March 2025 Archives by author

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Starting: Sat Mar 1 00:12:52 UTC 2025
Ending: Mon Mar 31 17:21:13 UTC 2025
Messages: 93

• [CP2K-user] [CP2K:21239] How to run UKS ?   'Irikura, Karl K. Dr. (Fed)' via cp2k
• [CP2K-user] [CP2K:21241] How to run UKS ?   'Irikura, Karl K. Dr. (Fed)' via cp2k
• [CP2K-user] [CP2K:21308] Paris International School on Advanced Computational Materials Science PISACMS, August 2025   Ari Paavo Seitsonen (apsi)
• [CP2K-user] [CP2K:21281] frequencies   Sihem AZIZI
• [CP2K-user] [CP2K:21284] frequencies   Sihem AZIZI
• [CP2K-user] [CP2K:21288] frequencies   Sihem AZIZI
• [CP2K-user] [CP2K:21273] Convergence issue for Ni(111) slab   Lakshmi Anil
• [CP2K-user] [CP2K:21296] Re: out-of-memory issue in hybrid DFT TDDFT calculation in CP2K 2025.01   Augustin Bussy
• [CP2K-user] [CP2K:21238] Re: Constraining the OH covalent bond distance in liquid water   Giuseppe Cassone
• [CP2K-user] [CP2K:21237] Re: nudged elastic band CP2K diffusion path cathode   DMITRII Drugov
• [CP2K-user] [CP2K:21318] MoS2 in CP2K and CPMD: identical models give different results   Nikita Fominykh
• [CP2K-user] [CP2K:21243] Re: Calculating binding energy   Oksana Grinevich
• [CP2K-user] [CP2K:21250] converting units of charge and length   Oksana Grinevich
• [CP2K-user] [CP2K:21280] Running cp2k on NVIDIA A30   Thomas Hacker
• [CP2K-user] [CP2K:21254] Electrostatic potential from MM part of the system   Nauman Hafeez
• [CP2K-user] [CP2K:21300] Cons Qty in Metadynamics   James Hanson
• [CP2K-user] [CP2K:21246] Au compatible basis set for q1 pseudopotential   Jürg Hutter
• [CP2K-user] [CP2K:21258] potential energy definition in MD   Jürg Hutter
• [CP2K-user] [CP2K:21267] TDDFT periodic with Hybrid functional   Jürg Hutter
• [CP2K-user] [CP2K:21269] TDDFT periodic with Hybrid functional   Jürg Hutter
• [CP2K-user] [CP2K:21283] frequencies   Jürg Hutter
• [CP2K-user] [CP2K:21290] frequencies   Jürg Hutter
• [CP2K-user] [CP2K:21304] The calculation of trigonal Al2O3 with PBE0 functional can't converge   Jürg Hutter
• [CP2K-user] [CP2K:21315] MoS2 in CP2K and CPMD: identical models give different results   Jürg Hutter
• [CP2K-user] [CP2K:21316] "GEOMETRY wrong or EMAX_SPLINE too small!" error in FIST classical MD of water   Jürg Hutter
• [CP2K-user] [CP2K:21231] Strange scf convergence   Marcella Iannuzzi
• [CP2K-user] [CP2K:21263] Re: How to Fix Bond Lengths Using SHAKE in CP2K?   Marcella Iannuzzi
• [CP2K-user] [CP2K:21304] Re: The calculation of trigonal Al2O3 with PBE0 functional can't converge   Marcella Iannuzzi
• [CP2K-user] [CP2K:21310] Re: MoS2 in CP2K and CPMD: identical models give different results   Martin Konôpka
• [CP2K-user] [CP2K:21266] Execution Time for Fayalite-FIST Benchmark   Thomas Kühne
• [CP2K-user] [CP2K:21311] Pressure Controlling Issue during NPT   Thomas Kühne
• [CP2K-user] [CP2K:21284] Questions about NEGF calculations   Michael LaCount
• [CP2K-user] [CP2K:21297] NPT box size not reaching equilibrium with multiple atomic constraints   Sean Larmore
• [CP2K-user] [CP2K:21265] Energy Instabilities in SCF Convergence of High Impact Energy Collisions   Nicholas Laws
• [CP2K-user] [CP2K:21274] Re: Energy Instabilities in SCF Convergence of High Impact Energy Collisions   Nicholas Laws
• [CP2K-user] [CP2K:21276] SCF Convergence in High Impact Energy QM/MM Collisions   Nicholas Laws
• [CP2K-user] [CP2K:21287] Inconsistent potential energy between DFT-MD and SCF during NPT_F ensemble simulation   Denan Li
• [CP2K-user] [CP2K:21302] The calculation of trigonal Al2O3 with PBE0 functional can't converge   Rocker Lloyd
• [CP2K-user] [CP2K:21226] How to run UKS ?   Krack Matthias
• [CP2K-user] [CP2K:21240] How to run UKS ?   Krack Matthias
• [CP2K-user] [CP2K:21247] Au compatible basis set for q1 pseudopotential   Krack Matthias
• [CP2K-user] [CP2K:21248] Broken Simmetry NEL   Krack Matthias
• [CP2K-user] [CP2K:21256] *** WARNING in dft_plus_u.F:792 :: This is an experimental version of the *** *** forces calculation for the DFT+U method LOWDIN ***   Krack Matthias
• [CP2K-user] [CP2K:21257] Broken Simmetry NEL   Krack Matthias
• [CP2K-user] [CP2K:21298] Print SCF to file   Krack Matthias
• [CP2K-user] [CP2K:21299] NPT box size not reaching equilibrium with multiple atomic constraints   Krack Matthias
• [CP2K-user] [CP2K:21306] Building 2x2x2 TiNi crystal   Krack Matthias
• [CP2K-user] [CP2K:21305] Building 2x2x2 TiNi crystal   Vee Mvuleni
• [CP2K-user] [CP2K:21276] Print SCF to file   Joan Clark Nicolas
• [CP2K-user] [CP2K:21278] Re: Print SCF to file   Joan Clark Nicolas
• [CP2K-user] [CP2K:21309] MoS2 in CP2K and CPMD: identical models give different results   Fominykh Nikita
• [CP2K-user] [CP2K:21251] Execution Time for Fayalite-FIST Benchmark   Eunice Oliveira
• [CP2K-user] [CP2K:21232] Re: Energy Minimization with Volume Constraint   Quentin Pessemesse
• [CP2K-user] [CP2K:21233] Re: Constraining the OH covalent bond distance in liquid water   Quentin Pessemesse
• [CP2K-user] [CP2K:21234] Re: Calculating binding energy   Quentin Pessemesse
• [CP2K-user] [CP2K:21235] Re: Planar average potential along Z in &EXTERNAL_POTENTIAL   Quentin Pessemesse
• [CP2K-user] [CP2K:21236] Re: nudged elastic band CP2K diffusion path cathode   Quentin Pessemesse
• [CP2K-user] [CP2K:21237] Re: CUTOFF and REL_CUTOFF convergence   Quentin Pessemesse
• [CP2K-user] [CP2K:21243] Re: Calculating binding energy   Quentin Pessemesse
• [CP2K-user] [CP2K:21261] Re: converting units of charge and length   Quentin Pessemesse
• [CP2K-user] [CP2K:21272] Re: Energy Instabilities in SCF Convergence of High Impact Energy Collisions   Quentin Pessemesse
• [CP2K-user] [CP2K:21275] Re: Energy Instabilities in SCF Convergence of High Impact Energy Collisions   Quentin Pessemesse
• [CP2K-user] [CP2K:21252] Defining bond connectivity in CP2K for classical MD simulation   Planck
• [CP2K-user] [CP2K:21261] How to Fix Bond Lengths Using SHAKE in CP2K?   Planck
• [CP2K-user] [CP2K:21228] Strange scf convergence   Muhammad Rafiq
• [CP2K-user] [CP2K:21301] Script to install dependencies with other compilers (LLVM Flang)   Katherine Rasmussen
• [CP2K-user] [CP2K:21245] Au compatible basis set for q1 pseudopotential   Chengyuan Shao
• [CP2K-user] [CP2K:21283] Re: frequencies   Frederick Stein
• [CP2K-user] [CP2K:21287] frequencies   Frederick Stein
• [CP2K-user] [CP2K:21313] Problem in cp2k geometry optimization   AMOL TAGAD
• [CP2K-user] [CP2K:21314] Problem in cp2k geometry optimization   RUPESH TIWARI
• [CP2K-user] [CP2K:21294] Scalapack error in compilation of cp2k   Siva Bharadwaj V
• [CP2K-user] [CP2K:21278] compiling 25.1 under windows   Victor Volkov
• [CP2K-user] [CP2K:21288] CP2K.2025.01 official test failure after compilation   Guozhen Zhang
• [CP2K-user] [CP2K:21291] Re: CP2K.2025.01 official test failure after compilation   Guozhen Zhang
• [CP2K-user] [CP2K:21293] out-of-memory issue in hybrid DFT TDDFT calculation in CP2K 2025.01   Guozhen Zhang
• [CP2K-user] [CP2K:21296] Re: out-of-memory issue in hybrid DFT TDDFT calculation in CP2K 2025.01   Guozhen Zhang
• [CP2K-user] [CP2K:21279] Problems when running stress tensor calculations with MKL compiled CP2K   Yu Zhu
• [CP2K-user] [CP2K:21245] Broken Simmetry NEL   lorenzo briccolani
• [CP2K-user] [CP2K:21253] Broken Simmetry NEL   lorenzo briccolani
• [CP2K-user] [CP2K:21260] Broken Simmetry NEL   lorenzo briccolani
• [CP2K-user] [CP2K:21312] "GEOMETRY wrong or EMAX_SPLINE too small!" error in FIST classical MD of water   'Akanksha' via cp2k
• [CP2K-user] [CP2K:21255] *** WARNING in dft_plus_u.F:792 :: This is an experimental version of the *** *** forces calculation for the DFT+U method LOWDIN ***   'Kusum Kumari' via cp2k
• [CP2K-user] [CP2K:21263] *** WARNING in dft_plus_u.F:792 :: This is an experimental version of the *** *** forces calculation for the DFT+U method LOWDIN ***   'Kusum Kumari' via cp2k
• [CP2K-user] [CP2K:21251] potential energy definition in MD   fsai... at gmail.com
• [CP2K-user] [CP2K:21266] TDDFT periodic with Hybrid functional   oandr... at gmail.com
• [CP2K-user] [CP2K:21269] TDDFT periodic with Hybrid functional   oandr... at gmail.com
• [CP2K-user] [CP2K:21319] Re: Raman spectrum with TRAVIS for periodic systems   alberto santonocito
• [CP2K-user] [CP2K:21270] Question about REFTRAJ   fengming shi
• [CP2K-user] [CP2K:21227] Strange scf convergence   yang
• [CP2K-user] [CP2K:21229] Strange scf convergence   yang
• [CP2K-user] [CP2K:21292] U parameter benchmarking for Ni(2+)   Lovro Šarić
• [CP2K-user] [CP2K:21310] Pressure Controlling Issue during NPT   劉易

Last message date: Mon Mar 31 17:21:13 UTC 2025
Archived on: Mon Mar 31 17:21:18 UTC 2025

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