February 2024 Archives by author

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Starting: Thu Feb 1 08:22:42 UTC 2024
Ending: Thu Feb 29 16:18:01 UTC 2024
Messages: 125

• [CP2K-user] [CP2K:19977] Warning prompted when CP2K runs MD   Yibo Wang (Seeker)
• [CP2K-user] [CP2K:19907] TD-DFT coefficients meaning   Quadri Olakunle Adewuyi
• [CP2K-user] [CP2K:19969] Problem Compiling CP2K   Alex
• [CP2K-user] [CP2K:19969] Problem Compiling CP2K   Alex
• [CP2K-user] [CP2K:19874] Re: About the Dirichlet boundary   Lakshmi Anil
• [CP2K-user] [CP2K:19876] Re: About the Dirichlet boundary   Lakshmi Anil
• [CP2K-user] [CP2K:19946] Error in the cubecrucncher while doing 1D profile   Lakshmi Anil
• [CP2K-user] [CP2K:19947] Re: Error in the cubecrucncher while doing 1D profile   Lakshmi Anil
• [CP2K-user] [CP2K:19957] Re: Error in the cubecrucncher while doing 1D profile   Lakshmi Anil
• [CP2K-user] [CP2K:19877] Re: [cp2k:55699] إجهاض الحمل في السعودية   Lois B.griffin
• [CP2K-user] [CP2K:19878] Re: [cp2k:55699] إجهاض الحمل في السعودية   Lois B.griffin
• [CP2K-user] [CP2K:19925] Hybrids and double hybrids on LUMI   Sigbjorn Bore
• [CP2K-user] [CP2K:19925] Hybrids and double hybrids on LUMI   Sigbjorn Bore
• [CP2K-user] [CP2K:19930] Hybrids and double hybrids on LUMI   Sigbjorn Bore
• [CP2K-user] [CP2K:19939] Hybrids and double hybrids on LUMI   Sigbjorn Bore
• [CP2K-user] [CP2K:19927] Hybrids and double hybrids on LUMI   Augustin Bussy
• [CP2K-user] [CP2K:19931] Hybrids and double hybrids on LUMI   Augustin Bussy
• [CP2K-user] [CP2K:19967] Built cuda.ssmp version successfully but failed on regtest   Mike Chen
• [CP2K-user] [CP2K:19974] Built cuda.ssmp version successfully but failed on regtest   Mike Chen
• [CP2K-user] [CP2K:19921] Compilation with DeepMD   Colin
• [CP2K-user] [CP2K:19874] Re: COLVAR for metaydnamics   Tamal Das
• [CP2K-user] [CP2K:19884] Minimum Image Convention for COLVAR?   Daniel Depew
• [CP2K-user] [CP2K:19881] How to use KIND section with DeepMD potential   İsmail Eren
• [CP2K-user] [CP2K:19883] Re: How to use KIND section with DeepMD potential   İsmail Eren
• [CP2K-user] [CP2K:19902] LIBXC section error on latest versions   İsmail Eren
• [CP2K-user] [CP2K:19907] Re: LIBXC section error on latest versions   İsmail Eren
• [CP2K-user] [CP2K:19896] How to run md of small molecules?   Amina Faiz
• [CP2K-user] [CP2K:19895] Re: Problem with the calculation of the CUBE file and Wannier Centres using the ROKS method?   Ilya Fedorov
• [CP2K-user] [CP2K:19923] Re: Problem with the calculation of the CUBE file and Wannier Centres using the ROKS method?   Ilya Fedorov
• [CP2K-user] [CP2K:19950] NON_LOCAL dispersion in ENERGY_CORRECTION ?   Ralf Frischmann
• [CP2K-user] [CP2K:19956] NON_LOCAL dispersion in ENERGY_CORRECTION ?   Ralf Frischmann
• [CP2K-user] [CP2K:19962] "Expecting %FORMAT" error trying to run optimization   Tony Hampton
• [CP2K-user] [CP2K:19876] Re: [cp2k:55699] إجهاض الحمل في السعودية   Steve Hubbard
• [CP2K-user] [CP2K:19886] DFTB calculation in cp2k.   Jürg Hutter
• [CP2K-user] [CP2K:19887] Minimum Image Convention for COLVAR?   Jürg Hutter
• [CP2K-user] [CP2K:19899] Partial Charge in fixed system   Jürg Hutter
• [CP2K-user] [CP2K:19900] TD-DFT coefficients meaning   Jürg Hutter
• [CP2K-user] [CP2K:19908] TD-DFT coefficients meaning   Jürg Hutter
• [CP2K-user] [CP2K:19928] Understanding GAPW gradient implementation: why many terms are not calculated?   Jürg Hutter
• [CP2K-user] [CP2K:19937] help: Full_kinetic not available for semi-empirical methods   Jürg Hutter
• [CP2K-user] [CP2K:19943] Re: Energies of the atoms of my system   Jürg Hutter
• [CP2K-user] [CP2K:19953] NON_LOCAL dispersion in ENERGY_CORRECTION ?   Jürg Hutter
• [CP2K-user] [CP2K:19956] NON_LOCAL dispersion in ENERGY_CORRECTION ?   Jürg Hutter
• [CP2K-user] [CP2K:19973] Does the boundary setting affect the charge distribution under the electric field?   Jürg Hutter
• [CP2K-user] [CP2K:19872] Re: COLVAR for metaydnamics   Marcella Iannuzzi
• [CP2K-user] [CP2K:19876] Re: About the Dirichlet boundary   Marcella Iannuzzi
• [CP2K-user] [CP2K:19878] Re: About the Dirichlet boundary   Marcella Iannuzzi
• [CP2K-user] [CP2K:19889] Minimum Image Convention for COLVAR?   Marcella Iannuzzi
• [CP2K-user] [CP2K:19904] Re: LIBXC section error on latest versions   Marcella Iannuzzi
• [CP2K-user] [CP2K:19911] Re: path cv   Marcella Iannuzzi
• [CP2K-user] [CP2K:19920] Re: Diffusion energy of CO on Cu from NEB   Marcella Iannuzzi
• [CP2K-user] [CP2K:19947] Re: Error in the cubecrucncher while doing 1D profile   Marcella Iannuzzi
• [CP2K-user] [CP2K:19952] Re: Error in the cubecrucncher while doing 1D profile   Marcella Iannuzzi
• [CP2K-user] [CP2K:19969] Similar function of FORCEMATCH in CPMD   JayLIN
• [CP2K-user] [CP2K:19966] cp2k 2024.1 for libxc functional   Young In Jhon
• [CP2K-user] [CP2K:19899] Partial Charge in fixed system   K.AK
• [CP2K-user] [CP2K:19891] Umbrella Samping in CP2K   Thomas Kühne
• [CP2K-user] [CP2K:19870] Cons. Qty for different ensembles + Pressure fluctuation   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19873] wfn file every N MD steps   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19890] Cons. Qty for different ensembles + Pressure fluctuation   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19894] FFTW_PLAN_TYPE PATIENT and EXHAUSTIVE not working   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19915] Re: FFTW_PLAN_TYPE PATIENT and EXHAUSTIVE not working   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19917] Re: FFTW_PLAN_TYPE PATIENT and EXHAUSTIVE not working   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19937] BAROSTAT / THERMOSTAT % TYPE SAME_AS_PARTICLE   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19918] PM6 SCF cycle not converging   Alex Lyu
• [CP2K-user] [CP2K:19935] help: Full_kinetic not available for semi-empirical methods   Alex Lyu
• [CP2K-user] [CP2K:19940] help: Full_kinetic not available for semi-empirical methods   Alex Lyu
• [CP2K-user] [CP2K:19867] Cons. Qty for different ensembles + Pressure fluctuation   Krack Matthias
• [CP2K-user] [CP2K:19904] Geometric optimization hangs with no error.   Krack Matthias
• [CP2K-user] [CP2K:19930] Geometric optimization hangs with no error.   Krack Matthias
• [CP2K-user] [CP2K:19972] How to write "periodic" part for triclinic crystals   Krack Matthias
• [CP2K-user] [CP2K:19973] Problem Compiling CP2K   Krack Matthias
• [CP2K-user] [CP2K:19974] Built cuda.ssmp version successfully but failed on regtest   Krack Matthias
• [CP2K-user] [CP2K:19964] Does the boundary setting affect the charge distribution under the electric field?   Evelyn Navarro
• [CP2K-user] [CP2K:19978] Does the boundary setting affect the charge distribution under the electric field?   Evelyn Navarro
• [CP2K-user] [CP2K:19880] Re: How to perform metadynamic post-processing   Saurabh Negi
• [CP2K-user] [CP2K:19910] path cv   Saurabh Negi
• [CP2K-user] [CP2K:19913] Re: path cv   Saurabh Negi
• [CP2K-user] [CP2K:19962] MTD plot   Saurabh Negi
• [CP2K-user] [CP2K:19903] Geometric optimization hangs with no error.   Max Nishibuchi
• [CP2K-user] [CP2K:19921] Geometric optimization hangs with no error.   Max Nishibuchi
• [CP2K-user] [CP2K:19979] *** WARNING in fm/cp_fm_elpa.F:522 :: Setting real_kernel for ELPA failed ***   Max Nishibuchi
• [CP2K-user] [CP2K:19919] Diffusion energy of CO on Cu from NEB   Deepak Ojha
• [CP2K-user] [CP2K:19954] Problem in npt ensemble   Christopher Pashartis
• [CP2K-user] [CP2K:19965] Ground state convergance issues with hybrid functional   Ava Rajh
• [CP2K-user] [CP2K:19891] اعلان|-UAE- حبوب الاجهاض في الامارات حبوب سايتوتك للبيع في الامارات||   SO
• [CP2K-user] [CP2K:19882] Re: How to use KIND section with DeepMD potential   Muhammad Saleh
• [CP2K-user] [CP2K:19936] Re: .wfn file size   Muhammad Saleh
• [CP2K-user] [CP2K:19942] Re: Energies of the atoms of my system   Muhammad Saleh
• [CP2K-user] [CP2K:19960] CP2K-2024-1 compialtion with libtorch   Guilherme da Silva
• [CP2K-user] [CP2K:19933] Energies of the atoms of my system   Nathalie Smith
• [CP2K-user] [CP2K:19943] Re: Energies of the atoms of my system   Nathalie Smith
• [CP2K-user] [CP2K:19976] Re: Energies of the atoms of my system   Nathalie Smith
• [CP2K-user] [CP2K:19933] .wfn file size   Ho Chang Song
• [CP2K-user] [CP2K:19914] Re: FFTW_PLAN_TYPE PATIENT and EXHAUSTIVE not working   Frederick Stein
• [CP2K-user] [CP2K:19916] Re: FFTW_PLAN_TYPE PATIENT and EXHAUSTIVE not working   Frederick Stein
• [CP2K-user] [CP2K:19926] Re: Hybrids and double hybrids on LUMI   Frederick Stein
• [CP2K-user] [CP2K:19927] Hybrids and double hybrids on LUMI   Frederick Stein
• [CP2K-user] [CP2K:19967] Re: cp2k 2024.1 for libxc functional   Frederick Stein
• [CP2K-user] [CP2K:19898] The calculation for cluster (spin polarization+DFTD3+multiplicity)   Yao Wei
• [CP2K-user] [CP2K:19971] How to write "periodic" part for triclinic crystals   Suqi YANG
• [CP2K-user] [CP2K:19953] Re: Improving convergence for bulk Iron (bcc Fe)   fsai... at gmail.com
• [CP2K-user] [CP2K:19935] CP2K 2022.2 error reading Amber 22 prmtop file   jerryt... at gmail.com
• [CP2K-user] [CP2K:19941] Re: CP2K 2022.2 error reading Amber 22 prmtop file   jerryt... at gmail.com
• [CP2K-user] [CP2K:19914] سايتوتيك في الامارات والسعودية - 00971553031846‎‏   shakira jony
• [CP2K-user] [CP2K:19915] Re: سايتوتيك في الامارات والسعودية - 00971553031846‎‏   shakira jony
• [CP2K-user] [CP2K:19916] Re: سايتوتيك في الامارات والسعودية - 00971553031846‎‏   shakira jony
• [CP2K-user] [CP2K:19917] Re: سايتوتيك في الامارات والسعودية - 00971553031846‎‏   shakira jony
• [CP2K-user] [CP2K:19918] Re: سايتوتيك في الامارات والسعودية - 00971553031846‎‏   shakira jony
• [CP2K-user] [CP2K:19949] Problem in npt ensemble   aish k
• [CP2K-user] [CP2K:19958] Problem in npt ensemble   aish k
• [CP2K-user] [CP2K:19961] After running AIMD, how to define molecule kind for MSD calculation via REFTRAJ?   jiaming li
• [CP2K-user] [CP2K:19897] TD-DFT coefficients meaning   mshakiba.k... at gmail.com
• [CP2K-user] [CP2K:19906] TD-DFT coefficients meaning   mshakiba.k... at gmail.com
• [CP2K-user] [CP2K:19912] TD-DFT coefficients meaning   mshakiba.k... at gmail.com
• [CP2K-user] [CP2K:19945] How the atomic guess density is calculated?   mshakiba.k... at gmail.com
• [CP2K-user] [CP2K:19871] COLVAR for metaydnamics   bijaya pathak
• [CP2K-user] [CP2K:19885] DFTB calculation in cp2k.   bijaya pathak
• [CP2K-user] [CP2K:19886] Umbrella Sampling using Cp2k   bijaya pathak
• [CP2K-user] [CP2K:19891] Umbrella Samping in CP2K   bijaya pathak
• [CP2K-user] [CP2K:19893] Umbrella Samping in CP2K   bijaya pathak
• [CP2K-user] [CP2K:19924] Understanding GAPW gradient implementation: why many terms are not calculated?   zc62
• [CP2K-user] [CP2K:19949] Understanding GAPW gradient implementation: why many terms are not calculated?   zc62
• [CP2K-user] [CP2K:19879] CELL_OPT changes the space group.   勿蛹草
• [CP2K-user] [CP2K:19869] AIMD NPT temperature control   李亜飛

Last message date: Thu Feb 29 16:18:01 UTC 2024
Archived on: Thu Feb 29 16:18:05 UTC 2024

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