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Possible to install VASP(Part 1) In this tutorial, we will go through the process of installing VASP (Vienna Ab initio Simulation Package) on a Linux-based operating system. Step 1: Download VASP The first step is to download the latest version of VASP from the official website. You will need to create an account to access the download page. Step 2: Check system requirements Before proceeding with the installation, make sure your system meets the minimum requirements for VASP: - Linux operating system - Intel or AMD processor - At least 2 GB of RAM (recommended 8 GB or more) - At least 4 GB of free disk space Step 3: Install required packages To run VASP, you will need some additional packages installed on your system. These packages include BLAS, LAPACK, FFTW, and MPI. To install these packages on Ubuntu, you can use the following command: sudo apt-get install libblas-dev liblapack-dev libfftw3-dev libopenmpi-dev For other Linux distributions, use the appropriate package manager to install these dependencies. Step 4: Extract VASP Once you have downloaded the VASP package, extract it to a desired location on your system. You can use the following command to extract the tar file: tar -xf vasp.X.X.tar.gz Replace X.X with the version of VASP you have downloaded. Step 5: Compile VASP In the extracted VASP directory, you will find a makefile and a makefile.include file. Open the makefile.include file and set the variables according to your system configuration. You can also use the default values if you are not sure. Next, make sure to have the correct compiler set in the makefile. By default, it is set to Intel compiler, which is suitable for most systems. To check the available compiler options, you can use the command: ls /usr/bin | grep mpiifort If the output is empty, it means you don’t have the Intel compiler installed on your system. In that case, you can use the GNU compilers by setting the CC and FC variables in the makefile.include to “mpicc” and “mpif90” respectively. To compile VASP, use the command: make This command will create an executable named “vasp_std” in the VASP directory. Step 6: Test VASP You can run a test calculation to see if VASP is working correctly. In the VASP directory, navigate to the “test” folder and run the script “runvasp_std.sh” using the command: ./runvasp_std.sh If the test calculation finishes without any errors, it means VASP is installed and working correctly on your system. In the next part of this tutorial, we will discuss how to set up VASP for simulation and run a simple calculation.