mirror of https://gitlab.com/QEF/q-e.git
7ae21fc668
In this commit, the entire Quantum Espresso environment is updated so that "make all" succeeds and produces functional codes. The resulting codes were tested with the test-suite and all related tests passed. In addition, I did some more extensive testing with van der Waals systems, using the option "verbosity = 'high'" so that the non-local corr. energy is written out explicitly; in all cases, results were identical to qe-6.4.1 (also tested in parallel). Overall, I updated 21 Fortran source files, mostly related to the handling of the kernel file name(s). Modules/xc_rVV10.f90 saw more substantial changes and now also computes the kernel on the fly. The two routines PW/src/generate_rVV10_kernel_table.f90 and PW/src/generate_vdW_kernel_table.f90 are now removed. In addition, I updated the developer manual and the PW user guide. I edited two Makefiles and ran "make depend", resulting in 6 changed make.depend files. I updated 5 scripts and one README file, mostly related to examples. Finally, some of the reference files in the test suite and in some examples had a rather old format and a "diff" after running those cases shows unnecessarily many differences. I thus created new reference data for the vdW cases in the test suite (running "make create-reference-pw") and I updated the PHonon/examples/example16 and PW/examples/vdwDF_example references (23 files updated, 11 files deleted, and 6 files added; the file and directory structure of the delta-scf calculations needed some more substantial updating). I also updated PP/examples/ACF_example/reference_vdw-df-cx/atoms.out. At this point I will do some final testing and cleaning-up of the code. The next commit fill be the final commit. |
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| run_example_delta_scf | ||
README
This example shows how to use the vdw-DF functional in pw.x. It calculates the non-local correlation contribution to the energy and potential according to M. Dion, H. Rydberg, E. Schroeder, D.C. Langreth, and B.I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). henceforth referred to as DION. Further information about the functional and its corresponding potential can be found in: T. Thonhauser, V.R. Cooper, S. Li, A. Puzder, P. Hyldgaard, and D.C. Langreth, Phys. Rev. B 76, 125112 (2007). The proper spin extension of vdW-DF, i.e. svdW-DF, is derived in T. Thonhauser, S. Zuluaga, C.A. Arter, K. Berland, E. Schroder, and P. Hyldgaard, Phys. Rev. Lett. 115, 136402 (2015). henceforth referred to as THONHAUSER. Two review articles show many of the vdW-DF applications: D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). The method implemented is based on the method of G. Roman-Perez and J.M. Soler described in: G. Roman-Perez and J.M. Soler, Phys. Rev. Lett. 103, 096102 (2009). henceforth referred to as SOLER. --------------------------------------------------------------------- The example will first check if all the necessary files are present, and then run the simulations. After the check, the example will proceed with two simulations, in particular 1) A variable cell relaxation of a simple 1x1 graphite. The parameters used (such as k-point mesh and energy cutoffs) are not converged, use them only for test runs, increase them accordingly for production runs. Here the stress will be used to converge the cell at 0 pressure. 2) A self-consistent energy calculation of a water dimer in the equilibrium configuration. Check the energies and forces against those in the reference file. bonus) If you have the Ar.pz-rrkj.UPF in the PP_dir, you can activate the last example by removing the comments from the execution lines (277-280). In this example it is shown how to run a BFGS relaxation of the forces for the Argon dimer. Check that the energies and forces agree with those in the reference file, and that the final positions are correct.