Re: [SIESTA-L] SIESTA on LInux-problem

Hello Siesta users. I am using SIESTA without any problem and I am not very expert in Linux adminstration. I made one computer for siesta and install linux on it and then compiled siesta without any problem. I also installed f90/95 compiler for fortran. It alos works well, but I found that

Re: [SIESTA-L] Murnaeghan’ EOS for noncubic structure

Hello!! Can we fit the volume of Tetragonal structure (or any noncubic structure) to Murnaeghan’ EOS. I used the experimental a and c/a and then I did calculations for E (V). I wonder will it give me correct volume and bulk modulus etc if I use Murnaeghan’ EOS (i.e. muri_fit.f) Furthermore, I

Re: [SIESTA-L] Tetragonal structure optimization

Hello SIESTA users. I want to optimize the lattice parameters of a tetragonal structure (TiO2) i.e. a and c/a ratio. I know SIESTA can optimize it, but I want to do it manually i.e. total energy vs a and c/a. I want to follow the following steps. 1. First optimized a for fixed

Re: [SIESTA-L] Procedure for Elastic Constants calculation

Hi I also posted the same question, but I didn't get any answer from the group. we will be thankful, if some one shares his experience/knowledge that how to calculate the elastic constants. Thank you Mic Sharat Chandra [EMAIL PROTECTED] wrote: Dear Siesta Users I want to know if

Re: [SIESTA-L] Quantum Dots and SIESTA

Hello Siesta users Can some one guide me how to do calculations for Quantum Dots using SIESTA or any ab initio methods. For Bulk,surface,Molecule,Wire we used some boundry conditions but I have no idea how to deal with quantum dots which is considered to be zero dimensional material. let

Re: [SIESTA-L] Basis-Optimization

Hello sieste users As I know the important thing for siesta is good basis and PP. We can generate good PP but how can we optimise basis. In siesta-2.0/Tutorials/Bases/Ti it is mentioned in REAME file that The file Ti.fdf is the product of an optimization procedure, which finds the best

Re: [SIESTA-L] Rho-problem

Hello I am using rho2xsf, a script to transform 3-dim grid function written by Written by Andrei Postnikov Wehn I run and give the required information i.e system name etc) at the end I always get this message Error reading function values on the grid Does any one has a

Re: [SIESTA-L] Pseudopotential wanted

Hello Siesta users Does any body has good GGA pseudopotentail and Basis of Be,O,Al,Si. Thank you. Mic. __ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com

Re: [SIESTA-L] Bandgap-problem

Hello Siesta users I am calcuting the band gape of C nannotubes. The band gap (~4eV) which I calculated from Band plot is in agreemnet with other calculations. but when I plot the Density of sates, it shows smaller band gap (3.0 eV ). Why I have such differences in the band gap values.

Re: [SIESTA-L] BN-nanotubes-problem

Hello SIESTA users I am doing some calculations on BN(Boron Nitride) nanotube(5,5) which is semiconductor. I am using 20 atoms with in GGA. During the CG relaxation I found that the Nanotube structure is converged to Ring shaped structure. Please see the attached outfile of my

Re: [SIESTA-L] MD-calculation

Hello Dear users I am trying to find the Eqlubrium volume of my system. I found it from total enery calculations . now I want to find it again using MD-CG methohs. I have started my calculations on Start of run: 9-OCT-2006 18:46:33 and still it is running (october 22). this 8 atom

Re: [SIESTA-L] interna coordinates

Dear all I am doing calculations on Si, to find the equlibrium lattice constant and internal coordinates. I used MeshCutoff MD.TypeOfRun cg MD.NumCGsteps100 MD.MaxCGDispl 0.1 Ang MD.MaxForceTol0.005 eV/Ang MD.VariableCell true 150.0 Ry I just

Re: [SIESTA-L] Differiental equation of SIESTA

Hello Can any one tell me that which method(methods) is(are) used for the soloution of Kohn-Sham and other diffireinal equations used in SIESTA. Thank you Manthos Papadopoulos [EMAIL PROTECTED] wrote: test message - Talk is

Re: [SIESTA-L] Basis question

Hello Siesters I have a question related to Basis (SZ,DZ etc). If I am doing some calculations and I dont generate my own basis functions and just mention DZP or SZP etc in Siesta inputfile then siesta will automatically generate the basis using the default values. Is it right way to use

Re: [SIESTA-L] S and H matrices

Hello M.Sairam Swaroop Would you like to tell me why do we need these matrices bcos I never used it. As for as the physical meaning of overlap and Hamaltonian, I know it but I dont know that when, and why we need these matrices and what can we do with it if we get (read) it from SIESTA

Re: [SIESTA-L] A suggestion to all chinese users

Hello Dr.Wu Rongqin Thank you Dr Wu for your suggestions but I would like to add something to your comments. I think SIESTA is independent of users and it doesn¡¯t care who uses it. I believe students always have some problems, it might be very basic for some someone but it may be difficult

Re: [SIESTA-L] Surface Energy

Hello Siesta Users I want to know how we can we calculate the surface energy. I am doing calculations on zinc blende PtN. I have Pt terminated and N terminated surfaces, how I will know that which surface is energetically favorable.The number of layers are different in each case. Can any

Re: [SIESTA-L] Relaxation factors

Hello I am relaxing the atomic cordinates of Molecules usig CG. I converged the calculations for different CuoffMesh and I think I dont have to convege for K-points bcos I am dealing with Molecules. But I want to know what are the other factors which can affect the relaxation of Atomic

Re: [SIESTA-L] DOs of molecules

PROTECTED] http://www.home.uni-osnabrueck.de/apostnik/ --+ On Tue, 4 Jul 2006, Michael Shin wrote: | Dear Siesta users | I am doing some calculations on Carbon atom using GGA as well as LDA. For Basis I used DZP and MeshCutoff 150. Ry. | I used spinpolarized calculations

Re: [SIESTA-L] DOs of molecules

Dear Siesta users I am doing some calculations on Carbon atom using GGA as well as LDA. For Basis I used DZP and MeshCutoff 150. Ry. I used spinpolarized calculations and at the end I got some strange result i.e its shows that Total Spin1= 3 and Total Spin2=1 Is it means that

Re: [SIESTA-L] [SIESTA-] Nanotubes cordinates-broadening

in Crystal maker or Chemcraft.Using Chemcraft you can add atoms or chains. regards Kugan Michael Shin [EMAIL PROTECTED] wrote: Hello Users I read many artcicle about tranition metal(TM) or other element filled Nanotubes i.e [EMAIL PROTECTED] I know there are some

Re: [SIESTA-L] [SIESTA-] TM filed Nanotubes cordinates

Hello Users I read many artcicle about tranition metal(TM) or other element filled Nanotubes i.e [EMAIL PROTECTED] I know there are some softwares which can generate the atomic cordinates of Nanotube. I dont know how we can find the atmic cordinates for Fe filled Nanotubes, bcos Fe may

Re: [SIESTA-L] Nanotube-Relaxation

Hello Users I want to find the relax atomic coordinates of (5,5) Nanotubes and I did some calculations on Carbon nanotubes (5,5) using CG for atomic relaxation. After calculations I got relaxed atomic cordinates. I used DZP,DZ, SZP and SZP basis which was generated by SIESTA, but the Relax

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