f.pl files (or band.patch and scf.patch
> files) need to be used [ https://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/msg17169.html ,
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17294.html
> ].
> On 5/2/2018 3:55 AM, Subhasis Panda wrote:
>
> Dear
helpful.
--
Best regards from,
Subhasis Panda
Assistant Professor
Department of Physics
National Institute of Technology Silchar
Assam, India - 788010
helpful.
On Wed, May 9, 2018 at 11:01 AM, Subhasis Panda <onnyorup@gmail.com>
wrote:
> Dear Sir,
>
> I have installed Wien2k 17.1 version on a PC having core i5 with ubuntu
> 16.04 operating system, fortran compiler ifort, math libraries MKL.
> Can we study MoS2 polymer
. Subhasis Panda
Assistant Professor
Department of Physics
National Institute of Technology Silchar
Assam, India - 788010.
-
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http
ials_chemistry/boltztrap2/
On Sat, Jul 7, 2018 at 11:02 PM, Laurence Marks
wrote:
> Use "grep -ie error compile.msg"; what you included are not errors
>
> On Sat, Jul 7, 2018, 11:32 Subhasis Panda wrote:
>
>> Dear Sir,
>>
>> As suggested by you er
error n
Thanks & regards
Subhasis
--
Best regards from,
Dr. Subhasis Panda
Assistant Professor
Department of Physics
National Institute of Technology Silchar
Assam, India - 78
/WIEN2k_17.1/nn
>
> if it does not exist,
> cd SRC_nn; cat compile.msgand check for errors.
>
>
>
>
> Am 05.07.2018 um 08:36 schrieb Subhasis Panda:
> > Dear All,
> >
> > I have installed Wien2k 17.1 version on a desktop PC having core i7 with
> >
tep, sh: 1:
x_trans: not found.
Looking for your suggestions..
On Sat, Jul 7, 2018 at 11:02 PM, Laurence Marks
wrote:
> Use "grep -ie error compile.msg"; what you included are not errors
>
> On Sat, Jul 7, 2018, 11:32 Subhasis Panda wrote:
>
>> Dear Sir,
>>
&
2web page is not loading. I have found an empty
.bashrc file. At last, I have deleted "w2web.users" and have set new id and
password. Still I am having problem to open w2web.
However on a laptop wien2k17.1 is working fine. Kindly help me.
--
Best regards from,
-----
:7890
>
> Was there an error when you setup w2web, is the an error from the web
> browser, or did you have firewall setup blocking the w2web application (or
> port used like the port number 7890 [
> https://askubuntu.com/questions/410218/how-to-close-an-open-port-in-ubuntu
> ])?
&
[
>> https://askubuntu.com/questions/95910/command-for-determining-my-public-ip
>> ])?
>>
>> Did you use the same url that w2web gave you (such as that shown above)
>> with your web browser:
>>
>>
>> username@computername:~$ firefox http://localhost:789
Dear Wien2k users,
I have generated the anatase (tetragonal) TiO2 structure with lattice
parameters a=3.782 & c=9.502 angstrom, spacegroup I41/amd, fractional
atomic coordinates are Ti (0,0,0; 0.25,0.75,0.5) and O
(0.0438,0.5438,0.0877; 0.2062,0.2062,0.4123; 0.4562,0.9562,0.9123;
ike you were able to run w2web and setup the id and password
> just fine. Is an incorrect hostname (IP address) or firewall causing the
> problem then?
>
> On 7/12/2018 9:05 AM, Peter Blaha wrote:
>
> Differences between ifort2015 and 2018: certainly the -openmp is no
> lo
g/how-to-enable-disable-firewall-on-ubuntu-18-04-bionic-beaver-linux
> ], which you could try.
> On 11/16/2018 8:40 AM, Subhasis Panda wrote:
>
>
> Dear Prof. Gavin,
> I'm using Wien2k for the first time & not familiar with much of that. So,
> I really don't have idea what
I forgot to the link of the paper.
https://iopscience.iop.org/article/10.1088/1674-1056/18/1/043
On Thu, May 30, 2019 at 10:10 AM Subhasis Panda
wrote:
> Thank you, Sir, for the help!
> I'm still having some doubts.
> For studying the structural phase transition at T=0K, I've plotted
&
n some phonons might be instable, giving imaginary frequencies.
>
> In that case, anharmonic terms are needed and several different schemes
> are discussed in Literature without consensus about the best method. In
> any case, all these calculations become very expensive.
>
> On 5/18/19 8:57 P
Dear experts,
I've used Wien2k and subsequently Gibbs2 package to study structural phase
transition between two polymorphs of a material. The enthalpy vs pressure
plot at T=0K gives me the transition pressure for a particular transition.
However, when I try to plot difference of Gibbs free energy
Yet to receive any help. Looking for some responses from experts.
On Sun, May 19, 2019, 12:27 AM Subhasis Panda
wrote:
> Dear experts,
> I've used Wien2k and subsequently Gibbs2 package to study structural phase
> transition between two polymorphs of a material. The enthalpy vs pressu
ossible limitations of irrep with SO? Examples:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05693.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14670.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03667.html
> https://www.mail-arc
Unknown Unknown
0.1u 0.0s 0:00.19 94.7% 0+0k 0+0io 0pf+0w
error: command /home/kohn/WIEN2k_18.2/spaghetti upspaghetti.def failed
--
Best regards,
Dr. Subhasis Panda
Assistant Professor
Department of Physics
National Institute
Dear experts,
How can I estimate the absolute band edge position (CB/VB) of a
semiconductor using Wien2k?
The attached figure is what I'm trying to get.
Looking forward to your kind help.
--
Best regards,
Subhasis Panda
Assistant
t; 8.460278550782173E-003
> lapw0 -grr (03:43:10) 8.6u 0.0s 0:08.78 98.8% 0+0k 0+0io 0pf+0w
cycle 46(Thu Nov 28 03:43:10 IST 2019) (35/54 to go)
--
Best regards,
----
Subhasis Panda
Assistant Professor
Department o
e, mBJ always needs many more iterations.
>
> How is the convergence? Is the charge distance :DIS in case.scf (slowly)
> decreasing or staying at the same value (or oscillating) infinitely?
>
>
> --
> *From:* Wien on behalf of
> Subhasis Panda
>
be stable).
>
>
> --
> *From:* Wien on behalf of
> Subhasis Panda
> *Sent:* Tuesday, December 3, 2019 11:55 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] tauwrong message..
>
> Dear sir,
> Energy and charge convergence were found to be
-- Forwarded message -
From: Subhasis Panda
Date: Wed, Dec 4, 2019 at 2:31 PM
Subject: Band Edge position
To: A Mailing list for WIEN2k users
Dear experts,
How can I estimate the absolute band edge position (CB/VB) of a
semiconductor using Wien2k?
The attached figure is what
/1.5041784
> [7] http://www.rsc.org/suppdata/cc/c2/c2cc31398g/c2cc31398g.pdf
> [8] https://doi.org/10.1016/j.ceramint.2018.01.064
> [9]
> https://www.researchgate.net/post/How_can_I_calculate_absolute_electronegativity_of_CuAl2O4
>
> On 12/20/2019 9:58 AM, Subhasis Panda wrote:
>
>
solid).
> However, this method neglects band bending, charge transfer or dipole
> formations at the interface, which could completely spoil the answer.
>
> Am 05.12.2019 um 11:27 schrieb Subhasis Panda:
> >
> >
> > -- Forwarded message -
> > Fro
ning in total energy for the last and upto 6th last
iterations. May I ignor this warning and continue the calculation?
Kindly guide me.
On Tue, 14 Jan 2020, 15:57 Subhasis Panda, wrote:
> Thank you, Prof. Marks and Prof. Gavin for pointing this out. It's now
> working fine.
>
> On Tue, J
MT.
>
> _
> 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 Thu, Jan 16, 2020, 07:47 Subhasis Panda wrote:
>
>> Afte
12
--
Best regards,
----
Subhasis Panda
Assistant Professor
Department of Physics
National Institute of Technology Silchar
Assam, In
..
>
> _
> 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 Mon, Jan 13, 2020, 23:10 Subhasis Panda wrote:
>
>> Dear wi
-- Forwarded message -
From: Anupriya Nyayban
Date: Sun, 6 Sep 2020, 19:38
Subject: Regarding the warning in total energy
To: Subhasis Panda
Dear experts,
I was calculating SCF for a perovskite material consisting of 20 atoms.
While RKmax and k values are set to 8 and 300
Thank you Prof. Gavin. Consulting your suggestions I could make a script of
my own to plot Band Structure and DOS side by side.
On Wed, Jul 29, 2020 at 10:59 AM Subhasis Panda
wrote:
> Thanks, I'll check it out.
>
> On Wed, 29 Jul 2020, 10:34 Gavin Abo, wrote:
>
>> You
Dear Prof. Gavin and other experts,
Do you some information about Python script for plotting bandstructure
using output of wien2k?
Thanks and regards
Subhasis
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/wien2plot/wien2plot.html
>
> On 7/28/2020 10:31 PM, Subhasis Panda wrote:
> > Dear Prof. Gavin and other experts,
> >
> > Do you some information about Python script for plotting bandstructure
> > using output of wien2k?
> > Thanks and regards
>
Dear Users and experts,
We have installed Wien2k_19.1 in a HPC (Processor: dual socket 18 core per
socket intel skylake processor, RAM: 96 GB ECC DDR4 2133 MHz RAM in
balanced configuration, Operating system: CentOS-7.3). w2web is working
fine. After structure generation and initialization, I
Dear experts,
I was trying to generate the structure for Rb6Pb5Cl16. It consists of
atoms (multiplicity wyckoff letter) Rb1 (4h), Rb2 (4g), Rb3 (2a), Pb1 (4e),
Pb/Rb (8k), Cl1 (16l), Cl2 (8j), Cl3 (4g), Cl4 (4f) and space group is
P4/mbm. If I generate this structure with this information I am
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