exercises:2014_ethz_mmm:bs
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exercise:bs [2014/05/20 08:28] – 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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$ 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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$ grep “Fermi energy” | $ grep “Fermi energy” | ||
- | 6. Move the mol.save directory to scf-mol.save. The scf-mol.save is required for ' | + | 6. Copy the mol.save directory to scf-mol.save. The scf-mol.save is required for ' |
- | | + | |
- | 7. For density | + | |
+ | **Non-Self-Consistent Field (NSCF) calculation: | ||
+ | |||
+ | 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 " | ||
8. and then use dos.in input file to get the density of states from -20 to 10 eV. | 8. and then use dos.in input file to get the density of states from -20 to 10 eV. | ||
$ bsub -n 4 " mpirun dos.x < dos.in > DOS.out " | $ bsub -n 4 " mpirun dos.x < dos.in > DOS.out " | ||
- | First column of " | + | First column of " |
+ | |||
+ | {{ : exercise: | ||
9. For band structure calculation, | 9. For band structure calculation, | ||
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{{ : exercise: | {{ : exercise: | ||
- | |||
- | {{ : exercise: | ||
13. Before going for the different k-grid please delete all mol.save directories. | 13. Before going for the different k-grid please delete all mol.save directories. |
exercises/2014_ethz_mmm/bs.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1