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 13:03] – pshinde | exercise:bs [2014/06/10 00:34] – dpasserone | ||
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$ 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: | ||
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**Non-Self-Consistent Field (NSCF) calculation: | **Non-Self-Consistent Field (NSCF) calculation: | ||
- | In non-self-consistent calculation, | ||
- | 1) For finite geometries (e.g. molecules), where a single k-point (centre of BZ) is sufficient, the simple way is to perform | + | In non-self-consistent calculation, the potential is constructed from some “input” charge density |
- | 2) For periodic | + | a) For finite |
- | 7. For density of states calculation, we need dense k-grid. Therefore, do the non-self-consistent calculation using the input file " | + | 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, do the non-self-consistent calculation using the input file " | ||
$ 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