mirror of https://gitlab.com/QEF/q-e.git
c492ff3a9c
1) Bugfix in turboEELS+USPP due to recent changes (fix by Oleksandr Motornyi and Iurii Timrov) 2) Homogenization of names of subroutines 3) Update of the example 17 for turboEELS+USPP+SOC which was wrong due to the bug mentioned above. |
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example01 | ||
example02 | ||
example03 | ||
example04 | ||
example05 | ||
example06 | ||
example07 | ||
example08 | ||
example09 | ||
example10 | ||
example11 | ||
example12 | ||
example13 | ||
example14 | ||
example15 | ||
example16 | ||
example17 | ||
README | ||
clean_all | ||
run_all_examples |
README
These are instructions on how to run the examples for the TDDFPT package. To run the examples, you should follow this procedure: 1) Edit the "environment_variables" file from the main ESPRESSO directory, setting the following variables as needed: BIN_DIR = directory where ESPRESSO executables reside PSEUDO_DIR = directory where pseudopotential files reside TMP_DIR = directory to be used as temporary storage area 2) If you want to test the parallel version of ESPRESSO, you will usually have to specify a driver program (such as "poe" or "mpirun") and the number of processors. This can be done by editing PARA_PREFIX and PARA_POSTFIX variables (in the "environment_variables" file). Parallel executables will be run by a command like this: $PARA_PREFIX turbo_lanczos.x $PARA_POSTFIX < file.in > file.out For example, if the command line is like this: mpirun -np 8 turbo_lanczos.x < file.in > file.out you should set PARA_PREFIX="mpirun -np 8", PARA_POSTFIX=" ". See section "Running on parallel machines" of the user guide for details. Furthermore, if your machine does not support interactive use, you must run the commands specified below through the batch queueing system installed on that machine. Ask your system administrator for instructions. 3) To run a single example, go to the corresponding directory (for instance, "example/example01") and execute: ./run_example This will create a subdirectory "results", containing the input and output files generated by the calculation. 4) In each example's directory, the "reference" subdirectory contains verified output files, that you can check your results against. The reference results were generated on a Linux PC with Intel compiler. On different architectures the precise numbers could be slightly different, in particular if different FFT dimensions are automatically selected. For this reason, a plain "diff" of your results against the reference data doesn't work, or at least, it requires human inspection of the results. LIST AND CONTENT OF THE EXAMPLES example01: This example shows how to calculate the absorption spectrum of the CH4 molecule using norm-conserving pseudopotentials, LDA functional, and using pw.x, turbo_lanczos.x and turbo_spectrum.x. example02: This example shows how to calculate the absorption spectrum of the C6H6 molecule using ultrasoft pseudopotentials, LDA functional, and using pw.x, turbo_lanczos.x, and turbo_spectrum.x. example03: This example shows how to calculate the absorption spectrum of the C6H6 molecule using ultrasoft pseudopotentials, LDA functional, using tqr=.true. (this option speeds up the calculation with ultrasoft pseudopotentials, but it may be numerically less accurate), and using pw.x, turbo_lanczos.x and turbo_spectrum.x. example04: This example shows how to calculate the absorption spectrum of the CH4 molecule using norm-conserving pseudopotentials, PBE0 functional, and using pw.x, turbo_lanczos.x and turbo_spectrum.x. example05: This example shows how to calculate the absorption spectrum of the CH4 molecule using norm-conserving pseudopotentials, time-dependent Hartree-Fock approximation, and using pw.x, turbo_lanczos.x, and turbo_spectrum.x. In the example, the variable ecutfock is set equal to ecutwfc, which speeds up the calculation (use with care, because it can reduce the accuracy of the results). example06: This example shows how to calculate the response charge density at a specific frequency of the excitation (in the absorption spectrum) of the CH4 molecule using norm-conserving pseudopotentials, LDA functional, and using pw.x, turbo_lanczos.x, and turbo_spectrum.x. example07: This example shows how to calculate the absorption spectrum of the CH4 molecule using the self-consistent continuum solvation model (implicit solvent) using norm-conserving pseudopotentials, LDA functional, and using pw.x, turbo_lanczos.x, turbo_spectrum.x, and the ENVIRON module. Note that pw.x and turbo_lanczos.x must be used with the -environ flag. example08: This example shows how to calculate the absorption spectrum of the CH4 molecule using norm-conserving pseudopotentials, LDA functional, and using pw.x and turbo_davidson.x. example09: This example shows how to calculate the absorption spectrum of the C6H6 molecule using ultrasoft pseudopotentials, LDA functional, and using pw.x and turbo_davidson.x. example10: This example shows how to calculate the absorption spectrum of the CH4 molecule using norm-conserving pseudopotentials, B3LYP functional, and using pw.x and turbo_davidson.x. example11: This example shows how to calculate the absorption spectrum of the CH4 molecule using the self-consistent continuum solvation model (implicit solvent) using norm-conserving pseudopotentials, LDA functional, and using pw.x and turbo_davidson.x and the ENVIRON module. Note that pw.x and turbo_davidson.x must be used with the -environ flag. example12: This example shows how to calculate the response charge density at a specific frequency of the excitation (in the absorption spectrum) of the H2O molecule using norm-conserving pseudopotentials, LDA functional, and using pw.x, turbo_davidson.x, and pp.x. example13: This example shows how to calculate the electron energy loss spectrum of bulk silicon using a norm-conserving pseudopotential, LDA functional, and using pw.x, turbo_eels.x, and turbo_spectrum.x. example14: This example shows how to calculate the electron energy loss spectrum of bulk aluminum using a norm-conserving pseudopotential, LDA functional, and using pw.x, turbo_eels.x, and turbo_spectrum.x. example15: This example shows how to calculate the electron energy loss spectrum of bulk silver using an ultrasoft pseudopotential, PBE functional, and using pw.x, turbo_eels.x, and turbo_spectrum.x. example16: This example shows how to calculate the electron energy loss spectrum of bulk bismuth using a norm-conserving pseudopotential, LDA functional, and using pw.x, turbo_eels.x, and turbo_spectrum.x. The calculation is with a noncollinear spin polarization and including the spin-orbit coupling effect. example17: This example shows how to calculate the electron energy loss spectrum of bulk bismuth using an ultrasoft pseudopotential, LDA functional, and using pw.x, turbo_eels.x, and turbo_spectrum.x. The calculation is with a noncollinear spin polarization and including the spin-orbit coupling effect.