Re: [SIESTA-L] k-point shift

Dear Siesta User, I am making some calculation on a slab. I enter a Monkhorst Pack grid that generates 40 k points and it is suggested to think of shifting this k-point by the program as the following lines from the .out file suggest it. I am a bit puzzled by this k-point shifting. To my

[SIESTA-L] Projected density of states

Hello siesta users, I have a question on Projected density of states plot. I am doing SrRuO3 calculation in perovskite structure. Now I want find the pdos, but the Sr and Ru both have 5s and 4d orbital common... So if i want only 5s state of Sr atoms, then what I have to set in

Re: [SIESTA-L] Fwd: crystal energy calculation

Thanks so much for replying me. Regarding the GaN you have said, taking a bigger unitcell means forexample having 4 unit cells with 16 atoms, or the unit cell still has 4 atoms and we just increase the length of the cell? also, in GaN forexample again we have 2 Ga and 2 N in the unit cell,

Re: [SIESTA-L] Fwd: crystal energy calculation

Hi, ... also, in GaN forexample again we have 2 Ga and 2 N in the unit cell, right, so how could I mention the basis I have for Ga as an example, because I have only mentioned the ghost atom with a negative sign of atomic number? All in all, how could I have a real Ga and a ghost Ga basis? ...

[SIESTA-L] xyz format input problem

Hello all, I have just started using Siesta. I am attaching my input file. My system is basically an organic molecule with gold clusters on either side (27 atoms in total) and I want to do a PDOS calculation for this. Now, the problem is that the siesta does not like my input file. I get an error

Re: [SIESTA-L] xyz format input problem

Dear Sridhar In your file the number of atoms is 27 NumberOfAtoms 27 but in the block AtomicCoordinatesAndAtomicSpecies there is only 25 atoms Best regards Ramiro Cardona 2009/2/13 Sridhar Neelamraju neelamraju.srid...@gmail.com Hello all, I have just started using Siesta. I am

Re: [SIESTA-L] xyz format input problem

Hello Sridhar You have 25 coordinates. Javad On Fri, 13 Feb 2009, Sridhar Neelamraju wrote: Hello all, I have just started using Siesta. I am attaching my input file. My system is basically an organic molecule with gold clusters on either side (27 atoms in total) and I want to do a PDOS

Re: [SIESTA-L] xyz format input problem

Thank you. I realise the rather juvenile mistake. All seems to work fine now. Thanks Sridhar 2009/2/13 Javad Hashemi j...@fyslab.hut.fi: Hello Sridhar You have 25 coordinates. Javad On Fri, 13 Feb 2009, Sridhar Neelamraju wrote: Hello all, I have just started using Siesta. I am

Re: [SIESTA-L] ForceTol for each atom

When you set LongOutput .TRUE. the forces will appear in the standard output file for each cycle. Also see the WriteForces input flag in the manual (Otput files/Standard output) Regards, Ulrich. For geometry relaxation we will define the MD.MaxForceTol to certain value such as

Re: [SIESTA-L] ForceTol for each atom

kind of helpful, thank you On Fri, Feb 13, 2009 at 10:32 AM, Ulrich Biedermann biederm...@mpie.dewrote: When you set LongOutput .TRUE. the forces will appear in the standard output file for each cycle. Also see the WriteForces input flag in the manual (Otput files/Standard

[SIESTA-L] .sot extention

Hi everyone, Until now I had used xcrysden as a tool of visualization. But Now, I want to shift to gdis. I would like to know how I can have the file extension of sot. Regards, Julie.. siest...@listserv.uam