December 2018 Archives by subject

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Starting: Mon Dec 3 09:30:59 UTC 2018
Ending: Mon Dec 31 09:16:51 UTC 2018
Messages: 96

• [CP2K-user] &BS section in CP2K   Chang Liu
• [CP2K-user] [CP2K:10978] Error in Compilation ARCH files   Tiziano Müller
• [CP2K-user] [CP2K:11001] Concerning PCSM   Krack Matthias (PSI)
• [CP2K-user] [CP2K:11001] Concerning PCSM   Anton Kudelin
• [CP2K-user] [CP2K:11007] Printing electrostatic potential with GAPW   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11007] Printing electrostatic potential with GAPW   Soumya Ghosh
• [CP2K-user] [CP2K:11008] Re: Lagrange Multipliers 0   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11008] Re: Lagrange Multipliers 0   ar26... at gmail.com
• [CP2K-user] [CP2K:11009] ASE CP2K interface   Ole Schütt
• [CP2K-user] [CP2K:11009] ASE CP2K interface   Geng Sun
• [CP2K-user] [CP2K:11011] ASE CP2K interface   Ole Schütt
• [CP2K-user] [CP2K:11011] ASE CP2K interface   Geng Sun
• [CP2K-user] [CP2K:11011] ASE CP2K interface   Geng Sun
• [CP2K-user] [CP2K:11011] ASE CP2K interface   Maxime Van den Bossche
• [CP2K-user] [CP2K:11011] ASE CP2K interface   Geng Sun
• [CP2K-user] [CP2K:11011] ASE CP2K interface   Geng Sun
• [CP2K-user] [CP2K:11029] SCCS + LS   Krack Matthias (PSI)
• [CP2K-user] [CP2K:11029] SCCS + LS   Anton Kudelin
• [CP2K-user] [CP2K:11034] reg. energy contributions   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11034] reg. energy contributions   Pavan Kumar Behara
• [CP2K-user] [CP2K:11039] PERIODIC_EFIELD does not work with Mixing   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11039] PERIODIC_EFIELD does not work with Mixing   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11041] Generate the GTH pseudopotential by ATOM   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11041] Generate the GTH pseudopotential by ATOM   ningz... at gmail.com
• [CP2K-user] [CP2K:11041] Generate the GTH pseudopotential by ATOM   ningz... at gmail.com
• [CP2K-user] [CP2K:11046] Generate the GTH pseudopotential by ATOM   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11046] Generate the GTH pseudopotential by ATOM   ningz... at gmail.com
• [CP2K-user] [CP2K:11047] Generate the GTH pseudopotential by ATOM   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11047] Generate the GTH pseudopotential by ATOM   ningz... at gmail.com
• [CP2K-user] [CP2K:11053] general normconserving UPF in CP2K   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11054] delta factor / norm with cp2k   Tiziano Müller
• [CP2K-user] [CP2K:11058] cube files   Rizwan Nabi
• [CP2K-user] [CP2K:11058] Generate the GTH pseudopotential by ATOM   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11058] Generate the GTH pseudopotential by ATOM   ningz... at gmail.com
• [CP2K-user] [CP2K:11061] comparing CP2K-DFTB (5.1) and DFTB+ (18.2)   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11062] comparing CP2K-DFTB (5.1) and DFTB+ (18.2)   Wei Lai
• [CP2K-user] [CP2K:11062] comparing CP2K-DFTB (5.1) and DFTB+ (18.2)   Wei Lai
• [CP2K-user] [CP2K:11062] Re: cube files   Fatemeh Khalili
• [CP2K-user] [CP2K:11065] comparing CP2K-DFTB (5.1) and DFTB+ (18.2)   Thomas Kühne
• [CP2K-user] [CP2K:11065] comparing CP2K-DFTB (5.1) and DFTB+ (18.2)   Maxime Van den Bossche
• [CP2K-user] [CP2K:11071] Generate the GTH pseudopotential by ATOM   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11071] Generate the GTH pseudopotential by ATOM   ningz... at gmail.com
• [CP2K-user] [CP2K:11082] comparing CP2K-DFTB (5.1) and DFTB+ (18.2)   Thomas Kühne
• [CP2K-user] [CP2K:11082] comparing CP2K-DFTB (5.1) and DFTB+ (18.2)   Wei Lai
• [CP2K-user] [CP2K:11087] DFTB simulations of liquid water   Thomas Kühne
• [CP2K-user] [CP2K:11087] DFTB simulations of liquid water   Guillaume Stirnemann
• [CP2K-user] [CP2K:11088] DFTB simulations of liquid water   Thomas Kühne
• [CP2K-user] accessing qs_envs in a multiple force_eval run   Pavan Kumar Behara
• [CP2K-user] accessing qs_envs in a multiple force_eval run   Vladimir Rybkin
• [CP2K-user] accessing qs_envs in a multiple force_eval run   Pavan Kumar Behara
• [CP2K-user] accessing qs_envs in a multiple force_eval run   Vladimir Rybkin
• [CP2K-user] accessing qs_envs in a multiple force_eval run   Vladimir Rybkin
• [CP2K-user] ASE CP2K interface   Geng Sun
• [CP2K-user] Can cp2k implement the self consistent method for determining U?   robinz... at gmail.com
• [CP2K-user] Can cp2k implement the self consistent method for determining U?   robinz... at gmail.com
• [CP2K-user] comparing CP2K-DFTB (5.1) and DFTB+ (18.2)   Wei Lai
• [CP2K-user] Concerning PCSM   Anton Kudelin
• [CP2K-user] Coordination number becoming negative   Raghav
• [CP2K-user] cube files   Fatemeh Khalili
• [CP2K-user] cube files   cy16res... at iith.ac.in
• [CP2K-user] delta factor / norm with cp2k   Michiel van Setten
• [CP2K-user] DFTB simulations of liquid water   Guillaume Stirnemann
• [CP2K-user] Error： CPASSERT failed when printing ELF cube   yujia Xu
• [CP2K-user] Fermi energy too high?   Phil G.
• [CP2K-user] Fermi energy too high?   Matt W
• [CP2K-user] GAPW for vacuum or low density areas   Caleb
• [CP2K-user] GAPW for vacuum or low density areas   Caleb
• [CP2K-user] general normconserving UPF in CP2K   Michiel van Setten
• [CP2K-user] Generate the GTH pseudopotential by ATOM   ningz... at gmail.com
• [CP2K-user] Inconsistent cell dimensions from cell optimization with TZV2P-MOLOPT-GTH basis set   Matthew Okenyi
• [CP2K-user] install error w/scalapack on centos cluster   cb4cp2k
• [CP2K-user] install error w/scalapack on centos cluster   Anton Kudelin
• [CP2K-user] install error w/scalapack on centos cluster   cb4cp2k
• [CP2K-user] install error w/scalapack on centos cluster   Anton Kudelin
• [CP2K-user] Is there a need to keep the Outer SCF loop?   Kavita
• [CP2K-user] Is there a need to keep the Outer SCF loop?   Anton Kudelin
• [CP2K-user] Is there a need to keep the Outer SCF loop?   Kavita
• [CP2K-user] Is there a need to keep the Outer SCF loop?   Anton Kudelin
• [CP2K-user] Is there a need to keep the Outer SCF loop?   Kavita
• [CP2K-user] Lagrange Multipliers 0   ar26... at gmail.com
• [CP2K-user] Max. gradient convergence criterion.   Tommaso Civitarese
• [CP2K-user] PERIODIC_EFIELD does not work with Mixing   M. Brehm
• [CP2K-user] PERIODIC_EFIELD does not work with Mixing   Anton Kudelin
• [CP2K-user] PERIODIC_EFIELD does not work with Mixing   M. Brehm
• [CP2K-user] Printing electrostatic potential with GAPW   Soumya Ghosh
• [CP2K-user] QM water molecules tend to accumulate at the borders of the QM cell in periodic QM/MM simulation   Sal
• [CP2K-user] QM water molecules tend to accumulate at the borders of the QM cell in periodic QM/MM simulation   Sal
• [CP2K-user] Quickstep crash after compilation with scalapack 2.0.0   ec2017... at gmail.com
• [CP2K-user] reg. energy contributions   Pavan Kumar Behara
• [CP2K-user] Restart error   Jérôme Claverie
• [CP2K-user] Safe to use a mixture of optimized basis sets?   Caleb
• [CP2K-user] SCCS + LS   Anton Kudelin
• [CP2K-user] Separate output file of umbrella integration   Wei Zhang
• [CP2K-user] test of a new collective variable coded into CP2K   Wei Zhang
• [CP2K-user] umbrella integration   Wei Zhang
• [CP2K-user] umbrella sampling   Wei Zhang

Last message date: Mon Dec 31 09:16:51 UTC 2018
Archived on: Thu Mar 3 11:47:42 UTC 2022

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