exercises:2014_ethz_mmm:bs
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| Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
| exercise:bs [2014/05/22 13:06] – pshinde | exercise:2014_ethz_mmm:bs [2014/10/15 12:38] – exercise:bs renamed to exercise:2014_ethz_mmm:bs oschuett | ||
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| Line 9: | Line 9: | ||
| $ module load espresso/ | $ module load espresso/ | ||
| - | 2. Create a new directory and copy all the files from / | + | 2. Create a new directory and download |
| **Self-Consistent Field (SCF) calculation: | **Self-Consistent Field (SCF) calculation: | ||
| Line 53: | Line 53: | ||
| 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