Re: [SIESTA-L] U pseudo

Dear Marcos, Thanks very much for your reply and suggestions. I have set up the slots for nlcc but still I got the same problem. Basically, I don't get any SCF convergence and the forces upon the atoms are quite large. I am testing it on the UO pair (I attached you my INPUT file here).

[SIESTA-L] A magnetic structure going nonmagnetic

Hi everybody, I have a somewhat awkward question. I'm relaxing a structure that is supposed to be magnetic. This means, a SCF run with a broken initial spin symmetry gives a nonzero magnetic moment. But then, after some relaxation steps (unfortunately, SIESTA only outputs the magnetic moment at

Re: [SIESTA-L] Atomic forces

Hi, I've installed XCrysDen on Windows under cygwin. It works fine but it really had some problems installing. I had to use compiled binary. Also you have to have installed Tcl/Tk (this is a separate package for Windows http://www.activestate.com/Products/activetcl/) and OpenGL (Mesa) - I

[SIESTA-L] rho2xsf

Dear Zubaer, About compiling f files in SIESTA/Util/Contrib/APostnikov/*.f .. i do not get any error. But rho2xsf conversion is not going properly. it is prepairing file *.xsf but when i try to view it using xcrysden it gives error in .xsf file. So somthing is wrong somewhere.

Re: [SIESTA-L] Atomic forces

Dear Zubaer, I have installed xcrysden in linux machine so dont have any idea in windows. But when i was installing it, it gives me lots of errors and i was not able to install it. Then i choose pre compiled version with all library include which are needed by xcrysden and installed it