November 2021 Archives by date

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Starting: Mon Nov 1 07:20:20 UTC 2021
Ending: Tue Nov 30 21:57:47 UTC 2021
Messages: 178

• [CP2K-user] [CP2K:16150] The setting of the constant velocity and direction to a group of atoms and the parameter of "reflective wall"   zhourunyu1112
• [CP2K-user] [CP2K:16152] Cp2k 8.2 on Marconi100 Cineca HPC   lorenzo briccolani
• [CP2K-user] [CP2K:16153] Orthonormality of MOs in K-point calculations   mshakiba.k... at gmail.com
• [CP2K-user] [CP2K:16154] Create new trajectory file every n steps during MD   Matt D
• [CP2K-user] [CP2K:16155] Re: MO cube file index for ROKS calculation   zhenqing li
• [CP2K-user] [CP2K:16156] Problems with metadynamics postprocessing   Jing Hu
• [CP2K-user] [CP2K:16156] Orthonormality of MOs in K-point calculations   hutter at chem.uzh.ch
• [CP2K-user] [CP2K:16158] Re: Problems with metadynamics postprocessing   Marcella Iannuzzi
• [CP2K-user] [CP2K:16158] Regtest Segfaults with PSMP Intel ONEAPI 2021.3.0   Krack Matthias (PSI)
• [CP2K-user] [CP2K:16160] Re: Problems with metadynamics postprocessing   Jing Hu
• [CP2K-user] [CP2K:16161] Re: Problems with metadynamics postprocessing   Marcella Iannuzzi
• [CP2K-user] [CP2K:16161] Methanol in Ar lattice   sumit agrawal
• [CP2K-user] [CP2K:16163] Orthonormality of MOs in K-point calculations   mshakiba.k... at gmail.com
• [CP2K-user] [CP2K:16164] Keyword explanation: ON_THE_FLY_LOC   Nicholas Winner
• [CP2K-user] [CP2K:16165] "derivative bigger than 2 not implemented" in TDDFT calculations   李文珂
• [CP2K-user] [CP2K:16166] The CP2K8.2 GPU version is much slower than CP2K7.1 GPU version   ChunLin Fang
• [CP2K-user] [CP2K:16167] Re: Problems with metadynamics postprocessing   Jing Hu
• [CP2K-user] [CP2K:16168] Re: Problems with metadynamics postprocessing   Marcella Iannuzzi
• [CP2K-user] [CP2K:16169] Re: Methanol in Ar lattice   Marcella Iannuzzi
• [CP2K-user] [CP2K:16170] Re: The CP2K8.2 GPU version is much slower than CP2K7.1 GPU version   Alfio Lazzaro
• [CP2K-user] [CP2K:16171] Regtest Segfaults with PSMP Intel ONEAPI 2021.3.0   Tat
• [CP2K-user] [CP2K:16171] Orthonormality of MOs in K-point calculations   hutter at chem.uzh.ch
• [CP2K-user] [CP2K:16172] Keyword explanation: ON_THE_FLY_LOC   hutter at chem.uzh.ch
• [CP2K-user] [CP2K:16172] "derivative bigger than 2 not implemented" in TDDFT calculations   hutter at chem.uzh.ch
• [CP2K-user] [CP2K:16174] Keyword explanation: ON_THE_FLY_LOC   Thomas Kühne
• [CP2K-user] [CP2K:16176] Orthonormality of MOs in K-point calculations   mshakiba.k... at gmail.com
• [CP2K-user] [CP2K:16177] Re: The CP2K8.2 GPU version is much slower than CP2K7.1 GPU version   ChunLin Fang
• [CP2K-user] [CP2K:16178] How to visualize the callgraph through Kcachegrind?   ChunLin Fang
• [CP2K-user] [CP2K:16179] Re: Problems with metadynamics postprocessing   Jing Hu
• [CP2K-user] [CP2K:16180] Re: FES from Metadynamic simulation with three collective variables   'Václav Havel' via cp2k
• [CP2K-user] [CP2K:16181] Re: How to visualize the callgraph through Kcachegrind?   Alfio Lazzaro
• [CP2K-user] [CP2K:16182] Re: How to visualize the callgraph through Kcachegrind?   ChunLin Fang
• [CP2K-user] [CP2K:16183] stress tensor calculations hanging   martin.... at gmail.com
• [CP2K-user] [CP2K:16184] how to set a current restart input in AIMD   许徐君
• [CP2K-user] [CP2K:16185] Re: Thermochemistry - molecule/slab complexation Gibbs   mdsimula... at gmail.com
• [CP2K-user] [CP2K:16186] Re: potential_type for B3LYP, periodic system   mdsimula... at gmail.com
• [CP2K-user] [CP2K:16187] Wall constraint in QMMM   Sayyed Jalil Mahdizadeh
• [CP2K-user] [CP2K:16188] Re: Wall constraint in QMMM   Marcella Iannuzzi
• [CP2K-user] [CP2K:16189] two CVs for meta   Sayyed Jalil Mahdizadeh
• [CP2K-user] [CP2K:16190] cp2k compilation toolchain failed to download error   hongxi... at gmail.com
• [CP2K-user] [CP2K:16190] cell optimization error in 2D system   Jin Chang
• [CP2K-user] [CP2K:16191] memory leak   Daria
• [CP2K-user] [CP2K:16192] Re: potential_type for B3LYP, periodic system   Matt Watkins
• [CP2K-user] [CP2K:16193] Re: stress tensor calculations hanging   Matt Watkins
• [CP2K-user] [CP2K:16194] Re: stress tensor calculations hanging   martin.... at gmail.com
• [CP2K-user] [CP2K:16195] A question on Alchemy calculation   Binquan Luan
• [CP2K-user] [CP2K:16196] CP2K (git:9a7b4d7) libxc compilation error   mayank... at gmail.com
• [CP2K-user] [CP2K:16196] TRAVIS for IR spectra   sumit agrawal
• [CP2K-user] [CP2K:16197] Re: Methanol in Ar lattice   sumit agrawal
• [CP2K-user] [CP2K:16199] Re: memory leak   Matt D
• [CP2K-user] [CP2K:16200] how to get the matrix in A_SCALE   wang weiping
• [CP2K-user] [CP2K:16201] out of memory   Sayyed Jalil Mahdizadeh
• [CP2K-user] [CP2K:16202] Re: memory leak   Daria
• [CP2K-user] [CP2K:16203] SCCS with DFTB   Matteo Signorile
• [CP2K-user] [CP2K:16203] SCCS with DFTB   Krack Matthias (PSI)
• [CP2K-user] [CP2K:16204] Re: TRAVIS for IR spectra   sumit agrawal
• [CP2K-user] [CP2K:16206] SCCS with DFTB   Matteo Signorile
• [CP2K-user] [CP2K:16207] Unexpected finite size effects water AIMD   James Suttig
• [CP2K-user] [CP2K:16208] DIRECT_P_MIXING Approach   ma455... at gmail.com
• [CP2K-user] [CP2K:16208] DIRECT_P_MIXING Approach   Krack Matthias (PSI)
• [CP2K-user] [CP2K:16210] DIRECT_P_MIXING Approach   ma455... at gmail.com
• [CP2K-user] [CP2K:16211] Freezing distinct coordinates/axes of two atoms   ASSIDUO Network
• [CP2K-user] [CP2K:16212] CP2K/SIRIUS magnetic moment   Martin Konôpka
• [CP2K-user] [CP2K:16213] Re: Hyperfine Coupling Tensor   Carlos Bornes
• [CP2K-user] [CP2K:16214] Re: Hyperfine Coupling Tensor   ma455... at gmail.com
• [CP2K-user] [CP2K:16215] Asking for parameters_A100.json   ChunLin Fang
• [CP2K-user] [CP2K:16216] something wrong with the section_ROOT   'joey zhang' via cp2k
• [CP2K-user] [CP2K:16216] something wrong with the section_ROOT   Krack Matthias (PSI)
• [CP2K-user] [CP2K:16218] Re: CP2K/SIRIUS magnetic moment   Ole Schütt
• [CP2K-user] [CP2K:16219] Re: stress tensor calculations hanging   martin.... at gmail.com
• [CP2K-user] [CP2K:16220] something wrong with the section_ROOT   'joey zhang' via cp2k
• [CP2K-user] [CP2K:16220] something wrong with the section_ROOT   Fabian Ducry
• [CP2K-user] [CP2K:16221] Re: CP2K/SIRIUS magnetic moment   Martin Konôpka
• [CP2K-user] [CP2K:16223] Where does NEB print its convergence information?   alex van der waals
• [CP2K-user] [CP2K:16224] Re: How to do metadynamics with CV1 and CV2 and set up restraint using CV3 in cp2k?   Matt D
• [CP2K-user] [CP2K:16225] something wrong with the section_ROOT   'joey zhang' via cp2k
• [CP2K-user] [CP2K:16226] Strange shifts in pressure/stresses after restart of NVT simulations   Daniel Arismendi
• [CP2K-user] [CP2K:16227] SCF convergence   shamimul Ahsan
• [CP2K-user] [CP2K:16228] SCF convergence issue   ma455... at gmail.com
• [CP2K-user] [CP2K:16228] SCF convergence   Thomas Kühne
• [CP2K-user] [CP2K:16229] SCF convergence issue   Thomas Kühne
• [CP2K-user] [CP2K:16231] SCF convergence   shamimul Ahsan
• [CP2K-user] [CP2K:16231] SCF convergence   Thomas Kühne
• [CP2K-user] [CP2K:16232] something wrong with the section_ROOT   Fabian Ducry
• [CP2K-user] [CP2K:16234] SCF convergence issue   ma455... at gmail.com
• [CP2K-user] [CP2K:16235] Re: CP2K/SIRIUS magnetic moment   Anton Kozhevnikov
• [CP2K-user] [CP2K:16235] Re: CP2K/SIRIUS magnetic moment   Martin Konôpka
• [CP2K-user] [CP2K:16237] something wrong with the section_ROOT   'joey zhang' via cp2k
• [CP2K-user] [CP2K:16238] CP2K performance with CUDA   Sergi Ruiz-Barragan
• [CP2K-user] [CP2K:16238] something wrong with the section_ROOT   Fabian Ducry
• [CP2K-user] [CP2K:16240] something wrong with the section_ROOT   'joey zhang' via cp2k
• [CP2K-user] [CP2K:16241] Re: Using TAMkin with CP2K - how is CP2K diagonalizing the Hessian matrix?   Eugene
• [CP2K-user] [CP2K:16242] basis set definition   Sayyed Jalil Mahdizadeh
• [CP2K-user] [CP2K:16243] Improve extrapolation between relaxation steps?   Nicholas Winner
• [CP2K-user] [CP2K:16244] SCF convergence   shamimul Ahsan
• [CP2K-user] [CP2K:16245] The SCF iteration rate in QM/MM is significantly different from that in vacuo   方业广
• [CP2K-user] [CP2K:16246] Re: The SCF iteration rate in QM/MM is significantly different from that in vacuo   Marcella Iannuzzi
• [CP2K-user] [CP2K:16247] Structural optimization of carbyne   Hideki Tanaka
• [CP2K-user] [CP2K:16247] SCF convergence   Thomas Kühne
• [CP2K-user] [CP2K:16248] SCF convergence issue   Thomas Kühne
• [CP2K-user] [CP2K:16250] Re: The SCF iteration rate in QM/MM is significantly different from that in vacuo   方业广
• [CP2K-user] [CP2K:16251] Re: Structural optimization of carbyne   Marcella Iannuzzi
• [CP2K-user] [CP2K:16252] Re: Improve extrapolation between relaxation steps?   Matt Watkins
• [CP2K-user] [CP2K:16253] Re: Improve extrapolation between relaxation steps?   Matt Watkins
• [CP2K-user] [CP2K:16254] Re: Improve extrapolation between relaxation steps?   Nicholas Winner
• [CP2K-user] [CP2K:16255] SCF convergence issue   ma455... at gmail.com
• [CP2K-user] [CP2K:16256] How to test the band gap of hybrid functional calculation   ma455... at gmail.com
• [CP2K-user] [CP2K:16257] Re: Structural optimization of carbyne   Hideki Tanaka
• [CP2K-user] [CP2K:16257] Regarding vibrational analysis   sumit agrawal
• [CP2K-user] 自动回复: [CP2K:16258] Regarding vibrational analysis   '751013040' via cp2k
• [CP2K-user] [CP2K:16260] Re: Improve extrapolation between relaxation steps?   Matt Watkins
• [CP2K-user] 自动回复: [CP2K:16260] Re: Improve extrapolation between relaxation steps?   '751013040' via cp2k
• [CP2K-user] [CP2K:16261] How to test the band gap of hybrid functional calculation   Martin Konôpka
• [CP2K-user] [CP2K:16263] error when using surface dipole correction in geometry optimization   'zhang yipu' via cp2k
• [CP2K-user] 自动回复: [CP2K:16263] error when using surface dipole correction in geometry optimization   '751013040' via cp2k
• [CP2K-user] 自动回复: [CP2K:16263] error when using surface dipole correction in geometry optimization   '751013040' via cp2k
• [CP2K-user] [CP2K:16266] Re: Improve extrapolation between relaxation steps?   Marcella Iannuzzi
• [CP2K-user] 自动回复: [CP2K:16266] Re: Improve extrapolation between relaxation steps?   '751013040' via cp2k
• [CP2K-user] [CP2K:16268] How to test the band gap of hybrid functional calculation   ma455... at gmail.com
• [CP2K-user] 自动回复: Re: [CP2K:16268] How to test the band gap of hybrid functional calculation   '751013040' via cp2k
• [CP2K-user] 自动回复: [CP2K:16268] Re: Improve extrapolation between relaxation steps?   Nicholas Winner
• [CP2K-user] [CP2K:16269] SCF oscilating energy change between steps   Ray Schireman
• [CP2K-user] [CP2K:16270] failed in routine check_diag/warning in fm/cp_fm_diag. F:310   Yu Zhang
• [CP2K-user] [CP2K:16270] failed in routine check_diag/warning in fm/cp_fm_diag. F:310   Krack Matthias (PSI)
• [CP2K-user] 自动回复: [CP2K:16272] Re: Improve extrapolation between relaxation steps?   Marcella Iannuzzi
• [CP2K-user] [CP2K:16273] Failed to perform WFN_MIX   sg mei
• [CP2K-user] [CP2K:16274] failed in routine check_diag/warning in fm/cp_fm_diag. F:310   Yu Zhang
• [CP2K-user] [CP2K:16275] Re: SCF oscilating energy change between steps   Marcella Iannuzzi
• [CP2K-user] 自动回复: [CP2K:16274] Re: SCF oscilating energy change between steps   '751013040' via cp2k
• [CP2K-user] [CP2K:16276] Out of memory for NVE calculation   Jonas Rutgers
• [CP2K-user] [CP2K:16277] Re: Out of memory for NVE calculation   Jonas Rutgers
• [CP2K-user] [CP2K:16278] Re: Out of memory for NVE calculation   Matt Watkins
• [CP2K-user] 自动回复: [CP2K:16278] Re: Out of memory for NVE calculation   '751013040' via cp2k
• [CP2K-user] [CP2K:16280] CP2K on gpu   Moser Mario
• [CP2K-user] 自动回复: [CP2K:16279] CP2K on gpu   '751013040' via cp2k
• [CP2K-user] [CP2K:16281] QMMM Meta   Sayyed Jalil Mahdizadeh
• [CP2K-user] [CP2K:16282] Re: potential_type for B3LYP, periodic system   Mozhdeh Mohammadpour
• [CP2K-user] [CP2K:16283] stepwise optimization   Mozhdeh Mohammadpour
• [CP2K-user] [CP2K:16284] Transition state search with dimer method   ding yue
• [CP2K-user] [CP2K:16284] Transition state search with Dimer method   ding yue
• [CP2K-user] [CP2K:16284] GEOMETRY wrong or EMAX_SPLINE too small   ışılay öztürk
• [CP2K-user] [CP2K:16285] PDOS to TDOS   Monu Joy
• [CP2K-user] [CP2K:16286] GEOMETRY wrong or EMAX_SPLINE too small   Thomas Kühne
• [CP2K-user] [CP2K:16287] RI basis optimization   Wan-Lu Li
• [CP2K-user] [CP2K:16289] binding energy of Pd and CeO2(1 1 0) greater than 0   'zhang yipu' via cp2k
• [CP2K-user] [CP2K:16290] Re: Calculation of EPR hyperfine coupling tensors   Ric V
• [CP2K-user] [CP2K:16291] fixed electronic structure   Ondrej Krejci
• [CP2K-user] [CP2K:16292] Re: Calculation of EPR hyperfine coupling tensors   ma455... at gmail.com
• [CP2K-user] [CP2K:16293] Re: Calculation of EPR hyperfine coupling tensors   Ric V
• [CP2K-user] [CP2K:16294] Re: RI basis optimization   'Frederick Stein' via cp2k
• [CP2K-user] [CP2K:16295] Re: Calculation of EPR hyperfine coupling tensors   ma455... at gmail.com
• [CP2K-user] [CP2K:16296] D3_SCALING   Sayyed Jalil Mahdizadeh
• [CP2K-user] [CP2K:16297] Fixed band occupations during SCF   Nicholas Winner
• [CP2K-user] [CP2K:16298] QMMM MD crashed   yeguang fang
• [CP2K-user] 自动回复: [CP2K:16299] CP2K on gpu   ChunLin Fang
• [CP2K-user] [CP2K:16300] How to enable cuBlas in CP2K?   ChunLin Fang
• [CP2K-user] [CP2K:16301] Re: CP2K (git:9a7b4d7) libxc compilation error   mayank... at gmail.com
• [CP2K-user] [CP2K:16301] Fixed band occupations during SCF   Krack Matthias (PSI)
• [CP2K-user] [CP2K:16303] van der Waals cutoff vs. system size   Binquan Luan
• [CP2K-user] [CP2K:16304] What does SYMMETRY in &CELL do or mean?   ASSIDUO Network
• [CP2K-user] [CP2K:16304] van der Waals cutoff vs. system size   hutter at chem.uzh.ch
• [CP2K-user] [CP2K:16306] Re: CP2K (git:9a7b4d7) libxc compilation error   Alfio Lazzaro
• [CP2K-user] [CP2K:16307] Re: How to enable cuBlas in CP2K?   Alfio Lazzaro
• [CP2K-user] 自动回复: [CP2K:16308] CP2K on gpu   Alfio Lazzaro
• [CP2K-user] [CP2K:16309] van der Waals cutoff vs. system size   Binquan Luan
• [CP2K-user] [CP2K:16310] GEOMETRY wrong or EMAX_SPLINE too small   ışılay öztürk
• [CP2K-user] [CP2K:16311] How to fix O-H bond   Junbo Lu
• [CP2K-user] [CP2K:16311] CP2K BOMD   Niharendu Choudhury
• [CP2K-user] 自动回复: [CP2K:16313] CP2K on gpu   Moser Mario
• [CP2K-user] 自动回复: [CP2K:16313] CP2K on gpu   Nikhil Maroli
• [CP2K-user] [CP2K:16314] How to fix O-H bond   'Dawid das' via cp2k
• [CP2K-user] [CP2K:16315] How to fix O-H bond   Junbo Lu
• [CP2K-user] [CP2K:16316] Metal ion solution BO-MD simulation   Niharendu Choudhury
• [CP2K-user] [CP2K:16318] Error reading coordinates from restart file in QM/MM force mixing calculations   Pedro Maximiano
• [CP2K-user] [CP2K:16319] SCF cycle energy going crazy in QM/MM cal with hybrids   Kushagra Agrawal
• [CP2K-user] [CP2K:16319] SCF cycle energy going crazy in QM/MM cal with hybrids   Fabian Ducry
• [CP2K-user] [CP2K:16321] Availability of cp2k docker image   'Rohit Dhariwal' via cp2k
• [CP2K-user] [CP2K:16322] Re: A question about running plumed together with cp2k   Sayyed Jalil Mahdizadeh

Last message date: Tue Nov 30 21:57:47 UTC 2021
Archived on: Thu Mar 3 11:47:49 UTC 2022

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