March 2021 Archives by author

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Starting: Mon Mar 1 02:44:37 UTC 2021
Ending: Wed Mar 31 23:53:08 UTC 2021
Messages: 219

• [CP2K-user] [CP2K:14872] PRINT_LEVEL MD？   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14899] GTH-BLYP pseudopotential for Sn?   Krack Matthias (PSI)
• [CP2K-user] There is something wrong with NMR work   Allen Ben
• [CP2K-user] There is something wrong with NMR work   Allen Ben
• [CP2K-user] There is something wrong with NMR work   Allen Ben
• [CP2K-user] [CP2K:15022] CP2K V6.1/V8.1 Using Input Files in &TOPOLOGY section   Dirk Buddensiek
• [CP2K-user] [CP2K:15022] CP2K V6.1/V8.1 Using Input Files in &TOPOLOGY section   Dirk Buddensiek
• [CP2K-user] Fixing two fragments in cp2k   Jonathan Campeggio
• [CP2K-user] Fixing two fragments in cp2k   Jonathan Campeggio
• [CP2K-user] SCF does not converge for Pd(111) with ethanol   Jonathan Campeggio
• [CP2K-user] SCF does not converge for Pd(111) with ethanol   Jonathan Campeggio
• [CP2K-user] [CP2K:14937] Re: SCF does not converge for Pd(111) with ethanol   Jonathan Campeggio
• [CP2K-user] SCF not convergent in GEO_OPT   Jonathan Campeggio
• [CP2K-user] [CP2K:14951] Re: SCF not convergent in GEO_OPT   Jonathan Campeggio
• [CP2K-user] [CP2K:14951] Re: SCF not convergent in GEO_OPT   Jonathan Campeggio
• [CP2K-user] SCF does not converge for a single atom of cerium   Jonathan Campeggio
• [CP2K-user] Problems in BSSE   Jonathan Campeggio
• [CP2K-user] [CP2K:15040] Problems in BSSE   Jonathan Campeggio
• [CP2K-user] [CP2K:15042] Problems in BSSE   Jonathan Campeggio
• [CP2K-user] [CP2K:15044] Problems in BSSE   Jonathan Campeggio
• [CP2K-user] [CP2K:14853] Re: Severe deformation of structure during geometry optimization   Lenard Carroll
• [CP2K-user] [CP2K:14857] Re: Severe deformation of structure during geometry optimization   Lenard Carroll
• [CP2K-user] [CP2K:14947] Re: Constraining all atoms problem   Lenard Carroll
• [CP2K-user] [CP2K:14975] How to do non-scf computation by using CP2K   Lenard Carroll
• [CP2K-user] [CP2K:15032] Gentle Heating   Lenard Carroll
• [CP2K-user] [CP2K:15040] Problems in BSSE   Lenard Carroll
• [CP2K-user] [CP2K:15041] Problems in BSSE   Lenard Carroll
• [CP2K-user] [CP2K:15043] Problems in BSSE   Lenard Carroll
• [CP2K-user] [CP2K:14883] Spin polarized calculation with xTB   Pierre-André Cazade
• [CP2K-user] Pseudopoentials generation for density functional B97M_V   Kaixuan Chen
• [CP2K-user] [CP2K:14859] Pseudopoentials generation for density functional B97M_V   Kaixuan Chen
• [CP2K-user] How to obtain a denser grid mesh for electron density cube file?   Kaixuan Chen
• [CP2K-user] How to obtain a denser grid mesh for electron density cube file?   Kaixuan Chen
• [CP2K-user] What are the default units of hartree potential and electric field in cp2k?   Kaixuan Chen
• [CP2K-user] [CP2K:14983] What are the default units of hartree potential and electric field in cp2k?   Kaixuan Chen
• [CP2K-user] [CP2K:14986] What are the default units of hartree potential and electric field in cp2k?   Kaixuan Chen
• [CP2K-user] The choices of training molecules in the optimization of basis set   Kaixuan Chen
• [CP2K-user] Stress Tensor forcing SCF Wavefunction Optimization   Wei Chen
• [CP2K-user] Issue with SMEAR   Michele Cutini
• [CP2K-user] Issue with SMEAR   Michele Cutini
• [CP2K-user] The units of atomic coordinates when defining the external potential function?   Matt D
• [CP2K-user] How to calculate ABINITIO potential of mean force using constarint force method in cp2k   Annesha Debroy
• [CP2K-user] optimization of Au(111) with organic adsorbant does not converged with OT scheme   DMITRII Drugov
• [CP2K-user] [CP2K:14892] optimization of Au(111) with organic adsorbant does not converged with OT scheme   DMITRII Drugov
• [CP2K-user] cp2k v8.1 compilation problems   Antonis Evang
• [CP2K-user] Interaction potential   Antonis Evang
• [CP2K-user] Using DFT-D3(BJ) during QM/MM calculations   Amami Haruka
• [CP2K-user] Restart with atom kind error   Amami Haruka
• [CP2K-user] [CP2K:14868] Restart with atom kind error   Amami Haruka
• [CP2K-user] [CP2K:14868] Restart with atom kind error   Amami Haruka
• [CP2K-user] PRINT_LEVEL MD？   Amami Haruka
• [CP2K-user] [CP2K:14871] Restart with atom kind error   Amami Haruka
• [CP2K-user] Including a template for higher level of theory for the QMMM for biochemical systems   Amami Haruka
• [CP2K-user] [CP2K:14876] Including a template for higher level of theory for the QMMM for biochemical systems   Amami Haruka
• [CP2K-user] [CP2K:14872] PRINT_LEVEL MD？   Amami Haruka
• [CP2K-user] [CP2K:14872] PRINT_LEVEL MD？   Amami Haruka
• [CP2K-user] NPT_F ENSEMBLE for QM/MM simulations   Amami Haruka
• [CP2K-user] Allow the restart file to have the same termination point   Amami Haruka
• [CP2K-user] Allow the restart file to have the same termination point   Amami Haruka
• [CP2K-user] The temperature I get is different from what I set when do massive and global thermostat.   Julian Heske
• [CP2K-user] Is it possible to print cube files of only selected MOs?   Yike Huang
• [CP2K-user] Is it possible to print cube files of only selected MOs?   Yike Huang
• [CP2K-user] [CP2K:14892] optimization of Au(111) with organic adsorbant does not converged with OT scheme   Marcella Iannuzzi
• [CP2K-user] Adsorption energy on graphene   Marcella Iannuzzi
• [CP2K-user] [CP2K:14903] Re: A question about the occupation number for each Wannier function within the GAPW method   Marcella Iannuzzi
• [CP2K-user] Fixing two fragments in cp2k   Marcella Iannuzzi
• [CP2K-user] Annealing for obtaining the structure of material by AIMD simulation？   Marcella Iannuzzi
• [CP2K-user] How to obtain a denser grid mesh for electron density cube file?   Marcella Iannuzzi
• [CP2K-user] SCF does not converge for Pd(111) with ethanol   Marcella Iannuzzi
• [CP2K-user] SCF does not converge for Pd(111) with ethanol   Marcella Iannuzzi
• [CP2K-user] Constraining all atoms problem   Marcella Iannuzzi
• [CP2K-user] The strange fraction of the studied molecules in metadynamic simulation   Marcella Iannuzzi
• [CP2K-user] convergence problem   Marcella Iannuzzi
• [CP2K-user] [CP2K:15009] NEB replicas?   Marcella Iannuzzi
• [CP2K-user] [CP2K:15029] Gentle Heating   Marcella Iannuzzi
• [CP2K-user] Which folders can be deleted after the installation?   Roman Ishchenko
• [CP2K-user] Which folders can be deleted after the installation?   Roman Ishchenko
• [CP2K-user] [CP2K:14828] Re: Conflict of results   Monu Joy
• [CP2K-user] [CP2K:14369] Re: Band Structure Sets with cp2k_bs2csv.py   Alexander Kramarenko
• [CP2K-user] [CP2K:14369] Re: Band Structure Sets with cp2k_bs2csv.py   Alexander Kramarenko
• [CP2K-user] [CP2K:14369] Re: Band Structure Sets with cp2k_bs2csv.py   Alexander Kramarenko
• [CP2K-user] [CP2K:14897] Energy differences with identical relative coordinates   Thomas Kühne
• [CP2K-user] [CP2K:14977] How to do non-scf computation by using CP2K   Thomas Kühne
• [CP2K-user] Converging plane-wave cutoff, with and without density smoothing   Luc Labarrière
• [CP2K-user] odd force drift convergence with respect to density cutoff   W. Lai
• [CP2K-user] [CP2K:14965] odd force drift convergence with respect to density cutoff   W. Lai
• [CP2K-user] NEB replicas?   Ernst Larsson
• [CP2K-user] [CP2K:15009] NEB replicas?   Ernst Larsson
• [CP2K-user] Bulk Silicon Tddft   Laurens
• [CP2K-user] [CP2K:15030] Bulk Silicon Tddft   Laurens
• [CP2K-user] [CP2K:14850] Re: Severe deformation of structure during geometry optimization   Lucas Lodeiro
• [CP2K-user] [CP2K:14854] Re: Severe deformation of structure during geometry optimization   Lucas Lodeiro
• [CP2K-user] [CP2K:14892] optimization of Au(111) with organic adsorbant does not converged with OT scheme   Lucas Lodeiro
• [CP2K-user] [CP2K:14951] Re: SCF not convergent in GEO_OPT   Lucas Lodeiro
• [CP2K-user] [CP2K:15030] Bulk Silicon Tddft   Lucas Lodeiro
• [CP2K-user] [CP2K:14969] Re: Can cp2k read gromacs's *.gro and *.top files directly?   Josip Lovrić
• [CP2K-user] [CP2K:15029] Gentle Heating   Josip Lovrić
• [CP2K-user] compiling cp2k 7.1   Li Mengxuan
• [CP2K-user] PDOS in NEGF   Li Mengxuan
• [CP2K-user] [CP2K:14927] Re: Which folders can be deleted after the installation?   Tiziano Müller
• [CP2K-user] [CP2K:15022] CP2K V6.1/V8.1 Using Input Files in &TOPOLOGY section   Tiziano Müller
• [CP2K-user] CPASSERT failed   Evelyn Navarro
• [CP2K-user] CPASSERT failed   Evelyn Navarro
• [CP2K-user] CHECK_ATOMIC_CHARGES   Evelyn Navarro
• [CP2K-user] Severe deformation of structure during geometry optimization   ASSIDUO Network
• [CP2K-user] Severe deformation of structure during geometry optimization   ASSIDUO Network
• [CP2K-user] Constraining all atoms problem   ASSIDUO Network
• [CP2K-user] [CP2K:14857] Re: Severe deformation of structure during geometry optimization   ASSIDUO Network
• [CP2K-user] Gentle Heating   ASSIDUO Network
• [CP2K-user] Speeding up AIMD simulation   ASSIDUO Network
• [CP2K-user] Suggestion for Alpha and Beta mixing values for Co in periodic DFT   Kalyan Patra
• [CP2K-user] compiling cp2k 7.1   Cheng Qian
• [CP2K-user] [CP2K:14369] Re: Band Structure Sets with cp2k_bs2csv.py   Dmitry Ryndyk
• [CP2K-user] [CP2K:14369] Re: Band Structure Sets with cp2k_bs2csv.py   Dmitry Ryndyk
• [CP2K-user] Spin polarized calculation with xTB   Mauro Sgroi
• [CP2K-user] [CP2K:14883] Spin polarized calculation with xTB   Mauro Sgroi
• [CP2K-user] Energy differences with identical relative coordinates   Miguel Steiner
• [CP2K-user] [CP2K:14861] Energy differences with identical relative coordinates   Miguel Steiner
• [CP2K-user] r2SCAN pseudopotentials in cp2k?   Leopold Talirz
• [CP2K-user] [CP2K:15004] r2SCAN pseudopotentials in cp2k?   Leopold Talirz
• [CP2K-user] GTH-BLYP pseudopotential for Sn?   Hua Tian
• [CP2K-user] The units of atomic coordinates when defining the external potential function?   Nam Tran
• [CP2K-user] [CP2K:14951] Re: SCF not convergent in GEO_OPT   Travis
• [CP2K-user] [CP2K:15013] Re: The temperature I get is different from what I set when do massive and global thermostat.   Travis
• [CP2K-user] CP2K V6.1/V8.1 Using Input Files in &TOPOLOGY section   Ubi Ubu
• [CP2K-user] Long range electrostatics in QM/MM DFTB/xtb calculations   Esteban Vohringer-Martinez
• [CP2K-user] Fermi energy too high?   Matt W
• [CP2K-user] [CP2K:14854] Re: Severe deformation of structure during geometry optimization   Matt W
• [CP2K-user] [CP2K:14801] Warning in cryssym: Symmetry library SPGLIB not available   Matt W
• [CP2K-user] Remove symmetry of electron density   Matt W
• [CP2K-user] How the Fermi energy level is defined in CP2K?   Matt W
• [CP2K-user] [CP2K:14857] Re: Severe deformation of structure during geometry optimization   Matt W
• [CP2K-user] Orbital transformations for system with shallow defect states   Matt W
• [CP2K-user] Is it possible to print cube files of only selected MOs?   Matt W
• [CP2K-user] Is it possible to print cube files of only selected MOs?   Matt W
• [CP2K-user] [CP2K:14977] How to do non-scf computation by using CP2K   Matt W
• [CP2K-user] SCF does not converge for a single atom of cerium   Matt W
• [CP2K-user] Stress Tensor forcing SCF Wavefunction Optimization   Matt W
• [CP2K-user] Bulk Silicon Tddft   Matt W
• [CP2K-user] [CP2K:15030] Bulk Silicon Tddft   Matt W
• [CP2K-user] How to do non-scf computation by using CP2K   Dongbo Wang
• [CP2K-user] How to do non-scf computation by using CP2K   Dongbo Wang
• [CP2K-user] [CP2K:14977] How to do non-scf computation by using CP2K   Dongbo Wang
• [CP2K-user] Problem about the analytical stress tensor for meta-GGA functionals in CP2K 8.1   Tianhua Wang
• [CP2K-user] [CP2K:14980] Problem about the analytical stress tensor for meta-GGA functionals in CP2K 8.1   Tianhua Wang
• [CP2K-user] [CP2K:14845] Re: Energy Fluctuations in Geometry Optimization   Tim Wang
• [CP2K-user] ASE CP2K Assertion Errors When Running Vibrations for Harmonic Limit   Tim Wang
• [CP2K-user] Which folders can be deleted after the installation?   Nicholas Winner
• [CP2K-user] SCF not convergent in GEO_OPT   Nicholas Winner
• [CP2K-user] BASIS_SET DZVP-GTH for arsenic (As)   Nicholas Winner
• [CP2K-user] CPASSERT failed in QMMM   Chunli Yan
• [CP2K-user] CPASSERT failed in QMMM   Chunli Yan
• [CP2K-user] [CP2K:14903] Re: A question about the occupation number for each Wannier function within the GAPW method   Fangyong Yan
• [CP2K-user] [CP2K:14903] Re: A question about the occupation number for each Wannier function within the GAPW method   Fangyong Yan
• [CP2K-user] [CP2K:14907] Re: A question about the occupation number for each Wannier function within the GAPW method   Fangyong Yan
• [CP2K-user] [CP2K:14914] GTH-BLYP pseudopotential for Sn?   Fangyong Yan
• [CP2K-user] [CP2K:14983] What are the default units of hartree potential and electric field in cp2k?   Fangyong Yan
• [CP2K-user] [CP2K:14983] What are the default units of hartree potential and electric field in cp2k?   Fangyong Yan
• [CP2K-user] [CP2K:14986] What are the default units of hartree potential and electric field in cp2k?   Fangyong Yan
• [CP2K-user] [CP2K:14991] What are the default units of hartree potential and electric field in cp2k?   Fangyong Yan
• [CP2K-user] convergence problem   alberto
• [CP2K-user] BASIS_SET DZVP-GTH for arsenic (As)   art... at gmail.com
• [CP2K-user] Actinides   aust... at gmail.com
• [CP2K-user] GEO_OPT converges but not MD   bri... at gmail.com
• [CP2K-user] GEO_OPT converges but not MD   bri... at gmail.com
• [CP2K-user] [CP2K:14861] Energy differences with identical relative coordinates   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14881] Spin polarized calculation with xTB   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14885] Spin polarized calculation with xTB   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14859] Pseudopoentials generation for density functional B97M_V   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14920] FFT library for wavelet Poisson solver   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14939] FFT library for wavelet Poisson solver   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14965] odd force drift convergence with respect to density cutoff   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14990] Re: CPASSERT failed   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14980] Problem about the analytical stress tensor for meta-GGA functionals in CP2K 8.1   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14996] QM geometry optimisation on a Transition Metal (Fe2+)   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14997] QM geometry optimisation on a Transition Metal (Fe2+)   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15004] r2SCAN pseudopotentials in cp2k?   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15008] r2SCAN pseudopotentials in cp2k?   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15039] CHECK_ATOMIC_CHARGES   hut... at chem.uzh.ch
• [CP2K-user] Adsorption energy on graphene   coko312
• [CP2K-user] Adsorption energy on graphene   coko312
• [CP2K-user] [CP2K:14851] Using DFT-D3(BJ) during QM/MM calculations   Dawid das
• [CP2K-user] Energy Fluctuations in Geometry Optimization   fa... at gmail.com
• [CP2K-user] Severe deformation of structure during geometry optimization   fa... at gmail.com
• [CP2K-user] Allow the restart file to have the same termination point   fa... at gmail.com
• [CP2K-user] Which folders can be deleted after the installation?   fa... at gmail.com
• [CP2K-user] NEB replicas?   fa... at gmail.com
• [CP2K-user] QUIP install error   zhijian fu
• [CP2K-user] Annealing for obtaining the structure of material by AIMD simulation？   zhijian fu
• [CP2K-user] Annealing for obtaining the structure of material by AIMD simulation？   zhijian fu
• [CP2K-user] A question about the occupation number for each Wannier function within the GAPW method   fy... at gmail.com
• [CP2K-user] A question about the occupation number for each Wannier function within the GAPW method   fy... at gmail.com
• [CP2K-user] AIMD cut off distance   mdsi... at gmail.com
• [CP2K-user] Print cell mass density during MD   mdsi... at gmail.com
• [CP2K-user] How the Fermi energy level is defined in CP2K?   msha... at gmail.com
• [CP2K-user] HSE06 Convergence Jump at BaTiO3 slab System   rob... at gmail.com
• [CP2K-user] QM geometry optimisation on a Transition Metal (Fe2+)   salo... at gmail.com
• [CP2K-user] [CP2K:14996] QM geometry optimisation on a Transition Metal (Fe2+)   salo... at gmail.com
• [CP2K-user] [CP2K:14997] QM geometry optimisation on a Transition Metal (Fe2+)   salo... at gmail.com
• [CP2K-user] [CP2K:15017] Re: convergence problem   alberto santonocito
• [CP2K-user] FFT library for wavelet Poisson solver   Nicklas Österbacka
• [CP2K-user] [CP2K:14920] FFT library for wavelet Poisson solver   Nicklas Österbacka
• [CP2K-user] [CP2K:14939] FFT library for wavelet Poisson solver   Nicklas Österbacka
• [CP2K-user] pdb file construction   万阳阳
• [CP2K-user] The strange fraction of the studied molecules in metadynamic simulation   冬tlyer
• [CP2K-user] The strange fraction of the studied molecules in metadynamic simulation   冬tlyer
• [CP2K-user] How can I use ReaxFF within CP2K or similar?   刘小凤
• [CP2K-user] Can cp2k read gromacs's *.gro and *.top files directly?   汤羽
• [CP2K-user] A error I met when I run an example provided in cp2k official website   汤羽
• [CP2K-user] Can cp2k read gromacs's *.gro and *.top files directly?   汤羽
• [CP2K-user] An error I met when I run MD tasks   汤羽
• [CP2K-user] The temperature I get is different from what I set when do massive and global thermostat.   汤羽
• [CP2K-user] [CP2K:15013] Re: The temperature I get is different from what I set when do massive and global thermostat.   汤羽
• [CP2K-user] [CP2K:15016] Re: The temperature I get is different from what I set when do massive and global thermostat.   汤羽
• [CP2K-user] An error I met when did opt.   汤羽
• [CP2K-user] [CP2K:14990] Re: CPASSERT failed   钟璨宇
• [CP2K-user] Can cp2k read gromacs's *.gro and *.top files directly?   高奋娥
• [CP2K-user] Can cp2k read gromacs's *.gro and *.top files directly?   高奋娥
• [CP2K-user] [CP2K:14969] Re: Can cp2k read gromacs's *.gro and *.top files directly?   高奋娥

Last message date: Wed Mar 31 23:53:08 UTC 2021
Archived on: Thu Mar 3 11:47:47 UTC 2022

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