October 2024 Archives by subject

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Starting: Tue Oct 1 07:52:21 UTC 2024
Ending: Thu Oct 31 12:41:44 UTC 2024
Messages: 112

• [CP2K-user] [CP2K:20734] Adsorption of organic molecules on metal surface   Krack Matthias
• [CP2K-user] [CP2K:20736] Re: Polarizability calculation   Beliz Gökmen
• [CP2K-user] [CP2K:20737] 6-31+G(d) basis set? + anion questions   Michela Benazzi
• [CP2K-user] [CP2K:20738] Gallium + CO2 lack of convergence   Michela Benazzi
• [CP2K-user] [CP2K:20739] Setting up time dependent MM partial charges   mayank... at gmail.com
• [CP2K-user] [CP2K:20740] Re: Gallium + CO2 lack of convergence   Marcella Iannuzzi
• [CP2K-user] [CP2K:20741] Re: Gallium + CO2 lack of convergence   Michela Benazzi
• [CP2K-user] [CP2K:20742] Re: Gallium + CO2 lack of convergence   Marcella Iannuzzi
• [CP2K-user] [CP2K:20743] Re: Gallium + CO2 lack of convergence   Michela Benazzi
• [CP2K-user] [CP2K:20744] Re: Gallium + CO2 lack of convergence   Marcella Iannuzzi
• [CP2K-user] [CP2K:20745] cp2k Hybrids + Smearing   Angus Gentles
• [CP2K-user] [CP2K:20745] Re: cp2k V_XC_CUBE   Lukas C
• [CP2K-user] [CP2K:20746] cp2k Hybrids + Smearing   Jürg Hutter
• [CP2K-user] [CP2K:20747] Optimization of Bulk and slab   Hanaa Sari
• [CP2K-user] [CP2K:20748] start with CP2k   Shivam Gupta
• [CP2K-user] [CP2K:20749] Optimization of Bulk and slab   Krack Matthias
• [CP2K-user] [CP2K:20750] slow slurm regtests   bartosz mazur
• [CP2K-user] [CP2K:20751] Optimization of Bulk and slab   Hanaa Sari
• [CP2K-user] [CP2K:20752] about molden file for MO visualization   xuan wang
• [CP2K-user] [CP2K:20753] compilation problems - LHS and RHS of an assignment statement have incompatible types   bartosz mazur
• [CP2K-user] [CP2K:20755] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   Frederick Stein
• [CP2K-user] [CP2K:20756] Inconsistent geometry optimisations   'daniel Storm' via cp2k
• [CP2K-user] [CP2K:20756] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   bartosz mazur
• [CP2K-user] [CP2K:20757] Inconsistent geometry optimisations   Krack Matthias
• [CP2K-user] [CP2K:20759] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   Frederick Stein
• [CP2K-user] [CP2K:20760] Dipole of PIMD in CP2K   sh X
• [CP2K-user] [CP2K:20760] Re: slow slurm regtests   Johann Pototschnig
• [CP2K-user] [CP2K:20762] Inconsistent geometry optimisations   'daniel Storm' via cp2k
• [CP2K-user] [CP2K:20762] Segmentation Fault (SIGSEGV) when Using RESP in Geometry Optimization   Souvik Mondal
• [CP2K-user] [CP2K:20763] Cytotec in Kuwait 00201026560416 | Abortion pills Kuwait at a price of 145 Kuwaiti dinars   سايتوتك 200
• [CP2K-user] [CP2K:20764] Re: Segmentation fault with Hirshfeld CDFT   uca... at ucl.ac.uk
• [CP2K-user] [CP2K:20765] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   bartosz mazur
• [CP2K-user] [CP2K:20766] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   bartosz mazur
• [CP2K-user] [CP2K:20767] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   Frederick Stein
• [CP2K-user] [CP2K:20767] Request for Assistance with CP2K Calculation - Cholesky Decomposition Failure   姚广笙
• [CP2K-user] [CP2K:20767] Request for Assistance with CP2K Calculation - Cholesky Decomposition Failure   guangshengyao36
• [CP2K-user] [CP2K:20769] The pseudopotential and basis set   Hanaa Sari
• [CP2K-user] [CP2K:20771] MP2 atomic energy   Niamh O'Neill
• [CP2K-user] [CP2K:20772] Re: MP2 atomic energy   Frederick Stein
• [CP2K-user] [CP2K:20773] Re: MP2 atomic energy   Niamh O'Neill
• [CP2K-user] [CP2K:20773] SCF Convergence Issues with OT and Diagonalization for CZTS System (Vacuum, Sulfur Layer, and Hydrogen Passivation   L Heidarizadeh
• [CP2K-user] [CP2K:20775] Re: SCF Convergence Issues with OT and Diagonalization for CZTS System (Vacuum, Sulfur Layer, and Hydrogen Passivation   Marcella Iannuzzi
• [CP2K-user] [CP2K:20775] Re: SCF Convergence Issues with OT and Diagonalization for CZTS System (Vacuum, Sulfur Layer, and Hydrogen Passivation   L Heidarizadeh
• [CP2K-user] [CP2K:20777] Re: SCF Convergence Issues with OT and Diagonalization for CZTS System (Vacuum, Sulfur Layer, and Hydrogen Passivation   Marcella Iannuzzi
• [CP2K-user] [CP2K:20777] Re: SCF Convergence Issues with OT and Diagonalization for CZTS System (Vacuum, Sulfur Layer, and Hydrogen Passivation   L Heidarizadeh
• [CP2K-user] [CP2K:20779] Re: SCF Convergence Issues with OT and Diagonalization for CZTS System (Vacuum, Sulfur Layer, and Hydrogen Passivation   Marcella Iannuzzi
• [CP2K-user] [CP2K:20780] OVERLAP_DELTAT   T deJ
• [CP2K-user] [CP2K:20781] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   bartosz mazur
• [CP2K-user] [CP2K:20782] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   Frederick Stein
• [CP2K-user] [CP2K:20783] ab initio MD - necessary requirements   emerson p l
• [CP2K-user] [CP2K:20784] Re: SCF Convergence Issues with OT and Diagonalization for CZTS System (Vacuum, Sulfur Layer, and Hydrogen Passivation   L Heidarizadeh
• [CP2K-user] [CP2K:20785] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   bartosz mazur
• [CP2K-user] [CP2K:20786] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   Frederick Stein
• [CP2K-user] [CP2K:20787] Error when trying to compile CP2K with spack at DBCSR stage   Till Hanke
• [CP2K-user] [CP2K:20787] Regadring plotting minimum energy path   Judith Soltis
• [CP2K-user] [CP2K:20789] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   bartosz mazur
• [CP2K-user] [CP2K:20789] Re: start with CP2k   Shivam Gupta
• [CP2K-user] [CP2K:20791] OVERLAP_DELTAT   Jürg Hutter
• [CP2K-user] [CP2K:20791] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   Frederick Stein
• [CP2K-user] [CP2K:20793] Floating images in NEB   Bram Van der Linden
• [CP2K-user] [CP2K:20794] All-electron Geometry Optimization of EMIBF4   Nicholas Laws
• [CP2K-user] [CP2K:20794] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   bartosz mazur
• [CP2K-user] [CP2K:20794] Re: Error when trying to compile CP2K with spack at DBCSR stage   Johann Pototschnig
• [CP2K-user] [CP2K:20795] سايتوتك في الإمارات | 00971553031846 | حبوب الإجهاض ف الإمارات   Judith Soltis
• [CP2K-user] [CP2K:20796] Converting GTH pseudopotentials with NLCC to UPF format   Yike Huang
• [CP2K-user] [CP2K:20796] Converting GTH pseudopotentials with NLCC to UPF format   Jürg Hutter
• [CP2K-user] [CP2K:20797] All-electron Geometry Optimization of EMIBF4   Jürg Hutter
• [CP2K-user] [CP2K:20799] Converting GTH pseudopotentials with NLCC to UPF format   Yike Huang
• [CP2K-user] [CP2K:20800] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   Frederick Stein
• [CP2K-user] [CP2K:20800] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   bartosz mazur
• [CP2K-user] [CP2K:20802] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   Frederick Stein
• [CP2K-user] [CP2K:20803] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   Frederick Stein
• [CP2K-user] [CP2K:20803] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   bartosz mazur
• [CP2K-user] [CP2K:20805] Query regarding QM/MM calculation   Tamal Das
• [CP2K-user] [CP2K:20806] All-electron Geometry Optimization of EMIBF4   Nicholas Laws
• [CP2K-user] [CP2K:20806] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   Frederick Stein
• [CP2K-user] [CP2K:20806] SCF not converge   Tian-Ning Chen
• [CP2K-user] [CP2K:20807] Structure falls apart during optimization   Tian-Ning Chen
• [CP2K-user] [CP2K:20808] All-electron Geometry Optimization of EMIBF4   Jürg Hutter
• [CP2K-user] [CP2K:20809] Re: Gallium + CO2 lack of convergence   Michela Benazzi
• [CP2K-user] [CP2K:20810] Configuration Interaction Singles in CP2K?   Michela Benazzi
• [CP2K-user] [CP2K:20811] Configuration Interaction Singles in CP2K?   Jürg Hutter
• [CP2K-user] [CP2K:20812] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   bartosz mazur
• [CP2K-user] [CP2K:20813] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   bartosz mazur
• [CP2K-user] [CP2K:20814] Compilation Error for GPU-Accelerated ELPA using Toolchain   Hao Liu
• [CP2K-user] [CP2K:20816] Static compilation   pierre.an... at gmail.com
• [CP2K-user] [CP2K:20817] #3744/#3745   Frederick Stein
• [CP2K-user] [CP2K:20818] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   Frederick Stein
• [CP2K-user] [CP2K:20819] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   Frederick Stein
• [CP2K-user] [CP2K:20820] Re: Gallium + CO2 lack of convergence   Marcella Iannuzzi
• [CP2K-user] [CP2K:20820] SCCS Convergence issue   Quadri Olakunle Adewuyi
• [CP2K-user] [CP2K:20821] SCCS Convergence issue   Muhammad Saleh
• [CP2K-user] [CP2K:20822] SCCS Convergence issue   Quadri Olakunle Adewuyi
• [CP2K-user] [CP2K:20823] Memory error in CP2K   Naina Sethi
• [CP2K-user] [CP2K:20824] OpenBLAS wget error   Rashid Riboul
• [CP2K-user] [CP2K:20825] Memory error in CP2K   Jürg Hutter
• [CP2K-user] [CP2K:20826] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   bartosz mazur
• [CP2K-user] [CP2K:20827] OpenBLAS wget error   Krack Matthias
• [CP2K-user] [CP2K:20828] AIMD with NPT (NPT_I?) gets quickly stuck   Pierre Beaujean
• [CP2K-user] [CP2K:20829] Free energy post-processing of cp2k metadynamics   sh X
• [CP2K-user] [CP2K:20830] OpenBLAS wget error   Rashid Riboul
• [CP2K-user] [CP2K:20831] OpenBLAS wget error   Krack Matthias
• [CP2K-user] [CP2K:20831] OpenBLAS wget error   Rashid Riboul
• [CP2K-user] [CP2K:20832] OpenBLAS wget error   Krack Matthias
• [CP2K-user] [CP2K:20833] OpenBLAS wget error   Rashid Riboul
• [CP2K-user] [CP2K:20834] OpenBLAS wget error   Krack Matthias
• [CP2K-user] [CP2K:20835] OpenBLAS wget error   Rashid Riboul
• [CP2K-user] [CP2K:20836] DFT-MD Error in CP2K   Hasan Tunçer
• [CP2K-user] [CP2K:20837] ScF is a convergent trend, but rebound in Ni(111)Optimization.   蜉蝣
• [CP2K-user] [CP2K:20838] OpenBLAS wget error   Rashid Riboul
• [CP2K-user] [CP2K:20840] Re: ScF is a convergent trend, but rebound in Ni(111)Optimization.   Marcella Iannuzzi
• [CP2K-user] [CP2K:20840] ScF is a convergent trend, but rebound in Ni(111)Optimization.   冷对万夫

Last message date: Thu Oct 31 12:41:44 UTC 2024
Archived on: Thu Oct 31 12:54:16 UTC 2024

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