Re: [SIESTA-L] compile error of parallel version

Hi, Latest version of MKL (10.X) contains scalapack/blacs. Why don't you use it? It has better performance than netlib libraries. Sergey 28.05.08, 20:20, Chol-Jun Yu [EMAIL PROTECTED]: Hello, users, I used really mpiifort for blacs, scalapack, blas, lapack and siesta. Then

Re: [SIESTA-L] LAM SCALAPACK

Cherry,Which fortran compiler do you use? Vasilii is right, it looks like you compiled BLACS using incorrect settings (you can see double underscores in the end of BLACS subroutine, and only one in rdiag). This second underscore comes from BLACS settings (unless you are using g77 compiler). You

Re: [SIESTA-L] Problem using latest mkl

Hi Marcos, If you use new intel fortran compiler ( 8.0) and latest mkl ( 8.0), you don't need to use options like '-lpthread -lguide', they will be loaded by compiler. Most important option you have to use in that case is '-openmp' in LD_FLAGS. sergey Ok, forget it... I just realized that I

Re: [SIESTA-L] Another compilation trouble - or is it?

It is definitely a problem with your compilation. siesta works fine for me on all machines at JSCC. Well, I'm quite sure that the OS on that computer has been reinstalled this spring, so it's unlikely that something is outdated. I'm not sure if the compilation options were exactly the same,

Re: [SIESTA-L] Follow-up on NaN error with parallel version of Siesta 2.0

Hi Derek, Did you try to use scalapack/blacs shipped with CMKL library? sergey Hi everyone, Just a quick follow up on the NaN errors I have been running into with Siesta 2.0. It looks like the error occurs in the cdiag subroutine (cdiag.F) when pzheevd is called to solve the standard

[SIESTA-L] PAO.basis for boron and nitrogen

Dear all, Does anybody have good basis sets for boron and nitrogen? Could anybody share them with me? Thanks a lot, Sergey

[SIESTA-L] using Nose options

Dear Siesters, I am a little confused when perform MD with Nose thermostat. I put TargetTemperature = 500 K but in output file I see the next behaviour: siesta: Temp_ion = 56.381 K siesta: Temp_ion = 39.006 K siesta: Temp_ion = 251.629 K siesta: Temp_ion = 394.578 K siesta:

[SIESTA-L] pseudopotential for Platinum

Dear Users, Does anybody has a pseudopotential for Platinum? I cannot generate it. Thanks, Salomon __ Do you Yahoo!? The all-new My Yahoo! - What will yours do? http://my.yahoo.com

Re: [SIESTA-L] Pseudopoential Generation of Cd

Dear Michael, If you got your input file from Octopus webcite, you can download a psf file of Cd pseudopotential press button ascii pseudo-potential output in Cd section. Sergey

[SIESTA-L] Denchar

Dear SIESTA users, What is software for charge density visualizing in 2D and 3D mode? Sergey

[SIESTA-L] Ge pseudopotential

Dear Siesta users, I tried to generate Ge pseudopotential. From TM-code I found an example of Ge pseudo: pe Germanium PRB 52 13283 (1995) Ecut ~ 16Ry l=0,1 (maybe 2) as local tm2n=Ge c=car 0.0 0.0 0.0 0.0 0.0 0.0 6 3 4 0 2.00 0.00 4 1 2.00 0.00 4 2 0.00 0.00 2.68 2.68 2.68

Re: [SIESTA-L] What is total energy?

DEar Prof. Soler, Thank you for your reply. Bu I cannot understand: Does SIESTA calculate the real total energy? In most paper I see that authors compare total energy per atom (for example, for carbon) with experimentasl results. How did they obtain it? I checked it dor C-diamond, in the file

[SIESTA-L] What is total energy?

Dear Siesta users, I did some calculations with SIESTA and have some problems with determining of total energy. In main output file the Toatal nergy on first step is -18851,99 eV on last step after full optimization : -18681,67 eV. I got, that last total energy is bigger than energy on

Re: [SIESTA-L] siesta bug on the compaq alpha cluster

Dear Howard, I am also try to compile siesta on Compaq Alpha Linux machine. I have fort compiler, MPICH-GM, CXML. I met your problem with H20 (and anothers ) structures. I changed the FFLAGS on FFLAGS-DEBUG (without any optimizations). It works but bad. I do not know why. If you have some