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Many times we run into the situation which we should calculate iterative. In this case, this bash shell script can be used very helpfully. Here is example script. This script is that we can calculate iteratively changing the value of ISIF in INCAR file. sed "s/ISIF=${prei}/ISIF=${i}/" INCAR > temp means that find the lines with ISIF=value of prei (initial value is defined 1) and change it to ISIF=value of i ( i is changed from 1 to 7 ). So, this bash shell makes it possible to simulate with various kinds of relax conditions. $mpi_cmd -np $num_proc -hostfile $PBS_NODEFILE $lmp_cmd > vasp.log 2>&1 This command is excution command. (This is different according to your cluster environment) if [ "${prei}" -eq 7 ]; then mkdir calculatenum_${i} cp * calculatenum_${i} else prei=${i} cp CONTCAR POSCAR fi Here are the if loop that determines wheter calculated files save or not. Last calculation will be saved. The others is not sa

  This post is basic quantum mechanics tutorial for studying density functional theory. As you know, density functional theory is to solve Schrodinger equation. And here is the first step to get to the Schrodinger equation.   Maybe almost every science or engineering student is very familiar with above picture, which is experimental observation of photon energy of light by Einstein. Photon has a energy only if their energy is bigger than work function W. E = hv - W , h: Plank constant, v: frequency This is closely related to induce operators that consist of Schrodinger equation. and we can re-describe above equation as using modified Plank constant. The reason why energy equation by modified Plank constant is defined is that this representation is much more convenient when we are developing some equations or theories. If you study more and more, you will realize naturally.