Input and output files, codes, and scripts used to produce data and Figures reported in:
Evidence of Large Polarons in Photoemission Band Mapping of the Perovskite Semiconductor CsPbBr3
M. Puppin, S. Polishchuk, N. Colonna, A. Crepaldi, D.N. Dirin, O. Nazarenko, R. De Gennaro,
G. Gatti, S. Roth, T. Barillot, L. Poletto, R.P. Xian, L. Rettig, M. Wolf, R. Ernstorfer,
M.V. Kovalenko, N. Marzari, M. Grioni, and M. Chergui
Phys. Rev. Lett. 124, 206402 - Published 20 May 2020
Calculations were performed using the QUANTUM ESPRESSO (QE) distribution (Version 6.4.1),
the YAMBO code (Version 4.2.3), the Wannier90 (W90) code, and the QuantumUnfolding code.
CODES needed to reproduce the data:
1) QUANTUM ESPRESSO (https://www.quantum-espresso.org/download)
pw.x - Self consistent field and band structure calculations at DFT level
bands.x - Post-processing to computes band-related properties.
pw2wannier90.x - Interface between QE and W90
ph.x - Phonon calculation
q2r.x - Post-processing to generate the matrix of force constant in real space
matdyn.x - Post-processing to generate the dynamical matrix at an arbitrary q-point
2) WANNIER90 (http://www.wannier.org/download)
wannier90.x - Wannierization and band structure interpolation
postw90.x - Band structure calculation at an arbitrary k point. Used to compute effective masses.
3) YAMBO (http://www.yambo-code.org/download/)
yambo - G0W0 calculation
ypp - Yambo Post processing. Interfaces yambo with Wannier90 for band structure interpolation
4) Quantum Unfolding (kindly provided by the authors. https://www.sciencedirect.com/science/article/pii/S0010465514004172)
5) frohlich (provided in this archive)
uni_samp_sphere.x - generates a set of q points with given norm |q| and uniformly distributed on a sphere
of radious |q|
frohlich.x - Computes the density of polar coupling. Mainly uses Routines adapted from QUANTUM ESPRESSO,
plus few specific ones for the calculation of the frohlich coupling [Eq.S.12, PRL 121, 086402 (2018)]
CONTENT OF THE ARCHIVE:
CODES
| - *f90 - Fortran code to build the executable frolich.x
| - compile.sh - Script to compile the codes
| - frolich.x - Program to compute the density of polar coupling
|
PWSCF
|** STRUCTURE=(CUBIC, ORTHO)
| |** DFT=(PBE, HSE, PBE0, PBE50)
| | |- dft.scf.in, dft.scf.out - input/output file for pw.x
| | |- dft.nscf.in, dft.nscf.out (only if DFT=PBE) - input/output file for pw.x
| | |- open_grid.in, open_grid.out (only if DFT /= PBE) - input/output file for open_grid.x
| | |- pw2wann.in, pw2wann.out - input/output file for pw2wannier90.x
| | |- CsPbBr3.win, CsPbBr3.wout - input/output file for wannier90.x
| | |- CsPbBr3.eig, CsPbBr3.chk - Output files generated by wannier90.x. Useful for a restart or further postproc using postw90.x
| | |- CsPbBr3_band.dat - Output file generated by wannier90.x. Interpolated band structure along GXSYGZ (as in Fig.S8)
| | |** bands (only if DFT=PBE)
| | |- pbe.scf.in pbe.scf.out - input/output file for pw.x. Self consistent field calculation
| | |- pbe.bands.in pbe.bands.ut - input/output file for pw.x. Band structure calculation
| | |- bands.in bands.out - input/output for bands.x. Post processing
| | |- bands.gnu - output of bands.x. Band structure in a format suitable for plotting.
| | |- job.sh - submission job.
| |
| |** G0W0 (only if STRUCTURE=CUBIC)
| |- pbe.scf.in, pbe.scf.out - input/output file for pw.x. SCF calculation
| |- pbe.nscf.in, pbe.nscf.out - input/output file for pw.x. Non-SCF calculation needed for Wannier90
| |- pbe.nscf_gw.in, pbe.nscf_gw.out - input/output file for pw.x. Non-SCF calculation needed for GW
| |- gw.in, o-FFT160Ry_NGsXp12Ry_band506.qp - input/output file for yambo
| |- ypp.in - input for ypp
| |- pw2wann.in, pw2wann.out - input/output file for pw2wannier90.x
| |- CsPbBr3.win, CsPbBr3.wout - input/output file for wannier90.x. PBE band structure interpolation
| |- CsPbBr3.gw.win, CsPbBr3.gw.wout - input/output file for wannier90.x. GW band structure interpolation
| |- CsPbBr3.gw.eig, CsPbBr3.gw.chk - Output file of wannier90.x. Useful for a restart or further postproc using postw90.x
| |- CsPbBr3.gw_band.dat - Output of wannier90.x. Interpolated band structure along GXSYGZ (as in Fig.S8)
| |- workflow.txt - Details on the workflow to interpolate GW bands.
|
PHONONS
|- pbe.scf.in, pbe.scf.out - input/output of pw.x. SCF calculation at PBE level for the relaxed (atomic positions only) structure
|- ph.scf.in, ph.scf.out - input/output of ph.x
|- q2r.in, q2r.out - input/output of q2r.x
|- CsPbBr2.dyn* - Dynamical matrix (output of ph.x)
|- CsPbBr3_simple.fc - Matrix of force constant in real space (output of q2r.x)
|
pseudo
|** pseudo_no-semicore - pseudopotentials for PBE calculations
|** pseudo_mix - pseudopotentials for Hybrid functional calculations
|** pseudo_gw - pseudopotentials for G0W0 calculations
|
|
FIGURES
|** Fig4
| | - CsPbBr3.dyn1 CsPbBr3_simple.fc - output of the ph and q2r calculations
| | - matdyn_uni.in - input for matdyn.x. Generates files requred for frolich.x
| | - frolich.in - input for frolich.x
| | - dos.dat, dos.gnu - dos and polar dos, output of frolich.x and a gnuplot script to plot the result
| | - epsilon_omega.dat, epsilon_omega.gnu - atomic contribution to the dielectric constant, and a gnuplot script to plot the result
| | - workflow.txt - details on how to reproduce the raw data.
|
|** FigS07, FigS08_left, FigS08_right
| | - *.dat - band structure raw data
| | - plot_band.gnu - gnuplot script to plot the data
|
|** FigS09
| | - perov.pdos* - Projected density of state for the cubic structure at PBE level
| | - pdos.gnu - gnuplot script to plot the data
|
|** FigS10
| | - mass_G*_0.0_conv_*.dat - effective mass at kz-0.0 as a function of the step used to compute the numerical derivatives
| | - plot_conv.gnu - gnuplot script to plot the data
| | - mass_G*_conv.sh - bash scripts to generate the data (see header for more details)
|
|** FigS11
| | - CsPbBr3_simple.fc - matrix of force constant needed by matdyn.x
| | - matdyn_bands.in - input for matdyn.x. Interpolate and calculate phonon freqs. on the given path
| | - CsPbBr3_bands.freq.gp - output of matdyn.x
| | - phonon_bands.gnu - gnuplot script to plot the data
| | - workflow.txt - details on how to reproduce the raw data.
|