Re: [SIESTA-L] bulk modulus?

2005-04-27 Thread Paulo Cesar Piquini
Dear Anatoli, one way to do this is to use 1) use Fractional atomic coordinates as input 2) fix the atomic coordinates using GeometryConstraints block 3) Make several calculations changing the cell size 4) fit the results using the Munarghan equation It works. Paulo Piquini 2005/4/27, Anatoli

[SIESTA-L] bulk modulus?

2005-04-27 Thread Anatoli Korkin
Fellows, Can someone advise how to compute bulk modulus with Siesta? Thank you, Anatoli Korkin __ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com

[SIESTA-L] SIESTA

2005-04-27 Thread navaratnarajah kuganathan
Dear All, I am a new research student working with carbon nanotube .To sample the mesh I followed this procedure. 1).I optimised the unitcell structure with 250 mesh 2).Then I used the optimised coordinates from (1) in my systemlabel.fdf file and set CG=0 ,mesh 200 .This calculation was done

Re: [SIESTA-L] Compilation problem of siesta1.3f1p on 64-bit machine

2005-04-27 Thread Euler
Dear QingGuo you can try Intel compiler  l_fce_pc_8.1.027.tar.gz （4/15/2005）and l_cce_pc_8.1.027.tar.gz（4/15/2005） This version of Intel compiler fixed the bug. I have compiler parallel siesta on Opteron 64 Linux and Em64T Linux by this version. 8.1.027 is more stable ... you can find this