August 2022 Archives by date

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Starting: Mon Aug 1 15:54:37 UTC 2022
Ending: Wed Aug 31 16:35:25 UTC 2022
Messages: 164

• [CP2K-user] [CP2K:17425] Restart calculation with charged box   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:17427] Re: In LOCALIZE in DFT, when I set output TOTAL_DIPOLE, but this dipole moment is not output when calculation is over.   Fabian
• [CP2K-user] [CP2K:17427] Restart calculation with charged box   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17429] Issues with stress tensor calculations.   Dina Kussainova
• [CP2K-user] [CP2K:17429] Issues with stress tensor calculations.   Jürg Hutter
• [CP2K-user] [CP2K:17431] CP2K freeze   Salvatore Labonia
• [CP2K-user] [CP2K:17431] CP2K freeze   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17432] CP2K freeze   SALVATORE LABONIA
• [CP2K-user] [CP2K:17433] Possibility to add wfn fragments   Lucas Lodeiro
• [CP2K-user] [CP2K:17434] Possibility to add wfn fragments   Jürg Hutter
• [CP2K-user] [CP2K:17435] CP2K freeze   SALVATORE LABONIA
• [CP2K-user] [CP2K:17436] Question about use of REFTRAJ   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:17437] Question about use of REFTRAJ   Jürg Hutter
• [CP2K-user] [CP2K:17439] CuO cell optimization - changes too big   mdsimula... at gmail.com
• [CP2K-user] [CP2K:17439] CuO cell optimization - changes too big   Lucas Lodeiro
• [CP2K-user] [CP2K:17440] Problems with BSSE calculation.   Lucas Lodeiro
• [CP2K-user] [CP2K:17441] optimize BAND image by image   Geng Sun
• [CP2K-user] [CP2K:17443] CuO cell optimization - changes too big   mdsimula... at gmail.com
• [CP2K-user] [CP2K:17443] CuO cell optimization - changes too big   mdsimula... at gmail.com
• [CP2K-user] [CP2K:17444] CuO - broken symmetry settings   mdsimula... at gmail.com
• [CP2K-user] [CP2K:17445] Imaginary parts of kohn-sham matrix   ma455... at gmail.com
• [CP2K-user] [CP2K:17446] Re: optimize BAND image by image   Matt Watkins
• [CP2K-user] [CP2K:17447] Set the QM cell in QMMM   Yuqi wang
• [CP2K-user] [CP2K:17448] Re: Set the QM cell in QMMM   Marcella Iannuzzi
• [CP2K-user] [CP2K:17449] Re: CuO - broken symmetry settings   mdsimula... at gmail.com
• [CP2K-user] [CP2K:17450] Re: Imaginary parts of kohn-sham matrix   ma455... at gmail.com
• [CP2K-user] [CP2K:17451] Re: Imaginary parts of kohn-sham matrix   Marcella Iannuzzi
• [CP2K-user] [CP2K:17451] Re: CuO - broken symmetry settings   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17453] ADMM basis for La and Eu   时军
• [CP2K-user] [CP2K:17454] orthogonal lattice gives same exact energy as strained--PBC being applied?   Ronald Cohen
• [CP2K-user] [CP2K:17455] Re: Imaginary parts of kohn-sham matrix   ma455... at gmail.com
• [CP2K-user] [CP2K:17456] Different values of stress tensor from FORCE_EVAL and MOTION sections duing MD   Abhishek Sharma
• [CP2K-user] [CP2K:17456] Different values of stress tensor from FORCE_EVAL and MOTION sections duing MD   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17458] Re: orthogonal lattice gives same exact energy as strained--PBC being applied?   Matt Watkins
• [CP2K-user] [CP2K:17458] Re: orthogonal lattice gives same exact energy as strained--PBC being applied?   Ronald Cohen
• [CP2K-user] [CP2K:17459] Different values of stress tensor from FORCE_EVAL and MOTION sections duing MD   Abhishek Sharma
• [CP2K-user] [CP2K:17461] Re: CPASSERT in CURRENT calculation for NMR   Ronald Cohen
• [CP2K-user] [CP2K:17462] Re: orthogonal lattice gives same exact energy as strained--PBC being applied?   Ronald Cohen
• [CP2K-user] [CP2K:17462] Re: REFTRAJ for LINRES   Ronald Cohen
• [CP2K-user] [CP2K:17464] Re: Basis sets for NMR   Ronald Cohen
• [CP2K-user] [CP2K:17465] Basis sets for NMR   Ronald Cohen
• [CP2K-user] [CP2K:17466] Re: Basis sets for NMR   Ronald Cohen
• [CP2K-user] [CP2K:17467] Issues with ALMO_SCF ANALYSIS print   Ankit Gautam
• [CP2K-user] [CP2K:17467] Re: Basis sets for NMR   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17469] Re: Basis sets for NMR   Marcella Iannuzzi
• [CP2K-user] [CP2K:17470] local magnetic moment - how to get?   mdsimula... at gmail.com
• [CP2K-user] [CP2K:17470] local magnetic moment - how to get?   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17472] Re: Issues with ALMO_SCF ANALYSIS print   Ankit Gautam
• [CP2K-user] [CP2K:17473] The ATOM program and the FORCE_EVAL program calculate different KS eigenvectors for a single atom?   Ziwei Chai
• [CP2K-user] [CP2K:17474] Re: Basis sets for NMR   ma455... at gmail.com
• [CP2K-user] [CP2K:17475] Re: Help with Gibbs Ensemble Monte Carlo (GEMC)   qiang fu
• [CP2K-user] [CP2K:17476] Re: Set the QM cell in QMMM   Yuqi wang
• [CP2K-user] [CP2K:17477] Re: How to add MOS independently for spin up and spin down   ma455... at gmail.com
• [CP2K-user] [CP2K:17478] How to define a plane thru its normal vector   alh chin
• [CP2K-user] [CP2K:17479] how to get atomic energy and pressure from FORCE_EVAL/PROPERTIES   drac hahah
• [CP2K-user] [CP2K:17480] Re: Imaginary parts of kohn-sham matrix   ma455... at gmail.com
• [CP2K-user] [CP2K:17481] Re: How to define a plane thru its normal vector   Marcella Iannuzzi
• [CP2K-user] [CP2K:17482] Re: Imaginary parts of kohn-sham matrix   Marcella Iannuzzi
• [CP2K-user] [CP2K:17483] Re: Imaginary parts of kohn-sham matrix   ma455... at gmail.com
• [CP2K-user] [CP2K:17483] The ATOM program and the FORCE_EVAL program calculate different KS eigenvectors for a single atom?   Jürg Hutter
• [CP2K-user] [CP2K:17484] Re: Basis sets for NMR   Jürg Hutter
• [CP2K-user] [CP2K:17486] Re: Basis sets for NMR   ma455... at gmail.com
• [CP2K-user] [CP2K:17486] Re: How to add MOS independently for spin up and spin down   Jürg Hutter
• [CP2K-user] [CP2K:17487] Re: Basis sets for NMR   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17489] Re: How to add MOS independently for spin up and spin down   ma455... at gmail.com
• [CP2K-user] [CP2K:17489] CI-NEB out of memory   Hasan Al-Mahayni
• [CP2K-user] [CP2K:17490] Threshold for determining configuration overlap in mc_ensembles.F is too tight for H atom   Yike Huang
• [CP2K-user] [CP2K:17491] Re: Imaginary parts of kohn-sham matrix   ma455... at gmail.com
• [CP2K-user] [CP2K:17492] Spin Orbit Coupling & CP2K 5.1   ma455... at gmail.com
• [CP2K-user] [CP2K:17493] Documentation regarding state following using transition charge finger print   Daniel Zhang
• [CP2K-user] [CP2K:17493] Documentation regarding state following using transition charge finger print   Jürg Hutter
• [CP2K-user] [CP2K:17495] DFT+U when to use ENFORCE_OCCUPATION   mdsimula... at gmail.com
• [CP2K-user] [CP2K:17495] DFT+U when to use ENFORCE_OCCUPATION   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17497] multiplicity setting   LEI CHEN
• [CP2K-user] [CP2K:17497] CI-NEB out of memory   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17499] Carbon Nitride cell optimization not converging   shreya singh
• [CP2K-user] [CP2K:17500] Re: Carbon Nitride cell optimization not converging   Marcella Iannuzzi
• [CP2K-user] [CP2K:17501] Re: Carbon Nitride cell optimization not converging   Xavier Bidault
• [CP2K-user] [CP2K:17502] Re: Basis sets for NMR   Ronald Cohen
• [CP2K-user] [CP2K:17503] Re: Basis sets for NMR   Ronald Cohen
• [CP2K-user] [CP2K:17503] CI-NEB out of memory   Hasan Al-Mahayni
• [CP2K-user] [CP2K:17504] CI-NEB out of memory   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17506] Re: Basis sets for NMR   Ronald Cohen
• [CP2K-user] [CP2K:17507] Re: Carbon Nitride cell optimization not converging   shreya singh
• [CP2K-user] [CP2K:17508] Re: Carbon Nitride cell optimization not converging   Xavier Bidault
• [CP2K-user] [CP2K:17509] Re: Carbon Nitride cell optimization not converging   shreya singh
• [CP2K-user] [CP2K:17510] Setting up MPI, OMP and accelerator resources intelligently   Fabian Årén
• [CP2K-user] [CP2K:17510] Re: REFTRAJ for LINRES   Ronald Cohen
• [CP2K-user] [CP2K:17512] Re: Issues with ALMO_SCF ANALYSIS print   Ankit Gautam
• [CP2K-user] [CP2K:17513] restart run to print out DOS   Yushui Tong
• [CP2K-user] [CP2K:17514] Questions about QMMM input   Jessie wang
• [CP2K-user] [CP2K:17515] The best lithium ion battery for a electric golf cart from china electric golf buggy lithium battery manufacturer   James Yuan
• [CP2K-user] [CP2K:17515] Setting up MPI, OMP and accelerator resources intelligently   Jürg Hutter
• [CP2K-user] [CP2K:17517] Basis sets for Hafnium atoms   Yosi Kratish
• [CP2K-user] [CP2K:17517] Crystal optimization with periodic boundary conditions   Victor Nazarychev
• [CP2K-user] [CP2K:17518] UZH potentials and basis - CPASSERT failed   mdsimula... at gmail.com
• [CP2K-user] [CP2K:17518] UZH potentials and basis - CPASSERT failed   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17520] UZH potentials and basis - CPASSERT failed   mdsimula... at gmail.com
• [CP2K-user] [CP2K:17520] UZH potentials and basis - CPASSERT failed   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17521] Basis sets for Hafnium atoms   Jürg Hutter
• [CP2K-user] [CP2K:17523] Cutoff radius question in hse06 calculation   jade panda
• [CP2K-user] [CP2K:17524] X-RAY DIFFRACTION SPECTRUM: CPASSERT failed   shreya singh
• [CP2K-user] [CP2K:17525] Write eigenvector in CSR format   ma455... at gmail.com
• [CP2K-user] [CP2K:17526] VIBRATIONAL_ANALYSIS: Direction of normal modes   shreya singh
• [CP2K-user] [CP2K:17527] Re: VIBRATIONAL_ANALYSIS: Direction of normal modes   shreya singh
• [CP2K-user] [CP2K:17527] X-RAY DIFFRACTION SPECTRUM: CPASSERT failed   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17529] Question on MP2 calculation.   DAFE SHEDRACK
• [CP2K-user] [CP2K:17529] Question on MP2 calculation.   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17530] Question on MP2 calculation.   Dafe Shedrack O.
• [CP2K-user] [CP2K:17532] Temperature in NVT AIMD rised to extermely high   Jessie wang
• [CP2K-user] [CP2K:17532] Temperature in NVT AIMD rised to extermely high   Lucas Lodeiro
• [CP2K-user] [CP2K:17534] CPASSERT failed, force_env_types.F:188 error   jerryt... at gmail.com
• [CP2K-user] [CP2K:17535] Re: CPASSERT failed, force_env_types.F:188 error   jerryt... at gmail.com
• [CP2K-user] [CP2K:17535] CI-NEB out of memory   Hasan Al-Mahayni
• [CP2K-user] [CP2K:17537] Temperature in NVT AIMD rised to extermely high   Jessie wang
• [CP2K-user] [CP2K:17538] X-RAY DIFFRACTION SPECTRUM: CPASSERT failed   shreya singh
• [CP2K-user] [CP2K:17539] Re: VIBRATIONAL_ANALYSIS: Direction of normal modes   shreya singh
• [CP2K-user] [CP2K:17540] Bad condition number R_COND = 2.214E-19   Mithun M
• [CP2K-user] [CP2K:17540] Bad condition number R_COND = 2.214E-19   Thomas Kühne
• [CP2K-user] [CP2K:17542] Pseudopotential generation in ATOM   Shahjad Ali
• [CP2K-user] [CP2K:17542] Temperature in NVT AIMD rised to extermely high   Lucas Lodeiro
• [CP2K-user] [CP2K:17544] Bad convergence performance for the MXene system   zhouk... at gmail.com
• [CP2K-user] [CP2K:17545] Re: Bad convergence performance for the MXene system   zhouk... at gmail.com
• [CP2K-user] [CP2K:17546] CEO_OPT TDDFT   yan huang
• [CP2K-user] [CP2K:17546] CEO_OPT TDDFT   Anna Hehn
• [CP2K-user] [CP2K:17548] How to use CP2K to calculate the magnitude of the electric field at the water-air interface   Jia Cao
• [CP2K-user] [CP2K:17549] Metadynamic simulation, initial state disappeared   Meili Liu
• [CP2K-user] [CP2K:17549] Well temperature Metadynamic : state1 disapperd   Meili Liu
• [CP2K-user] [CP2K:17550] Re: Well temperature Metadynamic : state1 disapperd   Marcella Iannuzzi
• [CP2K-user] [CP2K:17551] Re: Well temperature Metadynamic : state1 disapperd   shreya singh
• [CP2K-user] [CP2K:17551] Well temperature Metadynamic : state1 disapperd   Meili Liu
• [CP2K-user] [CP2K:17553] Fermi surface cubing   Victor Volkov
• [CP2K-user] [CP2K:17554] unknown subsection CONTROL of section PW_DFT   Gengxin Liu
• [CP2K-user] [CP2K:17555] Re: unknown subsection CONTROL of section PW_DFT   ma455... at gmail.com
• [CP2K-user] [CP2K:17556] Generalized vibrational density of states   Dev Rana
• [CP2K-user] [CP2K:17557] CEO_OPT TDDFT   yan huang
• [CP2K-user] [CP2K:17558] Seeking help about CP2K restart -- the calculated steps exceed the value set in the inp file.   Zhihao Zhou
• [CP2K-user] [CP2K:17558] Seeking help about CP2K restart -- the calculated steps exceed the value set in the inp file.   Anton Lytvynenko
• [CP2K-user] [CP2K:17560] Seeking help about CP2K restart -- the calculated steps exceed the value set in the inp file.   Zhihao Zhou
• [CP2K-user] [CP2K:17561] CPASSERT failed   Mohammad Izadi
• [CP2K-user] [CP2K:17562] Temperature in NVT AIMD rised to extermely high   Jessie wang
• [CP2K-user] [CP2K:17562] CEO_OPT TDDFT   Anna Hehn
• [CP2K-user] [CP2K:17564] SIRIUS run-time error   Gengxin Liu
• [CP2K-user] [CP2K:17565] dftmd with b3lyp hybrid   Alex
• [CP2K-user] [CP2K:17565] CPASSERT failed   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17567] Re: SIRIUS run-time error   Anton Kozhevnikov
• [CP2K-user] [CP2K:17568] Re: SIRIUS run-time error   Gengxin Liu
• [CP2K-user] [CP2K:17568] CPASSERT failed   Mohammad Izadi
• [CP2K-user] [CP2K:17569] CPASSERT failed   Mohammad Izadi
• [CP2K-user] [CP2K:17571] Seeking help about CP2K restart -- the calculated steps exceed the value set in the inp file.   Fabian
• [CP2K-user] [CP2K:17572] Kpoint calculations/band structure with hybrid functional HSE06?   jade panda
• [CP2K-user] [CP2K:17573] Re: SIRIUS run-time error   Anton Kozhevnikov
• [CP2K-user] [CP2K:17574] Re: dftmd with b3lyp hybrid   Marcella Iannuzzi
• [CP2K-user] [CP2K:17575] Recreating VASP results - CuO PBE+U - Terrible results   mdsimula... at gmail.com
• [CP2K-user] [CP2K:17576] Re: dftmd with b3lyp hybrid   Alex
• [CP2K-user] [CP2K:17577] Temperature in NVT AIMD rised to extermely high   Niharendu Choudhury
• [CP2K-user] [CP2K:17577] Kpoint calculations/band structure with hybrid functional HSE06?   Jürg Hutter
• [CP2K-user] [CP2K:17579] SGCPMD: number of steps per SCF run increase suddenly after initial 400 MD steps   Onofrio Tau
• [CP2K-user] [CP2K:17580] Re: SGCPMD: number of steps per SCF run increase suddenly after initial 400 MD steps   Marcella Iannuzzi
• [CP2K-user] [CP2K:17581] Building v2022.1 with HIP: 'omp.h' file not found   Vladimir Stegailov
• [CP2K-user] [CP2K:17581] static and frequency-dependent dielectric constant   Andy
• [CP2K-user] [CP2K:17582] Re: SIRIUS run-time error   Gengxin Liu
• [CP2K-user] 回复：[CP2K:17582] Re: SIRIUS run-time error   '勇敢的斗士' via cp2k
• [CP2K-user] [CP2K:17584] Re: Recreating VASP results - CuO PBE+U - Terrible results   mdsimula... at gmail.com

Last message date: Wed Aug 31 16:35:25 UTC 2022
Archived on: Wed Aug 31 21:07:01 UTC 2022

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