September 2019 Archives by author

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Starting: Sun Sep 1 10:47:08 UTC 2019
Ending: Mon Sep 30 16:38:35 UTC 2019
Messages: 134

• [CP2K-user] [CP2K:12214] Re: Spin Polaization in Kohn-Sham calculations   Krack Matthias (PSI)
• [CP2K-user] [CP2K:12216] Spin Polarization in Kohn-Sham calculations   Krack Matthias (PSI)
• [CP2K-user] [CP2K:12232] CP2K output cif file for converged structure?   Krack Matthias (PSI)
• [CP2K-user] [CP2K:12232] ab intio molecular dynamic   Krack Matthias (PSI)
• [CP2K-user] [CP2K:12286] Reproducing results cross-platform   Krack Matthias (PSI)
• [CP2K-user] Compile error: /usr/bin/ld: cannot find -lhwloc   Solal Amouyal
• [CP2K-user] Compile error: /usr/bin/ld: cannot find -lhwloc   Solal Amouyal
• [CP2K-user] Dipole moments in CP2K   Ant
• [CP2K-user] Dipole moments in CP2K   Ant
• [CP2K-user] How to calculate the ionic conductivity in CP2K (newbie)   Ant
• [CP2K-user] Problems with INITIAL_VIBRATION   Isaac Blanco
• [CP2K-user] Real-time TD-DFT - questions   Bernardo Cardoso
• [CP2K-user] Potential for Cl atom in HCTH120 functional   Nicolás Marcelo Rozas Castro
• [CP2K-user] [CP2K:12184] modelling protein crystals   Pierre Cazade
• [CP2K-user] [CP2K:12183] piezoelectric constants   Pierre Cazade
• [CP2K-user] [CP2K:12220] CUTOFF and REL_CUTOFF   Pierre Cazade
• [CP2K-user] [CP2K:12238] Running Cp2k in parallel using thread in a PC   Pierre Cazade
• [CP2K-user] [CP2K:12239] Running Cp2k in parallel using thread in a PC   Pierre Cazade
• [CP2K-user] [CP2K:12241] Running Cp2k in parallel using thread in a PC   Pierre Cazade
• [CP2K-user] piezoelectric constants   Pierre-André Cazade
• [CP2K-user] modelling protein crystals   Pierre-André Cazade
• [CP2K-user] [CP2K:12185] modelling protein crystals   Pierre-André Cazade
• [CP2K-user] CUTOFF and REL_CUTOFF   Pierre-André Cazade
• [CP2K-user] [CP2K:12283] Running Cp2k in parallel using thread in a PC   Pierre-André Cazade
• [CP2K-user] [CP2K:12283] Running Cp2k in parallel using thread in a PC   Pierre-André Cazade
• [CP2K-user] 10,000 atoms simulation   Pierre-André Cazade
• [CP2K-user] LTO slab cell relaxation problem (cell keep shrinking)   Yute Chan
• [CP2K-user] [CP2K:12238] Running Cp2k in parallel using thread in a PC   Chn
• [CP2K-user] [CP2K:12283] Running Cp2k in parallel using thread in a PC   Chn
• [CP2K-user] [CP2K:12283] Running Cp2k in parallel using thread in a PC   Chn
• [CP2K-user] [CP2K:12209] Re: Spin Polaization in Kohn-Sham calculations   Ron Cohen
• [CP2K-user] too many communicators   Ronald Cohen
• [CP2K-user] Spin Polaization in Kohn-Sham calculations   Ronald Cohen
• [CP2K-user] [CP2K:12209] Re: Spin Polaization in Kohn-Sham calculations   Ronald Cohen
• [CP2K-user] [CP2K:12212] Re: Spin Polaization in Kohn-Sham calculations   Ronald Cohen
• [CP2K-user] [CP2K:12213] Re: Spin Polaization in Kohn-Sham calculations   Ronald Cohen
• [CP2K-user] [CP2K:12215] Spin Polarization in Kohn-Sham calculations   Ronald Cohen
• [CP2K-user] [CP2K:12218] Spin Polarization in Kohn-Sham calculations   Ronald Cohen
• [CP2K-user] Convergence during Geometry optimization   Kshatresh Dutta Dubey
• [CP2K-user] PM6   B Goldf
• [CP2K-user] [CP2K:12201] Re: PM6   B Goldf
• [CP2K-user] [CP2K:12201] PM6 in QM QM possible?   B Goldf
• [CP2K-user] [CP2K:12201] PM6 in QM QM possible?   B Goldf
• [CP2K-user] DELTA_T value in Metadynamics   B Goldf
• [CP2K-user] [CP2K:12201] PM6 in QM QM possible?   B Goldf
• [CP2K-user] Negative Hartree energy in SIC (self-interaction corrected) calculation   Patrick Gono
• [CP2K-user] [CP2K:12253] equilibration MD simulation   Patrick Gono
• [CP2K-user] [CP2K:12272] input topology and cell with CIF format   Patrick Gono
• [CP2K-user] [CP2K:12278] Bond breaking during the optimisation   Patrick Gono
• [CP2K-user] Dipole moments in CP2K   Marcella Iannuzzi
• [CP2K-user] geometry optimization takes very long time to calculate the Hessian   Marcella Iannuzzi
• [CP2K-user] Ionic Relaxation of a Charged Molecule in CP2k using PBE   James
• [CP2K-user] parallel runing   AMIT KUMAR
• [CP2K-user] [CP2K:12112] Problems installing CP2K using libint-v2.5.0-cp2k-lmax-4   Ryosuke Kikuchi
• [CP2K-user] [CP2K:12201] Re: PM6   Thomas Kühne
• [CP2K-user] [CP2K:12205] Ionic Relaxation of a Charged Molecule in CP2k using PBE   Thomas Kühne
• [CP2K-user] [CP2K:12228] nonscc dftb problem   Thomas Kühne
• [CP2K-user] [CP2K:12255] Negative Pressure in NVT ensemble   Thomas Kühne
• [CP2K-user] [CP2K:12264] Negative Pressure in NVT ensemble   Thomas Kühne
• [CP2K-user] Binding energy with charged unit cell   LK
• [CP2K-user] Error with "Cholesky decompose failed"   Jiapeng Liu
• [CP2K-user] M06-2X DFT functional   SUBHASISH MALLICK
• [CP2K-user] Potential for 6-31g* and HYB_GGA_ functional   SUBHASISH MALLICK
• [CP2K-user] [CP2K:12198] Re: Potential for 6-31g* and HYB_GGA_ functional   SUBHASISH MALLICK
• [CP2K-user] Running Cp2k in parallel using thread in a PC   Nikhil Maroli
• [CP2K-user] [CP2K:12238] Running Cp2k in parallel using thread in a PC   Nikhil Maroli
• [CP2K-user] [CP2K:12240] Running Cp2k in parallel using thread in a PC   Nikhil Maroli
• [CP2K-user] Bond breaking during the optimisation   Nikhil Maroli
• [CP2K-user] The specified OLD file <job4-r-0.inp> cannot be opened. It does not * * | exist. Data directory path: /home/user2/cp2k-6.1.0/data   Nikhil Maroli
• [CP2K-user] [CP2K:12226] Compile error: /usr/bin/ld: cannot find -lhwloc   Tiziano Müller
• [CP2K-user] Using MPIRUN with OCTAHEDRAL CELL   Rui Neves
• [CP2K-user] def2 basis set   Jorge Olivares
• [CP2K-user] [CP2K:12174] def2 basis set   Jorge Olivares
• [CP2K-user] Reproducing results cross-platform   Timo van Opstal
• [CP2K-user] [CP2K:12286] Reproducing results cross-platform   Timo van Opstal
• [CP2K-user] How to use optB88-vdW functional correctly in cp2k?   Nimali Rathnayake
• [CP2K-user] [CP2K:12250] How to use optB88-vdW functional correctly in cp2k?   Nimali Rathnayake
• [CP2K-user] How to calculate the theoretical capacity for battery anode material using cp2k?   Nimali Rathnayake
• [CP2K-user] How to calculate the theoretical capacity for battery anode material using cp2k?   Nimali Rathnayake
• [CP2K-user] Potential for 6-31g* and HYB_GGA_ functional   Vladimir Rybkin
• [CP2K-user] Spin Polaization in Kohn-Sham calculations   Vladimir Rybkin
• [CP2K-user] [CP2K:12145] Spin polarised calculation for bulk iron (16 atoms)   Ari Paavo Seitsonen
• [CP2K-user] [CP2K:12283] Running Cp2k in parallel using thread in a PC   Ari Paavo Seitsonen
• [CP2K-user] Negative Pressure in NVT ensemble   Ramanish Singh
• [CP2K-user] [CP2K:12255] Negative Pressure in NVT ensemble   Ramanish Singh
• [CP2K-user] [CP2K:12264] Negative Pressure in NVT ensemble   Ramanish Singh
• [CP2K-user] M06-2X DFT functional   Frederick Stein
• [CP2K-user] SCAN functional implementation in cp2k   Frederick Stein
• [CP2K-user] need suggestions to speed up hybrid functionals with ADMM   Geng Sun
• [CP2K-user] need suggestions to speed up hybrid functionals with ADMM   Geng Sun
• [CP2K-user] input topology and cell with CIF format   Geng Sun
• [CP2K-user] [CP2K:12272] input topology and cell with CIF format   Geng Sun
• [CP2K-user] How to set gaussian witdh in Metadynamics ?   Nam Tran
• [CP2K-user] DELTA_T value in Metadynamics   Nam Tran
• [CP2K-user] SCF run NOT converged with geometry optimization   Travis
• [CP2K-user] [CP2K:12283] Running Cp2k in parallel using thread in a PC   Travis
• [CP2K-user] CP2K output cif file for converged structure?   Stephen Vicchio
• [CP2K-user] KPOINT-SMEARING   Matt W
• [CP2K-user] [CP2K:12201] PM6 in QM QM possible?   Matt W
• [CP2K-user] need suggestions to speed up hybrid functionals with ADMM   Matt W
• [CP2K-user] geometry optimization takes very long time to calculate the Hessian   Xiaoming Wang
• [CP2K-user] nonscc dftb problem   Xin Wu
• [CP2K-user] charged slab calculation: how to modify the valence electron number?   Canglang Yao
• [CP2K-user] [CP2K:12267] charged slab calculation: how to modify the valence electron number?   Canglang Yao
• [CP2K-user] Would you please check and modify the input file for me?   Wei Zhang
• [CP2K-user] SCF run NOT converged with geometry optimization   Wei Zhang
• [CP2K-user] [CP2K:12246] Re: SCF run NOT converged with geometry optimization   Wei Zhang
• [CP2K-user] ab intio molecular dynamic   shabnam borji
• [CP2K-user] equilibration MD simulation   shabnam borji
• [CP2K-user] Effective Screening Medium (ESM) application in Charged Slab.   shabnam borji
• [CP2K-user] [CP2K:12162] Basis set and functional for Cs-Pb-Br Perovskite structure   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:12165] Potential fo Cl in HCTH120 functional   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:12174] def2 basis set   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:12180] piezoelectric constants   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:12182] modelling protein crystals   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:12191] Convergence during Geometry optimization   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:12185] modelling protein crystals   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:12196] modelling protein crystals   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:12186] piezoelectric constants   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:12210] Re: Spin Polaization in Kohn-Sham calculations   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:12212] Re: Spin Polaization in Kohn-Sham calculations   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:12218] CUTOFF and REL_CUTOFF   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:12249] How to use optB88-vdW functional correctly in cp2k?   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:12258] Binding energy with charged unit cell   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:12268] Binding energy with charged unit cell   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:12267] charged slab calculation: how to modify the valence electron number?   hut... at chem.uzh.ch
• [CP2K-user] SCAN functional implementation in cp2k   edin14042
• [CP2K-user] KPOINT-SMEARING   simin pahlavi
• [CP2K-user] KPOINT-SMEARING   simin pahlavi
• [CP2K-user] nonscc dftb problem   simin pahlavi
• [CP2K-user] nonscc dftb problem   simin pahlavi
• [CP2K-user] [CP2K:12228] nonscc dftb problem   simin pahlavi
• [CP2K-user] CPASSERT failed   kazimieras tamoliunas
• [CP2K-user] [CP2K:12200] CPASSERT failed   kazimieras tamoliunas

Last message date: Mon Sep 30 16:38:35 UTC 2019
Archived on: Thu Mar 3 11:47:43 UTC 2022

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