
Why is that so? Why there is no unique functional by using which we can get
all the properties relatively accurately.
Looking forward to your esteemed advices.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indi
g.org/doi/full/10.1098/rsta.2012.0476
>
>
> ------
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Monday, February 17, 2020 7:44 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* [Wien] A basic question
>
> Dear Wien2k users &
ng list
> updated Fortran files for the nlvdw module. With these updates, MPI
> calculations should be much faster.
> F. Tran
>
>
> ------
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Sunday, February 16, 2020 4:50 PM
> *To:*
?
Looking forward to your reply eagerly.
with regards,
--
Dr. Shamik Chakrabarti
___
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
by successively
operating volume, c/a and b/a and force optimization?
Waiting for your response eagerly.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Wed, Mar 11, 2020, 01:17 shamik chakrabarti
> wrote:
>
>> Dear Wien2k users,
)
OR
I should choose the correlation which gives lower energy of the components
either by GGA or by nlvdw.
The main issue is that I am talking about relative energy & not the
accurate individual energy.
Looking forward to your response eagerly.
with regards,
--
Dr. Shamik Chakrabarti
Research Fe
herewith
this mail)
Any response in this regard will be helpful for us.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
cif_2_proper_used.cif
Description: Binary data
438951-2170.ps
got the low value of
lattice parameters. My query is
(1) Whether I have done something wrong in the formula itself?
(2) While GGA is better than nlvdw in this case?
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
? Is it related to the
space group R_3 (space group no. 148)?
Looking forward to your reply eagerly.
with regards,
On Tue, 10 Mar 2020 at 13:11, shamik chakrabarti
wrote:
> Dear Lyudmila Sir,
>
> To remove the confusion I am sending the struct
> file which have been
> You can visualize the primitive and conventional cells of case.struct with
> xcrysden (press F3 or F4).
>
>
> --
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Tuesday, March 10, 2020 9:58 AM
> *To:* A Mailing list for WIEN2k use
It may be a clue for solving the above problem;
In the struct file (as seen in the GUI) a line remains added
: "positions must be specified in rhombohedral coordinates!"
Looking forward to your response eagerly.
with regards,
On Tue, 10 Mar 2020 at 14:51, shamik c
a line remains added
> : "positions must be specified in rhombohedral coordinates!"
>
> Looking forward to your response eagerly.
>
> with regards,
>
> On Tue, 10 Mar 2020 at 14:51, shamik chakrabarti
> wrote:
>
>> Dear Prof. Tran,
>>
>>
hat difficult to get the optimized lattice parameters.
>
> PS: Please read the UG (struct file) about R-lattices
>
> On 3/10/20 11:03 AM, shamik chakrabarti wrote:
> > I think we should multiply the printed volume by 3 to get the actual
> > volume as the cell described in rh
ward to your reply in this regard.
Thanks in advance.
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.a
Sn_MBJ_proper.ps
<https://drive.google.com/file/d/1MejdufSeJafFio0GzRJNmbDkB8ddrskY/view?usp=drive_web>
Sn_PBE.ps
<https://drive.google.com/file/d/1QHv-7ii1SQygFFVIuebNZOkUdlnARJu2/view?usp=drive_web>
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indi
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
Sn_MBJ.ps
Description: PostScript document
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http
want to do.
>
> Am 26.03.2020 um 06:31 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> > I have simulated dos of a semiconductor
> > with mbj and dos of a metal with GGA. Now my query is whether the two
> > dos's can be
during
> in the procedure to make DOS.
>
> You have to provide more details: which functional did you use (PBE ,
> PBE+U, ...), which system, which k-meshes, etc.
>
>
>
> --
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Thursday, A
Dear Wien2k users,
We have seen that the GAP appeared in DOS plot
is lower than the GAP obtained during "Analysis". Why it is so? what is the
meaning of GAP appeared during "Analysis"
Looking forward to your reply in this regard.
with rega
SCF calculation) is used for generating the DOS,
> then there may be a difference. Typically, one should increase the k-mesh
> for DOS.
>
> What is the difference between the gaps in Analysis and DOS in your case?
>
>
>
> ------
> *From:* Wien on behalf
(0=no, 1=shift)
> 1
> 45 k-points generated, ndiv= 6 6 6
> STOP KGEN ENDS
> 0.0u 0.0s 0:04.27 0.4% 0+0k 0+136io 0pf+0w
> [1] http://www.wien2k.at/reg_user/index.html
> [2] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2
>
&
have given total k-point 300 which should give 14 k-points in irbz. I
have also prepare a fresh directory & did all the initialization properly,
but getting the same results always.
Looking forward to your reply eagerly.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Phy
n kgen.def failed
I have not found any suitable solution in the mailing list. I am sending
the struct file herewith this mail for your consideration.
Thanks in advance.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
P
Dear Wien2k users,
Please disregard my previous email. The
problem is solved. May be there is some problem in the initialization.
with Thanks & regards,
On Sun, 22 Mar 2020 at 19:03, shamik chakrabarti
wrote:
> Dear Wien2k users,
>
>
:
> I can not reproduce this error, but anyway to what does " 4200 1 "
> correspond? What is the "1"?
>
>
>
>
> ----------
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Monday, March 23, 2020 6:55 AM
> *To:* A
d did you execute? "Init_lapw" or only "x kgen"? Are you
> working on the terminal or with the w2web interface?
>
>
> ------
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Monday, March 23, 2020 9:12 AM
> *To:* A Maili
ien2k_19.1 to see that whether the error is
being reproduced or not.
Looking forward your reply in this regard.
Thanks in advance.
with regards,
Looking
I have not found any suitable solution in the mailing list. I am sending
the struc
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Phys
the normal SCF is to run with GGA or GGA+U if U is
mandatory for the material.
Looking forward to your response in this regard.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
lso be a good idea (but again not mandatory) to start a mBJ
> > calculation using the GGA+U electron density.
> >
> > FT
> >
> >
> > *From:* Wien on behalf of
> > shamik chakrabarti
> > *Sent:* Sunday, March 8, 2020 10:09 AM
> > *
after this message. Hence, should we ignore the message?
Also, should we run x optimize with diff volume with a:b:c = constant prior
to 4D optimize?
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
truct 104.153240
> Nb2Se3_all_min_mon3.00.struct 104.153240
> Nb2Se3_all_min_mon4.00.struct 104.153240
> Nb2Se3_all_min_mon5.00.struct 104.153240
> Nb2Se3_all_min_mon6.00.struct 104.153240
> Nb2Se3_all_min_mon7.00.struct 104.153240
> Nb2Se3_all_min_mon8.00.s
On 8/25/20 9:15 AM, shamik chakrabarti wrote:
> > Dear Prof. Gavin,
> >
> > Thanks a lot for your help. It is
> > working now. However, I have two more queries.
> >
> > After x optimize with the struct file a message comes as SPACE
; gamma to alpha?
Looking forward to your reply in this regard. Thanks in advance.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
Nb2Se3_all_min_initial.struct
Descript
0.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01512.html
>
> On 8/25/2020 1:05 AM, shamik chakrabarti wrote:
>
> Dear Prof. Gavin,
>
>Thanks a lot for your help. It is working now.
> However, I have another query. After x
.
Looking forward to your suggestion in this regard.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
TiO2_anatase.struct
Description: Binary data
___
Wien
I think that only worked correctly when the gamma angle was the one that
> was greater than 90 (e.g., in your case it would likely need to be alpha=90
> degrees, beta = 90 degrees, Gamma=104.15 degrees), refer to:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12124.html
&g
else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Mon, Aug 24, 2020, 07:29 shamik chakrabarti
> wrote:
>
>> Dear Prof. Gavin,
>>
>>If I change a to b, b to c &
nima for further
calculation, or the curve has appeared due to having some unfeasible
structure/ wrong calculation.
Any response in this regard is highly appreciated. Thanks in advance.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology P
response in this regard is highly appreciated. Thanks in advance.
>
>
> with regards,
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
>
>
>
>
advance
>
> ___
> 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/index.html
>
: QTL-B value eq. 26.25 in Band of energy -0.42234 ATOM=2 L=
1
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)
I am attaching the struct file herewith this mail.
Looking forward to hearing from you.
with regards,
--
Dr. Shamik
gt; nobody else has thought", Albert Szent-Gyorgi
> > www.numis.northwestern.edu <http://www.numis.northwestern.edu>
> >
> > On Mon, May 25, 2020, 04:16 shamik chakrabarti > <mailto:shamik15041...@gmail.com>> wrote:
> >
> > Dear Wien2k users
-i 40 "
Is this method is correct?
Looking forward to hearing from you.
Thanks in advance
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
Wien mailing
nima?
with regards,
On Wed, 12 Aug 2020 at 18:17, shamik chakrabarti
wrote:
> Dear Prof. Blaha,
>
>I have done some calculations by keeping both lines
> active. What it does;
> (!) It runs first runsp_lapw -ec 0.0001 for a given struct file
> (2) After getting
with a,b,c:
> >
> > runsp_lapw -nlvdw -ec 0.0001
> >
> >min -I -j "runsp_lapw -nlvdw -I -fc 1.0 -i 40 "
> >
> > Is this method is correct?
> >
> > Looking forward to hearing from you.
> >
> > Thanks in advance
>
t data, or is there a reason?
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Wed, Aug 12, 2020, 08:11 shamik chakrabarti
&g
---
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Monday, August 10, 2020 10:18 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* [Wien] Query about SCAN+rVV10
>
> Dear Wien2k users,
>
>I have followed the sequence
Ok...thank you Dr. Tran...
On Mon, Aug 10, 2020, 14:27 Tran, Fabien wrote:
> The english was maybe not optimal. This should be XC_PBE -> XC_SCAN
>
>
> --
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Monday, August 10, 2020 10
is this sequence is correct?
Any response in this regard will be helpful for us.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
Wien mailing list
Wien
WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)
I am attaching the struct file herewith this mail.
Looking forward to hearing from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Techno
gt;will be run with core-density superposition
> alternatively you can rerun lstart with a smaller ECORE
> -> continue with kgen or edit the Li2NiPO4F_check.inst file and rerun
> lstart (c/e)
>
> On 7/12/2020 7:38 AM, shamik chakrabarti wrote:
>
> D
.lcore now...
with regards,
On Sun, 12 Jul 2020 at 21:48, shamik chakrabarti
wrote:
> I am using w2web. After following your suggestion, I got the
> following message in w2web page.
>
> Commandline: : grep WARNING *.outputst
> Program input is: ""
>
>
> Execut
ute a command line" box, type: grep WARNING *.outputst
>
> 3. Click the Run button
>
> Does it show any "CORE electron leak out of MT-sphere" warnings then?
>
> Try referring to screenshots in temporary file at:
> https://drive.google.com/file/d/1CwHww6U2ChMU2QtxqtL
0 line in case.in1 for handling P with a small
> RMT was used in the thread of posts at:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11933.html
>
>
> On 7/12/2020 11:24 AM, shamik chakrabarti wrote:
>
> Dear Prof. Gavin,
>
>
think yes!)
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.ac.at
http://zeus.theochem.tuwien.ac.at/mailman
Should I edit the optimize.job file by the following way;
runsp_lapw -dm -orb -ec 0.0001 -cc 0.01 -fc 1 -min
to run simultaneous optimization of force with -dm -orb switch on
On Sun, 21 Jun 2020 at 13:16, shamik chakrabarti
wrote:
> Thank you Sir. Your advice will be help
un_lapw line.
>
> ad 2): If your minimum is close enough to one of your relaxed structures:
> no
> However, whenever you change a,b or c, do a force optimization.
>
> On 6/21/20 9:01 AM, shamik chakrabarti wrote:
> > Dear Wien2k users,
> >
> > I have two
ttps://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17228.html
> [9]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18069.html
>
> On 6/22/2020 7:40 AM, shamik chakrabarti wrote:
>
> Dear Wien2k users,
> Whe
case.output2up & case.scf2up are empty.
Thanks in advance.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
FeO_V.struct
Description: Binary data
__
SE CHECK outputnn-file
> WARNING: ityp not equal. PLEASE CHECK outputnn-file
>
> NN created a new FeO_V.struct_nn file
> STOP NN created a new CASE.STRUCT_NN FILE
> 0.0u 0.0s 0:01.72 1.1% 0+0k 0+72io 0pf+0w
> -> check in FeO_V.outputnn for overlapping spheres,
>
reg_user/faq/supercells.html
>
>
> On 6/24/2020 2:28 AM, shamik chakrabarti wrote:
>
> Dear Prof. Gavin,
>
> If I accept the new struct file created by nn
> I am not able to model AFM order. what to do?
>
> Looking forward to hearing from you.
>
-i 40 "
#run_lapw -ec 0.0001 # -p -it -cc 0.01 -fc 1 -min
Looking forward to your response in this regard.
with regards,
On Sun, 21 Jun 2020 at 18:45, shamik chakrabarti
wrote:
> Should I edit the optimize.job file by the following way;
>
> runsp_lapw -dm -orb -ec 0.0001 -cc 0.01 -f
uporb.def failed
Looking forward to listen from you.
with regards.
On Thu, 4 Jun 2020 at 21:56, Tran, Fabien wrote:
> Slides 29-30:
>
> http://www.wien2k.at/events/ws2019/Tran_xc.pdf
>
>
> --
> *From:* Wien on behalf of
> shamik chakrabarti
&g
case.dmatdn is empty while case.dmatup is written..
On Thu, 4 Jun 2020 at 22:47, shamik chakrabarti
wrote:
> Dear Tran,
>
> Somehow the orb -up/dn is not working for l=0 (s
> orbital). After running x orb -up I am getting the following error;
> t line 322
.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
beta_Sn_V_initial.struct
Description: Binary data
___
Wien mailing list
Wien
201 - 300 of 581 matches
Mail list logo
