June 2015 Archives by thread

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Starting: Mon Jun 1 18:35:08 UTC 2015
Ending: Tue Jun 30 22:29:30 UTC 2015
Messages: 158

[CP2K:6545] Re: reading dcd files Steve Schmerler
- [CP2K:6545] Re: reading dcd files Ole Schütt
  - [CP2K:6569] Re: reading dcd files Steve Schmerler
    - [CP2K:6569] Re: reading dcd files Steve Schmerler
[CP2K:6441] Problems with GAPW + external potential Matt W
[CP2K:6506] SCF always not converged in molecule that has ionic interaction (running QMMM) Linda Sundarti
- [CP2K:6506] SCF always not converged in molecule that has ionic interaction (running QMMM) Linda Sundarti
Inverse Participation Ratio JQ
- Inverse Participation Ratio JQ
Compilation error(s) on Mac OS X 10.10 (Mavericks) Marco Caccin
- Compilation error(s) on Mac OS X 10.10 (Mavericks) Alfio Lazzaro
  - Compilation error(s) on Mac OS X 10.10 (Mavericks) Marco Caccin
Thermal properties of metals with CP2K Ying Zhang
- [CP2K:6637] Re: Thermal properties of metals with CP2K Alex
Can CP2K be used in finite electronic temperature DFT-MD calculation? if can, how to use? jian... at gmail.com
- Can CP2K be used in finite electronic temperature DFT-MD calculation? if can, how to use? jian... at gmail.com
  - Can CP2K be used in finite electronic temperature DFT-MD calculation? if can, how to use? Samuel Andermatt
  - Can CP2K be used in finite electronic temperature DFT-MD calculation? if can, how to use? Samuel Andermatt
    - Can CP2K be used in finite electronic temperature DFT-MD calculation? if can, how to use? Matt W
- Can CP2K be used in finite electronic temperature DFT-MD calculation? if can, how to use? jian... at gmail.com
  - [CP2K:6710] Re: Can CP2K be used in finite electronic temperature DFT-MD calculation? if can, how to use? Ari Paavo Seitsonen
Periodic DFT calculation with B3LYP Abhishek Bagusetty
- Periodic DFT calculation with B3LYP Rolf David
  - Periodic DFT calculation with B3LYP Abhishek Bagusetty
- Periodic DFT calculation with B3LYP Rolf David
  - Periodic DFT calculation with B3LYP Abhishek Bagusetty
SCF converged but in the end process SCF not converged Linda Sundarti
- SCF converged but in the end process SCF not converged Samuel Andermatt
  - SCF converged but in the end process SCF not converged Linda Sundarti
- SCF converged but in the end process SCF not converged Rolf David
  - SCF converged but in the end process SCF not converged Linda Sundarti
- SCF converged but in the end process SCF not converged Rolf David
  - SCF converged but in the end process SCF not converged Linda Sundarti
- SCF converged but in the end process SCF not converged Rolf David
  - SCF converged but in the end process SCF not converged Linda Sundarti
Finding correct volume using NVT calculations bharat
- Finding correct volume using NVT calculations Samuel Andermatt
[CP2K:6596] The structure was disordered in geometry optimization S Ling
- [CP2K:6596] The structure was disordered in geometry optimization Jingyun Ye
Segmentation fault QM/MM polarizable water ghislain.m... at gmail.com
Errors in regtests, CP2K 2.6 bbry... at gmail.com
- Errors in regtests, CP2K 2.6 Samuel Andermatt
- [CP2K:6600] Errors in regtests, CP2K 2.6 Iain Bethune
  - [CP2K:6600] Errors in regtests, CP2K 2.6 bbry... at gmail.com
    - [CP2K:6600] Errors in regtests, CP2K 2.6 bbry... at gmail.com
    - [CP2K:6600] Errors in regtests, CP2K 2.6 Andreas Glöss
    - [CP2K:6600] Errors in regtests, CP2K 2.6 bbry... at gmail.com
The warning in the MD calculation jian... at gmail.com
- The warning in the MD calculation Marcella Iannuzzi
  - The warning in the MD calculation jian... at gmail.com
Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors Rolf David
- [CP2K:6608] Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors Iain Bethune
- Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors Rolf David
- Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors Rolf David
  - [CP2K:6627] Re: Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors Frank Uhlig
  - Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors Alfio Lazzaro
- Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors Rolf David
problems with section CENTER of the input file Rizwan Nabi
- problems with section CENTER of the input file Samuel Andermatt
- problems with section CENTER of the input file Samuel Andermatt
- problems with section CENTER of the input file Samuel Andermatt
  - [CP2K:6616] Re: problems with section CENTER of the input file Rizwan Nabi
    - [CP2K:6616] Re: problems with section CENTER of the input file Rizwan Nabi
    - [CP2K:6616] Re: problems with section CENTER of the input file Samuel Andermatt
    - [CP2K:6619] Re: problems with section CENTER of the input file Rizwan Nabi
    - [CP2K:6619] Re: problems with section CENTER of the input file Samuel Andermatt
    - [CP2K:6622] Re: problems with section CENTER of the input file Samuel Andermatt
How did I set the H atom as a “dummy” atom？ ning.zh... at gmail.com
- Re: How did I set the H atom as a “dummy” atom？ Samuel Andermatt
  - Re: How did I set the H atom as a “dummy” atom？ ning.zh... at gmail.com
    - Re: How did I set the H atom as a “dummy” atom？ Samuel Andermatt
    - Re: How did I set the H atom as a “dummy” atom？ ning.zh... at gmail.com
output error with MULTIPLE_FORCE_EVALS and constraints ning.zh... at gmail.com
How to make proton transport to the molecule membran in CP2K ( input file) Linda Sundarti
- How to make proton transport to the molecule membran in CP2K ( input file) Samuel Andermatt
  - [CP2K:6707] Re: How to make proton transport to the molecule membran in CP2K ( input file) Linda Sundarti
[CP2K:3665] reaction coordinate constrained MD ning.zh... at gmail.com
How to pass the MD velocity back to next step if the velocity has been changed manually? tao liu
- How to pass the MD velocity back to next step if the velocity has been changed manually? Samuel Andermatt
  - How to pass the MD velocity back to next step if the velocity has been changed manually? tao liu
    - How to pass the MD velocity back to next step if the velocity has been changed manually? tao liu
    - How to pass the MD velocity back to next step if the velocity has been changed manually? Samuel Andermatt
CP2K version 2.7 Rizwan Nabi
- CP2K version 2.7 Rolf David
  - CP2K version 2.7 Rizwan Nabi
    - CP2K version 2.7 Rolf David
    - [CP2K:6651] Re: CP2K version 2.7 Rizwan Nabi
spn density problem Rizwan Nabi
- spn density problem Matt W
- spn density problem Marcella Iannuzzi
  - spn density problem Rizwan Nabi
  - spn density problem Rizwan Nabi
  - spn density problem Rizwan Nabi
- spn density problem Marcella Iannuzzi
  - spn density problem Rizwan Nabi
CP2K now officially supported by ASE Ole Schütt
problem generating basis set Rizwan Nabi
unit cell problem Rizwan Nabi
- unit cell problem Samuel Andermatt
  - unit cell problem Rizwan Nabi
using PLUMED virtual atoms with MPI [PLUMED-2.1.2 + CP2K] Jaap Kroes
- [CP2K:6669] using PLUMED virtual atoms with MPI [PLUMED-2.1.2 + CP2K] Iain Bethune
Convert atomic velocities from DL_POLY to cp2k format iskarmou
- [CP2K:6670] Convert atomic velocities from DL_POLY to cp2k format Krack Matthias (PSI)
How to print spin density values (open shell system ) arobendo mondal
BASIS SET GENERATION Rizwan Nabi
- [CP2K:6673] BASIS SET GENERATION hut... at chem.uzh.ch
  - [CP2K:6673] BASIS SET GENERATION Rizwan Nabi
    - [CP2K:6678] BASIS SET GENERATION hut... at chem.uzh.ch
- BASIS SET GENERATION Sadat Nazrul
Cholesky Decomposition error for supercell calculation Sadat Nazrul
request of a pseudopotential for Hf Luca
Mixed - Linear combination ning.zh... at gmail.com
How can I obtain the Hamiltonian of reaction using the MULTIPLE_FORCE_EVALS? ning.zh... at gmail.com
- How can I obtain the Hamiltonian of reaction using the MULTIPLE_FORCE_EVALS? Linda Sundarti
grid spacing for cube files S Ling
- grid spacing for cube files Samuel Andermatt
  - [CP2K:6683] Re: grid spacing for cube files S Ling
How to run proton conductivity in CP2K Linda Sundarti
How can I draw the IR spectrum density with mol format file? farid taherkhani
- [CP2K:6687] How can I draw the IR spectrum density with mol format file? S Ling
- How can I draw the IR spectrum density with mol format file? farid taherkhani
  - [CP2K:6690] Re: How can I draw the IR spectrum density with mol format file? S Ling
Magnetic properties using CP2K Henrique Junior
- [CP2K:6691] Magnetic properties using CP2K S Ling
- Magnetic properties using CP2K Henrique Junior
How to make AIMD simulation for proton transition (NVT) Linda Sundarti
- How to make AIMD simulation for proton transition (NVT) Rolf David
  - How to make AIMD simulation for proton transition (NVT) Linda Sundarti
Performance analysis of CP2K 2.6 vs 2.7 Abhishek Bagusetty
- Performance analysis of CP2K 2.6 vs 2.7 Samuel Andermatt
  - Performance analysis of CP2K 2.6 vs 2.7 Abhishek Bagusetty
    - Performance analysis of CP2K 2.6 vs 2.7 Andreas Glöss
    - Performance analysis of CP2K 2.6 vs 2.7 Abhishek Bagusetty
    - Performance analysis of CP2K 2.6 vs 2.7 Samuel Andermatt
BAND problem Matteo
Fix atoms when performing CI-NEB Abhishek Bagusetty
help celio angel
- [CP2K:6712] help Jörg Saßmannshausen
- help celio angel
Specifying maximum angular momentum in DFTB calculations. Bastian Schaefer
- [CP2K:6714] Specifying maximum angular momentum in DFTB calculations. hut... at chem.uzh.ch
BROKEN SYMMETRY Rizwan Nabi
- [CP2K:6720] BROKEN SYMMETRY S Ling
  - [CP2K:6720] BROKEN SYMMETRY Rizwan Nabi
    - [CP2K:6724] BROKEN SYMMETRY S Ling
probleme with doping celio angel
- probleme with doping Samuel Andermatt
CP2K/ASE tests S Ling

Last message date: Tue Jun 30 22:29:30 UTC 2015
Archived on: Thu Mar 3 11:47:35 UTC 2022

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