April 2015 Archives by thread

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Starting: Wed Apr 1 08:21:12 UTC 2015
Ending: Thu Apr 30 21:50:53 UTC 2015
Messages: 103

QM/MM wth core-shell model Chris Lee
[CP2K:6337] Disp. correction-related parameters mpol
[CP2K:6334] Re: Problem with GEO_CHECK and neighbor list distances ghislain.m... at gmail.com
XC_GRID section ( XC_SMOOTH_RHO and XC_DERIV) Himanshu Goel
Can I use NEB to find the charge transfer intermediate ? Houwen
- Can I use NEB to find the charge transfer intermediate ? Florian Schiffmann
- Can I use NEB to find the charge transfer intermediate ? Abhishek Bagusetty
cp2k running ionomer always error Linda Sundarti
How to run proton conductivity in CP2K Linda Sundarti
- How to run proton conductivity in CP2K Samuel Andermatt
  - How to run proton conductivity in CP2K Linda Sundarti
elpa 2014 Vedran Miletić
- elpa 2014 Vedran Miletić
Electronic structure of CeO2 greatly depends on initial guess of wave function in OT method Florian Schiffmann
- Electronic structure of CeO2 greatly depends on initial guess of wave function in OT method stclair
  - Electronic structure of CeO2 greatly depends on initial guess of wave function in OT method Florian Schiffmann
- Electronic structure of CeO2 greatly depends on initial guess of wave function in OT method stclair
MD runs with random initial velocities Abhi
- MD runs with random initial velocities Samuel Andermatt
  - MD runs with random initial velocities Abhi
Calculating the charge difference should include the ghost atoms or not ? sungen... at gmail.com
- [CP2K:6365] Calculating the charge difference should include the ghost atoms or not ? SRKC Sharma Yamijala
  - [CP2K:6365] Calculating the charge difference should include the ghost atoms or not ? sungen... at gmail.com
Slow converge of cutoff sungen... at gmail.com
Knowing electronic transition Raghavendra V
[CP2K:3942] PES Scan B3LYP Houwen
- [CP2K:3942] PES Scan B3LYP Matt W
FES for metadynamics in polar coordinates Raphael Peltzer
- [CP2K:6374] FES for metadynamics in polar coordinates Teodoro Laino
  - [CP2K:6374] FES for metadynamics in polar coordinates Raphael Peltzer
Issue Compiling CP2K(POPT) - MPI + CUDA Andreas Glöss
How to use smooth method to promote the convergence of the CUTOFF Geng Sun
Can I use cp2k for these 2 simulations? jashimuddi... at gmail.com
- [CP2K:6379] Can I use cp2k for these 2 simulations? hut... at chem.uzh.ch
Nodes are going to AU state after running job with GPU card Sohag Biswas
- Nodes are going to AU state after running job with GPU card Samuel Andermatt
  - Nodes are going to AU state after running job with GPU card Sohag Biswas
    - Nodes are going to AU state after running job with GPU card Samuel Andermatt
    - Nodes are going to AU state after running job with GPU card Sohag Biswas
Performing the reduced QM/MM calculation entirely classically in Adaptive Buffered Fore Mixing Lauri Himanen
- [CP2K:6382] Performing the reduced QM/MM calculation entirely classically in Adaptive Buffered Fore Mixing Noam Bernstein
implementation solid-state NEB method in CP2K S Ling
External_pressure tao liu
- [CP2K:6386] External_pressure Bharat Sharma
  - [CP2K:6386] External_pressure tao liu
Is there some code to read, write and modify WFN files 姚懿
- Is there some code to read, write and modify WFN files 姚懿
The unit of the V_HARTREE_CUBE file Zhendong Guo
- The unit of the V_HARTREE_CUBE file Samuel Andermatt
QTAIM analysis of QS density Tobias Kraemer
- QTAIM analysis of QS density Matthias Krack
- QTAIM analysis of QS density Tobias Kraemer
Metadynamics for O-H bond rotation Sohag Biswas
- [CP2K:6398] Metadynamics for O-H bond rotation Petko Petkov
  - [CP2K:6398] Metadynamics for O-H bond rotation Sohag Biswas
CP2K Hangs mk3... at nyu.edu
- CP2K Hangs Matt W
  - CP2K Hangs Manav Kumar
    - [CP2K:6405] Re: CP2K Hangs Jen-Chang Chen
    - [CP2K:6405] Re: CP2K Hangs Manav Kumar
    - [CP2K:6407] Re: CP2K Hangs Jen-Chang Chen
    - [CP2K:6407] Re: CP2K Hangs Manav Kumar
- [CP2K:6403] CP2K Hangs Irtaza Hassan
  - [CP2K:6403] CP2K Hangs Samuel Andermatt
Overlap matrix printing Ivan Infante
- Overlap matrix printing Matthias Krack
fail for standard DIAGONALIZATION jumin... at gmail.com
- [CP2K:6412] fail for standard DIAGONALIZATION hut... at chem.uzh.ch
  - [CP2K:6412] fail for standard DIAGONALIZATION jumin... at gmail.com
    - [CP2K:6412] fail for standard DIAGONALIZATION Samuel Andermatt
DFTB ERROR irti
- DFTB ERROR irti
Metadynamics Questions: COLVARs yielding unexpected values. Christopher O'Brien
- Metadynamics Questions: COLVARs yielding unexpected values. Rolf David
  - Metadynamics Questions: COLVARs yielding unexpected values. Christopher O'Brien
    - Metadynamics Questions: COLVARs yielding unexpected values. Rolf David
- Metadynamics Questions: COLVARs yielding unexpected values. Christopher O'Brien
PLUMED 2 only running on 1 core Valsson
- [CP2K:6419] PLUMED 2 only running on 1 core Iain Bethune
  - [CP2K:6419] PLUMED 2 only running on 1 core Iain Bethune
Finite-electronic-temperature DFT study Max
- Finite-electronic-temperature DFT study M. Brehm
- [CP2K:6420] Finite-electronic-temperature DFT study Sasha Batyrev
IR intensity units Daria
MD NVT run cost more time after running about 200 steps jumin... at gmail.com
- [CP2K:6426] MD NVT run cost more time after running about 200 steps Krack, Matthias
- MD NVT run cost more time after running about 200 steps jumin... at gmail.com
  - MD NVT run cost more time after running about 200 steps Matthias Krack
- MD NVT run cost more time after running about 200 steps jumin... at gmail.com
Problems with GAPW + external potential Juha Ritala
- [CP2K:6432] Problems with GAPW + external potential hut... at chem.uzh.ch
  - [CP2K:6432] Problems with GAPW + external potential Juha Ritala
Self interaction correction scheme (SIC) Andrei Buin
MD after running about 2000 steps, electronic steps cost more time,even longer than 1000s jumin... at gmail.com
- MD after running about 2000 steps, electronic steps cost more time,even longer than 1000s Samuel Andermatt
- [CP2K:6436] MD after running about 2000 steps, electronic steps cost more time,even longer than 1000s hut... at chem.uzh.ch
- MD after running about 2000 steps, electronic steps cost more time,even longer than 1000s jumin... at gmail.com

Last message date: Thu Apr 30 21:50:53 UTC 2015
Archived on: Thu Mar 3 11:47:35 UTC 2022

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