Re: [SIESTA-L] Phonon-DOS

Hei, It might be possible for IR intensities using ase package (https://wiki.fysik.dtu.dk/ase/). Unfortunately the ASE-implementation does not fully support siesta calculation for IR intensities (the calculation of dipole moment is not there for siesta but it should be easy to add). Alternatively

[SIESTA-L] Phonon-DOS

Dear All, Is there any a way to calculate phonon density of states? Karim

Re: [SIESTA-L] phonon calculation

Shi, Yes, I believe you can safely use FC with SolutionMethod = Diag. I haven't tried it, but I haven't come across anything in the manual that says otherwise. Try it! Chris Rowan 2009/6/17 shihitwh : > Dear all, > I want to run MD.typeofrun FC, and my system has 330 atoms. I must use > solution

[SIESTA-L] phonon calculation

Dear all, I want to run MD.typeofrun FC, and my system has 330 atoms. I must use solutionmethod diagon ? Can I use orderN to operate FC ? Best Wishes! Shi

Re: [SIESTA-L] phonon spectrum

Hi, I don't know anything about the Vibra tools, but I guess you can always cheat those tools saying your system is composed of only two atoms. Of course, you also must supply the correct FC matrix for those, extracted from Siesta's *.FC file. Best, Roberto On Fri, 24 Oct 2008, Zhanyu Ni

Re: [SIESTA-L] phonon spectrum

> Dear all, > Is there anyone who has the experience on phonon calculation by siesta? > > I'm trying to calculate the phonon spectrum by siesta. I only want to > calculate the force over two atoms by fixing all the others. It is not quite clear what you are attempting to do. The forces are always

[SIESTA-L] phonon spectrum

Dear all, Is there anyone who has the experience on phonon calculation by siesta? I'm trying to calculate the phonon spectrum by siesta. I only want to calculate the force over two atoms by fixing all the others. In siesta, I can specify this by using MD.FCfirst and MD.FClast, then I have the

[SIESTA-L] Phonon calculation of Pyrite PtN2

Dear Siesta user, I want to do phonon calculation of PtN2 in pyrite structure with 12 atoms per unit cell. I am using LDA functional, with mesh cutoff 30 Ry. I want the phonon dispersion in the entire Brillouin zone of the compound. So before doing the calculation, I have certain queries 1.  Wha

[SIESTA-L] phonon frequency in Vibra

hello siesta users, I am doing the lattice dynamics of c-BN with vibra. I am finding the zone center frequencies. But the frequencies have somewhat low values as compared to experiment. So my questions is how to increase the value of the frequencies. I mean in which parameters the frequ

Re: [SIESTA-L] phonon calculation problem

You can only do O(N) calculations with a 1x1x1 k-point grid in SIESTA. K-point sampling is meaningless here. 2007/4/6, bipul rakshit <[EMAIL PROTECTED]>: hello siesta user, i am doing phonon calculation of platinum nitride in zinc blende phase but while running siesta it gives me the follow

[SIESTA-L] phonon calculation problem

hello siesta user, i am doing phonon calculation of platinum nitride in zinc blende phase but while running siesta it gives me the following error Cannot do O(N) with k-points. Stopping Program from Node: 11 i attach mu input and the output file with this maill please have a

[SIESTA-L] phonon calculation problem

hello siesta user, i am doing phonon calculation of PtN in zinc-blende structure (2 atms) i able to construct supercell with 250 atoms (supercell_1 2,supercell_2 2, supercell_3 2 ) but when i run the siesta command then the following error comes * Spatial decomposition: Cutoff

[SIESTA-L] phonon

Please tell me that how to calculate the spin-orbit interaction. Mynet Email kullanıyor musunuz?Şimdi 5 GB’lik kapasite sunuyor

[SIESTA-L] Phonon dispersion in nanotubes

Hi everyone, I am interested in examining phonon dispersion in nanotubes by using the Vibra package in Siesta. I have been running into problems where vibra crashes and it appears to be due to memory allocation errors related to the large size of the system. Has anyone worked with Vibra on f

Re: [SIESTA-L] Phonon DOS

Dear Andrei Tnaks a lot. Great Help. Regards Sharat Send instant messages to your online friends http://in.messenger.yahoo.com

Re: [SIESTA-L] Phonon DOS

On Wed, 31 May 2006, Sharat Chandra wrote: | Hi | Can any one please tell me how to calculate the phonon DOS using Vibra | module? Has any one developed a code for carrying out the calculation? Hallo Sharat: yes I have a tool to calculate (local) phonon DOS, however it is of limited usefulness:

[SIESTA-L] Phonon DOS

Hi Can any one please tell me how to calculate the phonon DOS using Vibra module? Has any one developed a code for carrying out the calculation? Thanks Sharat Send instant messages to your online friends http://in.messenger.yahoo.com

Re: [SIESTA-L] Phonon Eigenvectors

-- Dear Siesta users and developers, I would like to know if the phonon eigenvectors correspond to real atomic displacements for a given eigenfrequency. Best Regards, Benjamin Soule de Bas ---

[SIESTA-L] Phonon Eigenvectors

Dear Siesta users and developers, I would like to know if the phonon eigenvectors correspond to real atomic displacements for a given eigenfrequency. Best Regards, Benjamin Soule de Bas -- UTS CRICOS Provider Code: 00099F DISCLAIMER: This email message and any accompanying attachments may con

[SIESTA-L] Phonon calculations with Siesta

Dear Siesta users, I just want to share an idea that might be useful if you use Siesta to calculate phonon energies/modes. Doing calculations of phonon energies and electron-phonon couplings I noticed that the numerical problems with using small mesh cut-offs seemed to be localized to the force

[SIESTA-L] Phonon spectrum for Silicon

Dear siesta users and developers, Can somebody help in finding papers that compute the phonon density of state of crystalline silicon with Siesta. Do you have an idea how good is the calculation with LDA compared to experiment ? Thanks