Re: [SIESTA-L] running steps

Hi Fatmeh, You can download the Siesta tutorial and manual from the below link:  https://departments.icmab.es/leem/siesta/Documentation/index.html There, you will find detailed steps on how to install and run siesta. Sent from my Samsung Galaxy smartphone. Original message From: f

Re: [SIESTA-L] running steps

Hello fatemeh the run in siesta, depends on the path, if would like you help, first tell when you siesta installed, where your files to do run for it Virus-free. www.avast.c

[SIESTA-L] Workshop in TBtrans + TranSiesta + sisl, Nov. 20-23 - 2018 @ DTU Nanotech

Dear Siesta community, We hereby announce an upcoming workshop related to the tool-suite TBtrans + TranSiesta and its Python offspring, sisl. Our workshop "Multi-electrode nanoscale transport with non-equilibrium Greens functions: From tight-binding to DFT" will be held in Denmark, DTU Nanotec

Re: [SIESTA-L] new version

Dear Fatemah, If you want to use gollum, you should use old versions. But using new versions have always more advances like less bugs and new properties like transport properties with netcdf files.Which property do you want calculate? fatemeh ghorbani , 24 Haz 2018 Paz, 23:00 tarihinde şunu yazdı:

Re: [SIESTA-L] running steps

Dear Fatemeh, Please follow steps in the manual which they are in docs folder. But, I think you may have a problem with arch.make file because the new version has few differences. Make sure you have installed fortran (for linux systems) ant change the name of gfortran.make file in obj folder to arc

Re: [SIESTA-L] running steps

Try this... Download Siesta code from https://departaments.icmb.es/leem/siesta-3.2-pl-5.tgz or siesta-4.1-b3.tar.gz unpack and open folder siesta-3.2/Obj Type: sh ../Src/obj_setup.sh ls ../Src/Sys cp ../Src/Sys/gfortran.make arch.make make Second Step: sudo apt-get install liblapac-dev Edit arch

Re: [SIESTA-L] new version

You should download the suggested siesta version as listed here: https://launchpad.net/siesta Currently this is version 4.0.1. Den søn. 24. jun. 2018 kl. 22.02 skrev fatemeh ghorbani < f.ghorbani6...@gmail.com>: > Hi everyone, > I worked with siesta-2.0.2 six years ago and now I want to start w

[SIESTA-L] optimization

Hello experts, I have been trying to optimize a 2D structure with 3 atoms in the unit cell. I am using CG by varying the cell dimensions. I have optimized the k-points and mesh cutoff. But no matter how many times I try to relax the structure, it is giving a negative phonon frequency at the gamma

Re[2]: [SIESTA-L] Band structure (Silver)

Choose the minimum number of atoms which you can build your whole structure based on lattice vectors. For example the unit cell of graphene in consist of 4 or 2 atoms, phosphorene is 4 and etc Based on your unit cell and the lattice constants calculate the reciprocal vectors. Draw your structur

Re: [SIESTA-L] optimization

Hello again, The system is getting stuck in a local minimum, it seems. How to bring the system to global minimum? Any help is highly appreciated. Thanks in advance. Sunetra. On 25 June 2018 at 10:01, Sunetra Das wrote: > Hello experts, > > I have been trying to optimize a 2D structure with 3