June 2017 Archives by thread
Starting: Thu Jun 1 15:31:36 UTC 2017
Ending: Fri Jun 30 13:32:26 UTC 2017
Messages: 143
- Bulk potential energy by different methods
Sebastian Hütter
- 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
- error in qmmm simulation
Sun Tao
- EAM force field parameter file of Cu
郭胜强
- CELL_OPT convergence issues (energy unstable becomes positive)
illidanus... at gmail.com
- TWITTER
rizwan.nabi88
- CENSORSHIP
rizwan.nabi88
- Error Compiling 4.1 with Libsmm
Peter Gillespie
- CP2K treating identical geometries differently
Richard Edwards
- MM simulation for orthorhombic box of water?
Rahul Hardikar
- How to check for spin contamination in CP2K
Natalie Austin
- [CP2K:8838] Ab - initio MD of pure sodium
Aniruddha Dive
- Problem CELL_OPT
carlo antonio pignedoli
- Simulating of pure sodium metal using CP2K
Aniruddha Dive
- QM region heating up and crashing
Dries Van Rompaey
- How to run a classical MD in a system consists of H2O , H and OH
younglee... at gmail.com
- reference on how cp2k calculate BSSE??
eft rsd
- ELPA, compiled, linked, but CP2K does't recognize
Luiz Fernando Lopes Oliveira
- [CP2K:9101] ELPA, compiled, linked, but CP2K does't recognize
Ole Schütt
- [CP2K:9101] ELPA, compiled, linked, but CP2K does't recognize
Luiz Fernando Lopes Oliveira
- [CP2K:9105] ELPA, compiled, linked, but CP2K does't recognize
Ole Schütt
- [CP2K:9105] ELPA, compiled, linked, but CP2K does't recognize
Luiz Fernando Lopes Oliveira
- [CP2K:9107] ELPA, compiled, linked, but CP2K does't recognize
Ole Schütt
- [CP2K:9107] ELPA, compiled, linked, but CP2K does't recognize
Luiz Fernando Lopes Oliveira
- Calculation of Ionisation Energy
sreepr... at gmail.com
- QM/MM calculation: how to extract spin population analysis
user1234
- QM/MM scaling problem
Chenghan
- Electron Transfer Parameters (Marcus)
sreepr... 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
- How is pressure calculated
mdsimula... at gmail.com
- Calculation of band gap using QMMM
jts2t... at gmail.com
- Geometry optimization with constrains on cell parameters
Cristiana Passiu
- Getting started with CP2K
Henrique Junior
- Is the total energy for charged systems reliable?
Cristiana Passiu
- cutoff value optimization question
Evgeniy Gr
- Geometry optimization - low settings optimized structure and high settings optimized structure.
Matthias Krack
- DFTB3 in CP2K
Sun Tao
- Errors while compiling with ELPA
Luiz Fernando Lopes Oliveira
- How to plot band structure
jts2t... at gmail.com
- Modeling electrostatic response in classical MD for metal-liquid interface
Prasenjit Ghosh
- BSSE
tfran... at gmail.com
- LIBXSMM (cp2kflags?)
Luiz Fernando Lopes Oliveira
- Error obtained when adding a BAND_STRUCTURE section in the input
Cristiana Passiu
- New atom types and topology/parameter files
Christoph
- K-point and DOS
younglee... at gmail.com
- wB97X-D functional with libxc-3.0.0
John Herr
- Some questions in the NEB example.
Chris K. Lee
- Reading/Specifying forcefields with FIST
Nuri Yazdani
- Mulliken charge of atoms in mos2 monolayer is wrong
Chanwoo Noh
- Intel compiler 2017+openmpi2.1.1
Luca
- How to analyze the *.out file ?
jts2t... at gmail.com
- adding charge to surface
CP2K user
Last message date:
Fri Jun 30 13:32:26 UTC 2017
Archived on: Thu Mar 3 11:47:39 UTC 2022
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