[SIESTA-L] Negative Frequency in molecule Boron 2(B2)

Dear Siesta Users, Before I calculate B2 structure, I did calculation of H2 and O2, which both give physical reasonable frequencies. However, when I calculate B2 structure, even use same input .fdf file with little change, I got some negative frequency. I did it in this way. I put the B2 mol

Re: [SIESTA-L] parallel compilation

Hi there, When compiling in parallel with the option --enable-mpi in the configure, is it mandatory to add the blacs and scalapack libraries??? I am getting the following messages when doing the configure: -- configure: Don't know how to compile with BLACS - edit arch.make by hand checking if

Re: [SIESTA-L] parallel compilation

Thanks a lot Jan, That removed the problem with mpi but now I am getting the following errors: cdiag.o: In function `cdiag_': cdiag.F:(.text+0x392): undefined reference to `descinit_' cdiag.F:(.text+0x956): undefined reference to `blacs_gridinfo_' cdiag.F:(.text+0x973): undefined reference to `in

Re: [SIESTA-L] parallel compilation

Hi, I'm quite new to siesta too, but when I compiled it in parallel version, I used the --enable-mpi option with configure. It than ran some tests, if all libraries and compilers were working and stated errors or things I had to add manually in the arch.make-file. Dont know, if this helps.

[SIESTA-L] parallel compilation

Hi there, I am trying to compile version siesta-3.0-rc2 in parallel unsuccessfully. In the Obj/ folder I am doing ../Src/obj_setup.sh and then I am running ../Src/configure FC=mpif90 FCFLAGS=-O2 FPPFLAGS=-DMPI. In the arch.make I get the MPI_INTERFACE is blank. If I do make as it is I get the foll

Re: [SIESTA-L] How to include a "Drude term"?

Hi Lin Xiao, At the command line, you must type only: optical without the  Do you want to include a Drude term? >  This is typically needed for metals >  if yes: enter 1, if no: enter 0 and you may enter 1. Cheers, Marty On 12 January 2011 21:52, lin xiao wrote: > Dears, > I'm using the op

Re: [SIESTA-L] How to calculate vibrational frequencies of moleculewithSiesta program?

I have vibra package in siesta package. Let me know the command lines to run Siesta in ubuntu or on window with cygwin environment. thanking-you On 13 January 2011 16:22, jane alam wrote: > Thank-you > How to i get vibra package? > > > On 13 January 2011 13:39, Javier Junquera wrote: > >> >> De

Re: [SIESTA-L] How to calculate vibrational frequencies of moleculewithSiesta program?

Thank-you How to i get vibra package? On 13 January 2011 13:39, Javier Junquera wrote: > > Dear Jane: > > You can also take a look at: > > http://personales.unican.es/junqueraj/ > > And follow the links: > > Teaching > Metodos Computacionales... > Hands-on sessions > Computing vibrational proper

Re: [SIESTA-L] How to calculate vibrational frequencies of moleculewithSiesta program?

Dear Jane: You can also take a look at: http://personales.unican.es/junqueraj/ And follow the links: Teaching Metodos Computacionales... Hands-on sessions Computing vibrational properties of materials There you will find a complete tutorial to compute phonons with Siesta. The example is made