March 2023 Archives by subject

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Starting: Wed Mar 1 04:25:55 UTC 2023
Ending: Fri Mar 31 04:35:52 UTC 2023
Messages: 95

• [CP2K-user] [CP2K:18503] Something unusual happened in my SCCS calculation   Krack Matthias
• [CP2K-user] [CP2K:18504] Question about thermostat for 4 site water model   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:18504] Something unusual happened in my SCCS calculation   'Janson Shi' via cp2k
• [CP2K-user] [CP2K:18506] Something unusual happened in my SCCS calculation   'Janson Shi' via cp2k
• [CP2K-user] [CP2K:18507] "Problem moving file" when writing wfn files   Théo Cavignac
• [CP2K-user] [CP2K:18507] cp2k.psmp unknown   Sohag Biswas
• [CP2K-user] [CP2K:18509] Re: "Problem moving file" when writing wfn files   captain mus
• [CP2K-user] [CP2K:18510] Re: cp2k.psmp unknown   captain mus
• [CP2K-user] [CP2K:18511] How to plot Density of Sates?   Lenard Carroll
• [CP2K-user] [CP2K:18512] Re: How to plot Density of Sates?   Marcella Iannuzzi
• [CP2K-user] [CP2K:18513] Re: cp2k.psmp unknown   Sohag Biswas
• [CP2K-user] [CP2K:18514] is there some similar electron population can be calculated for the wavefunction generated by cp2k?   superdirac at gmail.com
• [CP2K-user] [CP2K:18514] the spin charge density is not zero when pdos is symmetric   Moon Yue
• [CP2K-user] [CP2K:18516] Re: How to plot Density of Sates?   Lenard Carroll
• [CP2K-user] [CP2K:18517] CPASSERT Failed atom_input.F 121   Dev Rana
• [CP2K-user] [CP2K:18518] Accuracy required for BOMD?   Rodolphe Pollet
• [CP2K-user] [CP2K:18519] PDOS for different elements   HUAN BI
• [CP2K-user] [CP2K:18520] Re: PDOS for different elements   Moon Yue
• [CP2K-user] [CP2K:18521] Re: PDOS for different elements   HUAN BI
• [CP2K-user] [CP2K:18522] Re: PDOS for different elements   Marcella Iannuzzi
• [CP2K-user] [CP2K:18523] Different force on virtual particle with cp2k sopt and cp2k psmp   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:18523] Re: PDOS for different elements   HUAN BI
• [CP2K-user] [CP2K:18524] PW cutoff determination for aqueous system   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:18524] The spin charge density is not zero   Moon Yue
• [CP2K-user] [CP2K:18526] Evaluation of basis functions over a grid and computation of overlap integrals   Aleksandros Sobczyk
• [CP2K-user] [CP2K:18527] CP2K not converging   GEEK DEMO
• [CP2K-user] [CP2K:18527] The spin charge density is not zero   Moon Yue
• [CP2K-user] [CP2K:18528] the timing for SCCS model   'Janson Shi' via cp2k
• [CP2K-user] [CP2K:18529] Problem with the convergence of SCCS model   'Janson Shi' via cp2k
• [CP2K-user] [CP2K:18530] Re: Evaluation of basis functions over a grid and computation of overlap integrals   Aleksandros Sobczyk
• [CP2K-user] [CP2K:18530] Re: Evaluation of basis functions over a grid and computation of overlap integrals   Jürg Hutter
• [CP2K-user] [CP2K:18531] Problem with the convergence of SCCS model   Krack Matthias
• [CP2K-user] [CP2K:18532] Problem with the convergence of SCCS model   '施张胜' via cp2k
• [CP2K-user] [CP2K:18534] Does the selection coordination type i.e., Cartesian or Fraction, have a certain impact on the structural optimization?   Thomas Kühne
• [CP2K-user] [CP2K:18534] Re: Evaluation of basis functions over a grid and computation of overlap integrals   Aleksandros Sobczyk
• [CP2K-user] [CP2K:18536] Invoking B97-3C in CP2K   flytomoo... at gmail.com
• [CP2K-user] [CP2K:18537] Positive Polarization energy with SCCS model   'Janson Shi' via cp2k
• [CP2K-user] [CP2K:18538] Positive Polarization energy with SCCS model   Krack Matthias
• [CP2K-user] [CP2K:18538] Re: Evaluation of basis functions over a grid and computation of overlap integrals   Aleksandros Sobczyk
• [CP2K-user] [CP2K:18541] CP2K compilation error by NVIDIA NVHPC compiler set   Hanning Chen
• [CP2K-user] [CP2K:18542] Problems with metadynamics   Nacho Sanz Martinez
• [CP2K-user] [CP2K:18543] Problems with metadynamics simulations   Nacho Sanz Martinez
• [CP2K-user] [CP2K:18544] On the large temperature fluctuation of proton water clusters running AIMD   钱洁
• [CP2K-user] [CP2K:18544] Re: CP2K compilation error by NVIDIA NVHPC compiler set   'Frederick Stein' via cp2k
• [CP2K-user] [CP2K:18545] analytical/numerical stress tensor mismatch   Corrado Bacchiocchi
• [CP2K-user] [CP2K:18546] analytical/numerical stress tensor mismatch   Krack Matthias
• [CP2K-user] [CP2K:18547] Cutoff convergence for SCAN functional   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:18549] Re: Cutoff convergence for SCAN functional   Fabian
• [CP2K-user] [CP2K:18549] Re: Cutoff convergence for SCAN functional   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:18550] Re: Cutoff convergence for SCAN functional   Jürg Hutter
• [CP2K-user] [CP2K:18551] Re: Evaluation of basis functions over a grid and computation of overlap integrals   Aleksandros Sobczyk
• [CP2K-user] [CP2K:18552] Re: Evaluation of basis functions over a grid and computation of overlap integrals   Aleksandros Sobczyk
• [CP2K-user] [CP2K:18553] Re: Evaluation of basis functions over a grid and computation of overlap integrals   Krack Matthias
• [CP2K-user] [CP2K:18554] analytical/numerical stress tensor mismatch   Jürg Hutter
• [CP2K-user] [CP2K:18555] Re: Evaluation of basis functions over a grid and computation of overlap integrals   Aleksandros Sobczyk
• [CP2K-user] [CP2K:18556] Re: Cutoff convergence for SCAN functional   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:18557] Invoking B97-3C in CP2K   Thomas Kühne
• [CP2K-user] [CP2K:18558] Re: Cutoff convergence for SCAN functional   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:18559] Re: Evaluation of basis functions over a grid and computation of overlap integrals   Krack Matthias
• [CP2K-user] [CP2K:18561] Re: Evaluation of basis functions over a grid and computation of overlap integrals   Aleksandros Sobczyk
• [CP2K-user] [CP2K:18561] Request for assistance with MD simulation   xiao peng
• [CP2K-user] [CP2K:18563] installation issue using toolchain   Tieyuan Bian
• [CP2K-user] [CP2K:18563] Problems about doing metadynamics of CO2 adsorption   yibowang333
• [CP2K-user] [CP2K:18564] installation issue using toolchain   Krack Matthias
• [CP2K-user] [CP2K:18564] Problem with meta-dynamic simulation   Himangshu Pratim Bhattacharyya
• [CP2K-user] [CP2K:18566] Help in cp2k installation   Shweta
• [CP2K-user] [CP2K:18567] Re: Problem with meta-dynamic simulation   Marcella Iannuzzi
• [CP2K-user] [CP2K:18568] Re: PDOS for different elements   Gianluca Rengo
• [CP2K-user] [CP2K:18569] Unit of spin moments   'Lukas Krieger' via cp2k
• [CP2K-user] [CP2K:18570] Re: Request for assistance with MD simulation   captain mus
• [CP2K-user] [CP2K:18571] g++: error: unrecognized command line option ‘--showme:compile’   'Pitt Chen' via cp2k
• [CP2K-user] [CP2K:18571] Re: Problem with meta-dynamic simulation   Himangshu Pratim Bhattacharyya
• [CP2K-user] [CP2K:18573] Problems about doing metadynamics of CO2 adsorption   yibowang333
• [CP2K-user] [CP2K:18573] RESTART using REFTRAJ   'Colin Farrington' via cp2k
• [CP2K-user] [CP2K:18575] Re: Problems about doing metadynamics of CO2 adsorption   Marcella Iannuzzi
• [CP2K-user] [CP2K:18575] Re: Problems about doing metadynamics of CO2 adsorption   yibowang333
• [CP2K-user] [CP2K:18577] Re: Problems about doing metadynamics of CO2 adsorption   Marcella Iannuzzi
• [CP2K-user] [CP2K:18577] Re: Problems about doing metadynamics of CO2 adsorption   yibowang333
• [CP2K-user] [CP2K:18579] CP2K Tutorial - TS optimization for reaction mechanisms of enzymes   'up201... at g.uporto.pt' via cp2k
• [CP2K-user] [CP2K:18580] Mapping fragments in mixed force calculations   Josh W
• [CP2K-user] [CP2K:18581] Cell opt SCF converged slow for both DA and OT, and OT method never got opt converged   Jessie wang
• [CP2K-user] [CP2K:18582] large fluctuations of the dipole moment   Wei Chen
• [CP2K-user] [CP2K:18583] GROMACS-CP2K Error   Gayatri Panda
• [CP2K-user] [CP2K:18583] Problem about the unit of COORDINATION in wall POSITION section.   廉永健（lianyongjian）
• [CP2K-user] [CP2K:18583] Re: GROMACS-CP2K Error   Gayatri Panda
• [CP2K-user] [CP2K:18586] Re: Problem about the unit of COORDINATION in wall POSITION section.   Marcella Iannuzzi
• [CP2K-user] [CP2K:18587] Re: Problem about the unit of COORDINATION in wall POSITION section.   廉永健（lianyongjian）
• [CP2K-user] [CP2K:18588] Install issues with IBM Power9 processors with Nvidia V100 GPU   Nathan Keilbart
• [CP2K-user] [CP2K:18589] Re: Install issues with IBM Power9 processors with Nvidia V100 GPU   Alfio Lazzaro
• [CP2K-user] [CP2K:18592] Re: Mapping fragments in mixed force calculations   Marcella Iannuzzi
• [CP2K-user] [CP2K:18593] Re: Install issues with IBM Power9 processors with Nvidia V100 GPU   Nathan Keilbart
• [CP2K-user] [CP2K:18594] Re: Install issues with IBM Power9 processors with Nvidia V100 GPU   Alfio Lazzaro
• [CP2K-user] 回复： [CP2K:18539] Positive Polarization energy with SCCS model   '施张胜' via cp2k
• [CP2K-user] 回复： [CP2K:18540] Positive Polarization energy with SCCS model   Krack Matthias
• [CP2K-user] 回复： [CP2K:18541] Positive Polarization energy with SCCS model   '施张胜' via cp2k

Last message date: Fri Mar 31 04:35:52 UTC 2023
Archived on: Fri Mar 31 04:35:57 UTC 2023

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