Re: [SIESTA-L] triclinic lattice

Dear Chol-Jun Yu, The other, perhaps easier way, is using Wien2k code for making supercel by its supercell program and plot the structure using Xcrysden . The Cartesian coordinates of atoms in unit cell and the Cartesian component of lattice vector will be find in --.xsf file of the Xcrysden.

[SIESTA-L] Tersoff-Hamann approach

Dear all, Could any one let me know if SIESTA could calculate the STM images, using the Tersoff-Hamann approach? If Yes How? Regards, Reza M. R. Benam Visiting Professor, Department of Physics and Astronomy, University of British Colombia, Vancouver, Canada.

[SIESTA-L] WARNING: Qtot

Dear all, I want to calculate the wfs of an Isolated atom. I started with the H which is the simplest one but I got the folowing warning and sudenly the sisesta crashes. Ihave even changed the lattice constant from 2 to 2o Ang but it was not worked. siesta:1 -5.1814 -13.3017

Re: [SIESTA-L] run time error, file m_wxml_text.F90

Hi Anastassia, I am sending the file as an attachment to compare. Cheers, Reza M. R. Benam Visiting Professor, Department of Physics and Astronomy, University of British Colombia, Vancouver, Canada. - Original Message From: Anastassia Alexandrova [EMAIL PROTECTED] To:

Re: [SIESTA-L] Fw: [SIESTA-L] help in band structure

Dear Sonia, You have 5 atomic orbital in your Basis therefore you will get 5 bands. You should change the basis to get more bands. Regards, Reza - Original Message From: Sonia Mehra [EMAIL PROTECTED] To: SIESTA-L@listserv.uam.es Sent: Thursday, April 3, 2008 3:37:25 AM Subject:

Re: [SIESTA-L] ANNOUNCE: LDA GGA pseudo databases

Dear Eduardo, Thank you for for your reply. In fact I made a mistake in downloading Co and i could download it, but the number of 3d electrons in the Psf file was zero (3d 00.00). Is this a problem? Can I simply add 7 electrons to 3d orbital of the downloaded psf file? Thanks, Reza -

Re: [SIESTA-L] ANNOUNCE: LDA GGA pseudo databases

Dear Eduardo, Thank you for this great work for the siesta community. It seems that it is for the non-core-correction(nc) and non-relativistic (nrl). Can we use it for the spin-polarized situation also? Best Regards, Reza - Original Message From: Eduardo Anglada [EMAIL PROTECTED]

[SIESTA-L] PP for Co and W

Dear Siesta Users, I will appreciated it if someone could share a .psf file for Co and W with me . Thanks, Reza Physics and Astronomy Dept., University of British Colombia (UBC), Vancouver, Canada.

[SIESTA-L] psf and input file for Co and W atoms

Hi everyone, I need a proper psf and input file for Co and W atoms. I did not find them in SIESTA web. I will appreciated it if someone could help me about finding the files and send me the response asap . Thanks, Reza