April 2021 Archives by author

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Starting: Thu Apr 1 02:58:41 UTC 2021
Ending: Fri Apr 30 18:15:06 UTC 2021
Messages: 225

• [CP2K-user] [CP2K:15072] Actinides   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15088] 8.1 release installation error   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15090] 8.1 release installation error   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15117] inconsistent analytical stress tensor in cp2k mpi runs   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15121] inconsistent analytical stress tensor in cp2k mpi runs   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15147] DFT+U unphysical warning   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15153] Large number of SCFs after optimization step   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15176] DFT+U unphysical warning   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15178] DFT+U unphysical warning   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15181] DFT+U unphysical warning   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15205] DFT+U unphysical warning   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15238] DFT+U unphysical warning   Krack Matthias (PSI)
• [CP2K-user] installation problem cp2k-8.1 with libxc-5.1.3   Samir ABDELOUAHED
• [CP2K-user] installation problem cp2k-8.1 with libxc-5.1.3   Samir ABDELOUAHED
• [CP2K-user] installation problem cp2k-8.1 with libxc-5.1.3   Samir ABDELOUAHED
• [CP2K-user] installation problem cp2k-8.1 with libxc-5.1.3   Samir ABDELOUAHED
• [CP2K-user] installation problem cp2k-8.1 with libxc-5.1.3   Samir ABDELOUAHED
• [CP2K-user] problem running CP2K after succesful compilation   Karel Asselman
• [CP2K-user] Problems converging k-point grid   Lucas Bandeira
• [CP2K-user] Large number of SCFs after optimization step   Lucas Bandeira
• [CP2K-user] Printing electrostatic potential on each atom   Lucas Bandeira
• [CP2K-user] [CP2K:15252] Re: Printing electrostatic potential on each atom   Lucas Bandeira
• [CP2K-user] [CP2K:15264] Re: Printing electrostatic potential on each atom   Lucas Bandeira
• [CP2K-user] [CP2K:14294] Is there any basis set updating during Car–Parrinello molecular dynamics?   C C
• [CP2K-user] The brilliant google AI is sending ridiqulous alerts   Victor Calvo
• [CP2K-user] Failure in diagonalizing matrix during BSSE calculation   Jonathan Campeggio
• [CP2K-user] [CP2K:15062] Gentle Heating   Lenard Carroll
• [CP2K-user] [CP2K:15092] Re: Equation used for annealing   Lenard Carroll
• [CP2K-user] [CP2K:15092] Re: Equation used for annealing   Lenard Carroll
• [CP2K-user] [CP2K:15171] Re: Does CP2K allow a multi-GPU run?   Lenard Carroll
• [CP2K-user] [CP2K:15183] Re: Does CP2K allow a multi-GPU run?   Lenard Carroll
• [CP2K-user] [CP2K:15183] Re: Does CP2K allow a multi-GPU run?   Lenard Carroll
• [CP2K-user] [CP2K:15183] Re: Does CP2K allow a multi-GPU run?   Lenard Carroll
• [CP2K-user] [CP2K:15190] Re: Does CP2K allow a multi-GPU run?   Lenard Carroll
• [CP2K-user] [CP2K:15192] Re: Does CP2K allow a multi-GPU run?   Lenard Carroll
• [CP2K-user] [CP2K:15195] Re: Does CP2K allow a multi-GPU run?   Lenard Carroll
• [CP2K-user] [CP2K:15195] Re: Does CP2K allow a multi-GPU run?   Lenard Carroll
• [CP2K-user] [CP2K:15200] Re: Does CP2K allow a multi-GPU run?   Lenard Carroll
• [CP2K-user] [CP2K:15203] Re: Does CP2K allow a multi-GPU run?   Lenard Carroll
• [CP2K-user] [CP2K:15203] Re: Does CP2K allow a multi-GPU run?   Lenard Carroll
• [CP2K-user] [CP2K:15217] Re: Does CP2K allow a multi-GPU run?   Lenard Carroll
• [CP2K-user] [CP2K:15254] .ener print   Lenard Carroll
• [CP2K-user] [CP2K:15256] .ener print   Lenard Carroll
• [CP2K-user] [CP2K:15071] How do you create an electric field ?   Giuseppe Cassone
• [CP2K-user] [CP2K:15054] The choices of training molecules in the optimization of basis set   Kaixuan Chen
• [CP2K-user] [CP2K:15054] The choices of training molecules in the optimization of basis set   Kaixuan Chen
• [CP2K-user] Eigenvectors for unoccupied molecular orbitals   Noémi Zsófia Csik
• [CP2K-user] Eigenvectors for unoccupied molecular orbitals   Noémi Zsófia Csik
• [CP2K-user] Faster way of obtaining cube files from rtpwfn/wfn files?   Dan_M
• [CP2K-user] error in get-smearing-pdos.py from cp2k website   DMITRII Drugov
• [CP2K-user] [CP2K:15254] .ener print   Fabian Ducry
• [CP2K-user] [CP2K:15255] .ener print   Fabian Ducry
• [CP2K-user] Overlap matrices for transport   Rutger Duflou
• [CP2K-user] Overlap matrices for transport   Rutger Duflou
• [CP2K-user] Overlap matrices for transport   Rutger Duflou
• [CP2K-user] Box movement in Adaptive Buffered Force QM/MM (AdBF-QM/MM)   Ivan Gladich
• [CP2K-user] Using Geep for QM/MM with xtb   Amami Haruka
• [CP2K-user] Using Geep for QM/MM with xtb   Amami Haruka
• [CP2K-user] Treating the MM partial charge in QM/MM calculations   Amami Haruka
• [CP2K-user] Equation used for annealing   Julian Heske
• [CP2K-user] [CP2K:15037] Gentle Heating   Marcella Iannuzzi
• [CP2K-user] Issue with atom kind in QM/MM   Marcella Iannuzzi
• [CP2K-user] Issue with atom kind in QM/MM   Marcella Iannuzzi
• [CP2K-user] OT: Bad covergence performance   Marcella Iannuzzi
• [CP2K-user] OT: Bad covergence performance   Marcella Iannuzzi
• [CP2K-user] What is a "charged system" in the context of a polarization calculation?   JN436
• [CP2K-user] MOS in Molden Format   Matthias Krack
• [CP2K-user] [CP2K:14929] Annealing for obtaining the structure of material by AIMD simulation？   Thomas Kühne
• [CP2K-user] [CP2K:15037] Gentle Heating   Thomas Kühne
• [CP2K-user] [CP2K:15083] convergence problem   Thomas Kühne
• [CP2K-user] [CP2K:15211] the MD simulation of confined water and graphene   Thomas Kühne
• [CP2K-user] A question about running plumed together with cp2k   Hang LYU
• [CP2K-user] Does CP2K allow a multi-GPU run?   Alfio Lazzaro
• [CP2K-user] [CP2K:15171] Re: Does CP2K allow a multi-GPU run?   Alfio Lazzaro
• [CP2K-user] [CP2K:15183] Re: Does CP2K allow a multi-GPU run?   Alfio Lazzaro
• [CP2K-user] [CP2K:15190] Re: Does CP2K allow a multi-GPU run?   Alfio Lazzaro
• [CP2K-user] [CP2K:15192] Re: Does CP2K allow a multi-GPU run?   Alfio Lazzaro
• [CP2K-user] [CP2K:15195] Re: Does CP2K allow a multi-GPU run?   Alfio Lazzaro
• [CP2K-user] [CP2K:15203] Re: Does CP2K allow a multi-GPU run?   Alfio Lazzaro
• [CP2K-user] Is it possible to install CP2K in a singularity container?   Alfio Lazzaro
• [CP2K-user] Possible python interface and passing forces to cp2k   Elizabeth Lee
• [CP2K-user] [CP2K:15126] Possible python interface and passing forces to cp2k   Elizabeth Lee
• [CP2K-user] Error with specifying a negative multiplicity   Jae Eun Lee
• [CP2K-user] Exercise tar file is invalid in lecture "BF3 Hartree Fock calculation and orbitals"   Hao Li
• [CP2K-user] Is it possible to install CP2K in a singularity container?   Zhaoyi Li
• [CP2K-user] [CP2K:15075] OT/Supercell vs. Kpoints: Abnormal pressure difference   Lucas Lodeiro
• [CP2K-user] [CP2K:15078] OT/Supercell vs. Kpoints: Abnormal pressure difference   Lucas Lodeiro
• [CP2K-user] [CP2K:15117] inconsistent analytical stress tensor in cp2k mpi runs   Lucas Lodeiro
• [CP2K-user] 8.1 release installation error   Luca
• [CP2K-user] [CP2K:15088] 8.1 release installation error   Luca
• [CP2K-user] [CP2K:15090] 8.1 release installation error   Luca
• [CP2K-user] Ag Basis Set for GTH-PBE-q19   Luca
• [CP2K-user] [CP2K:15130] Ag Basis Set for GTH-PBE-q19   Luca
• [CP2K-user] MOS in Molden Format   Luca
• [CP2K-user] [CP2K:15078] LSD: try to use a different multiplicity   Anton Lytvynenko
• [CP2K-user] Install steps with no internet   MEF
• [CP2K-user] [CP2K:15247] Install steps with no internet   MEF
• [CP2K-user] [CP2K:15126] Possible python interface and passing forces to cp2k   Tiziano Müller
• [CP2K-user] [CP2K:15247] Install steps with no internet   Tiziano Müller
• [CP2K-user] an electric field   Evelyn Navarro
• [CP2K-user] How do you create an electric field ?   Evelyn Navarro
• [CP2K-user] [CP2K:15039] CHECK_ATOMIC_CHARGES   Evelyn Navarro
• [CP2K-user] [CP2K:15057] How do you create an electric field ?   Evelyn Navarro
• [CP2K-user] How can l use CUSTOM_ENV?   Evelyn Navarro
• [CP2K-user] How can l use CUSTOM_ENV?   Evelyn Navarro
• [CP2K-user] Equation used for annealing   ASSIDUO Network
• [CP2K-user] [CP2K:15153] Large number of SCFs after optimization step   ASSIDUO Network
• [CP2K-user] Does CP2K allow a multi-GPU run?   ASSIDUO Network
• [CP2K-user] Does CP2K allow a multi-GPU run?   ASSIDUO Network
• [CP2K-user] [CP2K:15203] Re: Does CP2K allow a multi-GPU run?   ASSIDUO Network
• [CP2K-user] .ener print   ASSIDUO Network
• [CP2K-user] Diagnosing source of Out of Memory error   Bach Nguyen
• [CP2K-user] Moving from semi-empirical, to DFT for Metadynamics run while keeping bias   Bach Nguyen
• [CP2K-user] Issue with QM/MM   Manuel David Peris
• [CP2K-user] extra charge in MM part in QM/MM simulation   Manuel David Peris
• [CP2K-user] Mulliken charges   Manuel David Peris
• [CP2K-user] SCF does not converge for a single atom of cerium   Gabriel Reynald
• [CP2K-user] Possible python interface and passing forces to cp2k   Vladimir Rybkin
• [CP2K-user] [CP2K:15243] Re: About XC functionals available   Ivan Scivetti
• [CP2K-user] [CP2K:15055] Actinides   Vladimir Stegailov
• [CP2K-user] [CP2K:15070] Actinides   Vladimir Stegailov
• [CP2K-user] installation problem cp2k-8.1 with libxc-5.1.3   Frederick Stein
• [CP2K-user] installation problem cp2k-8.1 with libxc-5.1.3   Frederick Stein
• [CP2K-user] installation problem cp2k-8.1 with libxc-5.1.3   Frederick Stein
• [CP2K-user] installation problem cp2k-8.1 with libxc-5.1.3   Frederick Stein
• [CP2K-user] About XC functionals available   Frederick Stein
• [CP2K-user] inconsistent analytical stress tensor in cp2k mpi runs   Severin Sylla
• [CP2K-user] [CP2K:15117] inconsistent analytical stress tensor in cp2k mpi runs   Severin Sylla
• [CP2K-user] LSD: try to use a different multiplicity   RUPESH TIWARI
• [CP2K-user] [CP2K:15080] LSD: try to use a different multiplicity   RUPESH TIWARI
• [CP2K-user] [CP2K:13977] CP2K M06-2X water energy lower vs Other program   Leopold Talirz
• [CP2K-user] Fwd: Issue with atom kind in QM/MM   Rahul Verma
• [CP2K-user] Issue with atom kind in QM/MM   Rahul Verma
• [CP2K-user] Issue with atom kind in QM/MM   Rahul Verma
• [CP2K-user] Using Geep for QM/MM with xtb   Matt W
• [CP2K-user] Using Geep for QM/MM with xtb   Matt W
• [CP2K-user] Slow calculating speed of HSE06   Matt W
• [CP2K-user] Slow calculating speed of HSE06   Matt W
• [CP2K-user] Slow calculating speed of HSE06   Matt W
• [CP2K-user] How can l use CUSTOM_ENV?   Matt W
• [CP2K-user] [CP2K:15178] DFT+U unphysical warning   Matt W
• [CP2K-user] the MD simulation of confined water and graphene   Matt W
• [CP2K-user] [CP2K:15211] the MD simulation of confined water and graphene   Matt W
• [CP2K-user] Another Pseudopotential Request (Pu & Th)   Tyler Williams
• [CP2K-user] OT/Supercell vs. Kpoints: Abnormal pressure difference   Nicholas Winner
• [CP2K-user] [CP2K:15075] OT/Supercell vs. Kpoints: Abnormal pressure difference   Nicholas Winner
• [CP2K-user] How to check the convergence of ADMM   Nicholas Winner
• [CP2K-user] How to check the convergence of ADMM   Nicholas Winner
• [CP2K-user] Slow calculating speed of HSE06   Nicholas Winner
• [CP2K-user] DFT+U unphysical warning   Nicholas Winner
• [CP2K-user] Incorrect spin moment for P donor in Si   Nicholas Winner
• [CP2K-user] [CP2K:15147] DFT+U unphysical warning   Nicholas Winner
• [CP2K-user] [CP2K:15176] DFT+U unphysical warning   Nicholas Winner
• [CP2K-user] Incorrect spin moment for P donor in Si   Nicholas Winner
• [CP2K-user] [CP2K:15178] DFT+U unphysical warning   Nicholas Winner
• [CP2K-user] [CP2K:15178] DFT+U unphysical warning   Nicholas Winner
• [CP2K-user] [CP2K:15205] DFT+U unphysical warning   Nicholas Winner
• [CP2K-user] Printing electrostatic potential on each atom   Nicholas Winner
• [CP2K-user] [CP2K:15252] Re: Printing electrostatic potential on each atom   Nicholas Winner
• [CP2K-user] [CP2K:15017] Re: convergence problem   alberto
• [CP2K-user] [CP2K:15083] convergence problem   alberto
• [CP2K-user] [CP2K:15055] Actinides   aust... at gmail.com
• [CP2K-user] SGCP calculation with Pt surfaces   bri... at gmail.com
• [CP2K-user] CPASSERT failed   qx c
• [CP2K-user] GEOMETRY wrong or EMAX_SPLINE too small!   niao cai
• [CP2K-user] Box movement in Adaptive Buffered Force QM/MM (AdBF-QM/MM)   niao cai
• [CP2K-user] Molecular constrains via G3x3 and G4x4   niao cai
• [CP2K-user] Molecular constrains via G3x3 and G4x4   niao cai
• [CP2K-user] [CP2K:15158] ADMM only works with GAPW without DFT exchange correction   august... at chem.uzh.ch
• [CP2K-user] [CP2K:15057] How do you create an electric field ?   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15056] The calculation speed of SCAN   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15054] The choices of training molecules in the optimization of basis set   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15130] Ag Basis Set for GTH-PBE-q19   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15126] Possible python interface and passing forces to cp2k   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15170] Possible python interface and passing forces to cp2k   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15237] DFT+U unphysical warning   hut... at chem.uzh.ch
• [CP2K-user] A beginner's cp2k running test problem   rongpei cui
• [CP2K-user] Can I call cp2k in some specific steps during all-atom molecular dynamics   rongpei cui
• [CP2K-user] [CP2K:15192] Re: Does CP2K allow a multi-GPU run?   rongpei cui
• [CP2K-user] NVT simlution of confined water and graphene   egbertchang
• [CP2K-user] the MD simulation of confined water and graphene   egbertchang
• [CP2K-user] the MD simulation of confined water and graphene   egbertchang
• [CP2K-user] [CP2K:15211] the MD simulation of confined water and graphene   egbertchang
• [CP2K-user] Overlap matrices for transport   fa... at gmail.com
• [CP2K-user] [CP2K:15200] Re: Does CP2K allow a multi-GPU run?   fa... at gmail.com
• [CP2K-user] Overlap matrices for transport   fa... at gmail.com
• [CP2K-user] [CP2K:14697] plotting band structure   fa... at gmail.com
• [CP2K-user] [CP2K:15090] 8.1 release installation error   gant... at gmail.com
• [CP2K-user] [CP2K:15090] 8.1 release installation error   gant... at gmail.com
• [CP2K-user] what it is mean "filed-free run" of wrting the electron density data In the spectrum calculation?   yan huang
• [CP2K-user] About XC functionals available   iva... at gmail.com
• [CP2K-user] Can I call cp2k in some specific steps during all-atom molecular dynamics   xy li
• [CP2K-user] Can I call cp2k in some specific steps during all-atom molecular dynamics   xy li
• [CP2K-user] How to check the convergence of ADMM   ma... at gmail.com
• [CP2K-user] How to check the convergence of ADMM   ma... at gmail.com
• [CP2K-user] How to check the convergence of ADMM   ma... at gmail.com
• [CP2K-user] Slow calculating speed in HSE06   ma... at gmail.com
• [CP2K-user] Slow calculating speed of HSE06   ma... at gmail.com
• [CP2K-user] Slow calculating speed of HSE06   ma... at gmail.com
• [CP2K-user] Slow calculating speed of HSE06   ma... at gmail.com
• [CP2K-user] How to determine the value of MULTIPLICITY   ma... at gmail.com
• [CP2K-user] Calculation of EPR hyperfine coupling tensors   ma... at gmail.com
• [CP2K-user] Incorrect spin moment for P donor in Si   ma... at gmail.com
• [CP2K-user] ADMM only works with GAPW without DFT exchange correction   ma... at gmail.com
• [CP2K-user] Incorrect spin moment for P donor in Si   ma... at gmail.com
• [CP2K-user] [CP2K:15158] ADMM only works with GAPW without DFT exchange correction   ma... at gmail.com
• [CP2K-user] Incorrect spin moment for P donor in Si   ma... at gmail.com
• [CP2K-user] A beginner's cp2k running test problem   ma... at gmail.com
• [CP2K-user] OT: Bad covergence performance   ma... at gmail.com
• [CP2K-user] OT: Bad covergence performance   ma... at gmail.com
• [CP2K-user] OT: Bad covergence performance   ma... at gmail.com
• [CP2K-user] Supercell SCF Convergence Problem   ma... at gmail.com
• [CP2K-user] Supercell SCF Convergence Problem   ma... at gmail.com
• [CP2K-user] Question about FIXED_ATOMS in MM simulation   sm... at gmail.com
• [CP2K-user] convergence problem for Diag method   y... at 163.com
• [CP2K-user] convergence problem with diagonalization for magnetism and conductive metal oxide   y... at 163.com
• [CP2K-user] How to determine the value of MULTIPLICITY   y... at 163.com
• [CP2K-user] The calculation speed of SCAN   zh... at gmail.com
• [CP2K-user] [CP2K:15056] The calculation speed of SCAN   zh... at gmail.com
• [CP2K-user] [CP2K:15056] The calculation speed of SCAN   zh... at gmail.com
• [CP2K-user] what section to ensure that the center of mass (COM) of the water slab remained at the origin of the coordinate system   冬tlyer
• [CP2K-user] constraint the center-of-mass motion in slab-water system   冬tyler
• [CP2K-user] constraint the center-of-mass motion in slab-water system   冬tyler
• [CP2K-user] [CP2K:12509] Problems When Running CP2K Tutorial   刘小凤
• [CP2K-user] GEOMETRY wrong or EMAX_SPLINE too small   刘小凤

Last message date: Fri Apr 30 18:15:06 UTC 2021
Archived on: Thu Mar 3 11:47:47 UTC 2022

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