April 2015 Archives by subject
Starting: Wed Apr 1 08:21:12 UTC 2015
Ending: Thu Apr 30 21:50:53 UTC 2015
Messages: 103
- [CP2K:3942] PES Scan B3LYP
Houwen
- [CP2K:3942] PES Scan B3LYP
Matt W
- [CP2K:6334] Re: Problem with GEO_CHECK and neighbor list distances
ghislain.m... at gmail.com
- [CP2K:6337] Disp. correction-related parameters
mpol
- [CP2K:6353] Re: Electronic structure of CeO2 greatly depends on initial guess of wave function in OT method
Lei Li
- [CP2K:6353] Re: Electronic structure of CeO2 greatly depends on initial guess of wave function in OT method
Matt W
- [CP2K:6359] Re: Electronic structure of CeO2 greatly depends on initial guess of wave function in OT method
Lei Li
- [CP2K:6359] Re: Electronic structure of CeO2 greatly depends on initial guess of wave function in OT method
Lei Li
- [CP2K:6359] Re: Electronic structure of CeO2 greatly depends on initial guess of wave function in OT method
Matt W
- [CP2K:6362] Re: Electronic structure of CeO2 greatly depends on initial guess of wave function in OT method
Lei Li
- [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
- [CP2K:6374] FES for metadynamics in polar coordinates
Teodoro Laino
- [CP2K:6374] FES for metadynamics in polar coordinates
Raphael Peltzer
- [CP2K:6379] Can I use cp2k for these 2 simulations?
hut... at chem.uzh.ch
- [CP2K:6382] Performing the reduced QM/MM calculation entirely classically in Adaptive Buffered Fore Mixing
Noam Bernstein
- [CP2K:6386] External_pressure
Bharat Sharma
- [CP2K:6386] External_pressure
tao liu
- [CP2K:6398] Metadynamics for O-H bond rotation
Petko Petkov
- [CP2K:6398] Metadynamics for O-H bond rotation
Sohag Biswas
- [CP2K:6403] CP2K Hangs
Irtaza Hassan
- [CP2K:6403] CP2K Hangs
Samuel Andermatt
- [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: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
- [CP2K:6419] PLUMED 2 only running on 1 core
Iain Bethune
- [CP2K:6419] PLUMED 2 only running on 1 core
Iain Bethune
- [CP2K:6420] Finite-electronic-temperature DFT study
Sasha Batyrev
- [CP2K:6426] MD NVT run cost more time after running about 200 steps
Krack, Matthias
- [CP2K:6432] Problems with GAPW + external potential
hut... at chem.uzh.ch
- [CP2K:6432] Problems with GAPW + external potential
Juha Ritala
- [CP2K:6436] MD after running about 2000 steps, electronic steps cost more time,even longer than 1000s
hut... at chem.uzh.ch
- Calculating the charge difference should include the ghost atoms or not ?
sungen... at gmail.com
- Can I use cp2k for these 2 simulations?
jashimuddi... at gmail.com
- 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 Hangs
mk3... at nyu.edu
- CP2K Hangs
Matt W
- CP2K Hangs
Manav Kumar
- cp2k running ionomer always error
Linda Sundarti
- DFTB ERROR
irti
- DFTB ERROR
irti
- 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
- elpa 2014
Vedran Miletić
- elpa 2014
Vedran Miletić
- External_pressure
tao liu
- fail for standard DIAGONALIZATION
jumin... at gmail.com
- FES for metadynamics in polar coordinates
Raphael Peltzer
- Finite-electronic-temperature DFT study
Max
- Finite-electronic-temperature DFT study
M. Brehm
- 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
- How to use smooth method to promote the convergence of the CUTOFF
Geng Sun
- implementation solid-state NEB method in CP2K
S Ling
- IR intensity units
Daria
- Issue Compiling CP2K(POPT) - MPI + CUDA
Andreas Glöss
- 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
- Knowing electronic transition
Raghavendra V
- 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
- MD after running about 2000 steps, electronic steps cost more time,even longer than 1000s
jumin... at gmail.com
- 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
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
- MD runs with random initial velocities
Abhi
- MD runs with random initial velocities
Samuel Andermatt
- MD runs with random initial velocities
Abhi
- Metadynamics for O-H bond rotation
Sohag Biswas
- 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
- 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
- Overlap matrix printing
Ivan Infante
- Overlap matrix printing
Matthias Krack
- Performing the reduced QM/MM calculation entirely classically in Adaptive Buffered Fore Mixing
Lauri Himanen
- PLUMED 2 only running on 1 core
Valsson
- Problems with GAPW + external potential
Juha Ritala
- QM/MM wth core-shell model
Chris Lee
- QTAIM analysis of QS density
Tobias Kraemer
- QTAIM analysis of QS density
Matthias Krack
- QTAIM analysis of QS density
Tobias Kraemer
- Self interaction correction scheme (SIC)
Andrei Buin
- Slow converge of cutoff
sungen... at gmail.com
- The unit of the V_HARTREE_CUBE file
Zhendong Guo
- The unit of the V_HARTREE_CUBE file
Samuel Andermatt
- XC_GRID section ( XC_SMOOTH_RHO and XC_DERIV)
Himanshu Goel
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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