Re: [SIESTA-L] orderN problem

The problem is probably that you have some old DM file into your directory and are using the DM.UseSaveDM = true . Regards Ney 2009/6/30 shihitwh shihi...@163.com Dear users, I use the orderN to calculate a system of containing 300 atoms. At the begging of the program, it shows that:

Re: [SIESTA-L] TranSiesta

I dont think is wise using expressions like stupid blackbox in any scientific forum. On Mon, Jun 29, 2009 at 3:55 PM, lan haiping lanhaip...@gmail.com wrote: I donot think it is wise to advertise a stupid black box . On Mon, Jun 29, 2009 at 8:51 PM, Markus Kaukonen

Re: [SIESTA-L] lattice parameter of GGA

Well ... I dont have much information about your system ... Is it a molecule? Or a polymer maybe? Anyway ... I dont know if it makes much sense calculating organic solids with GGA. The solid state in such materials is highly dependent on dispersion interactions like van der walls and london

Re: [SIESTA-L] SIESTA School Announcement

Hi people I've sent my subscription on friday and have not received any confirmation or refutation up till now. can anyone help me? Cheers Ney 2009/4/30 Padilha padi...@if.usp.br Dear Jose A. I would like to know if this version 3.0 of the siesta code will have the implementation of the

Re: [SIESTA-L] SIESTA School Announcement

Hi all Are you goint to release the version 3.0 in this scholl. Better asked: when are you goint to release the 3.0 for every body? Im very interrested in this version with electronic transport calculations!! Kind regards NH On Fri, Apr 24, 2009 at 7:32 AM, Jose A. jose.torres.alo...@uam.es

[SIESTA-L] How can I get the Parallel version!?

Hallo Friends!? It maybe a dummy question ... but... Is the distribution 2.02 only for serial calculations or the parallel version is already included in the code and I just need to find the right way to compile it?! Thx everybody

Re: [SIESTA-L] Hess's law

If you have correwctly calculated all intial and finals states the answer is yes! On Fri, Jan 16, 2009 at 10:02 PM, Roberto Veiga roberto.ve...@ymail.comwrote: Hello, if I have a substitution reaction as follows: AB+CD--AC+BD and I calculate the four systems isolated with Siesta, can I

Re: [SIESTA-L] Hess's law

in the entropy. It is not that easy, I guess... Roberto -- *From:* N H neyh...@gmail.com *To:* SIESTA-L@listserv.uam.es *Sent:* Friday, January 16, 2009 10:11:41 PM *Subject:* Re: [SIESTA-L] Hess's law If you have correwctly calculated all intial and finals

Re: [SIESTA-L] URGENT (supercell for bulk)

Dear Catrina To perform a bilk calculation you will need a supercell anyway... eventhough it is a 1x1x1 supercell for pure bulk phases or bigger ones for other porpouses. Apart of that the parameters u gave in your mail dosent help that much to help you. The cell parameters for

Re: [SIESTA-L] Strange mpi problem

I've got the same problem when I was trying to compute optical properties even in the serial version ... simply dont know what happens, but the calculation just sleep ... NH On Wed, Aug 20, 2008 at 4:06 PM, Lakee Johnson [EMAIL PROTECTED]wrote: Hello, Dear all, These days, I was trying to

Re: [SIESTA-L] HOW TO INCREASEBAND GAP

Dear Sonia The small band gap u got is a well known problem for DFT calculations, most frequently attributed to the fact that in DFT the exchange functional is not exactly computed ... This problem usually is addressed using the LDA + U schema or mixing your correlation functional mixed with

Re: [SIESTA-L] HOW TO INCREASEBAND GAP

?! Changing the band gap by changing the pseudo potential?! On Tue, Jul 1, 2008 at 2:39 PM, Noah, Meg A [EMAIL PROTECTED] wrote: I've had some good luck with this atm input for Mg: pg Magnesium tm2 4.0 n=Mg c=ca 0.0 0.0 0.0 0.0 0.0

Re: [SIESTA-L] MgO e vs V curve

simple ... u are using MD.variablecell = true .. then every time your final cell goes to the same configuration! Cheers NH On Mon, May 19, 2008 at 12:19 PM, Sonia Mehra [EMAIL PROTECTED] wrote: Dear Siesta Users, Can any one help me in telling that what changes I should make in attached

Re: [SIESTA-L] Overestimation of optimized lattice constant for SmTe

It does not matter with step you use to plot this ExV surface, the result must be the same if you are using the same basis set and so on ... by the way, 4% isent so bad result for a first guess basis, and your Bulk modulus is absolutelly ok ... another think is, try to compare your results with

Re: [SIESTA-L] regarding pseudopotential of U

did u check the format of this file!? For the atom program the format of the input is quite importante! Gruss NH On Mon, Apr 21, 2008 at 1:36 PM, Sonia Mehra [EMAIL PROTECTED] wrote: Dear Siesta Users, I am Attaching the file of U to generate its pseudopotential but I am getting some errors

Re: [SIESTA-L] RE : Re: [SIESTA-L] equilibrium geometrie

An stupid question ... are u sure that its not a problem of your queue system?! ... because tehre is a message stating that your jog was killed after reaching the LSF run time limit ... On Thu, Feb 21, 2008 at 2:52 PM, N H [EMAIL PROTECTED] wrote: Dear Dahbia ... Looks like you dont have

Re: [SIESTA-L] extraction of .pdos with utility of pdos in version 2.0

This is a format overflow in the pdos.f ... i had the same problem here and I've checked that the format controlling this line is I1 instead I2 ... so every time that the program try to write - somenumber a format overflow happens. On Jan 16, 2008 2:48 PM, Alexandre Lebon [EMAIL PROTECTED]

[SIESTA-L] Convergence in surfaces

Hello dears Im facing problems to reach the convergence of a surface ... the energy diferences among the SCF steps goes crazy. When I calculate the same system without vacuum region, everythink is ok ... but when I create the surfaces the SCF goes crazy ... does anyone have some recomendation?!

Re: [SIESTA-L] Influence of basis set

Dears ... Do you really think that 17% of deviations for bulk moduli calculations is some thingh so problematic?! I mean ... and I can be wrong, but the major of experymetal works I know disagree in bulk moduli by even more than 17% ... so, I think that tehre is no point to be scared about such

Re: [SIESTA-L] Problem with optical properties

just reached its end, so this is not an error. But you've better attach the whole input and output. regards, Yurko On 29/10/2007, N H [EMAIL PROTECTED] wrote: Dear Siesta Users I trying to run optical calculations with SIESTA turning the flag Opticalcalculations on, but when

Re: [SIESTA-L] The unit in Siesta

ops... sorry... wrong place! On 10/29/07, N H [EMAIL PROTECTED] wrote: Dear Siesta Users I trying to run optical calculations with SIESTA turning the flag Opticalcalculations on, but when the geometruy optimization get get over the program stop calculating sudently. It dont return any error

[SIESTA-L] Error on runing SIESTA in diferente machines

Dear all At first ... I'm a newbie on solid state physics, so excuse-me for any stupid misunderstandings. A fellow of mine asked me to test the pseudo potentials he had generated for calculating ZnO properties with siesta. By the way, when I try to run the program with a standard basis set the