June 2015 Archives by author

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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:6670] Convert atomic velocities from DL_POLY to cp2k format   Krack Matthias (PSI)
• [CP2K:6637] Re: Thermal properties of metals with CP2K   Alex
• SCF converged but in the end process SCF not converged   Samuel Andermatt
• Finding correct volume using NVT calculations   Samuel Andermatt
• Errors in regtests, CP2K 2.6   Samuel Andermatt
• 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   Samuel Andermatt
• [CP2K:6619] Re: problems with section CENTER of the input file   Samuel Andermatt
• Re: How did I set the H atom as a “dummy” atom？   Samuel Andermatt
• [CP2K:6622] Re: problems with section CENTER of the input file   Samuel Andermatt
• Re: How did I set the H atom as a “dummy” atom？   Samuel Andermatt
• How to make proton transport to the molecule membran in CP2K ( input file)   Samuel Andermatt
• How to pass the MD velocity back to next step if the velocity has been changed manually?   Samuel Andermatt
• unit cell problem   Samuel Andermatt
• How to pass the MD velocity back to next step if the velocity has been changed manually?   Samuel Andermatt
• grid spacing for cube files   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?   Samuel Andermatt
• Performance analysis of CP2K 2.6 vs 2.7   Samuel Andermatt
• Performance analysis of CP2K 2.6 vs 2.7   Samuel Andermatt
• probleme with doping   Samuel Andermatt
• Periodic DFT calculation with B3LYP   Abhishek Bagusetty
• Periodic DFT calculation with B3LYP   Abhishek Bagusetty
• Periodic DFT calculation with B3LYP   Abhishek Bagusetty
• Performance analysis of CP2K 2.6 vs 2.7   Abhishek Bagusetty
• Performance analysis of CP2K 2.6 vs 2.7   Abhishek Bagusetty
• Fix atoms when performing CI-NEB   Abhishek Bagusetty
• Performance analysis of CP2K 2.6 vs 2.7   Abhishek Bagusetty
• [CP2K:6600] Errors in regtests, CP2K 2.6   Iain Bethune
• [CP2K:6608] Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors   Iain Bethune
• [CP2K:6639] Re: Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors   Iain Bethune
• [CP2K:6648] Re: Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors   Iain Bethune
• [CP2K:6669] using PLUMED virtual atoms with MPI [PLUMED-2.1.2 + CP2K]   Iain Bethune
• Compilation error(s) on Mac OS X 10.10 (Mavericks)   Marco Caccin
• Compilation error(s) on Mac OS X 10.10 (Mavericks)   Marco Caccin
• Periodic DFT calculation with B3LYP   Rolf David
• SCF converged but in the end process SCF not converged   Rolf David
• SCF converged but in the end process SCF not converged   Rolf David
• Periodic DFT calculation with B3LYP   Rolf David
• SCF converged but in the end process SCF not converged   Rolf David
• 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
• 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:6632] Re: Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors   Rolf David
• [CP2K:6639] Re: Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors   Rolf David
• CP2K version 2.7   Rolf David
• CP2K version 2.7   Rolf David
• How to make AIMD simulation for proton transition (NVT)   Rolf David
• [CP2K:6600] Errors in regtests, CP2K 2.6   Andreas Glöss
• Performance analysis of CP2K 2.6 vs 2.7   Andreas Glöss
• The warning in the MD calculation   Marcella Iannuzzi
• spn density problem   Marcella Iannuzzi
• spn density problem   Marcella Iannuzzi
• Inverse Participation Ratio   JQ
• Inverse Participation Ratio   JQ
• Magnetic properties using CP2K   Henrique Junior
• Magnetic properties using CP2K   Henrique Junior
• using PLUMED virtual atoms with MPI [PLUMED-2.1.2 + CP2K]   Jaap Kroes
• Compilation error(s) on Mac OS X 10.10 (Mavericks)   Alfio Lazzaro
• Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors   Alfio Lazzaro
• [CP2K:6632] Re: Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors   Alfio Lazzaro
• [CP2K:6632] Re: Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors   Alfio Lazzaro
• [CP2K:6642] Re: Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors   Alfio Lazzaro
• [CP2K:6596] The structure was disordered in geometry optimization   S Ling
• grid spacing for cube files   S Ling
• [CP2K:6683] Re: grid spacing for cube files   S Ling
• [CP2K:6687] How can I draw the IR spectrum density with mol format file?   S Ling
• [CP2K:6691] Magnetic properties using CP2K   S Ling
• [CP2K:6690] Re: How can I draw the IR spectrum density with mol format file?   S Ling
• [CP2K:6720] BROKEN SYMMETRY   S Ling
• [CP2K:6724] BROKEN SYMMETRY   S Ling
• CP2K/ASE tests   S Ling
• request of a pseudopotential for Hf   Luca
• BAND problem   Matteo
• 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   Rizwan Nabi
• [CP2K:6619] Re: problems with section CENTER of the input file   Rizwan Nabi
• CP2K version 2.7   Rizwan Nabi
• CP2K version 2.7   Rizwan Nabi
• [CP2K:6651] Re: CP2K version 2.7   Rizwan Nabi
• spn density problem   Rizwan Nabi
• spn density problem   Rizwan Nabi
• spn density problem   Rizwan Nabi
• problem generating basis set   Rizwan Nabi
• unit cell problem   Rizwan Nabi
• unit cell problem   Rizwan Nabi
• BASIS SET GENERATION   Rizwan Nabi
• [CP2K:6673] BASIS SET GENERATION   Rizwan Nabi
• spn density problem   Rizwan Nabi
• spn density problem   Rizwan Nabi
• BROKEN SYMMETRY   Rizwan Nabi
• [CP2K:6720] BROKEN SYMMETRY   Rizwan Nabi
• Cholesky Decomposition error for supercell calculation   Sadat Nazrul
• BASIS SET GENERATION   Sadat Nazrul
• [CP2K:6712] help   Jörg Saßmannshausen
• Specifying maximum angular momentum in DFTB calculations.   Bastian Schaefer
• [CP2K:6545] Re: reading dcd files   Steve Schmerler
• [CP2K:6569] Re: reading dcd files   Steve Schmerler
• [CP2K:6569] Re: reading dcd files   Steve Schmerler
• [CP2K:6545] Re: reading dcd files   Ole Schütt
• CP2K now officially supported by ASE   Ole Schütt
• [CP2K:6710] Re: Can CP2K be used in finite electronic temperature DFT-MD calculation? if can, how to use?   Ari Paavo Seitsonen
• [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
• SCF converged but in the end process SCF not converged   Linda Sundarti
• SCF converged but in the end process SCF not converged   Linda Sundarti
• SCF converged but in the end process SCF not converged   Linda Sundarti
• SCF converged but in the end process SCF not converged   Linda Sundarti
• SCF converged but in the end process SCF not converged   Linda Sundarti
• How to make proton transport to the molecule membran in CP2K ( input file)   Linda Sundarti
• [CP2K:6707] Re: How to make proton transport to the molecule membran in CP2K ( input file)   Linda Sundarti
• How can I obtain the Hamiltonian of reaction using the MULTIPLE_FORCE_EVALS?   Linda Sundarti
• How to run proton conductivity in CP2K   Linda Sundarti
• How to make AIMD simulation for proton transition (NVT)   Linda Sundarti
• How to make AIMD simulation for proton transition (NVT)   Linda Sundarti
• [CP2K:6627] Re: Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors   Frank Uhlig
• [CP2K:6632] Re: Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors   Frank Uhlig
• [CP2K:6642] Re: Compilations with Intel (XE 2013) for CP2K-trunk (2.7dev) & regtests errors   Frank Uhlig
• [CP2K:6441] Problems with GAPW + external potential   Matt W
• spn density problem   Matt W
• Can CP2K be used in finite electronic temperature DFT-MD calculation? if can, how to use?   Matt W
• [CP2K:6596] The structure was disordered in geometry optimization   Jingyun Ye
• Thermal properties of metals with CP2K   Ying Zhang
• help   celio angel
• help   celio angel
• probleme with doping   celio angel
• Finding correct volume using NVT calculations   bharat
• [CP2K:6673] BASIS SET GENERATION   hut... at chem.uzh.ch
• [CP2K:6678] BASIS SET GENERATION   hut... at chem.uzh.ch
• [CP2K:6714] Specifying maximum angular momentum in DFTB calculations.   hut... at chem.uzh.ch
• 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   bbry... at gmail.com
• [CP2K:6600] Errors in regtests, CP2K 2.6   bbry... at gmail.com
• Segmentation fault QM/MM polarizable water   ghislain.m... at gmail.com
• Can CP2K be used in finite electronic temperature DFT-MD calculation? if can, how to use?   jian... at gmail.com
• The warning in the MD calculation   jian... at gmail.com
• The warning in the MD calculation   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?   jian... at gmail.com
• 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？   ning.zh... at gmail.com
• output error with MULTIPLE_FORCE_EVALS and constraints   ning.zh... at gmail.com
• Re: How did I set the H atom as a “dummy” atom？   ning.zh... at gmail.com
• [CP2K:3665] reaction coordinate constrained MD   ning.zh... at gmail.com
• 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
• Convert atomic velocities from DL_POLY to cp2k format   iskarmou
• 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?   tao liu
• How to print spin density values (open shell system )   arobendo mondal
• How can I draw the IR spectrum density with mol format file?   farid taherkhani
• How can I draw the IR spectrum density with mol format file?   farid taherkhani

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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