April 2023 Archives by subject

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Starting: Sat Apr 1 03:16:20 UTC 2023
Ending: Sat Apr 29 20:18:12 UTC 2023
Messages: 155

• [CP2K-user] [CP2K:18595] CPASSERT failed   Deeksha Vasudevan
• [CP2K-user] [CP2K:18596] Re: CPASSERT failed   Deeksha Vasudevan
• [CP2K-user] [CP2K:18597] Does SCCS affect the gamma point in k points?   ghifi37
• [CP2K-user] [CP2K:18598] Na forces does not converge with plane wave cutoff   Niamh O'Neill
• [CP2K-user] [CP2K:18598] Na forces does not converge with plane wave cutoff   Krack Matthias
• [CP2K-user] [CP2K:18599] Na forces does not converge with plane wave cutoff   Niamh O'Neill
• [CP2K-user] [CP2K:18601] Na forces does not converge with plane wave cutoff   Marcella Iannuzzi
• [CP2K-user] [CP2K:18601] Na forces does not converge with plane wave cutoff   Niamh O'Neill
• [CP2K-user] [CP2K:18603] Doubt regarding the geometry optimization for acetonitrile   Anupriya Nyayban
• [CP2K-user] [CP2K:18603] How to control the bias energy ?   Mrinmoy Mandal
• [CP2K-user] [CP2K:18603] How to control the biasing energy ?   Mrinmoy Mandal
• [CP2K-user] [CP2K:18605] Re: Doubt regarding the geometry optimization for acetonitrile   Marcella Iannuzzi
• [CP2K-user] [CP2K:18606] Vibrational analysis CPASSERT failed   Bram Van der Linden
• [CP2K-user] [CP2K:18607] Re: Vibrational analysis CPASSERT failed   Bram Van der Linden
• [CP2K-user] [CP2K:18608] Re: Vibrational analysis CPASSERT failed   Bram Van der Linden
• [CP2K-user] [CP2K:18608] Re: Vibrational analysis CPASSERT failed   Jürg Hutter
• [CP2K-user] [CP2K:18610] Re: Vibrational analysis CPASSERT failed   Bram Van der Linden
• [CP2K-user] [CP2K:18610] Re: Vibrational analysis CPASSERT failed   Jürg Hutter
• [CP2K-user] [CP2K:18612] Na forces does not converge with plane wave cutoff   Krack Matthias
• [CP2K-user] [CP2K:18612] Re: Vibrational analysis CPASSERT failed   Bram Van der Linden
• [CP2K-user] [CP2K:18614] Fixing Spin moments   GARIMA
• [CP2K-user] [CP2K:18614] MPI and Containers   Ansgar Esztermann-Kirchner
• [CP2K-user] [CP2K:18616] MPI and Containers   Krack Matthias
• [CP2K-user] [CP2K:18616] Re: CPASSERT failed   Marcella Iannuzzi
• [CP2K-user] [CP2K:18618] Partial charges in CP2K - simulation fails   Hasan Al-Mahayni
• [CP2K-user] [CP2K:18619] Re: Doubt regarding the geometry optimization for acetonitrile   Anupriya Nyayban
• [CP2K-user] [CP2K:18619] Topology generating error   Xianyuan Zhao
• [CP2K-user] [CP2K:18621] MPI and Containers   Ansgar Esztermann-Kirchner
• [CP2K-user] [CP2K:18621] Re: Doubt regarding the geometry optimization for acetonitrile   Marcella Iannuzzi
• [CP2K-user] [CP2K:18623] Re: Partial charges in CP2K - simulation fails   Marcella Iannuzzi
• [CP2K-user] [CP2K:18624] Re: Wannier centers - post-processing AIMD equilibrium trajectories   Emma Rossi
• [CP2K-user] [CP2K:18625] normal mode analysis on an ab initio trajectory   Emma Rossi
• [CP2K-user] [CP2K:18625] normal mode analysis on an ab initio trajectory   Giacomo Melani
• [CP2K-user] [CP2K:18626] Re: Partial charges in CP2K - simulation fails   Hasan Al-Mahayni
• [CP2K-user] [CP2K:18627] normal mode analysis on an ab initio trajectory   Lucas Lodeiro
• [CP2K-user] [CP2K:18629] Metadynamics input   Niharendu Choudhury
• [CP2K-user] [CP2K:18630] Re: Metadynamics input   Oliver
• [CP2K-user] [CP2K:18631] normal mode analysis on an ab initio trajectory   Emma Rossi
• [CP2K-user] [CP2K:18632] normal mode analysis on an ab initio trajectory   Emma Rossi
• [CP2K-user] [CP2K:18633] Work Function Calculation for Charged Systems:   Lucas Lodeiro
• [CP2K-user] [CP2K:18633] Work Function Calculation for Charged Systems:   ling chen
• [CP2K-user] [CP2K:18634] normal mode analysis on an ab initio trajectory   Lucas Lodeiro
• [CP2K-user] [CP2K:18636] Re: Install issues with IBM Power9 processors with Nvidia V100 GPU   Nathan Keilbart
• [CP2K-user] [CP2K:18637] Time for MD simulation   Amrish S
• [CP2K-user] [CP2K:18638] Work Function Calculation for Charged Systems:   ling chen
• [CP2K-user] [CP2K:18639] Activation energy   Amrish S
• [CP2K-user] [CP2K:18640] Re: Install issues with IBM Power9 processors with Nvidia V100 GPU   Alfio Lazzaro
• [CP2K-user] [CP2K:18641] normal mode analysis on an ab initio trajectory   Francisco Gámez
• [CP2K-user] [CP2K:18641] Question about FES program   Ke Gong
• [CP2K-user] [CP2K:18643] error of NNP simulation   Kordia Bulrat
• [CP2K-user] [CP2K:18643] error of NNP simulation   Mostafa Abedi
• [CP2K-user] [CP2K:18644] error of NNP simulation   Kordia Bulrat
• [CP2K-user] [CP2K:18646] About cutoff benchmarking in Cerium(III) chloride   Aditya Goyal
• [CP2K-user] [CP2K:18647] error of NNP simulation   Vincente Della Balda
• [CP2K-user] [CP2K:18648] About cutoff benchmarking in Cerium(III) chloride   Lucas Lodeiro
• [CP2K-user] [CP2K:18648] BSSE calculation of charged system   'Miriam Jasmin Pougin' via cp2k
• [CP2K-user] [CP2K:18650] Re: Install issues with IBM Power9 processors with Nvidia V100 GPU   Nathan Keilbart
• [CP2K-user] [CP2K:18651] Multinode jobs have poor scaling   Nathan Keilbart
• [CP2K-user] [CP2K:18651] Multinode jobs have poor scaling   Eric Patterson
• [CP2K-user] [CP2K:18653] Basis set for Zinc   Parth Rathee
• [CP2K-user] [CP2K:18653] error of NNP simulation   Kordia Bulrat
• [CP2K-user] [CP2K:18655] error of MPI run   'yafei li' via cp2k
• [CP2K-user] [CP2K:18656] Re: Install issues with IBM Power9 processors with Nvidia V100 GPU   Alfio Lazzaro
• [CP2K-user] [CP2K:18657] Re: Install issues with IBM Power9 processors with Nvidia V100 GPU   Nathan Keilbart
• [CP2K-user] [CP2K:18658] Re: Ferromagnetic bulk nickel supercell optimization - multiplicity?   GENG YUAN
• [CP2K-user] [CP2K:18659] Multinode jobs have poor scaling   Nathan Keilbart
• [CP2K-user] [CP2K:18659] SCF converge problem for Ceria   Jessie wang
• [CP2K-user] [CP2K:18659] SCF converge problem for Ceria   'Debmalya Ray' via cp2k
• [CP2K-user] [CP2K:18661] About cutoff benchmarking in Cerium(III) chloride   Aditya Goyal
• [CP2K-user] [CP2K:18662] test of NPROC_REP values in vibrational analysis   Corrado Bacchiocchi
• [CP2K-user] [CP2K:18663] Re: Ferromagnetic bulk nickel supercell optimization - multiplicity?   uca... at ucl.ac.uk
• [CP2K-user] [CP2K:18664] Calculation of the static dielectric constant of a 3D periodic water system   Nathalie Smith
• [CP2K-user] [CP2K:18664] Multinode jobs have poor scaling   Eric Patterson
• [CP2K-user] [CP2K:18665] Error in compiling Cp2k with PLUMED   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:18667] PDOS PBE+U   alberto
• [CP2K-user] [CP2K:18667] Re: Error in compiling Cp2k with PLUMED   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:18669] Re: Error in compiling Cp2k with PLUMED   Krack Matthias
• [CP2K-user] [CP2K:18669] transition dipole moment of periodic system   yawen li
• [CP2K-user] [CP2K:18670] Re: Error in compiling Cp2k with PLUMED   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:18672] metadynamics torsion collective variable range   Andy Wang
• [CP2K-user] [CP2K:18673] the default unit of spin moment in cp2k   peng liu
• [CP2K-user] [CP2K:18674] Energy convergence issue with the GAPW method   Hana
• [CP2K-user] [CP2K:18675] [CP2K] &GEO_OPT→BFGS →TRUST_RADIUS different from the input and output   lingd5805 at gamil.com
• [CP2K-user] [CP2K:18676] Re: [CP2K] &GEO_OPT→BFGS →TRUST_RADIUS different from the input and output   Marcella Iannuzzi
• [CP2K-user] [CP2K:18677] Re: Energy convergence issue with the GAPW method   Marcella Iannuzzi
• [CP2K-user] [CP2K:18678] A question about the form of the analytical force of the Hartree energy in CP2K   chaizi... at gmail.com
• [CP2K-user] [CP2K:18679] CP2K QM/MM simulation exiting with error “The LU factorization in dgetrf failed”   Albin Joy
• [CP2K-user] [CP2K:18680] install CP2K with AOCL instead of ACML   Dan_M
• [CP2K-user] [CP2K:18681] Re: install CP2K with AOCL instead of ACML   Dan_M
• [CP2K-user] [CP2K:18682] DFTB calculations slower in development version cp2k   Roel Van de Ven
• [CP2K-user] [CP2K:18683] Re: Install issues with IBM Power9 processors with Nvidia V100 GPU   Nathan Keilbart
• [CP2K-user] [CP2K:18684] Multinode jobs have poor scaling   Nathan Keilbart
• [CP2K-user] [CP2K:18685] SCCS Calculation does not converge   Hasan Al-Mahayni
• [CP2K-user] [CP2K:18686] Re: SCCS Calculation does not converge   chaizi... at gmail.com
• [CP2K-user] [CP2K:18687] Error with Reftraj ensemble   Kit Joll
• [CP2K-user] [CP2K:18687] Error with Reftraj ensemble   Krack Matthias
• [CP2K-user] [CP2K:18687] Re: SCCS Calculation does not converge   Hasan Al-Mahayni
• [CP2K-user] [CP2K:18689] SCF run not converged   Puneet Chandel
• [CP2K-user] [CP2K:18689] SCF run not converged   Krack Matthias
• [CP2K-user] [CP2K:18691] parallelization when using diag   'k.doblh... at lic.leidenuniv.nl' via cp2k
• [CP2K-user] [CP2K:18691] parallelization when using diag   Jürg Hutter
• [CP2K-user] [CP2K:18693] parallelization when using diag   Marcella Iannuzzi
• [CP2K-user] [CP2K:18693] parallelization when using diag   'Doblhoff-Dier, K. (Katharina)' via cp2k
• [CP2K-user] [CP2K:18695] modification of CELL_ parameters   oandr... at gmail.com
• [CP2K-user] [CP2K:18695] modification of CELL_ parameters   Krack Matthias
• [CP2K-user] [CP2K:18697] modification of CELL_ parameters   oandr... at gmail.com
• [CP2K-user] [CP2K:18697] modification of CELL_ parameters   Krack Matthias
• [CP2K-user] [CP2K:18699] modification of CELL_ parameters   oandr... at gmail.com
• [CP2K-user] [CP2K:18699] modification of CELL_ parameters   Krack Matthias
• [CP2K-user] [CP2K:18701] modification of CELL_ parameters   oandr... at gmail.com
• [CP2K-user] [CP2K:18701] modification of CELL_ parameters   Krack Matthias
• [CP2K-user] [CP2K:18703] modification of CELL_ parameters   Andres Ortega
• [CP2K-user] [CP2K:18703] SCF run not converged   Puneet Chandel
• [CP2K-user] [CP2K:18704] SCF run not converged   Lobna Saeed
• [CP2K-user] [CP2K:18706] Re: DFT+U WARNING F:1456 "unphysical Mulliken charges"   wei cao
• [CP2K-user] [CP2K:18707] question about MD with CP2K   Lorenzo Niccoli
• [CP2K-user] [CP2K:18707] SCF run not converged   Krack Matthias
• [CP2K-user] [CP2K:18709] question about erreurs opt-geo the clays "kaolinite"   ABDELILAH AYAD
• [CP2K-user] [CP2K:18709] question about MD with CP2K   Jürg Hutter
• [CP2K-user] [CP2K:18710] question about erreurs opt-geo the clays "kaolinite"   Krack Matthias
• [CP2K-user] [CP2K:18711] modification of CELL_ parameters   Krack Matthias
• [CP2K-user] [CP2K:18712] question about erreurs opt-geo the clays "kaolinite"   ABDELILAH AYAD
• [CP2K-user] [CP2K:18713] question about erreurs opt-geo the clays "kaolinite"   Krack Matthias
• [CP2K-user] [CP2K:18714] modification of CELL_ parameters   Andres Ortega
• [CP2K-user] [CP2K:18715] modification of CELL_ parameters   Krack Matthias
• [CP2K-user] [CP2K:18716] modification of CELL_ parameters   Andres Ortega
• [CP2K-user] [CP2K:18717] modification of CELL_ parameters   Krack Matthias
• [CP2K-user] [CP2K:18718] modification of CELL_ parameters   Andres Ortega
• [CP2K-user] [CP2K:18720] modification of CELL_ parameters   Krack Matthias
• [CP2K-user] [CP2K:18720] Re: Calculation of the static dielectric constant of a 3D periodic water system   Nathalie Smith
• [CP2K-user] [CP2K:18721] segmentation fault in error file   SHWETA CHOUDHARY
• [CP2K-user] [CP2K:18722] Re: segmentation fault in error file   Krack Matthias
• [CP2K-user] [CP2K:18724] The Extrapolation in NEB calculation   StealFox
• [CP2K-user] [CP2K:18725] Re: On the conceptual meaning of magnetic related directives   Sigma-Jun Lu
• [CP2K-user] [CP2K:18726] Re: tensile loading simulation with cp2k, how to apply a strain rate in one dimention of cell?   wenxue ma
• [CP2K-user] [CP2K:18727] How to specify deformation on simulation box   wenxue ma
• [CP2K-user] [CP2K:18728] What's the difference of stress calculation between [CP2K_INPUT / MOTION / PRINT / STRESS] and [ CP2K_INPUT / FORCE_EVAL / PRINT / STRESS_TENSOR]   wenxue ma
• [CP2K-user] [CP2K:18729] How to calculate strain-stress curves in AIMD?   wenxue ma
• [CP2K-user] [CP2K:18730] How to give charge on particular unit cell of mof   GARIMA
• [CP2K-user] [CP2K:18731] Question erreurs about CLAYS   ABDELILAH AYAD
• [CP2K-user] [CP2K:18731] Question erreurs about CLAYS   Lobna Saeed
• [CP2K-user] [CP2K:18732] Question erreurs about CLAYS   ABDELILAH AYAD
• [CP2K-user] [CP2K:18733] Question erreurs about CLAYS   Lobna Saeed
• [CP2K-user] [CP2K:18734] Question erreurs about CLAYS   ABDELILAH AYAD
• [CP2K-user] [CP2K:18736] how to treat water atoms (Wat) in cif files of minerals   DMITRII Drugov
• [CP2K-user] [CP2K:18737] Dear all   廉永健（lianyongjian）
• [CP2K-user] [CP2K:18738] Re: segmentation fault in error file   Tieyuan Bian
• [CP2K-user] [CP2K:18739] Re: error of MPI run   Tieyuan Bian
• [CP2K-user] [CP2K:18740] Error with Reftraj ensemble   Marcella Iannuzzi
• [CP2K-user] [CP2K:18741] Re: How to give charge on particular unit cell of mof   filipe.t... at gmail.com
• [CP2K-user] [CP2K:18742] Running NVT with CP2K, atoms running out of the box with periodic boundary conditions   陈东
• [CP2K-user] [CP2K:18743] Got more than one wavefunction backupcopies for one MD step   wk li
• [CP2K-user] [CP2K:18744] automatic submission the tasks one by one   HUAN BI
• [CP2K-user] [CP2K:18744] automatic submission the tasks one by one   Lobna Saeed
• [CP2K-user] [CP2K:18745] automatic submission the tasks one by one   Victor Volkov

Last message date: Sat Apr 29 20:18:12 UTC 2023
Archived on: Sat Apr 29 20:18:36 UTC 2023

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