<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">Hi CP2K Community,<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">I am trying to obtain time-dependent <span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-weight: 700; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">DDEC6<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;"> charges for a mixed <span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-weight: 700; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">QM/MM<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;"> simulation in which an <span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-weight: 700; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">EMI-BF4 ion pair (76 valence e, 26 core e)<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;"> collides with a gold slab at various kinetic energies. The QM region is treated with <span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-weight: 700; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">ωB97X-V/aug-cc-pVTZ<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;"> and <span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-weight: 700; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">all-electron<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;"> potentials in <span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-weight: 700; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">GAPW<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">. During production (input ESC<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-style: italic; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">ollision.inp<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">, attached) I print a cube with:<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">&PRINT<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;"> &E_DENSITY_CUBE<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;"> DENSITY_INCLUDE SOFT_DENSITY<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;"> NGAUSS 0<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;"> STRIDE 1 1 1<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;"> FILENAME valence_density<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;"> &END<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">&END<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">and a 5-level PW grid of:<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">&MGRID<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;"> NGRIDS 5<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;"> CUTOFF 800<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;"> REL_CUTOFF 80<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;"> COMMENSURATE .TRUE.<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">&END<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">The log shows:<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-weight: 700; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">Electronic density on regular grids: -76.7658266487 25.2341733513<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">Core density on regular grids: 102.0000000000 -0.0000000000<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">Hard and soft densities (Lebedev): -694.5370264067 -669.3028566617<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">Total Rho_soft + Rho1_hard - Rho1_soft -101.9999963937<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">Total charge density (r-space): 0.0000036063<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">Total Rho_soft + Rho0_soft (g-space): 0.0000033449 <span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">Overlap energy of the core charge distribution: 0.00002215241243<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">Self energy of the core charge distribution: -720.29674329623936<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">Core Hamiltonian energy: -75.86850888340894<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">Hartree energy: 209.46847518535864<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">Exchange-correlation energy: -26.02788481604846<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">Hartree-Fock Exchange energy: -28.87249823090302<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">Dispersion energy: 0.25782644744755<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">so the cube integrates to <span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-weight: 700; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">≈77 e <span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">instead of the expected 76 e. Chargemol therefore exits with<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">ncore = 26.0000<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">nvalence = 76.0000<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">pixelvolume = 1.3079E-03<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-weight: 700; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">numerically integrated valence density = 7.6767E+01<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">sum_valence_occupancy_correction = 0.0000E+00<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">checkme = 7.6659E-01<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">The electrons are not properly accounted for. Either the grid in your electron density input file is too coarse, you have specified the incorrect net charge in the chargemol_job.m file, or the number of core electrons for each atom has not been set up correctly.<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">Program will terminate.<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">My questions are:<ol style="margin-top: 0px; margin-bottom: 0px; padding-inline-start: 48px;"><li dir="ltr" style="list-style-type: decimal; font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space: pre;"><span style="font-size: 11pt; background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; text-wrap-mode: wrap;">Is there any keyword combination in GAPW that prints only the valence density (ρ_soft + ρ₁,hard − ρ₁,soft) so the integral matches 76 e, or must I run a GPW single-point for every MD frame?</li><li dir="ltr" style="list-style-type: decimal; font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space: pre;"><span style="font-size: 11pt; background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; text-wrap-mode: wrap;">Is there a published benchmark for the PW cutoff required to converge ωB97X-V + aug-cc-pVTZ?</li></ol><span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">Any hints, keywords, code pointers, or literature would be greatly appreciated!<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">Many thanks in advance,<span style="font-size: 11pt; font-family: Arial, sans-serif; color: rgb(0, 0, 0); background-color: transparent; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-variant-position: normal; font-variant-emoji: normal; vertical-align: baseline; white-space-collapse: preserve;">Nick -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/aa71cfdb-80a2-4977-8b93-1e68cfdd6ad9n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/aa71cfdb-80a2-4977-8b93-1e68cfdd6ad9n%40googlegroups.com</a>.