March 2014 Archives by author

Messages sorted by: [ thread ] [ subject ] [ date ]
More info on this list...

Starting: Sat Mar 1 20:02:12 UTC 2014
Ending: Mon Mar 31 09:28:27 UTC 2014
Messages: 116

demande d'information ADIL
demande d'information ADIL
QUESTION ADIL
segfault (mostly gapw) Oliviero Andreussi
[CP2K:5056] segfault (mostly gapw) Oliviero Andreussi
[CP2K:5056] segfault (mostly gapw) Oliviero Andreussi
[CP2K:5056] segfault (mostly gapw) Oliviero Andreussi
[CP2K:5037] Where can I get a set of reference results for cp2k-2.5 for regression testing. Michael Banck
[CP2K:5056] segfault (mostly gapw) Iain Bethune
[CP2K:5012] Periodic RESP charges for paracetamol form I crystal Carlos Campana
[CP2K:5115] Re: Equipartition and calculation of vibrational, rotational and translational Temperatures Carlos Campana
[CP2K:5097] Re: how to improve CP2K scaling for small systems Alin Marin Elena
[CP2K:5120] Re: how to improve CP2K scaling for small systems Alin Marin Elena
[CP2K:5122] Re: how to improve CP2K scaling for small systems Alin Marin Elena
[CP2K:3608] View this page "Using Multiple Walkers in the built-in Metadynamics module" Julian Garrec
[CP2K:5012] Periodic RESP charges for paracetamol form I crystal Dorothea Golze
[CP2K:5015] Periodic RESP charges for paracetamol form I crystal Dorothea Golze
[CP2K:5012] Periodic RESP charges for paracetamol form I crystal Dorothea Golze
Why does lagrangian metadynamics puts hills at the prior location in the *HILLS.metadynLog? John
Where can I get a set of reference results for cp2k-2.5 for regression testing. John
[CP2K:5058] Re: Implementing new functionals Ralph Koitz
Why can't cell optimization converge? Matthias Krack
help: WARNING 1:52:02 p.m. in dft_plus_u: DFT + U Matthias Krack
Why can't cell optimization converge? Matthias Krack
Where can I get a set of reference results for cp2k-2.5 for regression testing. Matthias Krack
Where can I get a set of reference results for cp2k-2.5 for regression testing. Matthias Krack
'GEOMETRY wrong or EMAX_SPLINE too small': can anyone help me to solve? Matthias Krack
Migration Matthias Krack
[CP2K:5056] segfault (mostly gapw) Teodoro Laino
[CP2K:5094] FES Teodoro Laino
[CP2K:5100] FES Teodoro Laino
[CP2K:5101] FES Teodoro Laino
[CP2K:5103] FES Teodoro Laino
[CP2K:5105] FES Teodoro Laino
[CP2K:5107] FES Teodoro Laino
[CP2K:5110] FES Teodoro Laino
Why can't cell optimization converge? Enlong Liu
Why can't cell optimization converge? Enlong Liu
Why can't cell optimization converge? Enlong Liu
'GEOMETRY wrong or EMAX_SPLINE too small': can anyone help me to solve? Enlong Liu
'GEOMETRY wrong or EMAX_SPLINE too small': can anyone help me to solve? Enlong Liu
'GEOMETRY wrong or EMAX_SPLINE too small': can anyone help me to solve? Enlong Liu
cell_opt of Ag increases the bond length Enlong Liu
Can CP2K calculate the cohesive energy of an element? Enlong Liu
Implementing new functionals August Melcher
Energy Computation August Melcher
Implementing new functionals August Melcher
Wavelet or MT solver? Rasoul Nasiri
Fwd: Wavelet or MT solver? Rasoul Nasiri
[CP2K:5083] Fwd: Wavelet or MT solver? Rasoul Nasiri
Equipartition and calculation of vibrational, rotational and translational Temperatures Rasoul Nasiri
[CP2K:5115] Re: Equipartition and calculation of vibrational, rotational and translational Temperatures Rasoul Nasiri
[CP2K:5116] Re: Equipartition and calculation of vibrational, rotational and translational Temperatures Rasoul Nasiri
[CP2K:5145] FES Taha Salavati-fard
[CP2K:5147] FES Taha Salavati-fard
[CP2K:5105] FES Taha Salavati-fard
[CP2K:5151] FES Taha Salavati-fard
[CP2K:5153] FES Taha Salavati-fard
[CP2K:5153] FES Taha Salavati-fard
[CP2K:5156] FES Taha Salavati-fard
Energy Computation Florian Schiffmann
restarting from an already optimized structure Florian Schiffmann
[CP2K:5047] Re: restarting from an already optimized structure Florian Schiffmann
[CP2K:5050] Re: restarting from an already optimized structure Florian Schiffmann
[CP2K:5053] Re: restarting from an already optimized structure Florian Schiffmann
how to improve CP2K scaling for small systems Florian Schiffmann
how to improve CP2K scaling for small systems Florian Schiffmann
[CP2K:5077] How to use dbcsr_lib for matrix matrix multiplication Ole Schütt
[CP2K:5093] FES Ole Schütt
[CP2K:5044] Energy Computation Ari Paavo Seitsonen
[CP2K:5093] FES Ari Paavo Seitsonen
'GEOMETRY wrong or EMAX_SPLINE too small': can anyone help me to solve? Matt W
how to improve CP2K scaling for small systems Matt W
how to improve CP2K scaling for small systems Matt W
how to improve CP2K scaling for small systems Matt W
how to improve CP2K scaling for small systems Matt W
Equipartition and calculation of vibrational, rotational and translational Temperatures Matt W
pseudopotential settings with non-local vdW functionals Wei
[CP2K:5047] Re: restarting from an already optimized structure SRKC Sharma Yamijala
[CP2K:5050] Re: restarting from an already optimized structure SRKC Sharma Yamijala
[CP2K:5053] Re: restarting from an already optimized structure SRKC Sharma Yamijala
restarting from an already optimized structure Sharma SRK Chaitanya Yamijala
[CP2K:5054] Cell Optimization: failed to compare the lattice parameter with XRD data, how to change the setting in input? Jingyun Ye
why MAX SCF=1 when tests the cutoff and rel cutoff for the convergence in the tutorial? Jingyun Ye
compile error in cp2k 2.5 ssmp and psmp with intel compiler Zhengyi Zhang
error #7747: Invalid parameter expression in dbcsr_types.F Zhengyi Zhang
How to use dbcsr_lib for matrix matrix multiplication Zhengyi Zhang
[CP2K:5077] How to use dbcsr_lib for matrix matrix multiplication Zhengyi Zhang
How to transfer a matrix in csr or coordinate format to dbcsr format in libdbcsr Zhengyi Zhang
[CP2K:5018] Periodic RESP charges for paracetamol form I crystal hut... at chem.uzh.ch
[CP2K:5006] Why does the energy increase with the CUTOFF and REL_CUTOFF increases? hut... at chem.uzh.ch
[CP2K:5031] Implementing new functionals hut... at chem.uzh.ch
[CP2K:5031] Implementing new functionals hut... at chem.uzh.ch
[CP2K:5054] Cell Optimization: failed to compare the lattice parameter with XRD data, how to change the setting in input? hut... at chem.uzh.ch
[CP2K:5057] cell_opt of Ag increases the bond length hut... at chem.uzh.ch
[CP2K:5058] Re: Implementing new functionals hut... at chem.uzh.ch
[CP2K:5058] Re: Implementing new functionals hut... at chem.uzh.ch
[CP2K:5078] pseudopotential settings with non-local vdW functionals hut... at chem.uzh.ch
[CP2K:5071] Fwd: Wavelet or MT solver? hut... at chem.uzh.ch
FES T. Salavati fard
[CP2K:5094] FES T. Salavati fard
NAMD equil CP2K QM/MM tarak karmakar
NAMD equil CP2K QM/MM tarak karmakar
how to improve CP2K scaling for small systems labicia
how to improve CP2K scaling for small systems labicia
how to improve CP2K scaling for small systems labicia
how to improve CP2K scaling for small systems labicia
how to improve CP2K scaling for small systems labicia
how to improve CP2K scaling for small systems labicia
[CP2K:5097] Re: how to improve CP2K scaling for small systems labicia
[CP2K:5120] Re: how to improve CP2K scaling for small systems labicia
Periodic RESP charges for paracetamol form I crystal mbellucci
[CP2K:5012] Periodic RESP charges for paracetamol form I crystal mbellucci
[CP2K:5012] Periodic RESP charges for paracetamol form I crystal mbellucci
[CP2K:5018] Periodic RESP charges for paracetamol form I crystal mbellucci
help: WARNING 1:52:02 p.m. in dft_plus_u: DFT + U roben nano

Last message date: Mon Mar 31 09:28:27 UTC 2014
Archived on: Thu Mar 3 11:47:32 UTC 2022

Messages sorted by: [ thread ] [ subject ] [ date ]
More info on this list...

This archive was generated by Pipermail 0.09 (Mailman edition).