exercises:2014_ethz_mmm:bs
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionLast revisionBoth sides next revision | ||
exercise:bs [2014/05/22 12:54] – pshinde | exercise:2014_ethz_mmm:bs [2014/10/15 13:35] – oschuett | ||
---|---|---|---|
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 47: | Line 47: | ||
**Non-Self-Consistent Field (NSCF) calculation: | **Non-Self-Consistent Field (NSCF) calculation: | ||
- | 7. For density | + | In non-self-consistent calculation, |
+ | |||
+ | a) For finite geometries (e.g. molecules), where a single k-point (centre | ||
+ | |||
+ | 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 " | ||
Line 54: | Line 60: | ||
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 120: | Line 126: | ||
$ gnuplot plot_band.plt | $ gnuplot plot_band.plt | ||
- | {{ : exercise:Graphene-bands-reference.png? | + | {{ Graphene-bands-reference.png? |
exercises/2014_ethz_mmm/bs.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1