Installation Instruction for SIESTA v 3.1: 1. Extract the siesta3.1.tgz file to your home directory.

Here I shall give an example of my system. I have extracted my files to /home/fiasco/temp.. Where fiasco is my user name and temp is folder I have created to avoid confusions. 2. Now navigate to the Obj folder in the siesta folder which has been extracted. By using the command cd siesta/Obj. Where siesta3.1 is the folder which I have extracted. 3. Now to run the setup we give the command sh ../Src/obj_setup.sh now the program will run for a while 4. Now after the compiling of obj_setup.sh we will configure the setup. The configure file will create the required paths for the libraries and generates the make files. For which we have to navigate to the Src folder by using cd ../Src give the command ./configure which will configure the files. 5. After which the configure will generate arch.make file which is to be copied to the Obj folder for which we give the command cp arch.make ../Obj . 6. Now navigate to the Obj folder by using the command cd ../Obj. and enter make in the terminal. This will install siesta on your system. 7. Now siesta is generated and compiled. In order to make siesta available we can copy it to usr/local/bin so that it will be easy to use the program. We do this by giving the command cp /home/fiasco/temp/siesta/Obj/siesta /usr/local/bin. Where fiasco is my user name and temp is the folder where I have extracted siesta3.1.you can do the same for your username. 8. Which is the final step for installing siesta. You can check it by using the command which siesta which should show /usr/local/bin 9. Note: dont use root until and unless asked for. Do the installation process as a normal user. For running the program. 1. The input file for siesta is .fdf file. This can be written using gedit/kwrite and saving the document with a .fdf extension. 2. Suppose you have written an input file say for CdO as CdO.fdf, and saved it in a folder say Temp1 in the siesta folder, in order to execute the file we have first navigate to the folder where the file is present, i.e. cd /home/fiasco/temp/siesta/temp1. Now we will execute the command siesta <CdO.fdf>CdO.out in the terminal which will run the siesta program on the system. 3. In order to see the set of instructions that are being run in the terminal we can give only siesta <CdO.fdf 4. In order for the program to run we need to have the pseudopotentials of all the atoms present in the program. These pseudopotentials can be downloaded from siesta website. These potentials are to be present in the same directory where the .fdf file is present. i.e. for example for CdO.fdf we have two atoms Cd and O therefore the pseudopotentials of both the atoms are to be present in the same folder as that of CdO.fdf i.e., /home/fiasco/temp/siesta/temp1. These pseudopotentials to be downloaded are to be present in .psf format.