November 2015 Archives by author

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Starting: Sun Nov 1 11:05:43 UTC 2015
Ending: Mon Nov 30 14:49:17 UTC 2015
Messages: 97

• [CP2K:7099] Re: Parallel CP2K installation using MKL   Michael Agiorgousis
• functional problem   Samuel Andermatt
• [CP2K:7161] CP2K installation, Getting an error   Samuel Andermatt
• Error in installing cp2k-2.6.1   Samuel Andermatt
• [CP2K:7169] Re: Error in installing cp2k-2.6.1   Samuel Andermatt
• ERROR in open_file (MODULE cp_files)   Samuel Andermatt
• ERROR in open_file (MODULE cp_files)   Samuel Andermatt
• timestep in MD simulation   Samuel Andermatt
• Is it possible to specifiy the multiplicity of a metallic (or bimetallic) system AND include the Fermi keyword?   Natalie Austin
• Is it possible to specifiy the multiplicity of a metallic (or bimetallic) system AND include the Fermi keyword?   Natalie Austin
• Is it possible to specifiy the multiplicity of a metallic (or bimetallic) system AND include the Fermi keyword?   Natalie Austin
• Is it possible to specifiy the multiplicity of a metallic (or bimetallic) system AND include the Fermi keyword?   Natalie Austin
• Electronic temperature in smearing   Natalie Austin
• Strange behavior with Max_SCF of GEO_OPT and ENERGY runtype   Natalie Austin
• Error compiling CP2K 2.6 with GFortran 4.8.4   DEC014
• functional problem   Rolf David
• How to control exact-exchange in B3LYP functional   Rolf David
• MD calculation water on Pt   Sergey Doronin
• [CP2K:7152] MD calculation water on Pt   Sergey Doronin
• ifort Os X compilation error cp2k-2.X + ifort + openmpi1.10 ; TCP   F Eric
• Stress Tensor Semi-empirical Methods   Jack Evans
• Stress Tensor Semi-empirical Methods   Jack Evans
• [CP2K:7152] MD calculation water on Pt   Dorothea Golze
• Use FIST to calculate Pt cluster on graphene   Houwen
• Use One Guess to find TS state?   Houwen
• SCF loop can not converge with using hybrid functional   Marcella Iannuzzi
• [CP2K:7095] Re: COLVAR output of a restarting job of metadynamics   Marcella Iannuzzi
• Is it possible to specifiy the multiplicity of a metallic (or bimetallic) system AND include the Fermi keyword?   Marcella Iannuzzi
• Choosing a structure from equilibrium QM/MM trajectory for the next Metadynamics run   Marcella Iannuzzi
• Need recommendation on choosing Broyden_mixing's alpha and beta values   Marcella Iannuzzi
• How should I know the results of metadynamics is credible?   Marcella Iannuzzi
• problem with QM/MM when mixing DFT and EAM   Jean-Marie
• parallel tempering metadynamics   Narendra Kumar
• Error when I used the Gaussian functional   Feng Lai
• [CP2K:7095] Re: COLVAR output of a restarting job of metadynamics   Guanna Li
• [CP2K:7095] Re: COLVAR output of a restarting job of metadynamics   Guanna Li
• convergence problem   Guanna Li
• convergence problem   Guanna Li
• CUTOFF convergence problem   Guanna Li
• CUTOFF convergence problem   Guanna Li
• RPBE functional   Guanna Li
• [CP2K:7175] Re: RPBE functional   Guanna Li
• [CP2K:7109] Re: SCF loop can not converge with using hybrid functional   S Ling
• [CP2K:7155] RPBE functional   S Ling
• [CP2K:7175] Re: RPBE functional   S Ling
• [CP2K:7200] Missing file on Compiling the trunk of 2015-11-30 ?   S Ling
• [CP2K:2855] problems using HSE as a hybrid functional.   Rizwan Nabi
• functional problem   Rizwan Nabi
• functional problem   Rizwan Nabi
• ERROR in open_file (MODULE cp_files)   Rizwan Nabi
• ERROR in open_file (MODULE cp_files)   Rizwan Nabi
• [CP2K:7184] Re: ERROR in open_file (MODULE cp_files)   Rizwan Nabi
• [CP2K:7161] CP2K installation, Getting an error   Rakesh Pant
• [CP2K:7169] Re: Error in installing cp2k-2.6.1   Rakesh Pant
• [CP2K:7159] CP2K installation, Getting an error   Jörg Saßmannshausen
• How to use GPU to accelerate a calculations   Ole Schütt
• Error compiling CP2K 2.6 with GFortran 4.8.4   Ole Schütt
• Missing file on Compiling the trunk of 2015-11-30 ?   Daniele Scopece
• GTH_BASIS_SETS x HFX_BASIS   Guilherme da Silva
• drastic change in pressure on changing smoothing   Ambuj Tiwari
• Is it possible to specifiy the multiplicity of a metallic (or bimetallic) system AND include the Fermi keyword?   Matt W
• CUTOFF convergence problem   Matt W
• system's center of mass drifting during BOMD NVT simulation   Matt W
• CUTOFF convergence problem   Matt W
• CUTOFF convergence problem   Matt W
• optimizing parameters for a complex and its pieces   Matt W
• [CP2K:7119] Error when using the B2PLYPD3 functional   Huan Wang
• [CP2K:7115] Error when using the B2PLYPD3 functional   hut... at chem.uzh.ch
• [CP2K:7159] Error in qs_dispersion_nonloc when increasing cutoff to 2000 Ryd   hut... at chem.uzh.ch
• Bug in &CONSTRAINT&COLLECTIVE&RESTRAINT / COLVAR?   caozhe... at gmail.com
• Bug in &CONSTRAINT&COLLECTIVE&RESTRAINT / COLVAR?   caozhe... at gmail.com
• How should I know the results of metadynamics is credible?   muani... at gmail.com
• How to set a suitable value for the fictitious mass (M) and spring constant of the harmonic restraining potential (ka) in extended metadynamics Lagrangian   ning.zh... at gmail.com
• water monomer adsorption energy calculation   jiabo
• SCF loop can not converge with using hybrid functional   jiabo
• RPBE functional   jiabo
• Choosing a structure from equilibrium QM/MM trajectory for the next Metadynamics run   tarak karmakar
• [CP2K:7144] Re: Choosing a structure from equilibrium QM/MM trajectory for the next Metadynamics run   tarak karmakar
• restarting Monte Carlo simulation   lar... at lbl.gov
• system's center of mass drifting during BOMD NVT simulation   lar... at lbl.gov
• Error in qs_dispersion_nonloc when increasing cutoff to 2000 Ryd   lar... at lbl.gov
• restarting Monte Carlo simulation   lar... at lbl.gov
• timestep in MD simulation   tao liu
• Error when using the B2PLYPD3 functional   huan... at mail.huji.ac.il
• How to control exact-exchange in B3LYP functional   arobendo mondal
• PASC16 Conference - Computational Materials Science   mpg
• PASC16 Conference - Computational Materials Science   mpg
• CECAM Workshop "Liquid/Solid interfaces: Structure and dynamics from spectroscopy and simulations", Lausanne, 2016   mpg
• [CP2K:7166] CP2K installation, Getting an error   rakesh pant
• Need recommendation on choosing Broyden_mixing's alpha and beta values   eft rsd
• optimizing parameters for a complex and its pieces   eft rsd
• CUTOFF convergence problem   katarína stančiaková
• CUTOFF convergence problem   katarína stančiaková
• CP2K installation, Getting an error   rakes... at students.iiserpune.ac.in
• Error in installing cp2k-2.6.1   rakes... at students.iiserpune.ac.in
• How to use GPU to accelerate a calculations   贾建峰
• [CP2K:7187] Re: How to use GPU to accelerate a calculations   贾建峰

Last message date: Mon Nov 30 14:49:17 UTC 2015
Archived on: Thu Mar 3 11:47:36 UTC 2022

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