November 2023 Archives by date

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Starting: Wed Nov 1 08:33:51 UTC 2023
Ending: Thu Nov 30 22:27:26 UTC 2023
Messages: 178

• [CP2K-user] [CP2K:19446] Deallocate memory used by Hamiltonian-related subroutines   Jürg Hutter
• [CP2K-user] [CP2K:19448] The problem of EXTERNAL_POTENTIAL   廉永健（lianyongjian）
• [CP2K-user] [CP2K:19449] Re: The problem of EXTERNAL_POTENTIAL   Matt Watkins
• [CP2K-user] [CP2K:19449] FIXED_MAGNETIC_MOMENT can't work   Qiang Yue
• [CP2K-user] [CP2K:19450] Basis Set in Periodic Calculation   'Maximilian Franz-Xaver Dorfner' via cp2k
• [CP2K-user] [CP2K:19450] Basis Set in Periodic Calculation   Jürg Hutter
• [CP2K-user] [CP2K:19451] Re: super slow total dipole calculation for Mg2+ compared to Zn2+   Emma Rossi
• [CP2K-user] [CP2K:19452] FIXED_MAGNETIC_MOMENT can't work   Krack Matthias
• [CP2K-user] [CP2K:19453] Re: super slow total dipole calculation for Mg2+ compared to Zn2+   Krack Matthias
• [CP2K-user] [CP2K:19454] Basis Set in Periodic Calculation   'Maximilian Franz-Xaver Dorfner' via cp2k
• [CP2K-user] [CP2K:19455] Basis Set in Periodic Calculation   Jürg Hutter
• [CP2K-user] [CP2K:19457] Basis Set in Periodic Calculation   'Maximilian Franz-Xaver Dorfner' via cp2k
• [CP2K-user] [CP2K:19458] Inquiry about applying WALL in METADYN   Yuqi Wang
• [CP2K-user] [CP2K:19459] Re: Inquiry about applying WALL in METADYN   Marcella Iannuzzi
• [CP2K-user] [CP2K:19460] Use CP2K.SIF in HPC by singularity   zw yang
• [CP2K-user] [CP2K:19461] methods selection in QS (xTB or GPW/RIGPW)   'Libern Tang' via cp2k
• [CP2K-user] [CP2K:19462] Printing Energy of each atom   José Maria Arbués
• [CP2K-user] [CP2K:19462] Printing Energy of each atom   Krack Matthias
• [CP2K-user] [CP2K:19464] Computing MO coefficients using CP2K outputs   mshakiba.k... at gmail.com
• [CP2K-user] [CP2K:19465] Computing MO coefficients using CP2K outputs   mshakiba.k... at gmail.com
• [CP2K-user] [CP2K:19463] Computing MO coefficients using CP2K outputs   'Maximilian Franz-Xaver Dorfner' via cp2k
• [CP2K-user] [CP2K:19465] Computing MO coefficients using CP2K outputs   mshakiba.k... at gmail.com
• [CP2K-user] [CP2K:19465] Fwd: Pt system heating up   Jonathan Torstensen
• [CP2K-user] [CP2K:19466] CPASSERT failed in dipole calculations   Jürg Hutter
• [CP2K-user] [CP2K:19468] CP2K v2023.2 - Spin-Orbit Coupling Calculation   Jie Huang
• [CP2K-user] [CP2K:19468] CP2K v2023.2 - Spin-Orbit Coupling Calculation   Krack Matthias
• [CP2K-user] [CP2K:19469] Fwd: Pt system heating up   Krack Matthias
• [CP2K-user] [CP2K:19470] Re: super slow total dipole calculation for Mg2+ compared to Zn2+   Emma Rossi
• [CP2K-user] [CP2K:19471] Fwd: Pt system heating up   Jonathan Torstensen
• [CP2K-user] [CP2K:19473] CP2K v2023.2 - Spin-Orbit Coupling Calculation   Jie Huang
• [CP2K-user] [CP2K:19473] Re: super slow total dipole calculation for Mg2+ compared to Zn2+   Krack Matthias
• [CP2K-user] [CP2K:19474] Re: super slow total dipole calculation for Mg2+ compared to Zn2+   Emma Rossi
• [CP2K-user] [CP2K:19476] Facing Shake convergence issue during the blue moon simulation in cp2k.   subhadeep banerjee cy16d038
• [CP2K-user] [CP2K:19477] Re: Facing Shake convergence issue during the blue moon simulation in cp2k.   Matt Watkins
• [CP2K-user] [CP2K:19478] About Cell optimization   Lakshmi Anil
• [CP2K-user] [CP2K:19479] Re: About Cell optimization   Marcella Iannuzzi
• [CP2K-user] [CP2K:19480] Phase Fixing in TD-DFPT Calculation   'Maximilian Franz-Xaver Dorfner' via cp2k
• [CP2K-user] [CP2K:19481] Switching from GPW to GAPW   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19482] Chargemol wfx file   'Logan Ritter' via cp2k
• [CP2K-user] [CP2K:19483] Re: Facing Shake convergence issue during the blue moon simulation in cp2k.   subhadeep banerjee cy16d038
• [CP2K-user] [CP2K:19484] Re: Facing Shake convergence issue during the blue moon simulation in cp2k.   Matt Watkins
• [CP2K-user] [CP2K:19485] Memory Leak on CP2k 9.1   Quentin Pessemesse
• [CP2K-user] [CP2K:19485] Memory Leak on CP2k 9.1   Krack Matthias
• [CP2K-user] [CP2K:19486] Memory Leak on CP2k 9.1   Quentin Pessemesse
• [CP2K-user] [CP2K:19487] Memory Leak on CP2k 9.1   Krack Matthias
• [CP2K-user] [CP2K:19489] Installation issues   Hervé Tajouo Tela
• [CP2K-user] [CP2K:19490] Multiples WALKERS   Nacho Sanz Martinez
• [CP2K-user] [CP2K:19491] Re: Multiples WALKERS   Nacho Sanz Martinez
• [CP2K-user] [CP2K:19491] Re: Multiples WALKERS   Emma Rossi
• [CP2K-user] [CP2K:19493] QM/MM - Gromacs+CP2K ERROR   ışılay öztürk
• [CP2K-user] [CP2K:19494] CP2K version 2023.2 compile error   Matthias Heyden
• [CP2K-user] [CP2K:19494] CP2K version 2023.2 compile error   Matthias Heyden
• [CP2K-user] [CP2K:19495] CP2K - data abstracted from electrostatic embedding in QM/MM   JayLIN
• [CP2K-user] [CP2K:19496] Re: Ehrenfest + Field problem for version 2023.2   Natalia K
• [CP2K-user] [CP2K:19497] Need Help with Initial Setup of CP2K-NEWTONX Interface   Marco Vitek
• [CP2K-user] [CP2K:19496] Switching from GPW to GAPW   Jürg Hutter
• [CP2K-user] [CP2K:19498] Switching from GPW to GAPW   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19499] CI-NEB increasing migration path length   nat zip
• [CP2K-user] [CP2K:19500] SCCS is not yet implemented with GAPW?   Fangyong Yan
• [CP2K-user] [CP2K:19500] SCCS is not yet implemented with GAPW?   Krack Matthias
• [CP2K-user] [CP2K:19501] SCCS is not yet implemented with GAPW?   Fangyong Yan
• [CP2K-user] [CP2K:19502] Deallocate memory used by Hamiltonian-related subroutines   Cindy Pham
• [CP2K-user] [CP2K:19504] accuracy of sTDA method   Wei Li
• [CP2K-user] [CP2K:19504] SCCS is not yet implemented with GAPW?   Krack Matthias
• [CP2K-user] [CP2K:19505] SCCS is not yet implemented with GAPW?   Fangyong Yan
• [CP2K-user] [CP2K:19507] Restart vibrational analysis cp2k   lorenzo briccolani
• [CP2K-user] [CP2K:19507] Restart vibrational analysis cp2k   Krack Matthias
• [CP2K-user] [CP2K:19508] accuracy of sTDA method   Jürg Hutter
• [CP2K-user] [CP2K:19509] Deallocate memory used by Hamiltonian-related subroutines   Jürg Hutter
• [CP2K-user] [CP2K:19511] Re: How to compute and output the dipole of the whole system during AIMD simulations?   Alexandre Pinto
• [CP2K-user] [CP2K:19511] accuracy of sTDA method   Wei Li
• [CP2K-user] [CP2K:19513] Restart vibrational analysis cp2k   Marcella Iannuzzi
• [CP2K-user] [CP2K:19514] Re: How to compute and output the dipole of the whole system during AIMD simulations?   Matt Watkins
• [CP2K-user] [CP2K:19515] Switching from GPW to GAPW   Marcella Iannuzzi
• [CP2K-user] [CP2K:19516] Re: CI-NEB increasing migration path length   Marcella Iannuzzi
• [CP2K-user] [CP2K:19517] dRe: Ehrenfest + Field problem for version 2023.2   Guillaume Le Breton
• [CP2K-user] [CP2K:19518] Re: Problem with the calculation of the CUBE file and Wannier Centres using the ROKS method?   Ilya Fedorov
• [CP2K-user] [CP2K:19518] Switching from GPW to GAPW   Jürg Hutter
• [CP2K-user] [CP2K:19519] Restart vibrational analysis cp2k   lorenzo briccolani
• [CP2K-user] [CP2K:19520] Re: Problem with the calculation of the CUBE file and Wannier Centres using the ROKS method?   Krack Matthias
• [CP2K-user] [CP2K:19522] Re: How to compute and output the dipole of the whole system during AIMD simulations?   Alexandre Pinto
• [CP2K-user] [CP2K:19522] TDDFT calculation occurs an error by using B3LYP-D3(BJ)   Richard Yin
• [CP2K-user] [CP2K:19524] Switching from GPW to GAPW   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19524] Cholesky decomposition failed. Matrix ill conditioned ?   SANJAY KUMAR
• [CP2K-user] [CP2K:19525] Problem when combining coordination numbers as one collective variable   Xu Wang
• [CP2K-user] [CP2K:19525] Cholesky decomposition failed. Matrix ill conditioned ?   Jürg Hutter
• [CP2K-user] [CP2K:19526] TDDFT calculation occurs an error by using B3LYP-D3(BJ)   Jürg Hutter
• [CP2K-user] [CP2K:19527] On the fly machine learning   王佳傲
• [CP2K-user] [CP2K:19529] Protein in solution - Dipole Moment   'up201... at g.uporto.pt' via cp2k
• [CP2K-user] [CP2K:19530] Significant discontinuity in EOS curver for FeO   Kejiang Li
• [CP2K-user] [CP2K:19531] Re: Significant discontinuity in EOS curver for FeO   Kejiang Li
• [CP2K-user] [CP2K:19532] Problem with GW core electron calculations   Ivan Gladich
• [CP2K-user] [CP2K:19533] Re: dRe: Ehrenfest + Field problem for version 2023.2   Natalia K
• [CP2K-user] [CP2K:19534] Re: dRe: Ehrenfest + Field problem for version 2023.2   Guillaume Le Breton
• [CP2K-user] [CP2K:19535] Electrostatic field problem   JayLIN
• [CP2K-user] [CP2K:19535] graph compilation   Victor Volkov
• [CP2K-user] [CP2K:19536] Protein in solution - Dipole Moment   Jürg Hutter
• [CP2K-user] [CP2K:19537] Re: Significant discontinuity in EOS curver for FeO   Jürg Hutter
• [CP2K-user] [CP2K:19538] graph compilation   Victor Volkov
• [CP2K-user] [CP2K:19539] graph compilation   Krack Matthias
• [CP2K-user] [CP2K:19540] graph compilation   Victor Volkov
• [CP2K-user] [CP2K:19542] Re: Problem with the calculation of the CUBE file and Wannier Centres using the ROKS method?   Ilya Fedorov
• [CP2K-user] [CP2K:19542] Re: Significant discontinuity in EOS curver for FeO   Krack Matthias
• [CP2K-user] [CP2K:19543] Re: Significant discontinuity in EOS curver for FeO   Kejiang Li
• [CP2K-user] [CP2K:19544] Re: Significant discontinuity in EOS curver for FeO   Kejiang Li
• [CP2K-user] [CP2K:19545] Re: Significant discontinuity in EOS curver for FeO   Kejiang Li
• [CP2K-user] [CP2K:19546] Re: Significant discontinuity in EOS curver for FeO   Kejiang Li
• [CP2K-user] [CP2K:19547] Re: Significant discontinuity in EOS curver for FeO   Kejiang Li
• [CP2K-user] [CP2K:19548] Mode Selective Vibrational Analysis   Мартин Миленов
• [CP2K-user] [CP2K:19549] MOF optimization   K.AK
• [CP2K-user] [CP2K:19549] Re: Significant discontinuity in EOS curver for FeO   Krack Matthias
• [CP2K-user] [CP2K:19551] A problem on the optimization of q14 basis set for Sn   Xu Wang
• [CP2K-user] [CP2K:19551] Re: Significant discontinuity in EOS curver for FeO   Krack Matthias
• [CP2K-user] [CP2K:19553] Re: Significant discontinuity in EOS curver for FeO   Kejiang Li
• [CP2K-user] [CP2K:19553] MOF optimization   Anton Lytvynenko
• [CP2K-user] [CP2K:19554] MOF optimization   Jürg Hutter
• [CP2K-user] [CP2K:19556] MOF optimization   K.AK
• [CP2K-user] [CP2K:19556] MOF optimization   Jürg Hutter
• [CP2K-user] [CP2K:19558] MOF optimization   K.AK
• [CP2K-user] [CP2K:19558] MOF optimization   Anton Lytvynenko
• [CP2K-user] [CP2K:19559] Re: Significant discontinuity in EOS curver for FeO   Krack Matthias
• [CP2K-user] [CP2K:19561] Re: Significant discontinuity in EOS curver for FeO   Kejiang Li
• [CP2K-user] [CP2K:19562] Re: dRe: Ehrenfest + Field problem for version 2023.2   Natalia K
• [CP2K-user] [CP2K:19563] MOF optimization   K.AK
• [CP2K-user] [CP2K:19564] QM/MM - Built-in vs. GROMACS interface   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19564] A problem on the optimization of q14 basis set for Sn   Jürg Hutter
• [CP2K-user] [CP2K:19565] MOF optimization   Anton Lytvynenko
• [CP2K-user] [CP2K:19566] Re: Significant discontinuity in EOS curver for FeO   Krack Matthias
• [CP2K-user] [CP2K:19568] Re: Significant discontinuity in EOS curver for FeO   Kejiang Li
• [CP2K-user] [CP2K:19569] The Battle For Middle Earth 1 Crack Indir Gezginler   Joseph Nelson
• [CP2K-user] [CP2K:19570] Re: CI-NEB increasing migration path length   nat zip
• [CP2K-user] [CP2K:19571] MOF optimization   K.AK
• [CP2K-user] [CP2K:19571] Kundli7softwarefreedownloadfullversionforwindows11   Christopherballin Rathakrishnan
• [CP2K-user] [CP2K:19572] Lotus Suspension Analysis.v5.01c Fuser76l   Christopherballin Rathakrishnan
• [CP2K-user] [CP2K:19573] Sixtheditionaccounting1symeirelandanswersrar1   Christopherballin Rathakrishnan
• [CP2K-user] [CP2K:19574] Pneumatic Systems Sr Majumdar Pdf Download   Christopherballin Rathakrishnan
• [CP2K-user] [CP2K:19574] graph compilation   Victor Volkov
• [CP2K-user] [CP2K:19575] MOF optimization   Anton Lytvynenko
• [CP2K-user] [CP2K:19577] MOF optimization   K.AK
• [CP2K-user] [CP2K:19577] MOF optimization   Gupta Dhananjay
• [CP2K-user] [CP2K:19579] MOF optimization   K.AK
• [CP2K-user] [CP2K:19580] MOF optimization   K.AK
• [CP2K-user] [CP2K:19581] SCF convergence of PBC   K.AK
• [CP2K-user] [CP2K:19582] Re: dRe: Ehrenfest + Field problem for version 2023.2   Guillaume Le Breton
• [CP2K-user] [CP2K:19578] SCF convergence of PBC   Krack Matthias
• [CP2K-user] [CP2K:19580] SCF convergence of PBC   K.AK
• [CP2K-user] [CP2K:19581] RESP charges   Omkar Desai
• [CP2K-user] [CP2K:19582] Error: Parameter ‘mpi_comm_null’ at (1) has not been declared   Mikhail Povarnitsyn
• [CP2K-user] [CP2K:19582] MOF optimization   Anton Lytvynenko
• [CP2K-user] [CP2K:19584] Re: Error: Parameter ‘mpi_comm_null’ at (1) has not been declared   Frederick Stein
• [CP2K-user] [CP2K:19585] Re: Error: Parameter ‘mpi_comm_null’ at (1) has not been declared   Mikhail Povarnitsyn
• [CP2K-user] [CP2K:19585] Re: Error: Parameter ‘mpi_comm_null’ at (1) has not been declared   Mikhail Povarnitsyn
• [CP2K-user] [CP2K:19586] Re: Error: Parameter ‘mpi_comm_null’ at (1) has not been declared   Frederick Stein
• [CP2K-user] [CP2K:19587] Re: Error: Parameter ‘mpi_comm_null’ at (1) has not been declared   Mikhail Povarnitsyn
• [CP2K-user] [CP2K:19588] Re: Error: Parameter ‘mpi_comm_null’ at (1) has not been declared   Frederick Stein
• [CP2K-user] [CP2K:19589] PBC setting   K.AK
• [CP2K-user] [CP2K:19590] Re: RESP charges   Marcella Iannuzzi
• [CP2K-user] [CP2K:19591] Re: Error: Parameter ‘mpi_comm_null’ at (1) has not been declared   Mikhail Povarnitsyn
• [CP2K-user] [CP2K:19592] Re: Error: Parameter ‘mpi_comm_null’ at (1) has not been declared   Frederick Stein
• [CP2K-user] [CP2K:19592] PBC setting   Krack Matthias
• [CP2K-user] [CP2K:19593] graph compilation   Krack Matthias
• [CP2K-user] [CP2K:19595] Re: Error: Parameter ‘mpi_comm_null’ at (1) has not been declared   Mikhail Povarnitsyn
• [CP2K-user] [CP2K:19596] Re: Error: Parameter ‘mpi_comm_null’ at (1) has not been declared   Frederick Stein
• [CP2K-user] [CP2K:19596] graph compilation   Victor Volkov
• [CP2K-user] [CP2K:19598] Re: QM/MM - Built-in vs. GROMACS interface   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19598] graph compilation   Victor Volkov
• [CP2K-user] [CP2K:19599] Re: QM/MM - Built-in vs. GROMACS interface   Josip Lovrić
• [CP2K-user] [CP2K:19601] Re: QM/MM - Built-in vs. GROMACS interface   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19601] Re: QM/MM - Built-in vs. GROMACS interface   Josip Lovrić
• [CP2K-user] [CP2K:19602] graph compilation   Krack Matthias
• [CP2K-user] [CP2K:19604] Re: Mode Selective Vibrational Analysis   Marcella Iannuzzi
• [CP2K-user] [CP2K:19604] graph compilation   Victor Volkov
• [CP2K-user] [CP2K:19606] Error during AIMD simulation of ZrCu metallic glasss   Vahiya Mitanshu
• [CP2K-user] [CP2K:19607] Re: Error during AIMD simulation of ZrCu metallic glasss   Marcella Iannuzzi
• [CP2K-user] [CP2K:19608] Time of Diagonalization/OT steps increases with simulation time   Benedikt Schier
• [CP2K-user] [CP2K:19609] Logitech Quickcam E3500 Software Free Download   Unni Rasmus
• [CP2K-user] [CP2K:19610] Autodesk Cad For Mac   Unni Rasmus
• [CP2K-user] [CP2K:19611] Video Sek Ariel Dan Bunga Citra Lestari.rarl   Unni Rasmus

Last message date: Thu Nov 30 22:27:26 UTC 2023
Archived on: Thu Nov 30 22:27:30 UTC 2023

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