Re: [Wien] charge density

Could you clarify your question. What do you mean by "each range"? - Energy range - Density value Le 13/11/2016 à 16:54, boudiaf khadidja a écrit : Dear Wien2k user I use VIETA to plot the charge density ;But I need to know a way to plot or get the values of each range for the charge

[Wien] charge density

Dear Wien2k user I use VIETA to plot the charge density ;But I need to know a way to plot or get the values of each range for the charge density; What can i do ? Best regardes. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

Dear Prof Laurence Marks, Elias Assmann and Prof Víctor Luaña Cabal, Thank you very much for your responses. I Have carefully thought about your suggestions. I completely agree with the fact that the integration of the charge density is, and should be dependent on the density of

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

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 question in response to the original question. What is the relationship

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 10/08/2015 07:34 PM, prasenjit roy wrote: > I want to obtain the total number of electron in the unit cell, by > summing over the total charge density within that unitcell and then > match that number to the "atomic numbers times the respective >

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

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

[Wien] CHARGE DENSITY --> TOTAL CHARGE

Dear Prof. Blaha and WIEN2K users. I want to obtain the total number of electrons within the unitcell from charge density. So I think I have to sum up all the charge density within the unit cell. How to do that? As far I understood from the Wien2K forum

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

If you really just want to know the total number of electrons, it is the sum of the atomic numbers times the respective multiplicity -- no need to do anything more. It is printed out in mixer, do a grep on :NEC. I suspect that you want to do something else. On Thu, Oct 8, 2015 at 11:23 AM, Gavin

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

For XCrySDen, you should be able to save the 3D density as an xsf file [1-3]. You should be able to change the Norm. Flag in XCrySDen from valence (VAL) to total (TOT) [4]. If you use wien2venus.py: If you run "wien2venus.py -h" in a terminal, it should show you that the -S flag is needed

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

Dear Prof. Laurence Marks and Dr. Gavin Abo, I want to obtain the total number of electron in the unit cell, by summing over the total charge density within that unitcell and then match that number to the "atomic numbers times the respective multiplicity". Since WIen2K is

[Wien] Charge density plot

Dear Prof. Blaha and Wien2k users, I would like to plot charge density which contains only particular k-point and energy range. Is it possible? Best regards, Chang-Jong Kang ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Charge density plot

Yes. Look at the examples and eg. w2web charge density plotting. You can specify a tiny E-window when calculatingx lapw2 -all e1 e2, so that only your desired eigenvalue is in that range. (Of course, you can also create a k-mesh with only your k-point, run x lapw1 and x lapw2 with the

[Wien] charge density analysis

Hi! there, I am doing some calculations about Fe2+. The DOS plot indicates the spin down channel is full-filled by five d-electrons and the spin up channel is occupied by the sixth one. The charge density has been drawn by Xcrysden. In my opinion, the spin down channel should be a perfect

Re: [Wien] charge density analysis

In a spin-polarized calculation, both, the spin-up and the spin-dn densities are used when runningx lapw5 -up/dn. Depending on the flag ADD or SUB it will then calculate: up +/- dn-density (or dn +/- up), and this is of course NOT spherical symmetric for an Fe2+ ion. You can mv

[Wien] charge density of a single atom

Hi I am interested in obtaining the variation in the charge density with respect to r, for isolated Y atom. For this I have seen the convergence of total energy with respect to the unit cell length, RMT*kmax and Gmax and I use a single k-point for all the calculations. I obtain 15 a.u. as the

[Wien] charge density of a single atom

Besides the fact that a numerical integration of the 3D density on a grid will be very inaccurate, did you consider that with ANG you get the electron density in units of e/Ang^3, while you probably integrated over bohrs ... Am 16.05.2011 10:55, schrieb Dr. Sharat Chandra: Hi I am

[Wien] Charge density plot for s-valence electrons

Dear WIEN2K users, I want to create a charge density plot for s-valence electrons (charge density versus distance from the corresponding atomic nucleus) and need help in this regard. Starting with case.clmval file, I can create charge density plot for all the valence electrons together?using

[Wien] charge density plot for s-valence electrons

Dear WIEN2K users, I want to create a charge density plot for s-valence electrons (charge density versus distance from the corresponding atomic nucleus) and need help in this regard. Staring with case.clmval file, I can create charge density plot for all the valence electrons together?using

[Wien] Charge density for particular k and eigenvalue

Hello, I have calculated surface electronic structure using large slab. I can see 2 surface states and I would like to see what is the difference between them. Can I use Tasks/El.Dens. to get charge density related to the particular k and eigenvalue ? Regards, Lukasz

[Wien] charge density

After SCF, just calculate the desired k-point (delete all others from case.klist) with lapw1, then run lapw2 with an energy range as desired (-all Emin Emax; usually Emax=EF; use eg. TEMP, but not TETRA in case.in2). With the resulting case.clmval file you plot densities in lapw5 as usual.