TABLE OF CONTENTS
- 4. Examples
- 4.0 Input Data Specs
- 4.1 Basic Examples
- 11-simple-Si
- 12-scan-Si
- 13-scanpar-Si
- 14-convergence-tests-Cu
- 15-vib-mol-spectra
- 16-hp
- 17-hp-composite
- 1X-data-stack
- 4.2 Plugin Examples
- 4.3 Workflow Examples
- 31-eos-Si
- 32-calcmol
- 33-difden-OAl
- 34-bader-OAl
- 35a-pdos-CaF2
- 35b-pdos-CORh
- 35c-pdos-FeO
- 36a-neb-N2OPd
- 36b-flo-N2OPd
- 36c-sbco-N2OPd
- 36d-neb_vs_flo_vs_sbco
- 36e-neb-refine
- 37-pseudo
- 38-bonding-analysis-CORh
- 4.4 Job Scheduler Examples
- 4.5 Concurrent and Remote Execution Examples
- 4.6 Run Modifiers Examples
- 4.7 Miscellaneous Examples
4. Examples
DESCRIPTION
This section contains several examples that demonstrate how to use PWTK. In the PWTK source package, the examples are located in the examples/ subdirectory.
Examples showing how to specify QE input data in PWTK:
- 01-Si -- pw.x input data for Si-bulk
- 02-Cu -- pw.x input data for Cu-bulk
- 03-N2OPd -- pw.x and neb.x input data for N2O dissociation on Pd(110)-c(2x2)-2L
- 04-CORh -- pw.x input data for CO/Rh(100)-c(2x2)
- 05-clear -- how to clear namelist variables, namelists, and cards in PWTK
Basic Examples:
- 11-simple-Si -- how to run plain pw.x, pp.x, projwfc.x, ph.x, and dynmat.x calculation
- 12-scan-Si -- how to perform pw.x scans over several parameters, such as energy-cutoff, k-points...
- 13-scanpar-Si -- a somewhat better example of convergence tests with results plotting
- 14-convergence-tests-Cu -- shows how to run scans over several parameters and plot the results
- 15-vib-mol-spectra -- shows how to calculate and plot IR + Raman spectra of a molecule
- 16-hp -- how to calculate Hubbard U for antiferomagnetic insulator
- 17-hp-composite -- how to split the Hubbard U calculation over perturbed atoms and q points
- 1X-data-stack -- demonstrates the PWTK's data-stacking mechanism.
Plugin Examples:
- 21-environ -- how to run pw.x with the ENVIRON plugin with PWTK
- 22-artn -- how to run pw.x with the ARTN plugin with PWTK
- 23-oscdft -- how to run pw.x with the OSCDFT plugin with PWTK
Workflow Examples:
- 31-eos-Si -- how to calculate lattice parameter and bulk modulus
- 32-calcmol -- how to perform convenient "molecule in a box" calculation
- 33-difden-OAl -- how to calculate electron charge density difference
- 34-bader-OAl -- how to calculate Bader charges
- 35a-pdos-CaF2 -- how to calculate and plot PDOSes (example #1)
- 35b-pdos-CORh -- how to calculate and plot PDOSes (example #2)
- 35c-pdos-FeO -- how to calculate and plot PDOSes (magnetic system)
- 36a-neb-N2OPd -- how to perform auto-type neb.x calculation
- 36b-flo-N2OPd -- how to perform FLO-type neb.x calculation
- 36c-sbco-N2OPd -- how to use the SBCO workflow
- 36d-neb_vs_flo_vs_sbco -- compares the performance of NEB vs FLO vs SBCO
- 36e-neb-refine -- how to refine a NEB calculation
- 37-pseudo -- how to test pseudopotential and determine ecutwfc & ecutrho
- 38-bonding-analysis-CORh -- how to perform a bonding analysis
Job Scheduler (aka Batch Queuing) Examples:
- 41-slurm-simple -- how to submit calculation to the Slurm job scheduler
- 42-slurm-configurable -- how to configure PWTK for Slurm
- 43-slurm-composite -- how to submit interdependent Slurm jobs
Concurrent and Remote Execution Examples:
- 50-propagate -- how to propagate script snippets to child processes
- 51-bg -- how to run script snippets concurrently using "backgrounds"
- 52-thread -- how to run script snippets concurrently using threads
- 53-tpool -- how to run script snippets concurrently using thread-pools
- 54-remote -- how to run script snippets on remote hosts
Run Modifiers Examples:
- 61-remedy -- how to use the "remedy" mechanism if a calculation fails
- 62-xxxrun -- how to use the "prerun" and "postrun" features
- 63-treatrun -- how to use the "treatrun" feature
Miscellaneous Examples:
- 71-tabulate -- how to automatically make structure snapshots for several pw.x output files
- 72-plotting -- how to make 2D and 3D plots
- 73-after -- how to submit a calculation after some preceeding calcualtion is finished