Re: [SIESTA-L] atom index in non collinear spin

Dear Asa You have to explicitly say all atoms. The polarization is per-atom, and not per-species. regards Lucas On Tue, Apr 7, 2009 at 09:36, asa aravindh mails2...@gmail.com wrote: Dear Ricardo.. Thanks for your reply.. actually what I meant is ,, if all atoms are polarised.. is it enough

Re: [SIESTA-L] GUI

I meant GDIS... which supports (among others) SIESTA (and GULP) input files... On Fri, Apr 3, 2009 at 22:40, Lucas Fernandez Seivane queve...@gmail.com wrote: try GULP On Fri, Apr 3, 2009 at 20:41, Ary Junior aryjun...@gmail.com wrote: Hi all, is there any graphical user interface

Re: [SIESTA-L] GUI

try GULP On Fri, Apr 3, 2009 at 20:41, Ary Junior aryjun...@gmail.com wrote: Hi all, is there any graphical user interface for maintain siesta input files? Thanks very much!!!

Re: [SIESTA-L] charge density problem

Hi Sarah in the block you put the energy gap you want to plot. Therefore, you should run siesta twice and in two separate directories, one in a energy range that just contais the HOMO and another one for the LUMO If they are at HOMO: -3.29089 and LUMO: -3.17099 %block LocalDensityOfStates

Re: [SIESTA-L] charge density problem

that for finding the HOMO and LUMO we should look at the EIG file. Is it the only way to do so? On Sun, Feb 22, 2009 at 7:40 PM, Lucas Fernandez Seivane queve...@gmail.com wrote: Hi Sarah in the block you put the energy gap you want to plot. Therefore, you should run siesta twice and in two

Re: [SIESTA-L] siesta in sunfire solaris

Dear Lamjed I succesfully built siesta in solaris 10 using sun compilers, you can get them at http://developers.sun.com/sunstudio/downloads/index.jsp. Regards On Fri, Feb 20, 2009 at 1:22 PM, Lamjed debbichi lamjed.debbi...@ipcms.u-strasbg.fr wrote: Dear siesta users i would like to install

Re: [SIESTA-L] Obviously poor PARALLEL performance compared toVASP

Dear All Look at the input. Your system is too small to see any benefit from parallelizing over orbitals (default behaviour): initatomlists: Number of atoms, orbitals, and projectors: 64 256 576 * Maximum dynamic memory allocated =16 MB (this is per node, so probably 8*16=128 MB or

Re: [SIESTA-L] negative value for MESH

Dear Swaroop Please look for an .XV file (or maybe a .STRUCT one) to see if the cell sizes you are writing are there (.XV is in Bohr!) all the best lucas On Fri, 23 May 2008, M.Sairam Swaroop wrote: Dear Eduardo After you mentioned i noticed tha the mesh does not change ... i have

Re: [SIESTA-L] Wave function coefficients and overlap matrix

Hi to all What about setting a reasonabla LatticeConstant??? look in out.fdf for LatticeConstant and copy the variable... in case there is no one just set it to something like 8 A, should be enough (but I may be wrong) Regards On Fri, 18 Aug 2006, Weili Wang wrote: Thanks, Dear Rurali,

Re: [SIESTA-L] MaxSCFIterations and calculating DOS

Dear Nichols Set DM.MixSCF1 T Otherwise, no mixing is performed upon restarting so dDmax grows a lot!! See the manual: 'DM.MixSCF1 (logical): Logical variable to indicate whether mixing is done in the first SCF cycle or not. Usually, mixing should not be done in the first cycle, to

Re: [SIESTA-L] symbol lookup error

Dear Weili This problem is not SIESTA related but compiler related. I assume you are compiling siesta with intel fortran compiler. This symbol is part of the libraries of the compiler. Does 'ldd siesta' give any warning? Is the variable LD_LIBRARY_PATH defined? If you do 'echo

Re: [SIESTA-L] Compilation error

Hi to all Take a look at the atom makefile, and change f77 to an appropiate fortran 90 compiler (like the one you are currently using to compile siesta) Best wishes Lucas On Tue, 27 Jun 2006, Chin-Cheng Su wrote: Hi all, In siesta's sub-folder /Pseudo/atom, I got the error message when

Re: [SIESTA-L] Mesh_cutoff

Hi The energy in Siesta is not variational with the mesh. It is absolutely convergent, though (the oscilations in energy decrease with the increasing of the mesh). Take a look at http://arxiv.org/abs/cond-mat/0406424 (Figure 1) for an example with iron Best regards On Tue, 27 Jun 2006,

Re: [SIESTA-L] siesta-1.3

What about writing some shell script such as cat in.fdf | siesta output.o and run it with mpirun? best wishes Lucas P.S.: By the way, it usually is a fault of mpirun and not of the code in question (in this case SIESTA). On Thu, 8 Jun 2006, Jose Luis Rodriguez-Lopez wrote: Dear siesta

Re: [SIESTA-L] Intel fortran compiler mpi1: Error withuse mpi_siesta

Dear Rob Does the file mpi_siesta.mod actually exist in the Src folder? in case it does not, enter in the Src/MPI folder and type make. Does it give any output? Type make pi3 and try to run the program. Does it run? In case the modules cannot be built, what's the output of ifort -V? mine

Re: [SIESTA-L] WriteBands not working

Are you using a block like this? BandLinesScale pi/a %block BandLines # These are comments 1 0.000 0.000 0.000 \Gamma # Begin at Gamma 50 2.000 0.000 0.000 X # 25 points from Gamma to X 20 2.000 1.000 0.000 W # 10 points from X to W 30 1.000 1.000

Re: [SIESTA-L] LDA and GGA pps in same calculation?

In fact, the simulation runs but gives warnings. So if you are asking if SIESTA would run, it will, but the ressults probably would not be very good. Best Wishes # Ph.D. Student Lucas Fernández Seivane Tlf:

Re: [SIESTA-L] Help: SCF not converged

I think the bigger the pulay means a bigger 'average of SCF steps' is taken into account, so the convergence should be quicker... but your mileage may vary... Best Wishes # Ph.D. Student Lucas Fernández Seivane

Re: [SIESTA-L] Parallel Siesta problems

What about doing a wrapper in bash? something like #!/bin/bash cd /home/quevedin/Si-nuevos/lattice/so/5.445 . /etc/profile echo Running siesta cat Si.fdf | ./siesta Best Wishes Lucas Fernández Seivane Universidad de Oviedo Oviedo, Asturias, SPAIN

Re: [SIESTA-L] couple of questions from a novice

SIESTA always uses periodic boundary conditions. There is a default box size, I think it's cubic and its default side must be specified in the manual. You had better specify it explicitly, in whatever shape and size you feel is appropriate. No, if you just put the position of the atoms in

Re: [SIESTA-L] Numerical atomic orbital

Hi alex, I give you a brief report: # Au 0 6 1 01. #(species label, l, n, z, is_polarized, popul) I think these are self-explanatory. Radius Value of the radial part 0. 1.01031937732 0.620708387692E-02 1.01031715705

Re: [SIESTA-L] Pseudopotentials

Have you tried with relativistic pseudos (puttig pbr instead of pbs)? You may also find some improvement. Best wishes # Ph.D. Student Lucas Fernández Seivane Tlf: (+34) 985 102946 # # Departamento de Fisica,

Re: [SIESTA-L] Numerical atomic orbital

Hi Aleksey The output files ORB.something are the radial part of the orbitals (I think you have to multiply them by r**l). Best wishes # Ph.D. Student Lucas Fernández Seivane Tlf: (+34) 985 102946 # #

Re: [SIESTA-L] Compilation flags for ifort

I personally use FFLAGS= -w -mp -tpp7 -xW -O3 -static but your mileage may vary, specially with the -x thing Foi um prazer # Ph.D. Student Lucas Fernández Seivane Tlf: (+34) 985 102946 # # Departamento de Fisica,

[SIESTA-L] About supercells

Hi to all the community In the siesta.F file, when calculating the number of supercells the code is like this: (lines 689-701) C Find required supercell do i = 1,3 mscell(1:3,i) = 0.0_dp if (gamma) then nsc(i) = 1 mscell(i,i) = 1 else

Re: [SIESTA-L] Siesta on Linux -- Is it possible?

Hi to all It is completely posible, in fact the Oviedo group uses it a lot on a 12 PCs cluster (Pentium 4, ethernet100). As a lot of people has noted here, you have to take care to compile all the libraries properly (BLAS, LAPACK, SCALAPACK). As other people has previously told, if you really