Re: [Wien] DFT-D3 Forces
Hi, This problem was maybe due to a bug in a particular version of the Intel Fortran compiler for particular choice of optimization flags. If this problem appears, this should be visible since the forces are completely wrong. Here some solutions to be sure to avoid this problem: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11341.html F. Tran On Tue, 8 Dec 2015, Bruno Landeros wrote: I found in a 2014 mail that there was a problem with the dftd3 executable for the computation of forces. Does anyone know if this problem was solved with the last release of the dftd3 package? Thanks, Bruno ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Formula full-potential
Dear All I just read paper “Computation of Materials Properties at the Atomic Scale // Karlheinz Schwarz 2015” (4.2. The choice of the potential) and User's Guide (2.2.3 General considerations, formula 2.10), In its general form the LAPW (APW+lo) method expands the potential in the following form V(r) - inside sphere and outside sphere. Can you tell me where can I find more detailed formula for building potential used in the code WIEN2k? As an example, this is done in optics article “Linear optical properties of solids within the full-potential linearized augmented planewave method // Claudia Ambrosch-Draxl , Jorge O. Sofo // Computer Physics Communications 175 (2006) 1–14.” Kind Regards Tuan Vu PhD Student Rostov-On-Don, Russia. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] DFT-D3 Forces
I found in a 2014 mail that there was a problem with the dftd3 executable for the computation of forces. Does anyone know if this problem was solved with the last release of the dftd3 package? Thanks, Bruno ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
