Re: [SIESTA-L] Band-Structure Analysis

. Dr Ghous B Narejo, Associate Prof., El Engg, NED University, Karachi, Pak. > Dear Siesta users, > > I am new in using SIESTA. I want to know about Band-structure analysis. > > 1. What are the script that we have to write in fdf file to get the > %20band-structure? >

[SIESTA-L] log in problems with siesta homepage

I could not enter the siesta website. Are you also having same issues. thanks, Dr Ghous

Re: [SIESTA-L] atomic coordinates

Hi Deepak, Thanks for the reply. I will try on that for sure. Regards, Ghous > Hi > > The xyz file created from the Avagadro has all the information. > Open it in text editor and do minor changes so as required for siesta (by > replacing the atomic symbols with the numeric labels) > > -- > r

[SIESTA-L] Pls reply/atomic coordinates

Please advise me about the subjected query as requested in earlier emails. Please send me some tutrial on surfaces with examples if possible. Thanks, Ghous

[SIESTA-L] atomic coordinates

Dear users, I am new to SIESTA as well as LINUX. I request to know a code/method to 1, extract the atomic coordinates (I have VAOGADRO downloaded but not XCRSDEN yet) 2, Plotting charge density? (any code ) Thanks, Ghous

[SIESTA-L] Pls help/atomic coordinates for a sureface/interface

Hi, I have explored that .xyz file can be employed in a .fdf file. I could not find the "atomiccordinates" for batio3 surface Thanks, Ghous

[SIESTA-L] Challenges for a new user of SIESTA

Dear all, I am new to siesta. I am progressing slowly on siesta. I am undergoing following challenges: 1, Pre and post processing software packages: For example XCRYSDEN can not be downloaded on WIN as well as MAC ? 2, surfaces and interfaces: Very small information on siesta site For example i

[SIESTA-L] Polarization results for cubic and tetragonal BaTiO3

Dear all, I tried to compute the polarization for tetragonal and cubic BaTiO3. I was surprised to see very little difference between the computed values as under. Please advise me if anybody knows about that. I expected the polarization to be zero or small for cubic. tetragonal batio3: siesta:

Re: [SIESTA-L] how to find bulk modulus for hexagonal cell

Dear all, Kindlky guide me ho9w to determine the atomic coordinates/position of atoms for the Metal oxide surfaces and interfaces. Thanks, Ghous

Re: [SIESTA-L] atomicCoordinatesAndAtomicSpecies block

Hi, Can you please send me the details about the method to relaise the atomicCoordinates of surface. Thanks and regards, Ghous > Hi > > You can use freeware like Avagadro to build and view structures > -- > regards > deepak > 3rd Year Under Graduate > Electronics Design and Manufacturing > III

[SIESTA-L] atomicCoordinatesAndAtomicSpecies block

Dear all, I request you all to advise me. I do not know how to get the atomic coordinates for bulk or surface. My guess is that the atomic coordinates are extracted from some software and then extracted for SIESTA? Please guide me. Ghous

Andrei Postnikov/Re: [SIESTA-L] Visualization of crystal structure

Hi, Thanks for the email. I am stuck with XCRYSDEN binary/source code availability for mac o/s. Thanks, Ghous > Hi, > concerning xcrysden with Siesta, you can look into > my presentation at the Lyon 2007 Siesta tutorial > > http://www.icmab.es/siesta/documentation/tutorials/Lyon-2007/Postniko

[SIESTA-L] Visualization of crystal structure

Hi all, Thanks for advices. I can get SIESTA output successfully. Now i like to see the crystal structure of he output. I have tried XCRYSDEN but not succeeded. Please advise me about the visualization software. Thanks, Ghous

[SIESTA-L] What is meant by .pseudos pls?

Hi, I did exactly what you have advised. I used .psf downloaded from SIEWSTA website and have got an error message about pseudopotential file missing. Is it because i am not having .pseudos? What is the .pseudos then. Thanks, Ghous > hi  Ghous, >   > if you have download .psf from siesta home

[SIESTA-L] .pseudos vs .psf mystry

Hi all, I spent last night to solve the mystry of .pseudos. I downloaded an other version of SIESTA to check the pseudopotentials also. I tried to run an example (with a pseudopotential) .psf but got an error message again. Please advise. Thanks, Ghous > Hi, > > I am getting this error mess

Re: Re : [SIESTA-L] PLS REPLY

Hi, I am getting this error message if i replace fe.pseudos with fe.psf and compile. Pls advise. Thanks, Ghous ERROR STOP from Node:0 /bin/sh: line 1: 333 Abort trap ../../../siesta 2>&1 > fe.out < ../fe.fdf make: *** [completed_work] Error 134 > Hi > Pseudopotential fil

Re: Re : [SIESTA-L] PLS REPLY

I downloaded Fe.psf and tried to compile the fe.fdf in /tests directory. I replaced fe.pseudo with Fe.psf. I got an error message that pseudo-potential is not found. > yes > > --- En date de : Dim 24.4.11, deepak srinivasan a > écrit : > > > De: deepak srinivasan > Objet: Re: Re : [SIESTA-L]

Re: Re : [SIESTA-L] PLS REPLY

Hi Slimane, Thanks for the reply. I have .pseudoes files in my SIESTA/Obj/tests dirctory which have confused me. I can download a .psf file easily too. Can you send me a set of files: .fdf and .psf and .out files about let us say H. Thanks, Ghous > Hi Ghous > , > if you want generate your o

Re: Re : [SIESTA-L] PLS REPLY

hi Deepak, I have downloaded H.psf from SIESTA. So, i need .fdf file, right? Can you please send me the .fdf, .psf file set for for let us say H. Thanks, Ghous > yes > > --- En date de : Dim 24.4.11, deepak srinivasan a > écrit : > > > De: deepak srinivasan > Objet: Re: Re : [SIESTA-L] PLS

Re: Re : [SIESTA-L] PLS REPLY

Hi Slimane, Thanks for the reply. I am new to SIESTA. I have installed SIESTA and examples are running with a success. Now i like to generate my own input files and pseudopotentials. Querry: Pls advise me: Is pseudopotential file a .pseudos files or .vps file or something else? If it is a .v

[SIESTA-L] PLS REPLY

Hi all, Pls reply me as my querries are not answered by any one yet. Thanks, Dr Ghous

Re: [SIESTA-L] SaveHS tag

Hi all, I have installed SIESTA on my macbook. Pls tell me how to run a job now. Thanks, Ghous

Re: [SIESTA-L] plot bandstructure

Hi, I have got user id and password for SIESTA. I like to install it now. I have macbook. Please advise me the installtion procedure. Thanks, Ghous > Dear all, > > I intend to plot the bandstructure of my system, so I add the following > into > my input.fdf. > > BandLinesScale Recipr

[SIESTA-L] Operating system for SIESTA?

Hi, I like to install SIESTA on PC or MAC. Which is the best option. Thanks, Ghous

[SIESTA-L] Operating system for SIESTA?

Hi, I like to install SIESTA on PC or MAC. Which is the best option. Thanks, Ghous