documentation.tcl

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
350-dos-Fe -- how to calculate and plot total DOS
35a-pdos-CaF2 -- how to calculate and plot PDOSes (example #1)
35b-pdos-FeO -- how to calculate and plot PDOSes (magnetic system)
35c-pdos-CORh -- how to calculate and plot PDOSes (example #2)
35d-mopdos-CORh -- how to calculate and plot PDOSes projected to molecular orbitals
36a-bands-Si -- how to to calculate and plot spaghetti BAND structure (example #1)
36b-bands-TiO2 -- how to to calculate and plot spaghetti BAND structure (example #2)
36c-bands-Fe -- how to to calculate and plot spaghetti BAND structure (magnetic system)
37a-neb-N2OPd -- how to perform auto-type neb.x calculation
37b-flo-N2OPd -- how to perform FLO-type neb.x calculation
37c-sbco-N2OPd -- how to use the SBCO workflow
37d-neb_vs_flo_vs_sbco -- compares the performance of NEB vs FLO vs SBCO
37e-neb-refine -- how to refine a NEB calculation
37f-neb+artn-N2OPd -- how to refine NEB calculated activation energy and TS using the ARTn plugin
38-pseudo -- how to test pseudopotential and determine ecutwfc & ecutrho
39-bonding-analysis-CORh -- how to perform a bonding analysis
391-lobster-analysis-CORh --how to perform a bonding analysis with LOBSTER

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

TABLE OF CONTENTS

4. Examples