Re: [SIESTA-L] gnubands

dear saswata, gnubands comes with SIESTA, compile file gnubands.f in Utils directory. xmgrace is not a part of SIESTA, but a free program called grace, available from the web. it comes with many linux distros, I have it as a part of my Fedora. On 27/03/07, Saswata Bhattacharya [EMAIL PROTECTED]

[SIESTA-L] gnubands

dear friends, i want to know whether gnubands and xmgrace are two software packages that comes with SIESTA package or not?I have installed SIESTA and it is running nicely but there i dont get access of the software gnubands and xmgrace.mostly i have read that to convert .bands file to .dat

Re: [SIESTA-L] FDF howto's

Vasilii FDF is an independent package on itself developed by Alberto Garcia and Jose M. Soler. If you take a look at the fdf directory within the Src dir of the siesta distribution, you'll get a feel of how to use it, with some sample fortran files. In addition you may want to check

[SIESTA-L] FDF howto's

Dear all, especially, the developers, Could someone briefly explain to me how to work with the FDF format? I'd like to use SIESTA as an external subroutine (I want to implement some simple form of metadynamics), and it seems a nice idea to make the driver program compatible with FDF. Best

Re: [SIESTA-L] how to calculate the values of strain tensor from forces or stress tensor?

If your system is not too large, I'd advise that you determine the relaxed lattice constants from a series of fixed-cell calculations, especially if the system is more or less symmetrical. Although your stresses seem quite low to me, I think that the only way to improve them might be, indeed, to

Re: [SIESTA-L] Restrict geometry optimization

Dear Gali Ádám: I also found the 'routine' of 'GeometryConstraints' in the manual. But it's too brief for me to use it. Would you mind send me some detail information about this trick? 2007/3/27, [EMAIL PROTECTED] [EMAIL PROTECTED]: Dear Yong Liu, The symmetry is NOT included basically

Re: [SIESTA-L] Restrict geometry optimization

Dear Yurko Natanzon, Thank you for your answers, but I'm afraid that it do not work. I have done some calculation as you said. The fdf and output files are attached. For test purpose, the precision of the calculation is very low and only 2 CG steps are performed. After relaxation, the position

Re: [SIESTA-L] Restrict geometry optimization

Dear Yong Liu, The symmetry is NOT included basically in SIESTA. In some simple cases you can use some tricks in which you can still conserve the symmetry during relaxation (using fixed fractional coordinates, etc). In your case these tricks may not work. What you can still do is to use

[SIESTA-L] Restrict geometry optimization

Dear all: I'd like to apply a restrict geometry optimization considering the symmetry of the system, but from the manual I do not find the useful parameters. For instance, How can I fully optimize tetragonal PbTiO3 (P4mm, No.99) which has a=b!=c, Pb(0,0,x1),

[SIESTA-L] Error in Cholesky factorisation in cdiag

Dear All, As I was trying to carry out the test run in the parallel mode for BaTiO3 as given in the Test file of SIESTA, I encounter the following errors: . * Maximum dynamic memory allocated =29 MB Error in Cholesky factorisation in cdiag Stopping Program from Node:0 Error in

Re: [SIESTA-L] problem of compiling parallel siesta with mpich-ifc

Thank you!