May 2021 Archives by date

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Starting: Sat May 1 01:45:09 UTC 2021
Ending: Mon May 31 13:27:16 UTC 2021
Messages: 228

• [CP2K-user] [CP2K:14876] Including a template for higher level of theory for the QMMM for biochemical systems   longfei guo
• [CP2K-user] Need help in running AIMD simulations on Ta2 dimer supported on C2N monolayer   DAR MANZOOR
• [CP2K-user] "derivatives bigger than 2 not implemented" for truncated PBE0 functional in TDDFPT   Weibin Chu
• [CP2K-user] problem with source setup command under installation of cp2k-8.1   David Danovich
• [CP2K-user] Lattice constant estimation with BEEF-vdW   gni... at gmail.com
• [CP2K-user] What is wavenumber_t?   Junbo Lu
• [CP2K-user] Problem with K-edge X-Ray absorption calculation   Patrick
• [CP2K-user] Problem with K-edge X-Ray absorption calculation   Marcella Iannuzzi
• [CP2K-user] [CP2K:15275] What is wavenumber_t?   Krack Matthias (PSI)
• [CP2K-user] Need help in running AIMD simulations on Ta2 dimer supported on C2N monolayer   DAR MANZOOR
• [CP2K-user] Need help in running AIMD simulations on Ta2 dimer supported on C2N monolayer   Rizwan Nabi
• [CP2K-user] [CP2K:15280] Re: Need help in running AIMD simulations on Ta2 dimer supported on C2N monolayer   DAR MANZOOR
• [CP2K-user] [CP2K:15273] problem with source setup command under installation of cp2k-8.1   Tiziano Müller
• [CP2K-user] [CP2K:15281] problem with source setup command under installation of cp2k-8.1   David Danovich
• [CP2K-user] [CP2K:15280] Re: Need help in running AIMD simulations on Ta2 dimer supported on C2N monolayer   Rizwan Nabi
• [CP2K-user] [CP2K:15270] Including a template for higher level of theory for the QMMM for biochemical systems   Amami Haruka
• [CP2K-user] [CP2K:15283] Re: Need help in running AIMD simulations on Ta2 dimer supported on C2N monolayer   DAR MANZOOR
• [CP2K-user] [CP2K:15285] Re: Need help in running AIMD simulations on Ta2 dimer supported on C2N monolayer   Rizwan Nabi
• [CP2K-user] [CP2K:15286] Re: Need help in running AIMD simulations on Ta2 dimer supported on C2N monolayer   Fabian Ducry
• [CP2K-user] [CP2K:15287] Re: Need help in running AIMD simulations on Ta2 dimer supported on C2N monolayer   DAR MANZOOR
• [CP2K-user] [CP2K:15288] Re: Need help in running AIMD simulations on Ta2 dimer supported on C2N monolayer   Lucas Lodeiro
• [CP2K-user] Continuing RESP fit after timeout   Greig Shearer
• [CP2K-user] MOLog coefficients are not normalized   msha... at gmail.com
• [CP2K-user] Problem with K-edge X-Ray absorption calculation   Patrick
• [CP2K-user] Overlap matrices for transport   Rutger Duflou
• [CP2K-user] Compiling error: identifier undefined   MEF
• [CP2K-user] [CP2K:15295] Compiling error: identifier undefined   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15295] Compiling error: identifier undefined   MEF
• [CP2K-user] molecule crushes   FGamez
• [CP2K-user] On the conceptual meaning of magnetic related directives   iva... at gmail.com
• [CP2K-user] Standard diagonalization with GPU   Omar Abou El Kheir
• [CP2K-user] About cell optimisation   iva... at gmail.com
• [CP2K-user] About cell optimisation   Matt W
• [CP2K-user] Reached the end of the trajectory file for REFTRAJ   sumit agrawal
• [CP2K-user] [CP2K:15302] Re: About cell optimisation   Ivan Scivetti
• [CP2K-user] Convergence issue for GAPW without ADMM   ma... at gmail.com
• [CP2K-user] [CP2K:15305] Convergence issue for GAPW without ADMM   august... at chem.uzh.ch
• [CP2K-user] [CP2K:15305] Convergence issue for GAPW without ADMM   ma... at gmail.com
• [CP2K-user] [CP2K:15307] Convergence issue for GAPW without ADMM   august... at chem.uzh.ch
• [CP2K-user] [CP2K:15307] Convergence issue for GAPW without ADMM   ma... at gmail.com
• [CP2K-user] [CP2K:15307] Convergence issue for GAPW without ADMM   ma... at gmail.com
• [CP2K-user] [CP2K:15307] Convergence issue for GAPW without ADMM   Marcella Iannuzzi
• [CP2K-user] [CP2K:15307] Convergence issue for GAPW without ADMM   Matt W
• [CP2K-user] [CP2K:15307] Convergence issue for GAPW without ADMM   Matt W
• [CP2K-user] [CP2K:15307] Convergence issue for GAPW without ADMM   ma... at gmail.com
• [CP2K-user] Computing electromagnetic properties from cube file in TRAVIS   sumit agrawal
• [CP2K-user] Number of steps not matching   sumit agrawal
• [CP2K-user] [CP2K:15315] Number of steps not matching   Krack Matthias (PSI)
• [CP2K-user] Error: CPASSERT failed   Lucas Bandeira
• [CP2K-user] [CP2K:15316] Number of steps not matching   sumit agrawal
• [CP2K-user] Many SCF cycles in each geometry optimization step   ma... at gmail.com
• [CP2K-user] [CP2K:15316] Error: CPASSERT failed   Krack Matthias (PSI)
• [CP2K-user] CP2K 8.1 on UBUNTU 20.04 with OpenMPI 3.1.6   Dirk Buddensiek
• [CP2K-user] [CP2K:15320] CP2K 8.1 on UBUNTU 20.04 with OpenMPI 3.1.6   Tiziano Müller
• [CP2K-user] [CP2K:15321] CP2K 8.1 on UBUNTU 20.04 with OpenMPI 3.1.6   Dirk Buddensiek
• [CP2K-user] [CP2K:15322] CP2K 8.1 on UBUNTU 20.04 with OpenMPI 3.1.6   Tiziano Müller
• [CP2K-user] MD stops after one converged SCF with PBE0   Massimo Bocus
• [CP2K-user] [CP2K:15323] CP2K 8.1 on UBUNTU 20.04 with OpenMPI 3.1.6   Dirk Buddensiek
• [CP2K-user] MD stops after one converged SCF with PBE0   Massimo Bocus
• [CP2K-user] EXT_RESTART command not working   sumit agrawal
• [CP2K-user] [CP2K:15327] EXT_RESTART command not working   Tiziano Müller
• [CP2K-user] [CP2K:15328] EXT_RESTART command not working   sumit agrawal
• [CP2K-user] How to NOT correlate core electrons when doing MP2   Kristina H
• [CP2K-user] Getting started with CP2K   Bisiriyu Ibraheem
• [CP2K-user] Possible bug in electrostatics in FIST.   Matt Ellis
• [CP2K-user] How to NOT correlate core electrons when doing MP2   Frederick Stein
• [CP2K-user] Looking for tips on speeding up QM/MM   Bach Nguyen
• [CP2K-user] [CP2K:15336] Ar lattice constant calculation   Lucas Lodeiro
• [CP2K-user] QMMM: Does QM periodic in XYZ require mandatory WALLS in my case?   longfei guo
• [CP2K-user] Ar lattice constant calculation   sumit agrawal
• [CP2K-user] [CP2K:15336] Ar lattice constant calculation   Fabian Ducry
• [CP2K-user] CP2K stress sign convention   Jeremy Scher
• [CP2K-user] [CP2K:15338] Ar lattice constant calculation   sumit agrawal
• [CP2K-user] [CP2K:15340] Ar lattice constant calculation   Fabian Ducry
• [CP2K-user] [CP2K:14980] Problem about the analytical stress tensor for meta-GGA functionals in CP2K 8.1   Yingchun Zhang
• [CP2K-user] [CP2K:15341] Ar lattice constant calculation   sumit agrawal
• [CP2K-user] [CP2K:15343] Ar lattice constant calculation   Fabian Ducry
• [CP2K-user] [CP2K:15344] Ar lattice constant calculation   sumit agrawal
• [CP2K-user] [CP2K:15319] Error: CPASSERT failed   Lucas Bandeira
• [CP2K-user] PDOS units   Bram Van der Linden
• [CP2K-user] Cell optimization using ASE   Lucas Bandeira
• [CP2K-user] SCF using kpoints and GAPW does not converge   Lucas Bandeira
• [CP2K-user] GEO_OPT and CELL_OPT difference   sumit agrawal
• [CP2K-user] [CP2K:15350] GEO_OPT and CELL_OPT difference   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15351] GEO_OPT and CELL_OPT difference   sumit agrawal
• [CP2K-user] [CP2K:15352] GEO_OPT and CELL_OPT difference   Krack Matthias (PSI)
• [CP2K-user] dbcsr performance issues   Jing Lan
• [CP2K-user] problem with the convergence criteria   alberto
• [CP2K-user] Choosing CUTOFF and REL_CUTOFF from given data   Rizwan Nabi
• [CP2K-user] How to reduce the memory usage of QS   ma... at gmail.com
• [CP2K-user] [CP2K:15353] GEO_OPT and CELL_OPT difference   sumit agrawal
• [CP2K-user] [CP2K:15353] GEO_OPT and CELL_OPT difference   sumit agrawal
• [CP2K-user] [CP2K:15353] GEO_OPT and CELL_OPT difference   Travis
• [CP2K-user] Problem converging SCF for a system containing Fe2+   salo... at gmail.com
• [CP2K-user] [CP2K:15362] Problem converging SCF for a system containing Fe2+   Pierre-André Cazade
• [CP2K-user] [CP2K:15362] Problem converging SCF for a system containing Fe2+   salo... at gmail.com
• [CP2K-user] [CP2K:15362] Problem converging SCF for a system containing Fe2+   Matt W
• [CP2K-user] [CP2K:15365] Problem converging SCF for a system containing Fe2+   Pierre-André Cazade
• [CP2K-user] [CP2K:15365] Problem converging SCF for a system containing Fe2+   Pierre-André Cazade
• [CP2K-user] [CP2K:15365] Problem converging SCF for a system containing Fe2+   salo... at gmail.com
• [CP2K-user] Problem converge Cu bulk calculations using kpoints   Lucas Bandeira
• [CP2K-user] [CP2K:15370] Re: Problem converge Cu bulk calculations using kpoints   Lucas Lodeiro
• [CP2K-user] Problem converge Cu bulk calculations using kpoints   Nicholas Winner
• [CP2K-user] What size of box   sumit agrawal
• [CP2K-user] [CP2K:14488] Change arrangement of electrons in POTENTIALS file   longfei guo
• [CP2K-user] Static Raman Frequencies and Intensities   Alfred Worrad
• [CP2K-user] Cell constant calculation   sumit agrawal
• [CP2K-user] [CP2K:15374] Cell constant calculation   Krack Matthias (PSI)
• [CP2K-user] Vibrational analysis of CO   sumit agrawal
• [CP2K-user] Reaction kinetics using CP2K   Nikhil Maroli
• [CP2K-user] [CP2K:15370] Re: Problem converge Cu bulk calculations using kpoints   Lucas Bandeira
• [CP2K-user] BASIS SETS   sumit agrawal
• [CP2K-user] [CP2K:15379] BASIS SETS   Tahere Kheshti
• [CP2K-user] [CP2K:15380] BASIS SETS   sumit agrawal
• [CP2K-user] [CP2K:15381] BASIS SETS   Tahere Kheshti
• [CP2K-user] [CP2K:15382] BASIS SETS   sumit agrawal
• [CP2K-user] Unreasonable CELL_OPT result obtained for TiO2   Yike Huang
• [CP2K-user] [CP2K:15385] Unreasonable CELL_OPT result obtained for TiO2   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15385] Unreasonable CELL_OPT result obtained for TiO2   Hasan Al-Mahayni
• [CP2K-user] [CP2K:15385] Unreasonable CELL_OPT result obtained for TiO2   Yike Huang
• [CP2K-user] [CP2K:15386] Unreasonable CELL_OPT result obtained for TiO2   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15388] Unreasonable CELL_OPT result obtained for TiO2   Hasan Al-Mahayni
• [CP2K-user] Keywords in KPOINTS section   Lucas Bandeira
• [CP2K-user] [CP2K:15385] Unreasonable CELL_OPT result obtained for TiO2   Yike Huang
• [CP2K-user] [CP2K:15375] Cell constant calculation   sumit agrawal
• [CP2K-user] WARNING: The Kohn Sham matrix is not 100% occupied   ma... at gmail.com
• [CP2K-user] Cell optimization using ASE   Maxime Van den Bossche
• [CP2K-user] How do I create a linear e-field ?   Evelyn Navarro
• [CP2K-user] [CP2K:15388] Keywords in KPOINTS section   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15396] Keywords in KPOINTS section   sumit agrawal
• [CP2K-user] [CP2K:15374] Static Raman Frequencies and Intensities   hut... at chem.uzh.ch
• [CP2K-user] Dipole correction vacuum abort   cp... at gmail.com
• [CP2K-user] [CP2K:15394] WARNING: The Kohn Sham matrix is not 100% occupied   hut... at chem.uzh.ch
• [CP2K-user] how to calculate the iron   Cheng Qian
• [CP2K-user] [CP2K:15402] how to calculate the iron   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15402] how to calculate the iron   Cheng Qian
• [CP2K-user] Dipole correction vacuum abort   Matt W
• [CP2K-user] [CP2K:15405] Re: Dipole correction vacuum abort   Lenard Carroll
• [CP2K-user] [CP2K:14872] PRINT_LEVEL MD？   Amami Haruka
• [CP2K-user] [CP2K:15394] WARNING: The Kohn Sham matrix is not 100% occupied   ma... at gmail.com
• [CP2K-user] Methods for reducing the memory usage of QS   ma... at gmail.com
• [CP2K-user] [CP2K:14488] Change arrangement of electrons in POTENTIALS file   Václav Havel
• [CP2K-user] [CP2K:14871] Restart with atom kind error   Václav Havel
• [CP2K-user] CPASSERT failed   Václav Havel
• [CP2K-user] [CP2K:12200] CPASSERT failed   Václav Havel
• [CP2K-user] [CP2K:15405] Re: Dipole correction vacuum abort   cp... at gmail.com
• [CP2K-user] Argon lattice constant   sumit agrawal
• [CP2K-user] [CP2K:15413] Re: Dipole correction vacuum abort   Lenard Carroll
• [CP2K-user] [CP2K:15407] PRINT_LEVEL MD？   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15409] Methods for reducing the memory usage of QS   Lucas Lodeiro
• [CP2K-user] Creating/Finding a small but realistic MD model for my research   Tue Boesen
• [CP2K-user] Argon lattice constant   Nicholas Winner
• [CP2K-user] [CP2K:15419] Re: Argon lattice constant   Lucas Lodeiro
• [CP2K-user] Compiling cp2k-6.1   Diego Gomez
• [CP2K-user] [CP2K:15419] Re: Argon lattice constant   sumit agrawal
• [CP2K-user] [CP2K:15419] Re: Argon lattice constant   sumit agrawal
• [CP2K-user] How do I create a linear e-field ?   Evelyn Navarro
• [CP2K-user] [CP2K:15374] Static Raman Frequencies and Intensities   Alfred Worrad
• [CP2K-user] Bend potential having no effect & excluding specific electrostatic interactions   Václav Havel
• [CP2K-user] How to predict atomic forces during an MD simulation?   Tue Boesen
• [CP2K-user] [CP2K:15427] How to predict atomic forces during an MD simulation?   Mostafa Abedi
• [CP2K-user] How to calculate center of mass for CP2K trajectory   Junbo Lu
• [CP2K-user] [CP2K:15427] How to predict atomic forces during an MD simulation?   Tue Boesen
• [CP2K-user] WARNING: Found non-uniform occupation   ma... at gmail.com
• [CP2K-user] Any script to convert average force vs constarined distance to free energy profile?   Annesha Debroy
• [CP2K-user] [CP2K:8746] Re: a question about constrained MD, shake algorithm and the free energy calculation using Lagrange multiplier   Annesha Debroy
• [CP2K-user] [CP2K:3665] reaction coordinate constrained MD   Annesha Debroy
• [CP2K-user] CPASSERT failed qmmmx_update.F:193   Václav Havel
• [CP2K-user] cube files   Valera Veryazov
• [CP2K-user] Creating/Finding a small but realistic MD model for my research   Tue Boesen
• [CP2K-user] Widom Particle Insertion Method   Josue Raya
• [CP2K-user] USE RELAX_MULTIPLICITY has WARNING   ma... at gmail.com
• [CP2K-user] Is there a way to preform chemical bonding analysis   Carlos Bornes
• [CP2K-user] Stillinger cluster criterion in GEMC simulations   Even Marius Nordhagen
• [CP2K-user] [CP2K:15422] Re: Argon lattice constant   Lucas Lodeiro
• [CP2K-user] [CP2K:15422] Re: Argon lattice constant   Travis
• [CP2K-user] CELL size and xyz-file for an MD simulation   Николай Ткаченко
• [CP2K-user] [CP2K:15441] Re: Argon lattice constant   sumit agrawal
• [CP2K-user] [CP2K:15441] Re: Argon lattice constant   sumit agrawal
• [CP2K-user] [CP2K:15441] Re: Argon lattice constant   Travis
• [CP2K-user] make arch, with CUDA fails   Tue Boesen
• [CP2K-user] [CP2K:15446] Re: Argon lattice constant   sumit agrawal
• [CP2K-user] Install plumed-2.6.2 in CP2K-6.1   Junbo Lu
• [CP2K-user] [CP2K:15446] Re: Argon lattice constant   Travis
• [CP2K-user] Distinguish of the d and f orbitals in the pdos calculation   jade panda
• [CP2K-user] Distinguish of the d and f orbitals in the pdos calculation   jade panda
• [CP2K-user] AD_LANGEVIN thermostat's TIMECON   Václav Havel
• [CP2K-user] Widom Particle Insertion Method   Nicholas Winner
• [CP2K-user] [CP2K:15451] Distinguish of the d and f orbitals in the pdos calculation   Krack Matthias (PSI)
• [CP2K-user] Local potential for potential alignment in charged systems   ma... at gmail.com
• [CP2K-user] Local potential for potential alignment in charged systems   Nicholas Winner
• [CP2K-user] Local potential for potential alignment in charged systems   ma... at gmail.com
• [CP2K-user] [CP2K:15456] Re: Local potential for potential alignment in charged systems   Nicholas Winner
• [CP2K-user] Hyperfine Coupling Tensor   ma... at gmail.com
• [CP2K-user] [CP2K:15456] Re: Local potential for potential alignment in charged systems   Matt W
• [CP2K-user] [CP2K:15456] Re: Local potential for potential alignment in charged systems   ma... at gmail.com
• [CP2K-user] [CP2K:15451] Distinguish of the d and f orbitals in the pdos calculation   jade panda
• [CP2K-user] [CP2K:15461] Distinguish of the d and f orbitals in the pdos calculation   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15461] Distinguish of the d and f orbitals in the pdos calculation   jade panda
• [CP2K-user] some issues with ab initio MD with xTB   am... at gmail.com
• [CP2K-user] SCF iterations   Far Zaneh
• [CP2K-user] CDFT applied to Au(111)/NO system   menggang meng
• [CP2K-user] CDFT applied to Au(111)/NO system   menggang meng
• [CP2K-user] CDFT applied to Au(111)/NO system   menggang meng
• [CP2K-user] CDFT applied to Au(111)/NO system   menggang meng
• [CP2K-user] CDFT applied to Au(111)/NO system   menggang meng
• [CP2K-user] CDFT applied to Au(111)/NO system   menggang meng
• [CP2K-user] CDFT applied to Au(111)/NO system   menggang meng
• [CP2K-user] Wannier90 Interface   ma... at gmail.com
• [CP2K-user] [CP2K:15464] some issues with ab initio MD with xTB   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15473] Wannier90 Interface   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15464] some issues with ab initio MD with xTB   am... at gmail.com
• [CP2K-user] [CP2K:15464] some issues with ab initio MD with xTB   am... at gmail.com
• [CP2K-user] [CP2K:15476] some issues with ab initio MD with xTB   hut... at chem.uzh.ch
• [CP2K-user] CP2K version 8.2 released   Ole Schütt
• [CP2K-user] Transformative AIMD trajectory examples   Tue Boesen
• [CP2K-user] Reg pdos   Gayathri Vijayakumar
• [CP2K-user] [CP2K:15476] some issues with ab initio MD with xTB   am... at gmail.com
• [CP2K-user] [CP2K:15480] Reg pdos   Lucas Lodeiro
• [CP2K-user] [CP2K:15480] Reg pdos   Gayathri Vijayakumar
• [CP2K-user] [CP2K:11946] Ionic crystals with GFN-xTB   Maxim Papusha
• [CP2K-user] Some inconsistencies in reproducing the virial kinetic energies   am... at gmail.com
• [CP2K-user] convergence problem   alberto
• [CP2K-user] SCF convergence issue while restarting QMMM   Rahul Verma
• [CP2K-user] convergence problem   ma... at gmail.com
• [CP2K-user] Spin contamination in condensed molecular liquid system   Tom H
• [CP2K-user] Some inconsistencies in reproducing the virial kinetic energies   am... at gmail.com
• [CP2K-user] [CP2K:15490] Some inconsistencies in reproducing the virial kinetic energies   Thomas Kühne

Last message date: Mon May 31 13:27:16 UTC 2021
Archived on: Thu Mar 3 11:47:48 UTC 2022

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