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QuantumEspresso_Examples
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quantumespresso_examples's Introduction
Calculation of bond length and dissociation energy
- pw.x 'relax'
- pw.x 'scf'
Calculation of bond length and bond angle
- pw.x 'relax'
calculation of crystal constant and density
- vc relax
calculation of band gap by using DOS calcualtion
- pw.x 'scf'
- pw.x 'nscf' : to get more precise Fermi energy
- dos.x
Calculation of band gap by using k-path
- pw.x 'scf'
- pw.x 'nscf'
- pw.x 'bands'
- bands.x
- plotband.
- pw.x 'scf'
- ph.x
- pw.x 'scf' : scf calculation
- ph.x : calculation of dynamical matrices on q-vector in reciprocal space
- q2r.x : calculation of interatomic force constants in real space (Fourier transform of the output from ph.x)
- matdyn.x : calculation of phonon frequency at any given list of q-vectors (get DOS of dispersion)
Si(100) surface reconstruction structure
- pw.x 'relax'
Calculation of NH3 inversion energy
- pw.x 'relax'
- neb.x
- pw.x 'vc relax'
- pw.x 'scf'
- pw.x 'nscf'
- dos.x
- pw.x 'scf'
- pw.x 'nscf'
- pjofwfc.x : projects wavefunctions onto orthogonalized atomic wavefunctions, calculates Lowdin charges, spilling parameter, projected DOS
- sumpdos.x : Integrating PDOS you will get number of electrons for that particular state.
Collinear : Calculation of spin-polarized magnetization in iron crystal
- pw.x 'vc relax'
- pw.x 'scf'
- pw.x 'nscf'
- dos.x
Noncollinear : Calculation of non-polarized magnetization in iron crystal
- pw.x 'scf' (noncolin = .true.)
Calculation of adsorption spectrum of benzene molecule
- pw.x 'relax'
- pw.x 'scf'
- turbo_lanczos.x
- turbo_spectrum.x
TMS reference : Chemical shift using GIPAW
- pw.x 'scf'
- gipaw.x
Benzene : Target molecule
- pw.x 'scf'
- gipaw.x
Calculation of graphene band gap
- pw.x 'vc relax'
- pw.x 'scf'
- pw.x 'nscf'
- pw.x 'bands'
- bands.x
- plotband.x
no U : Standard DFT calulation
- pw.x 'scf'
- pw.x 'nscf'
- dos.x
add U : Using DFT+U method
- pw.x 'scf' (lda_plus_u = .true.)
- pw.x 'nscf' (lda_plus_u = .true.)
- dos.x
quantumespresso_examples's People
Contributors