jiamingl98 / quantumespresso_examples

QuantumEspresso_Examples

1. H2

Calculation of bond length and dissociation energy

1. pw.x 'relax'
2. pw.x 'scf'

2. H2O

Calculation of bond length and bond angle

1. pw.x 'relax'

3-1. Si_vc_relax

calculation of crystal constant and density

1. vc relax

3-2. Si_bandgap

calculation of band gap by using DOS calcualtion

1. pw.x 'scf'
2. pw.x 'nscf' : to get more precise Fermi energy
3. dos.x

3-3. Si_bandstructure

Calculation of band gap by using k-path

1. pw.x 'scf'
2. pw.x 'nscf'
3. pw.x 'bands'
4. bands.x
5. plotband.

3-4. Si_phonon

Gamma point

1. pw.x 'scf'
2. ph.x

DOS

1. pw.x 'scf' : scf calculation
2. ph.x : calculation of dynamical matrices on q-vector in reciprocal space
3. q2r.x : calculation of interatomic force constants in real space (Fourier transform of the output from ph.x)
4. matdyn.x : calculation of phonon frequency at any given list of q-vectors (get DOS of dispersion)

3-5. Si_reconstruction

Si(100) surface reconstruction structure

1. pw.x 'relax'

4. NH3

Calculation of NH3 inversion energy

1. pw.x 'relax'
2. neb.x

5. Al

DOS

1. pw.x 'vc relax'
2. pw.x 'scf'
3. pw.x 'nscf'
4. dos.x

PDOS

1. pw.x 'scf'
2. pw.x 'nscf'
3. pjofwfc.x : projects wavefunctions onto orthogonalized atomic wavefunctions, calculates Lowdin charges, spilling parameter, projected DOS
4. sumpdos.x : Integrating PDOS you will get number of electrons for that particular state.

6. Fe

Collinear : Calculation of spin-polarized magnetization in iron crystal

1. pw.x 'vc relax'
2. pw.x 'scf'
3. pw.x 'nscf'
4. dos.x

Noncollinear : Calculation of non-polarized magnetization in iron crystal

1. pw.x 'scf' (noncolin = .true.)

7. Benzene

Calculation of adsorption spectrum of benzene molecule

1. pw.x 'relax'
2. pw.x 'scf'
3. turbo_lanczos.x
4. turbo_spectrum.x

8. NMR_gipaw

TMS reference : Chemical shift using GIPAW

1. pw.x 'scf'
2. gipaw.x

Benzene : Target molecule

1. pw.x 'scf'
2. gipaw.x

9. Graphene

Calculation of graphene band gap

1. pw.x 'vc relax'
2. pw.x 'scf'
3. pw.x 'nscf'
4. pw.x 'bands'
5. bands.x
6. plotband.x

10. DFT+U NiO

no U : Standard DFT calulation

1. pw.x 'scf'
2. pw.x 'nscf'
3. dos.x

add U : Using DFT+U method

1. pw.x 'scf' (lda_plus_u = .true.)
2. pw.x 'nscf' (lda_plus_u = .true.)
3. dos.x