June 2017 Archives by author

• Messages sorted by: [ thread ] [ subject ] [ date ]
• More info on this list...

Starting: Thu Jun 1 15:31:36 UTC 2017
Ending: Fri Jun 30 13:32:26 UTC 2017
Messages: 143

• [CP2K:9093] Re: Problem CELL_OPT   Krack Matthias (PSI)
• How to check for spin contamination in CP2K   Natalie Austin
• How to check for spin contamination in CP2K   Natalie Austin
• How to check for spin contamination in CP2K   Natalie Austin
• How to check for spin contamination in CP2K   Natalie Austin
• QM/MM scaling problem   Chenghan
• New atom types and topology/parameter files   Christoph
• New atom types and topology/parameter files   Christoph
• [CP2K:8838] Ab - initio MD of pure sodium   Aniruddha Dive
• Simulating of pure sodium metal using CP2K   Aniruddha Dive
• CP2K treating identical geometries differently   Richard Edwards
• CP2K treating identical geometries differently   Richard Edwards
• [CP2K:9148] BSSE   Tommaso Francese
• [CP2K:9153] Re: BSSE   Tommaso Francese
• Modeling electrostatic response in classical MD for metal-liquid interface   Prasenjit Ghosh
• [CP2K:9143] Modeling electrostatic response in classical MD for metal-liquid interface   Prasenjit Ghosh
• [CP2K:9150] Modeling electrostatic response in classical MD for metal-liquid interface   Prasenjit Ghosh
• Error Compiling 4.1 with Libsmm   Peter Gillespie
• Error Compiling 4.1 with Libsmm   Peter Gillespie
• [CP2K:9143] Modeling electrostatic response in classical MD for metal-liquid interface   Dorothea Golze
• [CP2K:9147] Modeling electrostatic response in classical MD for metal-liquid interface   Dorothea Golze
• cutoff value optimization question   Evgeniy Gr
• [CP2K:9130] cutoff value optimization question   Evgeniy Gr
• MM simulation for orthorhombic box of water?   Rahul Hardikar
• MM simulation for orthorhombic box of water?   Rahul Hardikar
• wB97X-D functional with libxc-3.0.0   John Herr
• Electron Transfer Parameters (Marcus)   Nico Holmberg
• Reference paper about the implementation of the QMMM   Nico Holmberg
• Getting started with CP2K   Nico Holmberg
• Is the total energy for charged systems reliable?   Nico Holmberg
• Error obtained when adding a BAND_STRUCTURE section in the input   Nico Holmberg
• LIBXSMM (cp2kflags?)   Nico Holmberg
• Error obtained when adding a BAND_STRUCTURE section in the input   Nico Holmberg
• [CP2K:9158] Re: LIBXSMM (cp2kflags?)   Nico Holmberg
• LIBXSMM (cp2kflags?)   Nico Holmberg
• Bulk potential energy by different methods   Sebastian Hütter
• Bulk potential energy by different methods   Sebastian Hütter
• Bulk potential energy by different methods   Sebastian Hütter
• Bulk potential energy by different methods   Sebastian Hütter
• Bulk potential energy by different methods   Sebastian Hütter
• MM simulation for orthorhombic box of water?   Marcella Iannuzzi
• Getting started with CP2K   Henrique Junior
• [CP2K:9128] Re: Getting started with CP2K   Henrique C. S. Junior
• Bulk potential energy by different methods   Matthias Krack
• Problem CELL_OPT   Matthias Krack
• Geometry optimization - low settings optimized structure and high settings optimized structure.   Matthias Krack
• Error Compiling 4.1 with Libsmm   Alfio Lazzaro
• Error Compiling 4.1 with Libsmm   Alfio Lazzaro
• Some questions in the NEB example.   Chris K. Lee
• Intel compiler 2017+openmpi2.1.1   Luca
• Intel compiler 2017+openmpi2.1.1   Luca
• [CP2K:9158] Re: LIBXSMM (cp2kflags?)   Dominik 'Rathann' Mierzejewski
• [CP2K:9178] Re: LIBXSMM (cp2kflags?)   Dominik 'Rathann' Mierzejewski
• Mulliken charge of atoms in mos2 monolayer is wrong   Chanwoo Noh
• How to analyze the *.out file ?   Chanwoo Noh
• ELPA, compiled, linked, but CP2K does't recognize   Luiz Fernando Lopes Oliveira
• [CP2K:9101] ELPA, compiled, linked, but CP2K does't recognize   Luiz Fernando Lopes Oliveira
• [CP2K:9105] ELPA, compiled, linked, but CP2K does't recognize   Luiz Fernando Lopes Oliveira
• [CP2K:9107] ELPA, compiled, linked, but CP2K does't recognize   Luiz Fernando Lopes Oliveira
• Errors while compiling with ELPA   Luiz Fernando Lopes Oliveira
• LIBXSMM (cp2kflags?)   Luiz Fernando Lopes Oliveira
• [CP2K:9139] Errors while compiling with ELPA   Luiz Fernando Lopes Oliveira
• LIBXSMM (cp2kflags?)   Luiz Fernando Lopes Oliveira
• [CP2K:9158] Re: LIBXSMM (cp2kflags?)   Hans Pabst
• Geometry optimization with constrains on cell parameters   Cristiana Passiu
• Is the total energy for charged systems reliable?   Cristiana Passiu
• Error obtained when adding a BAND_STRUCTURE section in the input   Cristiana Passiu
• Error obtained when adding a BAND_STRUCTURE section in the input   Cristiana Passiu
• Is the total energy for charged systems reliable?   Cristiana Passiu
• A couple of screenshots of the CP2K Graphical User-Interface please?   Dries Van Rompaey
• How to check for spin contamination in CP2K   Dries Van Rompaey
• QM region heating up and crashing   Dries Van Rompaey
• Geometry optimization with constrains on cell parameters   Dries Van Rompaey
• Is it possible in CP2K to determine Individual Bond Dissociation Energy for any Bond in organic molecules?   Vladimir Rybkin
• Is it possible in CP2K to determine Individual Bond Dissociation Energy for any Bond in organic molecules?   Vladimir Rybkin
• How to check for spin contamination in CP2K   Vladimir Rybkin
• How to check for spin contamination in CP2K   Vladimir Rybkin
• [CP2K:9101] ELPA, compiled, linked, but CP2K does't recognize   Ole Schütt
• [CP2K:9105] ELPA, compiled, linked, but CP2K does't recognize   Ole Schütt
• [CP2K:9107] ELPA, compiled, linked, but CP2K does't recognize   Ole Schütt
• [CP2K:9139] Errors while compiling with ELPA   Ole Schütt
• Is it possible in CP2K to determine Individual Bond Dissociation Energy for any Bond in organic molecules?   Susmita/Rajib
• Is it possible in CP2K to determine Individual Bond Dissociation Energy for any Bond in organic molecules?   Susmita/Rajib
• Is it possible in CP2K to determine Individual Bond Dissociation Energy for any Bond in organic molecules?   Susmita/Rajib
• A couple of screenshots of the CP2K Graphical User-Interface please?   Susmita/Rajib
• Is it possible in CP2K to determine Individual Bond Dissociation Energy for any Bond in organic molecules?   Susmita/Rajib
• Is it possible in CP2K to determine Individual Bond Dissociation Energy for any Bond in organic molecules?   Susmita/Rajib
• error in qmmm simulation   Sun Tao
• error in qmmm simulation   Sun Tao
• DFTB3 in CP2K   Sun Tao
• [CP2K:9117] Re: Some questions about the "UREA Zwitterion" tutorial   William Tao
• Bulk potential energy by different methods   Matt W
• Bulk potential energy by different methods   Matt W
• Bulk potential energy by different methods   Matt W
• Bulk potential energy by different methods   Matt W
• CELL_OPT convergence issues (energy unstable becomes positive)   Matt W
• CP2K treating identical geometries differently   Matt W
• CP2K treating identical geometries differently   Matt W
• How to check for spin contamination in CP2K   Matt W
• Calculation of Ionisation Energy   Matt W
• QM/MM calculation: how to extract spin population analysis   Matt W
• QM/MM scaling problem   Matt W
• Mulliken charge of atoms in mos2 monolayer is wrong   Matt W
• Reading/Specifying forcefields with FIST   Nuri Yazdani
• New atom types and topology/parameter files   Ghazaleh Zm
• [CP2K:9096] Simulating of pure sodium metal using CP2K   hut... at chem.uzh.ch
• [CP2K:9119] How is pressure calculated   hut... at chem.uzh.ch
• [CP2K:9130] cutoff value optimization question   hut... at chem.uzh.ch
• [CP2K:9138] DFTB3 in CP2K   hut... at chem.uzh.ch
• [CP2K:9145] BSSE   hut... at chem.uzh.ch
• [CP2K:9153] Re: BSSE   hut... at chem.uzh.ch
• [CP2K:9170] wB97X-D functional with libxc-3.0.0   hut... at chem.uzh.ch
• [CP2K:9180] adding charge to surface   hut... at chem.uzh.ch
• Geometry optimization - low settings optimized structure and high settings optimized structure.   ganta.pra... at gmail.com
• Geometry optimization - low settings optimized structure and high settings optimized structure.   ganta.pra... at gmail.com
• CELL_OPT convergence issues (energy unstable becomes positive)   illidanus... at gmail.com
• CELL_OPT convergence issues (energy unstable becomes positive)   illidanus... at gmail.com
• CELL_OPT convergence issues (energy unstable becomes positive)   illidanus... at gmail.com
• Reference paper about the implementation of the QMMM   jts2t... at gmail.com
• Some questions about the "UREA Zwitterion" tutorial   jts2t... at gmail.com
• Reference paper about the implementation of the QMMM   jts2t... at gmail.com
• Calculation of band gap using QMMM   jts2t... at gmail.com
• How to plot band structure   jts2t... at gmail.com
• K-point and DOS   jts2t... at gmail.com
• How to analyze the *.out file ?   jts2t... at gmail.com
• How to analyze the *.out file ?   jts2t... at gmail.com
• How is pressure calculated   mdsimula... at gmail.com
• Calculation of Ionisation Energy   sreepr... at gmail.com
• Electron Transfer Parameters (Marcus)   sreepr... at gmail.com
• BSSE   tfran... at gmail.com
• BSSE   tfran... at gmail.com
• How to run a classical MD in a system consists of H2O , H and OH   younglee... at gmail.com
• K-point and DOS   younglee... at gmail.com
• Problem CELL_OPT   carlo antonio pignedoli
• [CP2K:9092] Re: Problem CELL_OPT   carlo antonio pignedoli
• [CP2K:9092] Re: Problem CELL_OPT   carlo antonio pignedoli
• TWITTER   rizwan.nabi88
• CENSORSHIP   rizwan.nabi88
• reference on how cp2k calculate BSSE??   eft rsd
• adding charge to surface   CP2K user
• [CP2K:9180] adding charge to surface   CP2K user
• QM/MM calculation: how to extract spin population analysis   user1234
• EAM force field parameter file of Cu   郭胜强

Last message date: Fri Jun 30 13:32:26 UTC 2017
Archived on: Thu Mar 3 11:47:39 UTC 2022

• Messages sorted by: [ thread ] [ subject ] [ date ]
• More info on this list...