Re: [SIESTA-L] pseudopotential for Platinum
Here's a start pg Platinum tm2 n=Pt c=car 0.0 0.0 0.0 0.0 0.0 0.0 12 4 60 1.00 0.00 61 0.00 0.00 52 9.00 0.00 53 0.00 0.00 2.25 2.25 2.25 2.25 Steve Dr. Steve. Bailey. Lancs. Cumb. IoP Branch Secretary. Department of Physics, Lancaster University, Lancaster, LA14YB, UK. [EMAIL PROTECTED] Tel 01524592844 Fax (01524)844037 - Original Message - From: Sergey Lisenkov [EMAIL PROTECTED] To: SIESTA-L@LISTSERV.UAM.ES Sent: Wednesday, January 26, 2005 3:56 PM Subject: [SIESTA-L] pseudopotential for Platinum Dear Users, Does anybody has a pseudopotential for Platinum? I cannot generate it. Thanks, Salomon __ Do you Yahoo!? The all-new My Yahoo! - What will yours do? http://my.yahoo.com
[SIESTA-L] pseudopotential for Platinum
Dear Users, Does anybody has a pseudopotential for Platinum? I cannot generate it. Thanks, Salomon __ Do you Yahoo!? The all-new My Yahoo! - What will yours do? http://my.yahoo.com
[SIESTA-L] Pseudopotential Charge Density Issue
Hello Everyone, Over the past few months I have been trying to resolve an issue related to the total integrated charge density. I have been trying to create pseudopotentials for Cd and recently Si using the atom program. Atom produces two files AECHARGE and PSCHARGE. Now one of the test conditions of a good pseudopotential is that the total integrated charge density for each wavefunction should agree within a given rc (which means that the pseudopotentail duplicates the correct core charge). According to the Atom manual you can do some basic math and get the total charge as a function of the radius. Then I should be able to simple sum up all the point to Log Der radius. My isues is this it seems that I usully get a total integrated charge desnisty for the pseudopotential case that is 10-13% less than the AE case. They do match at the specified LogDer Radius. Why does this occur? Does SIESTA renormalize the pseudopotentials. If this is so how do you check the pseudopotental for the necessary test condition before performing a run in SIESTA?
[SIESTA-L] pseudo-hydrogen atoms with siesta !!
Dear siesta users, Is there one who got experience of dealing with pseudo-hydrogen atomes (or fractionaly charged atoms) !!! in SIESTA? As I am investigating GaN surfases, I need to saturate some dangling bonds with pseudohydrogens atomes of charge : 1.25e and 0.75e. is Siesta support this kind of atoms? Is ATOM program give ability to create pseudopotentials of pseudohydrogen atoms !!! hope to get answers to my questions !!! best wishes Imad - Découvrez le nouveau Yahoo! Mail : 250 Mo d'espace de stockage pour vos mails ! Créez votre Yahoo! Mail
Re: [SIESTA-L] Plotting spin density from .RHO (non-colinear)
Hi Since we are talking about this I was wondering if there is any package that plots the spin vector (that in principle can vary from point to point) from the files produced in a non-collinear spin calculation with siesta. Any help will be much appreciated. Regards, Carlos.
