May 2024 Archives by author

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Starting: Wed May 1 14:21:34 UTC 2024
Ending: Fri May 31 14:31:45 UTC 2024
Messages: 117

• [CP2K-user] [CP2K:20187] Computing FES from multiple RESTART files   Diana Marlén Castañeda Bagatella
• [CP2K-user] [CP2K:20175] Am I overspecifying my input file for liquid metal/CO2 MD?   Michela Benazzi
• [CP2K-user] [CP2K:20197] Overlapping atoms in periodic conditions: GEOMETRY and EMAX_SPLINE error!   Michela Benazzi
• [CP2K-user] [CP2K:20203] Overlapping atoms in periodic conditions: GEOMETRY and EMAX_SPLINE error!   Michela Benazzi
• [CP2K-user] [CP2K:20217] ADDED_MOS for my system?   Michela Benazzi
• [CP2K-user] [CP2K:20248] Dipole error with liquid metal system: "Berry phase moments for non uniform MOs' occupation numbers not implemented"   Michela Benazzi
• [CP2K-user] [CP2K:20252] Re: Dipole error with liquid metal system: "Berry phase moments for non uniform MOs' occupation numbers not implemented"   Michela Benazzi
• [CP2K-user] [CP2K:20252] OT convergence failure   Pierre-André Cazade
• [CP2K-user] [CP2K:20254] OT convergence failure   Pierre-André Cazade
• [CP2K-user] [CP2K:20262] OT convergence failure   Pierre-André Cazade
• [CP2K-user] [CP2K:20187] Re: Vibrational Analysis   Gustavo Cervi
• [CP2K-user] [CP2K:20231] Bad condition number R_COND = 2.214E-19   ChStCo
• [CP2K-user] [CP2K:20223] Hint about the compilation, prompted by "environment.F:920"   Tau Chan
• [CP2K-user] [CP2K:20219] Reftraj   Nandana Pal Chowdhury
• [CP2K-user] [CP2K:20256] How to output cell / xyz / force / energy in ENERGY_FORCE job?   FX Coudert
• [CP2K-user] [CP2K:20230] Conversion output file.xyz to cif file with periodic conditions   Joshua Edz
• [CP2K-user] [CP2K:20233] CP2K installation problem   Seraphina Grace
• [CP2K-user] [CP2K:20213] CP2K-NewtonX interface, cannot find cp2k.ssmp   Maxime Hodée
• [CP2K-user] [CP2K:20212] Automatic basis set generation not activated   Jia-Run Huang
• [CP2K-user] [CP2K:20177] Different Total energy and ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]   Jürg Hutter
• [CP2K-user] [CP2K:20178] Inquiry: Several Questions Regarding Atomic Force Components in Output Information When GLOBAL > PRINT_LEVEL is Set to HIGH   Jürg Hutter
• [CP2K-user] [CP2K:20181] Different Total energy and ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]   Jürg Hutter
• [CP2K-user] [CP2K:20184] Charged system with tddft, problem in energies   Jürg Hutter
• [CP2K-user] [CP2K:20189] RAMAN Intensities   Jürg Hutter
• [CP2K-user] [CP2K:20214] Automatic basis set generation not activated   Jürg Hutter
• [CP2K-user] [CP2K:20225] Wavelet poisson solver for non-periodic system with xTB   Jürg Hutter
• [CP2K-user] [CP2K:20250] OT convergence failure   Jürg Hutter
• [CP2K-user] [CP2K:20253] OT convergence failure   Jürg Hutter
• [CP2K-user] [CP2K:20265] OT convergence failure   Jürg Hutter
• [CP2K-user] [CP2K:20168] Re: Vibrational Analysis   Marcella Iannuzzi
• [CP2K-user] [CP2K:20170] Re: Vibrational Analysis   Marcella Iannuzzi
• [CP2K-user] [CP2K:20173] Re: Vibrational Analysis   Marcella Iannuzzi
• [CP2K-user] [CP2K:20192] Re: Computing FES from multiple RESTART files   Marcella Iannuzzi
• [CP2K-user] [CP2K:20193] Re: Energy non-conservation phenomenon occurs in molecular dynamics simulations   Marcella Iannuzzi
• [CP2K-user] [CP2K:20219] Re: ADDED_MOS for my system?   Marcella Iannuzzi
• [CP2K-user] [CP2K:20240] Re: Why the CV values (Coordination Number) is negtive in the metadynamics calculation   Marcella Iannuzzi
• [CP2K-user] [CP2K:20249] Re: Dipole error with liquid metal system: "Berry phase moments for non uniform MOs' occupation numbers not implemented"   Marcella Iannuzzi
• [CP2K-user] [CP2K:20257] Re: How to output cell / xyz / force / energy in ENERGY_FORCE job?   Marcella Iannuzzi
• [CP2K-user] [CP2K:20209] DFT calculation restart   K.AK
• [CP2K-user] [CP2K:20227] Conversion output file.xyz to cif file with periodic conditions   K.AK
• [CP2K-user] [CP2K:20229] Conversion output file.xyz to cif file with periodic conditions   K.AK
• [CP2K-user] [CP2K:20236] Conversion output file.xyz to cif file with periodic conditions   K.AK
• [CP2K-user] [CP2K:20237] SCCS parameter   K.AK
• [CP2K-user] [CP2K:20156] HSE06 with periodic systems   Nóra Kovács
• [CP2K-user] [CP2K:20182] Charged system with tddft, problem in energies   Nóra Kovács
• [CP2K-user] [CP2K:20183] Re: HSE06 with periodic systems   Nóra Kovács
• [CP2K-user] [CP2K:20233] Conversion output file.xyz to cif file with periodic conditions   Tian Lu
• [CP2K-user] [CP2K:20258] compilation aborted for pw_methods.F90 (code 1)   Luca
• [CP2K-user] [CP2K:20265] Re: compilation aborted for pw_methods.F90 (code 1)   Luca
• [CP2K-user] [CP2K:20267] Re: compilation aborted for pw_methods.F90 (code 1)   Luca
• [CP2K-user] [CP2K:20231] Multireplica feature in cp2k   Davide Mandelli
• [CP2K-user] [CP2K:20194] Question about --with-openblas   Krack Matthias
• [CP2K-user] [CP2K:20197] Overlapping atoms in periodic conditions: GEOMETRY and EMAX_SPLINE error!   Krack Matthias
• [CP2K-user] [CP2K:20204] Cant set up CP2K for the life of me   Krack Matthias
• [CP2K-user] [CP2K:20221] How to obtain the graph file in ssmp version?   Krack Matthias
• [CP2K-user] [CP2K:20222] Reftraj   Krack Matthias
• [CP2K-user] [CP2K:20227] Conversion output file.xyz to cif file with periodic conditions   Krack Matthias
• [CP2K-user] [CP2K:20242] What is the unit of spin moment written in cp2k output file?   Krack Matthias
• [CP2K-user] [CP2K:20244] SCCS parameter   Krack Matthias
• [CP2K-user] [CP2K:20261] Possible Issue with Arch Files   Krack Matthias
• [CP2K-user] [CP2K:20166] Re: Fail to compile SIRIUS by toolchain in WSL Ubuntu 20.04 LTS   Johann Pototschnig
• [CP2K-user] [CP2K:20207] Cant set up CP2K for the life of me   Johann Pototschnig
• [CP2K-user] [CP2K:20261] Re: compilation aborted for pw_methods.F90 (code 1)   Johann Pototschnig
• [CP2K-user] [CP2K:20163] Vibrational Analysis   Muhammad Rafiq
• [CP2K-user] [CP2K:20168] Re: Vibrational Analysis   Muhammad Rafiq
• [CP2K-user] [CP2K:20169] Re: Vibrational Analysis   Muhammad Rafiq
• [CP2K-user] [CP2K:20171] Re: Vibrational Analysis   Muhammad Rafiq
• [CP2K-user] [CP2K:20174] Re: Vibrational Analysis   Muhammad Rafiq
• [CP2K-user] [CP2K:20195] Re: Vibrational Analysis   Muhammad Rafiq
• [CP2K-user] [CP2K:20264] imaginary frequencies of water dimer even with tight convergence parameters   Muhammad Rafiq
• [CP2K-user] [CP2K:20247] Possible Issue with Arch Files   Rashid Riboul
• [CP2K-user] [CP2K:20160] Reality check: time needed for FES convergence with WT Metadynamics   David M. Sherman
• [CP2K-user] [CP2K:20199] Re: unable to analyse the metadynamics output file of the cp2k   David M. Sherman
• [CP2K-user] [CP2K:20200] Re: Computing FES from multiple RESTART files   David M. Sherman
• [CP2K-user] [CP2K:20206] Re: Reality check: time needed for FES convergence with WT Metadynamics   David M. Sherman
• [CP2K-user] [CP2K:20171] Different Total energy and ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]   Benjamin Shi
• [CP2K-user] [CP2K:20180] Different Total energy and ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]   Benjamin Shi
• [CP2K-user] [CP2K:20181] Different Total energy and ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]   Benjamin Shi
• [CP2K-user] [CP2K:20186] Calculate the reorganization energy and delta_G (electron transfer) of periodic structures   Zac Smith
• [CP2K-user] [CP2K:20158] Re: HSE06 with periodic systems   Frederick Stein
• [CP2K-user] [CP2K:20159] Re: HSE06 with periodic systems   Frederick Stein
• [CP2K-user] [CP2K:20162] Re: Hybrid functional issues   Frederick Stein
• [CP2K-user] [CP2K:20165] Re: Hybrid functional issues   Frederick Stein
• [CP2K-user] [CP2K:20235] Re: CP2K installation problem   Frederick Stein
• [CP2K-user] [CP2K:20261] Re: compilation aborted for pw_methods.F90 (code 1)   Frederick Stein
• [CP2K-user] [CP2K:20267] Re: compilation aborted for pw_methods.F90 (code 1)   Frederick Stein
• [CP2K-user] [CP2K:20258] QM/MM cp2k/gmx SCF convergence issue with MGGA_XC_M06_L functionals   Emma Stevens
• [CP2K-user] [CP2K:20193] Question about --with-openblas   Supernova
• [CP2K-user] [CP2K:20201] How to use linear response method to calculate Hubbard U in CP2K   Jundi Wang
• [CP2K-user] [CP2K:20156] Symmetry recognization of primitive cells in CELL_OPT   Lushan Wang
• [CP2K-user] [CP2K:20208] Re: Issue with Zero Electron Density Around Boron in Phenylboronic Acid Calculations   Matt Watkins
• [CP2K-user] [CP2K:20211] Re: Issue with Zero Electron Density Around Boron in Phenylboronic Acid Calculations   Matt Watkins
• [CP2K-user] [CP2K:20214] Re: Automatic basis set generation not activated   Matt Watkins
• [CP2K-user] [CP2K:20216] Re: How to use linear response method to calculate Hubbard U in CP2K   Matt Watkins
• [CP2K-user] [CP2K:20220] How to obtain the graph file in ssmp version?   Fangling Yang
• [CP2K-user] [CP2K:20203] Cant set up CP2K for the life of me   Steven Yannucci
• [CP2K-user] [CP2K:20225] Wavelet poisson solver for non-periodic system with xTB   bmk
• [CP2K-user] [CP2K:20189] Re: unable to analyse the metadynamics output file of the cp2k   'Karl Irikura' via cp2k
• [CP2K-user] [CP2K:20242] What is the unit of spin moment written in cp2k output file?   subhadeep banerjee cy16d038
• [CP2K-user] [CP2K:20245] What is the unit of spin moment written in cp2k output file?   subhadeep banerjee cy16d038
• [CP2K-user] [CP2K:20212] How to set a suitable value for the fictitious mass (M) and spring constant of the harmonic restraining potential (ka) in extended metadynamics Lagrangian   Madhurja Buragohain cy22d015
• [CP2K-user] [CP2K:20240] Please, remove me from the maililing list.   femtokim1
• [CP2K-user] [CP2K:20207] Issue with Zero Electron Density Around Boron in Phenylboronic Acid Calculations   frank hg
• [CP2K-user] [CP2K:20210] Re: Issue with Zero Electron Density Around Boron in Phenylboronic Acid Calculations   frank hg
• [CP2K-user] [CP2K:20217] Temperature of AIMD and Box size   wenhua li
• [CP2K-user] [CP2K:20176] Re: CG vs BFGS optimizer   ma455... at gmail.com
• [CP2K-user] [CP2K:20250] OT convergence failure   pierre.an... at gmail.com
• [CP2K-user] [CP2K:20187] RAMAN Intensities   alberto santonocito
• [CP2K-user] [CP2K:20160] Hybrid functional issues   xuan wang
• [CP2K-user] [CP2K:20164] Re: Hybrid functional issues   xuan wang
• [CP2K-user] [CP2K:20165] Re: Hybrid functional issues   xuan wang
• [CP2K-user] [CP2K:20200] Incomplete installation of CP2K_2024   hamid zabihi
• [CP2K-user] [CP2K:20190] Energy non-conservation phenomenon occurs in molecular dynamics simulations   日川冈坂
• [CP2K-user] [CP2K:20177] Inquiry: Several Questions Regarding Atomic Force Components in Output Information When GLOBAL > PRINT_LEVEL is Set to HIGH   胡俊宝
• [CP2K-user] [CP2K:20237] aimd-1   贾建峰
• [CP2K-user] [CP2K:20238] Why the CV values (Coordination Number) is negtive in the metadynamics calculation   贾建峰
• [CP2K-user] [CP2K:20243] Re: Why the CV values (Coordination Number) is negtive in the metadynamics calculation   贾建峰

Last message date: Fri May 31 14:31:45 UTC 2024
Archived on: Fri May 31 14:31:50 UTC 2024

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