exercises:2014_ethz_mmm:bs
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| exercise:bs [2014/05/22 13:06] – pshinde | exercise:bs [2014/05/22 13:10] – pshinde | ||
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| b) For periodic geometries, a high quality DOS might require very fine meshes and for large cells one might need many k-points (depending on the system). Therefore, to save the computational time it is a good idea to calculate the self-consistent charge density with few k-points and then non-self-consistent calculation using fixed self-consistent charge density. | b) For periodic geometries, a high quality DOS might require very fine meshes and for large cells one might need many k-points (depending on the system). Therefore, to save the computational time it is a good idea to calculate the self-consistent charge density with few k-points and then non-self-consistent calculation using fixed self-consistent charge density. | ||
| - | 7. For density of states calculation, we need dense k-grid. Therefore, do the non-self-consistent calculation using the input file " | + | 7. For density of states calculation, |
| $ bsub -n 4 " mpirun pw.x < nscf.in > NSCF.out " | $ bsub -n 4 " mpirun pw.x < nscf.in > NSCF.out " | ||
exercises/2014_ethz_mmm/bs.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1