exercises:2014_ethz_mmm:bs
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exercise:bs [2014/05/22 13:04] – pshinde | exercises:2014_ethz_mmm:bs [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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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, | + | |
+ | In non-self-consistent calculation, | ||
a) For finite geometries (e.g. molecules), where a single k-point (centre of BZ) is sufficient, the simple way is to perform self-consistent calculation and then DOS calculation. | a) For finite geometries (e.g. molecules), where a single k-point (centre of BZ) is sufficient, the simple way is to perform self-consistent calculation and then DOS calculation. | ||
+ | |||
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 " | ||
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First column of " | First column of " | ||
- | {{ : exercise:graphene_dos.png? | + | {{ graphene_dos.png? |
9. For band structure calculation, | 9. For band structure calculation, | ||
- | {{ : exercise:Graphene-BZ.png? | + | {{ Graphene-BZ.png? |
$ gcc –Wall kpoints.c –o kpoints | $ gcc –Wall kpoints.c –o kpoints | ||
Line 123: | Line 126: | ||
$ gnuplot plot_band.plt | $ gnuplot plot_band.plt | ||
- | {{ : exercise:Graphene-bands-reference.png? | + | {{ Graphene-bands-reference.png? |
exercises/2014_ethz_mmm/bs.1400763846.txt.gz · Last modified: 2020/08/21 10:14 (external edit)