On Wed, Jan 15, 2014 at 09:44:58AM +0100, Georg Eickerling wrote:
Hi,
I guess you are asking for something like Baders QTAIM which will for
example provide the density at the bond critical point (local mininum
along the bond-path connecting to atoms) as a criterion? See the AIM
module of
On Mon, Feb 03, 2014 at 08:30:49PM +0330, Mojtaba AlaviSadr (Zareii) wrote:
Dear wien2k users
Check the critic2 software and its examples:
http://gatsby.ucmerced.edu/wiki/Critic2 It can read wien2k output. For
how to do calculations of electron density using wien2k see the runwien
On Sat, Feb 08, 2014 at 11:51:41PM +0330, mohamadreza sahmani wrote:
Dear Wien2k developers and users
I want to plot electron density (2D) of a structure by XCrysDen.
After following the procedure given in wien2k user guide, just a
Thermometer Box appears. I want a plot like those depicted in
On Wed, Feb 26, 2014 at 03:18:06PM -0500, Farshad Nejadsattari wrote:
Dear Wien2k users and Developers,
I am working on the compound FeNiSn and when I try to plot the electron
density for spin up, at the x lapw -up stage I receive this error:
The route of examining the density, the
On Thu, Feb 27, 2014 at 02:31:21AM -0800, MAHDI SALMANI HIRMAND wrote:
Dear Dr. Stefaan,
Thanks for your reply.
Therefore, pressure-induced phases transition=(DeltaE)/(DeltaV) which
DeltaE=E2-E1 ( Energy of two phases at optimized Volume) and DeltaV=V2-V1(
Volume of two phases at optimized
On Thu, Mar 13, 2014 at 09:43:02PM -0700, MAHDI SALMANI HIRMAND wrote:
Dear Prof. Blaha,
I am studying possible pressure-induced transition for some compounds.
stefaan guide me how i can calculate Gibbs energy and find the pressure.
He told me you can easily calculated the enthalpy H=E+PV
On Fri, Mar 14, 2014 at 09:29:27AM +0100, Stefaan Cottenier wrote:
This is a typical numerical annoyance -- the enthalpy curves of both
phases are shallowly intersecting. And plotting the difference as a
function of pressure is tricky because you don't have the same pressure
grid for
On Tue, May 20, 2014 at 12:43:04AM -0700, MAHDI SALMANI HIRMAND wrote:
Is there a program for finding gibbs value and therefore
pressure-induced phase transition with WIEN2k?
There is no M$oft-like code (a GUI) but there are three freeware tools:
1) Comput. Phys. Commun. 158 (2004) 57--72
2)
On Sat, May 31, 2014 at 03:05:15PM +, delamora wrote:
What are the Heusler compounds, what are their crystal structure, otherwise
it is difficult to help you...
https://en.wikipedia.org/wiki/Heusler_alloy
wikipedia is not the most credible source but it can be used to start.
I'm sure
On Mon, Jul 21, 2014 at 02:16:27PM -0500, Jihoon Park wrote:
I am wondering if we must do the relaxation for all calculations.
I have found some first principles studies with experimental lattice
constants, including Dr. Novak's work PRB 71, 1844422 (2005).
Therefore, I need to know if the
On Thu, Oct 16, 2014 at 12:25:22AM +0300, Osama Yassin wrote:
In trying to generate the structure file of Sr2MnTiO6 in the space group
I4/m (No 87), the Sr and the O positions do not split. The message
Splitting of equivalent positions not available.
To split you must select a lattice type
On Mon, Oct 20, 2014 at 03:17:48PM +0200, Salman Zarrini wrote:
+++
Dear Wien2k users,
I get always confused while bridging from Physics to Chemistry in
explaining spin and Magnetism.
So, I would be highly appreciated if anybody kindly equalized (if
On Wed, Oct 22, 2014 at 02:31:15PM +0200, Salman Zarrini wrote:
+
Dear Victor,
Thank you for your answer, I know the concepts one by one (at least I
think I know), however, my question is still about their equalization,
for example, when we run
On Sat, Oct 25, 2014 at 12:18:14AM +0300, Osama Yassin wrote:
By searching old posts, I found the answer..
Perfect. You might check to obtain the same solution using
the Bilbao crystallographic tools http://www.cryst.ehu.es/
Regards,
Víctor Luaña
--
\|/a After years of working
Pavel,
If you can compute the electron density on a grid of points in
any region you can integrate it to get the total charge. You can
do the sampling of the grid using wien2k. For the integration
you can use critic2:
integration of the density:
Yu, M. and Trinkle, D., J. Chem. Phys. 134 (2011)
On Fri, Jan 30, 2015 at 05:50:58PM +, Mohammed Abujafar wrote:
Dear Wien2k users and developers,Hi,How can I calculate the chemical
potential using WIEN2k code?Any help will be appreciated.With best
regardsMohammed
Mohammed,
The chemical potential has MANY definitions so is kind of
On Fri, Mar 06, 2015 at 09:08:45PM +0530, Murugan Sundareswari wrote:
Dear wien 2k users,
i have been working on thermoelectric material DyPdBi.
experimentalist have reported that the compound is anti ferromagnetic and
resistivity shows two different regime ,metallic at low temperature and
On Fri, Feb 27, 2015 at 01:56:56PM +0400, Lyudmila Dobysheva wrote:
On 26.02.2015 00:28, delamora wrote:
The fit for the Birch-Murnaghan is also not good: gives bad V0, though
on the plot it is clearly seen by eye.
I have tried a fit of Murnaghan through simply gnuplot, and it gave
rather
On Thu, Mar 26, 2015 at 02:51:13PM +0100, Ary Ferreira wrote:
Please,
I'm trying to use the makestruct script to build the structure of
tetragonal zirconia. According to [Acta Cryst. (1962). 15, 1187], the space
group is P4(2)/nmc (137), the parameters are a = 3.64 Ang., c =5.27 Ang.,
and
On Thu, Apr 23, 2015 at 05:56:00PM +0530, Shakeel Khandy wrote:
I m a beginner and i want to study a compound of ABO3 type pervoskite with
space group *pbnm*.I have got confused with the atomic positions of
*pbnm *spacegroup.
Although the experimental atomic positions are in my hand,but the
On Thu, Apr 23, 2015 at 12:26:02PM +0300, Madesis Ioannis(John) wrote:
This is why I specified that I work with phonopy. Phonopy, (if you don't
already know) requires all generated structures to be of P symmetry. To
be honest, this is not always possible since I cannot override Wien2K
On Sat, May 02, 2015 at 08:25:25AM +, Lawal Mohammed wrote:
Dear Developers and Users
Please what is wrong in having P1 symmetry? I got P1 when I
initialized supercell calculations. In the mail archive P1 is regarded
as less efficient. How can I improve the symmetry at the same time
On Fri, May 01, 2015 at 06:08:28PM +0530, Murugan Sundareswari wrote:
Thanks a lot.its is not frustating, but it is confusing, each one of you
have given different answer.it will take time for me to do calculation.i
will definetly come back with some more doubts please help me like this
thanks
On Fri, May 01, 2015 at 06:30:47PM +0200, Stefaan Cottenier wrote:
Should I mention again that...
imho: yes, you should.
Why not feeling happy that you get the opportunity to advertise your
work to someone who can benefit from it?
Stefaan,
1) That's what I just did!
2) Maybe I'm a
On Fri, May 01, 2015 at 12:30:43PM +0530, Mamta Chauhan wrote:
I want to calculate the difference charge density. I can calculate the
valence charge density. but don't know to calculate the difference density.
Can anyone help me and suggest to calculate the difference density for
example TiC
On Fri, May 01, 2015 at 11:11:02AM +0200, Michael Sluydts wrote:
That being said, one should be able to ask questions without fear of
repercussions as to not unnecessarily reinvent the wheel.
Michael,
1) I absolutely agree.
2) Should I mention again that We have provided and published
On Thu, May 07, 2015 at 10:01:15AM +0300, amit ribak wrote:
Hello,
I'm interested in checking the effect of pressure (uni-axial) on the band
structure. I first calculated the band structure with and without
spin-orbit interaction and was able to restore previous results.
Now, I want to see
On Thu, May 07, 2015 at 11:51:37AM +0200, torsten weissbach wrote:
my question regards the Irrep program. I am interested in a
representation analysis at Gamma point for a symmorphic space group (no.
204). The point group is identified as Th, but then the program crashes
saying
On Sat, Apr 11, 2015 at 11:52:11AM +0530, Vijeta Singh wrote:
Dear Wien2k users,
I have a question concerning t2g-eg splitting. Suppose we have an
orthorhombic system LaMnO3 as example. It has both structure Pnma and
Pbnm. For an orthorhombic system dxy, dyz and dxz are in t2g states and
On Tue, Apr 14, 2015 at 04:17:04PM +0400, Lyudmila Dobysheva wrote:
On Fri, Apr 10, 2015 at 06:10:12PM +, delamora wrote:
Excuse me for commenting very late, I haven't seen these letters in time.
I want to give a voice pro UBUNTU. I am working under it without problems.
So, Pablo de la
On Tue, Apr 14, 2015 at 12:52:29PM +0530, Shakeel Khandy wrote:
thanks sir for your suggession.I got c12 a negative quantity as given
below.How can i calculate elastic constants at 0 pressure .what changes i
have to make.
Shakeel,
1) Pressure and elastic constants ... You have started a
On Sat, May 30, 2015 at 04:01:25PM +0100, Abed Reg wrote:
Thanks Dr Abo for your reply and for your interesting to my questions
I have already read the readme file and i have found a problem with the
first step :
STEP 0.1:
The ElaSticROOT shell variable must be set by the user. For
On Sun, Aug 23, 2015 at 07:51:33PM +, Lan, Wangwei wrote:
Dear Wien2k user:
I am very new in WIEN2k. Now I am running case on our crystal system
which contains a transition metal Cr. I am particularly interested in
the d orbital splitting, the energy levels of 5 d orbitals. Does anyone
On Mon, Oct 12, 2015 at 04:43:24AM -0500, Laurence Marks wrote:
> Rather than giving the answer to the original question, I think it is
> better to try and encourage people to solve problems themselves -- perhaps
> I am being too much of an teacher, but that is my approach.
>
> So, let me pose a
On Thu, Sep 10, 2015 at 03:48:01AM -0700, sikander Azam wrote:
> Resp. Prof. Víctor Luaña
> Thanks sir for your reply, but sir experimentally silcon dioxide has 8.0 eV
> band gap, but when I doped Nitrogen at Oxygen site then I get metallic
> nature. This is the confusion.
Sikander,
Then you are
On Thu, Sep 10, 2015 at 03:07:41AM -0700, sikander Azam wrote:
> Dear user
> I am doing calculations on silicon dioxide, but When I make the supercell,
> and replace Oxygen by Nitrogen. This give me metalic nature,
> Please help me in this regards
Sikander,
Silicon nitride, Si3N4, exists in
On Wed, Sep 09, 2015 at 10:49:57AM +0200, pieper wrote:
> I took the freedomn to use your data to test a little fitting procedure
> I just wrote. I tried to fit parameters a, b, c of the function
> y=a(x-b)**2+c
> to your data.
>
> The fit crashed - probably like the one you may have used - when
>> grep Id: SRC_w2w/{almgen.F,l2mmn.f,main.f}
Let me explain a little the command by Elias:
grep Id: SRC_w2w/{almgen.F,l2mmn.f,main.f}
--- -
1 1
1: text to find
2: set of files to explore. Three files in this case.
A even improved
On Fri, Sep 18, 2015 at 12:25:52PM -0500, Bruno Landeros wrote:
> Dear users:
> I'm having trouble when I try to run the aim module.
Bruno,
If you are interested in doing QTAIM or QCT you can try critic2.
It is free, works for solids and molecules and it is able to
understand many types of
On Fri, Sep 18, 2015 at 06:16:04PM +, Bruno Landeros wrote:
> Dear Víctor:
>
>
> Thanks for the advisement! I'll try with critic2. This is from Oviedo’s group
> right?
Yes. The first version was made by Angel Martin Pendas, with
contributions from myself. Alberto Otero-de-la-Roza, now in
On Mon, Sep 21, 2015 at 03:48:29PM +0530, Dr. K. C. Bhamu wrote:
> Thank you Prof Blaha
> I usually do same as you suggested. I extract these files in excel and then
> used to plot in another softwares.
> I wanted through terminal just for new learning and really it also gives
> good plots.
On Sun, May 29, 2016 at 05:47:27AM +0530, Murugan Sundareswari wrote:
> Dear All,
> Greetings from India.
> We are working on mechanical properties and ductility behavior of some
> refractory materials... How to plot stress-strain curve for a cubic
> intermetallic?
That's exactly the purpose of
On Fri, May 27, 2016 at 11:12:30AM -0400, Wangwei Lan wrote:
> Dear WIEN2K user,
>
> Can you tell me how to extract lattice parameter as a function of pressure?
> I didn't find it in case.eosfit as mentioned here
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04276.html
If
On Wed, Jun 15, 2016 at 07:50:55PM +0100, Abderrahmane Reggad wrote:
>
> we know that the spin reorientation in the magnetic structure has an effect
> on the physicak properties of materials.
>
> How to simulate that using the wien2k code
That's not a particular issue on wien2k. That's a
On Thu, Jun 16, 2016 at 12:41:49PM +0100, Abderrahmane Reggad wrote:
> Thanks Mr Victor for your reply
>
> I have learned from the literature that spin-orbit coupling is involved in
> the spin orientation .
>
> Even for a ferromagnetic or a antiferromagnetic state , the spins have
> different
On Thu, Jun 16, 2016 at 01:40:17PM -0300, Dr Antonio Vanderlei dos Santos wrote:
>
>
> I wonder about the optical properties.
> It is not clear to me
> what it means
Antonio,
The interaction of light with a material (or a chemical). In chemistry
we should refer to spectroscopic properties. In
On Thu, Jun 16, 2016 at 05:49:54PM +0100, Abderrahmane Reggad wrote:
> Thanks Mr Victor for the advise, but right now I need a special workshop
> that talk about my interesting.
Mr. A,
Forgive me, but northern spaniards (like me) use to be quite informal
in our conversation. May I ask where the
On Thu, Feb 25, 2016 at 09:46:04AM +0530, Peram sreenivasa reddy wrote:
> Dear wien2k,
>
> I facing some problem while the installation of criti2 program. I
> downloaded the program form
>
> https://github.com/aoterodelaroza/critic2
>
> At the time of installation i am facing error as given
On Sun, Mar 27, 2016 at 11:11:25PM -0700, Yundi Quan wrote:
> Hi,
> I'm working on a supercomputer which doesn't have csh on their computing
> nodes. But they do have bash shell enabled. Is there a runsp_lapw and x
> script written in bash?
csh and bash are rather similar to convert yourself the
On Mon, Jun 27, 2016 at 11:17:47AM +0200, Luciano Ortenzi wrote:
>
>
> is a*b*c=1002,09359 Bohr^3.
>
> Here is the struct file.
> Best!
>
> Title
> CXY LATTICE,NONEQUIV.ATOMS: 1 64_Cmca
> MODE OF CALC=RELA unit=ang
> 6.264445 19.558673 8.178738 90.00 90.00 90.00
On Thu, Sep 01, 2016 at 11:15:32PM -0700, Yundi Quan wrote:
> What's the sign convention used in the output files of critic2? I notice
> that there are positive and negative values in both vcoul.cube and
> rho.cube. Maybe it is OK to have both positive and negative vcoul.cube. But
> what does it
On Wed, Nov 16, 2016 at 03:45:42PM +0100, boudiaf khadidja wrote:
> Dear wien2k user;
> whene i run the 2Doptimize.job
> i have this proplem:
> rm : No match.
This corresponds to a shell script
You need to identify what kind of script is used in the 2Doptimize:
¿bash? ¿cshell? ¿python?
> Too
On Thu, Nov 17, 2016 at 01:03:48PM +0530, Dr. K. C. Bhamu wrote:
> Dear Users,
>
> While playing with unix commands on my machine, I lost permission of all
> Wien2k commands. Because of this I am not able to run any Wien2k commands.
>
> I am getting the following permissions for all commands:
>
On Thu, Nov 17, 2016 at 11:05:21PM +0530, Dr. K. C. Bhamu wrote:
> Thank you Dr. Víctor for suggestion.
> But, it could not helped me.
> I ran the chmod -R ugo+r,a+X * command in the Wien2k dir and the problem
> is still same:
>
> -rwxrwxr-x for all files.
Do you mean that every file has
On Tue, Dec 13, 2016 at 05:00:01PM +0530, Rajneesh Chaurasiya wrote:
> I have optimised the cubic structure by calculating the total energy with
> varying the lattice parameter size (%). In the optimised file, data has
> been plotted between the total energy and volume of cell. i found that the
>
On Sat, Dec 31, 2016 at 08:36:56PM +0530, Dr. K. C. Bhamu wrote:
> Thank you Dr. Delamora
>
> The parent compound is AB2 type with space group 194.
>
Bhamu,
Using just that information and the Bilbao crystallographic server
(http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list)
Wyckoff
On Mon, Aug 07, 2017 at 11:02:19AM +0200, Wien2k User wrote:
> But for my problem is what I have to say that the material is semimetalic
> since this result is obtained with GW, GGA+U and mBJ?.
> Or I have to present all the results even those obtained by HF and I would
> say that the calculations
On Mon, Aug 07, 2017 at 01:32:04AM +0200, Wien2k User wrote:
> I calculated the gap of a material whose experimental value is unknown.
>
> With GGA+U, mBJ potential and GW, I found that this material is semimetal
> (a slight band overlap) but with HF i found it to be semiconductor of very
> small
On Tue, Aug 22, 2017 at 11:41:53PM +0200, pieper wrote:
> my response to Abderrahmane Reggad appears perhaps a little harsh. It
> was not meant that way. I wanted to emphasize that in my view the idea
> of telling Wien2k (or any other DFT program) its result (where the
> electrons are) and
On Tue, May 09, 2017 at 10:15:22PM +0530, Dr. K. C. Bhamu wrote:
> Thank you Prof. Peter for detailed reply,
> May be I still have some doubts on symmetries and need to read some
> literature.
> For meanwhile, from literature I came to know that the distortion in my
> doped structure "change in
On Tue, Sep 19, 2017 at 07:57:36AM +0800, venkatesh chandragiri wrote:
> Dear Prof. Gavin,
>
> Thank you again for the script to create the input for initso_lapw and it
> works fine now. However, the initso_lapw is asking to edit the following
> files.
>
> 1. case.inso
>
> 2. case.in1
>
> 3.
On Sat, Aug 26, 2017 at 12:20:19PM +0100, Abderrahmane Reggad wrote:
> Dear wien2k users
>
> We know that the ion Fe+2 has a high spin configuration (3d6 (teg(4) eg(2))
> because the crystal field effect..
>
> How to check that from calculation ?
Abderrahmane,
There are several questions
On Thu, Aug 24, 2017 at 12:43:45AM +0100, Abderrahmane Reggad wrote:
> The reason for my question is that I don't how does a DFT code work and I
> want to know if the ionic state is a result or an assumption.
Abderrahmane,
In a wien2k calculation you provide the number of electrons assigned
to
On Tue, May 08, 2018 at 06:22:25AM -0600, Gavin Abo wrote:
> Currently, I believe parabolfit_lapw is the best way available at this
> time. I'm not currently aware of any better fitting methods. If you
> find a better way, feel free to share.
I don't even know parabolfit_lapw, but I ever try
* Bon, Marta [2018-06-06 09:12:47 +]:
> Dear Wien2k users and developers,
>
> I would like to calculate the electron localization function (ELF), after
> having performed a PBE+U calculation with Wien2k.
> Is it possible (with lapw0)?
> If yes, can someone show me the case.in0 file for
* t...@theochem.tuwien.ac.at [2018-06-06 14:11:22
+0200]:
> It seems that ELF was not yet implemented in WIEN2k 13.1.
> As suggested by Victor, critic2 is probably a better choice.
> In addition, the plotting of the ELF function (calculated in
> lapw0) shows really huge discontinuities at the
* Bon, Marta [2018-06-11 10:09:37 +]:
> If I have understood correctly, critic2 uses tau.clmsum (obviously, kinetic
> energy density).
>
> Is there anyone that can tell me how to print this quantity out? (Wien2K v.
> 13.1 PBE+U calculation).
>
> This is the section in the Critic2 manual
* Laurence Marks [2018-06-15 07:49:51 -0500]:
> Dear All,
>
> I am part way through developing new code for transition-state (TS)
> calculations. I observed one thing which may be "well-known" with other
> codes; since currently WIen2k cannot do such calculations I have no
> experience. The
* Laurence Marks [2018-06-15 08:19:30 -0500]:
> Dear Victor,
>
> Thanks for the email. The very specific question I am asking is whether it
> is "well known" with Vasp, Ab-init, Gaussian etc that one needs "good"
> parameters such as k-mesh etc for the transition state. I am hoping that
> there
On Sat, Feb 24, 2018 at 11:46:06PM +, Badis Bennecer wrote:
> Hi
>
> It looks like the total magnetic moment in the cell, with Z=2 (unit cell
> defined in your case.structure)
>
> (( 2.8*2)*2+(-0.31749*2)+( -0.98948)= 8,4472-0,63498--0.98948=6,82274
> (unity)
Dear Badis,
Sorry, but I
On Sun, Feb 25, 2018 at 08:17:55AM +0100, William Lafargue-dit-Hauret wrote:
> Dear Victor,
> If you remove the space between « print » and the first parenthesis, you can
> do it in python 3 ; this is the print function.
Before we enter in an interminable war of languages my
print ((
On Sun, Feb 25, 2018 at 06:06:39AM +, Badis Bennecer wrote:
> Dear Victor,
>
>
> It is minus signs
Badis,
Sorry, but my main question was the language (computer language).
Otherwise
print (( 2.8*2)*2+(-0.31749*2)+( -0.98948))
the result is 6.82026
Maybe you were using some form of
* pachineela rambabu [2018-07-17 09:35:49 +0530]:
> Dear Users,
> I am working on CaCdGe compound. I want to do the
> calculation with Ca in 2+ and 3+ oxidation states. How to get 3+ from
> Wien2k.
Rambabu,
Solid state is made of neutral molecules. In gas phase you can think of
* Dr. K. Balamurugan [2018-07-18 15:27:07 +0530]:
> Dear Wien2k Developers and Users,
>
> I could get Electron Density (ED) maps using w2web; but, while I tried to do
> the same using XCrySDen, I got the following issue allowing me not get a ED
> map.
>
Dr, Balamurugan,
Please, check critic2
* 丁一凡 [2018-09-08 16:35:01 +0800]:
> I browsed almost all of the mailing lists, but I didn't find this topic, I
> would like to inquire about the structure of the optimization of the global
> minimum.
>
>
> It is difficult to find the global minimum in the high dimensional potential
>
On Tue, Mar 13, 2018 at 07:19:36AM +0100, Xavier Rocquefelte wrote:
> Dear Pablo
>
> It really depends on the property you are considering:
>
> 1. In terms of chemical bond, the effect of SO on 3d and 4f elements
> will be negligeable.
In terms of chemical bond electrostatic interactions are
* sandeep arora [2018-06-29 06:44:48 +]:
> Dear wien2k users
> I want to use scan exchange correlation for optimization of binary
> semiconductors(GaP).But the lattice constant varies with Rkmax at third
> decimal place even on increasing rkmax up to 11 and increasing ifft
> enhancement
* sandeep arora [2018-06-29 09:29:52 +]:
>
> Dear Prof Victor
> My problem is to calculate the band gap at optimized lattice
> constant using SCAN functional.
> > May I suggest you to elaborate a 2D grid or even a multidimensional
> grid...
> I'll try first to perform
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