December 2019 Archives by date

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Starting: Sun Dec 1 11:36:32 UTC 2019
Ending: Tue Dec 31 17:25:44 UTC 2019
Messages: 116

• [CP2K-user] Temperature convergence   SUBHASISH MALLICK
• [CP2K-user] [CP2K:12582] Re: Problem when calculate slab model, the memory usage is increased and finally it stops   Lucas Lodeiro
• [CP2K-user] [CP2K:12585] Re: Temperature convergence   Safaa Sader
• [CP2K-user] Temperature convergence   Travis
• [CP2K-user] Error in MPI when running a QMMM simulation   Tianshu Jiang
• [CP2K-user] [CP2K:12539] merging cube filed for the aimd simulation   Patrick Gono
• [CP2K-user] [CP2K:12574] What are the differences between running GEO_OPT and CELL_OPT?   Patrick Gono
• [CP2K-user] [CP2K:12578] Problems with RPBE   Patrick Gono
• [CP2K-user] Hybrid DFT for TiO2 surface   Siva Chiriki
• [CP2K-user] Choosing cutoff for AIMD   Ramanish Singh
• [CP2K-user] Basis sets for small core pseudopotential   Wan-Lu Li
• [CP2K-user] Running QE Computation in CP2K via Research Cluster   Dev Rana
• [CP2K-user] [CP2K:12594] Running QE Computation in CP2K via Research Cluster   hut... at chem.uzh.ch
• [CP2K-user] QM/MM Cons. Qty   Mador Samuel
• [CP2K-user] [CP2K:12592] Choosing cutoff for AIMD   Patrick Gono
• [CP2K-user] [CP2K:12591] Hybrid DFT for TiO2 surface   Patrick Gono
• [CP2K-user] [CP2K:12592] Choosing cutoff for AIMD   Travis
• [CP2K-user] [CP2K:12592] Choosing cutoff for AIMD   Ramanish Singh
• [CP2K-user] Regression Test With multi-gpu   vitesse lin
• [CP2K-user] box water   alejandro martinez
• [CP2K-user] [CP2K:12602] box water   Lucas Lodeiro
• [CP2K-user] box water   Travis
• [CP2K-user] [CP2K:12604] Re: box water   alejandro martinez
• [CP2K-user] [CP2K:12604] Re: box water   alejandro martinez
• [CP2K-user] [CP2K:12604] Re: box water   Travis
• [CP2K-user] Ideal and single determinant S**2   Elham M.Goliaei
• [CP2K-user] [CP2K:12608] Ideal and single determinant S**2   hut... at chem.uzh.ch
• [CP2K-user] Can the install_cp2k_toolchain.sh now be used for intel compiler now?   Chn
• [CP2K-user] SCF Methods   Hepsibahpriyadarshini C
• [CP2K-user] Some question about QM box setting in QMMM calculation   Matt W
• [CP2K-user] Compilation of CP2K on Windows Server   Виктор Овсянников
• [CP2K-user] [CP2K:12611] SCF Methods   Patrick Gono
• [CP2K-user] Problem in &FLEXIBLE_PARTITIONING section   Tianshu Jiang
• [CP2K-user] Compilation of CP2K on Windows Server   brhr
• [CP2K-user] Could I specify how many GPUs I want in CP2K?   jt Yang
• [CP2K-user] CPASSERT Failed   Dev Rana
• [CP2K-user] Regression Test With multi-gpu   jt Yang
• [CP2K-user] Regression Test With multi-gpu   vitesse lin
• [CP2K-user] Regression Test With multi-gpu   jt Yang
• [CP2K-user] [CP2K:12613] SCF Methods   Hepsibahpriyadarshini C
• [CP2K-user] [CP2K:12613] SCF Methods   Travis
• [CP2K-user] [CP2K:12623] SCF Methods   Hepsibahpriyadarshini C
• [CP2K-user] [CP2K:12618] CPASSERT Failed   Tiziano Müller
• [CP2K-user] VIBRATIONAL_ANALYSIS of a single adsorbed molecule on a surface: What is the best computational procedure?   Stefano Ferrero
• [CP2K-user] Spin Initialization   Sharma SRK Chaitanya Yamijala
• [CP2K-user] Calculating vibrational modes of a CO2 molecule   Anantha Venkatraman
• [CP2K-user] [CP2K:12626] VIBRATIONAL_ANALYSIS of a single adsorbed molecule on a surface: What is the best computational procedure?   Patrick Gono
• [CP2K-user] output trajectory not periodic by setting "PERIODIC XYZ-POISSON"   lizzy bai
• [CP2K-user] output trajectory not periodic by setting "PERIODIC XYZ-POISSON"   Vladimir Rybkin
• [CP2K-user] [CP2K:12627] VIBRATIONAL_ANALYSIS of a single adsorbed molecule on a surface: What is the best computational procedure?   Stefano Ferrero
• [CP2K-user] [CP2K:12630] Re: output trajectory not periodic by setting "PERIODIC XYZ-POISSON"   lizzy bai
• [CP2K-user] [CP2K:12630] Re: output trajectory not periodic by setting "PERIODIC XYZ-POISSON"   Travis
• [CP2K-user] Could I specify how many GPUs I want in CP2K?   lizzy bai
• [CP2K-user] [CP2K:12633] Re: output trajectory not periodic by setting "PERIODIC XYZ-POISSON"   lizzy bai
• [CP2K-user] CP2K.**** Run with GPU   lizzy bai
• [CP2K-user] [CP2K:12633] Re: output trajectory not periodic by setting "PERIODIC XYZ-POISSON"   Travis
• [CP2K-user] [CP2K:12608] Ideal and single determinant S**2   jiapeng Liu
• [CP2K-user] DFT+U calculations for Cr3+ in MgCl2-KCl melts   Xiaomei He
• [CP2K-user] [CP2K:12637] Re: output trajectory not periodic by setting "PERIODIC XYZ-POISSON"   lizzy bai
• [CP2K-user] [CP2K:12637] Re: output trajectory not periodic by setting "PERIODIC XYZ-POISSON"   Travis
• [CP2K-user] [CP2K:12641] Re: output trajectory not periodic by setting "PERIODIC XYZ-POISSON"   lizzy bai
• [CP2K-user] [CP2K:12641] Re: output trajectory not periodic by setting "PERIODIC XYZ-POISSON"   Travis
• [CP2K-user] [CP2K:12643] Re: output trajectory not periodic by setting "PERIODIC XYZ-POISSON"   lizzy bai
• [CP2K-user] [CP2K:11824] free energy calculation in pimd   Christoph Schran
• [CP2K-user] [CP2K:11864] Restarting path integral MD simulation (PIGLET)   Christoph Schran
• [CP2K-user] NEB for diffusion energy barriers   Stefano Ferrero
• [CP2K-user] NEB for diffusion energy barriers   Marcella Iannuzzi
• [CP2K-user] [CP2K:12608] Ideal and single determinant S**2   Marcella Iannuzzi
• [CP2K-user] How does work on the EXTERNAL_POTENTIAL   ning zhang
• [CP2K-user] Spin Initialization   Vladimir Rybkin
• [CP2K-user] 回复：[CP2K:12651] Re: Spin Initialization   Jiapeng Liu
• [CP2K-user] How does work on the EXTERNAL_POTENTIAL   Marcella Iannuzzi
• [CP2K-user] 回复：[CP2K:12651] Re: Spin Initialization   Marcella Iannuzzi
• [CP2K-user] USE RELAX_MULTIPLICITY has WARNING   唐博
• [CP2K-user] 回复：回复：[CP2K:12654] Re: Spin Initialization   Jiapeng Liu
• [CP2K-user] 回复：回复：[CP2K:12654] Re: Spin Initialization   Marcella Iannuzzi
• [CP2K-user] COMBINE_COLVAR usage   Dr. Hongxia Hao PhD
• [CP2K-user] Could I specify how many GPUs I want in CP2K?   jt Yang
• [CP2K-user] NEB for diffusion energy barriers   Stefano Ferrero
• [CP2K-user] [CP2K:12646] Restarting path integral MD simulation (PIGLET)   Unmesh Mondal
• [CP2K-user] MD Simulation Not Updating   Dev Rana
• [CP2K-user] MD Simulation Not Updating   Vladimir Rybkin
• [CP2K-user] MD Simulation Not Updating   Dev Rana
• [CP2K-user] MD Simulation Not Updating   Dev Rana
• [CP2K-user] [CP2K:12618] CPASSERT Failed   Dev Rana
• [CP2K-user] CP2K.**** Run with GPU   jt Yang
• [CP2K-user] CP2K version 7.1 released   Ole Schütt
• [CP2K-user] Explicit KPOINTS when using HSE06 HF (VASP)   Yisehak G
• [CP2K-user] ask for help : compile CP2K with CUDA 9.0 using lcoal_cuda file   lizzy bai
• [CP2K-user] Which type of barostat is used in cp2k?   Harender Singh
• [CP2K-user] Vxc for SIC   Xiaoming Wang
• [CP2K-user] homo and lumo gap   shabnam borji
• [CP2K-user] [CP2K:12673] homo and lumo gap   Lucas Lodeiro
• [CP2K-user] [CP2K:12673] homo and lumo gap   shabnam borji
• [CP2K-user] how to run brokn spin symmetry calculation with OT   Tamas K. Stenczel
• [CP2K-user] Wavelet solver for slab   MD Simulation
• [CP2K-user] [CP2K:12677] Wavelet solver for slab   Thomas Kühne
• [CP2K-user] [CP2K:12677] Wavelet solver for slab   MD Simulation
• [CP2K-user] ask for help : compile CP2K with CUDA 9.0 using lcoal_cuda file   jt Yang
• [CP2K-user] [CP2K:12677] Wavelet solver for slab   Matt W
• [CP2K-user] how to run brokn spin symmetry calculation with OT   Matt W
• [CP2K-user] OMEN - Do no redistribute.   Jesus Christ
• [CP2K-user] OMEN - Do no redistribute.   Matt W
• [CP2K-user] [CP2K:12677] Wavelet solver for slab   MD Simulation
• [CP2K-user] [CP2K:12685] Wavelet solver for slab   Thomas Kühne
• [CP2K-user] [CP2K:12684] Re: OMEN - Do no redistribute.   Jesus Christ
• [CP2K-user] About new benchmark tests in v7.1 release   vitesse lin
• [CP2K-user] How to get the SCF congvergence and MD step in real time in CP2K scripts   Zhiyin Gan
• [CP2K-user] How to read the runing convergence and MD step data and use in the judgment statement to cntrol the calculation flow in CP2K input script   Zhiyin Gan
• [CP2K-user] [CP2K:12673] homo and lumo gap   shabnam borji
• [CP2K-user] Absorption to slab calculation Dipole Correction?   MD Simulation
• [CP2K-user] [CP2K:12690] homo and lumo gap   Lucas Lodeiro
• [CP2K-user] [CP2K:12691] homo and lumo gap   shabnam borji
• [CP2K-user] [CP2K:12690] homo and lumo gap   Thomas Kühne
• [CP2K-user] Error while compiling cp2k v7.1   Mohamed Ahmed
• [CP2K-user] energy jump in SCCS   Geng Sun

Last message date: Tue Dec 31 17:25:44 UTC 2019
Archived on: Thu Mar 3 11:47:44 UTC 2022

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