Re: [SIESTA-L] Parallel-instalation

Hi Dr Shin , I send you join to this mail a Mini-HowTo I wrote in order to run Siesta v2.0 using mpich on an intel P4 blade center. I hope it will help you. -- Sébastien Le Roux Doctorant LPMC UMR 5617 CC003 Université de Montpellier II Place

Re: [SIESTA-L] Parallel-instalation

Hello Users of Siesta I am using sietsa 2.0 in serial without any problem. Now I want to use siesta 2.0 in Parallel. Please guide me how to use it and what are the steps to be foolowed for the successful instalation and runnig the siesta. I will be very thnkful if every one share their

[SIESTA-L] K Band Points

hi siesta user, In the Vibra directory, there is a file for si54.fdf, in which they specify the band lines as 1 2.00 2.00 2.00 \Gamma 15 2.00 0.00 0.00 X 25 0.00 0.00 0.00 \Gamma 20 1.00 1.00 1.00 L 20 2.00 0.00 0.00 X 15 2.00 1.00 0.00 W 20 1.00 1.00 1.00 L can anybody

[SIESTA-L] about the definition of energy reference point

Hello, Can somebody tell me which subroutine defines the energy reference point? I want to compare the different calculation results which directly relate with energy. Your help is greatly appreciated, David

[SIESTA-L] Band line automatically

hi siesta users, Can i get the band lines automatically, by giving some input in *.fdf file. I ask that because, in LMTO ( which is also an ab-initio calculation method), by giving only the space group we got the bandlines

[SIESTA-L] siesta on itanium error

hi siesta users i am trying to run siesta on an itanium machine. I have used intel (ifort) complier and mkl libraries,The compilation does not show any error but on running siesta i encounter the following error. ../siesta/siesta-2.0/Src/siesta relax_cu.fdf relax_cu.out [1] 30637

Re: [SIESTA-L] WriteKBands

You should note the bandlines block in your *.fdf file and then you will get your output band lines in *.bands file. BandlinesScale pi/a %block bandlines 1 0.000 0.000 0.000\Gamma 100 0.000 0.000 1.000 Z %endblock bandlines Regardes hi siesta user, when i use