November 2020 Archives by subject

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Starting: Sun Nov 1 14:54:25 UTC 2020
Ending: Mon Nov 30 23:57:39 UTC 2020
Messages: 177

• [CP2K-user] [CP2K:11536] Pseudopotetial optimization using the basis functions from BASIS_MOLOPT   刘小凤
• [CP2K-user] [CP2K:12847] Unphysical behavior of water with SCAN XC + D3   Omar Abou El Kheir
• [CP2K-user] [CP2K:12847] Unphysical behavior of water with SCAN XC + D3   Travis
• [CP2K-user] [CP2K:13190] How can I ramp a temperature up from a starting low temperature or ramp downward from a high temperature?   Lucas Wu
• [CP2K-user] [CP2K:13190] How can I ramp a temperature up from a starting low temperature or ramp downward from a high temperature?   Matt W
• [CP2K-user] [CP2K:14133] MIX_CL_TRUNC + ADMM in cp2k development branch   august... at chem.uzh.ch
• [CP2K-user] [CP2K:14133] MIX_CL_TRUNC + ADMM in cp2k development branch   Nicholas Winner
• [CP2K-user] [CP2K:14137] Re: Regarding GPU version   Alfio Lazzaro
• [CP2K-user] [CP2K:14147] Re: KIND Error   Daniel Burns
• [CP2K-user] [CP2K:14155] Re: Regarding GPU version   Jörg Saßmannshausen
• [CP2K-user] [CP2K:14156] Re: GPU testruns fails with: CUDA driver version is insufficient for CUDA runtime version   Jörg Saßmannshausen
• [CP2K-user] [CP2K:14156] Re: GPU testruns fails with: CUDA driver version is insufficient for CUDA runtime version   Alfio Lazzaro
• [CP2K-user] [CP2K:14160] How does CP2K handle CHARGE in Periodic boundary conditions?   Thomas Kühne
• [CP2K-user] [CP2K:14160] How does CP2K handle CHARGE in Periodic boundary conditions?   Dev Rana
• [CP2K-user] [CP2K:14160] How does CP2K handle CHARGE in Periodic boundary conditions?   Matt W
• [CP2K-user] [CP2K:14165] Convergence issue of a guest at host complex   Lucas Lodeiro
• [CP2K-user] [CP2K:14166] Convergence issue of a guest at host complex   Monu Joy
• [CP2K-user] [CP2K:14172] Re: SCF convergence issues   Ryan Rogers
• [CP2K-user] [CP2K:14172] Re: SCF convergence issues   Marcella Iannuzzi
• [CP2K-user] [CP2K:14186] How can I ramp a temperature up from a starting low temperature or ramp downward from a high temperature?   Thomas Kühne
• [CP2K-user] [CP2K:14186] How can I ramp a temperature up from a starting low temperature or ramp downward from a high temperature?   Dongliang Wu
• [CP2K-user] [CP2K:14190] Unphysical behavior of water with SCAN XC + D3   Omar Abou El Kheir
• [CP2K-user] [CP2K:14195] Using BEEF-vdW functionals   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14203] BOMD   Thomas Kühne
• [CP2K-user] [CP2K:14204] BOMD   sumit agrawal
• [CP2K-user] [CP2K:14225] Re: Geometry optimisation of organic molecule on fcc Au(111) slab   Anton Lytvynenko
• [CP2K-user] [CP2K:14225] Re: Geometry optimisation of organic molecule on fcc Au(111) slab   DMITRII Drugov
• [CP2K-user] [CP2K:14229] Re: SCF convergence issues   Ryan Rogers
• [CP2K-user] [CP2K:14229] Re: SCF convergence issues   Marcella Iannuzzi
• [CP2K-user] [CP2K:14234] Re: Free surface creation   Anton Lytvynenko
• [CP2K-user] [CP2K:14238] Re: Geometry optimisation of organic molecule on fcc Au(111) slab   Anton S. Lytvynenko
• [CP2K-user] [CP2K:14238] Re: Geometry optimisation of organic molecule on fcc Au(111) slab   DMITRII Drugov
• [CP2K-user] [CP2K:14245] Re: Geometry optimisation of organic molecule on fcc Au(111) slab   Anton S. Lytvynenko
• [CP2K-user] [CP2K:14245] Re: Geometry optimisation of organic molecule on fcc Au(111) slab   DMITRII Drugov
• [CP2K-user] [CP2K:14255] Use the LSD option for an odd number of electrons   Manjusha Chugh
• [CP2K-user] [CP2K:14255] Use the LSD option for an odd number of electrons   vasanth kumar
• [CP2K-user] [CP2K:14264] Re: Fortran runtime error: End of file   Sun Peng
• [CP2K-user] [CP2K:14265] Re: Hybrid functional calculation problem   Lucas Lodeiro
• [CP2K-user] [CP2K:14265] Re: Hybrid functional calculation problem   fa... at gmail.com
• [CP2K-user] [CP2K:14265] Re: Hybrid functional calculation problem   Matt W
• [CP2K-user] [CP2K:14269] Re: Hybrid functional calculation problem   Lucas Lodeiro
• [CP2K-user] [CP2K:14269] Re: Hybrid functional calculation problem   fa... at gmail.com
• [CP2K-user] [CP2K:14272] Re: unknown subsection NONPERIODIC_SYS of section RESP   Dorothea Golze
• [CP2K-user] [CP2K:14273] Re: Hybrid functional calculation problem   Lucas Lodeiro
• [CP2K-user] [CP2K:14273] Re: Hybrid functional calculation problem   Matt W
• [CP2K-user] [CP2K:14276] Re: unknown subsection NONPERIODIC_SYS of section RESP   Abhijit Gogoi
• [CP2K-user] [CP2K:14278] DFT-D3   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14279] Re: Hybrid functional calculation problem   Lucas Lodeiro
• [CP2K-user] [CP2K:14281] Re: cp2k vs BigDFT   Rashid Rafeek V Valappil
• [CP2K-user] [CP2K:14282] DFT-D3   Manyi Yang
• [CP2K-user] [CP2K:14294] Is there any basis set updating during Car–Parrinello molecular dynamics?   Thomas Kühne
• [CP2K-user] [CP2K:14294] Is there any basis set updating during Car–Parrinello molecular dynamics?   C C
• [CP2K-user] [CP2K:14298] output partial charge of water using CP2K6.1   Manjusha Chugh
• [CP2K-user] [CP2K:14307] Re: Compilation problems: mpiifort not found, even though is perfectly installed   Diego Guedes-Sobrinho
• [CP2K-user] [CP2K:14307] Re: Compilation problems: mpiifort not found, even though is perfectly installed   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14307] Re: Compilation problems: mpiifort not found, even though is perfectly installed   Diego Guedes-Sobrinho
• [CP2K-user] [CP2K:14311] Pseudopotetial optimization using the basis functions from BASIS_MOLOPT   Lucas Lodeiro
• [CP2K-user] [CP2K:14313] Optimisation of Si(100) slab does not converge   Lucas Lodeiro
• [CP2K-user] [CP2K:14313] Optimisation of Si(100) slab does not converge   DMITRII Drugov
• [CP2K-user] [CP2K:14313] Optimisation of Si(100) slab does not converge   fa... at gmail.com
• [CP2K-user] [CP2K:14316] Broken Symmetry and MULTIPLICITY   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14317] Broken Symmetry and MULTIPLICITY   oh... at chem.uni-sofia.bg
• [CP2K-user] [CP2K:14317] Broken Symmetry and MULTIPLICITY   DMITRII Drugov
• [CP2K-user] [CP2K:6954] Use the LSD option for an odd number of electrons   vasanth kumar
• [CP2K-user] Adjusting partial charges   Daniel Burns
• [CP2K-user] An invalid set of cell vectors was specified. The determinant det(h) is too small   Dev Rana
• [CP2K-user] Biasing volume via PLUMED   Tom Braeckevelt
• [CP2K-user] BOMD   sumit agrawal
• [CP2K-user] Broken Symmetry and MULTIPLICITY   oh... at chem.uni-sofia.bg
• [CP2K-user] changing LJ parameters for QM/MM simulation   qi... at gmail.com
• [CP2K-user] Compilation problems: mpiifort not found, even though is perfectly installed   Diego Guedes-Sobrinho
• [CP2K-user] Compilation problems: mpiifort not found, even though is perfectly installed   Glenn Wolosh
• [CP2K-user] Compilation problems: mpiifort not found, even though is perfectly installed   Glenn Wolosh
• [CP2K-user] Convergence Criteria too Tight?   gr... at gmail.com
• [CP2K-user] Convergence issue of a guest at host complex   Monu Joy
• [CP2K-user] cp2k vs BigDFT   mdsi... at gmail.com
• [CP2K-user] cp2k vs BigDFT   Matt W
• [CP2K-user] cp2k vs BigDFT   mdsi... at gmail.com
• [CP2K-user] DFT-D3   Manyi Yang
• [CP2K-user] DIAGONALIZATION SCF can't convergence   silencesola
• [CP2K-user] DIAGONALIZATION SCF can't convergence   Marcella Iannuzzi
• [CP2K-user] DIAGONALIZATION SCF can't convergence   silencesola
• [CP2K-user] DIAGONALIZATION SCF can't convergence   silencesola
• [CP2K-user] DIAGONALIZATION SCF can't convergence   Marcella Iannuzzi
• [CP2K-user] DIAGONALIZATION SCF can't convergence   silencesola
• [CP2K-user] Does SUBSYS need to be the same for multiple FORCE_EVALs in a MIXED DFT run?   Dev Rana
• [CP2K-user] Error in diagonalization   Subhadip Banerjee
• [CP2K-user] EXTERNAL_PRESSURE and PRESSURE_TOLERANCE settings in cell optimisations for crystals   Huaiyang Sun
• [CP2K-user] EXTERNAL_PRESSURE and PRESSURE_TOLERANCE settings in cell optimisations for crystals   fa... at gmail.com
• [CP2K-user] EXTERNAL_PRESSURE and PRESSURE_TOLERANCE settings in cell optimisations for crystals   Huaiyang Sun
• [CP2K-user] EXTERNAL_PRESSURE and PRESSURE_TOLERANCE settings in cell optimisations for crystals   Matt W
• [CP2K-user] EXTERNAL_PRESSURE and PRESSURE_TOLERANCE settings in cell optimisations for crystals   Huaiyang Sun
• [CP2K-user] Extremely slow SCF convergence on O2/metal   Y Lu
• [CP2K-user] Extremely slow SCF convergence on O2/metal   Y Lu
• [CP2K-user] Extremely slow SCF convergence on O2/metal   fa... at gmail.com
• [CP2K-user] Extremely slow SCF convergence on O2/metal   Y Lu
• [CP2K-user] Extremely slow SCF convergence on O2/metal   fa... at gmail.com
• [CP2K-user] Extremely slow SCF convergence on O2/metal   Y Lu
• [CP2K-user] Floating Point Exception error   Om Jadhav
• [CP2K-user] Fortran runtime error: End of file   Sun Peng
• [CP2K-user] Fortran runtime error: End of file   fa... at gmail.com
• [CP2K-user] Free surface creation   Rajorshi Chattopadhyay
• [CP2K-user] Free surface creation   Travis
• [CP2K-user] Geometry optimisation of organic molecule on fcc Au(111) slab   DMITRII Drugov
• [CP2K-user] Geometry optimisation of organic molecule on fcc Au(111) slab   Marcella Iannuzzi
• [CP2K-user] Geometry optimisation of organic molecule on fcc Au(111) slab   DMITRII Drugov
• [CP2K-user] Geometry optimisation of organic molecule on fcc Au(111) slab   Marcella Iannuzzi
• [CP2K-user] getting error while minimising HCOOH + TMA on water surface.   Naresh Bala
• [CP2K-user] getting error while minimising HCOOH + TMA on water surface.   Marcella Iannuzzi
• [CP2K-user] GPU testruns fails with: CUDA driver version is insufficient for CUDA runtime version   Jörg Saßmannshausen
• [CP2K-user] GPU testruns fails with: CUDA driver version is insufficient for CUDA runtime version   Alfio Lazzaro
• [CP2K-user] Graphene problems with hybrid functional   Lucas Lodeiro
• [CP2K-user] Graphene problems with hybrid functional   fa... at gmail.com
• [CP2K-user] How does CP2K handle CHARGE in Periodic boundary conditions?   Dev Rana
• [CP2K-user] How do you calculate solvation energy from an ab initio molecular dynamics simulation?   Dev Rana
• [CP2K-user] How to generate CP2K required EAM potential   li bingxin
• [CP2K-user] Hybrid functional calculation problem   Lucas Lodeiro
• [CP2K-user] Hybrid functional calculation problem   fa... at gmail.com
• [CP2K-user] Is it good practice to use OT when studying reactions (e.g. when using METADYNAMICS or NEB)   Lucas Wu
• [CP2K-user] Is there any basis set updating during Car–Parrinello molecular dynamics?   C C
• [CP2K-user] Is there any basis set updating during Car–Parrinello molecular dynamics?   C C
• [CP2K-user] Is there a proper tutorial on how to use FREE_ENERGY calculations?   Dev Rana
• [CP2K-user] Is there a proper tutorial on how to use FREE_ENERGY calculations?   Marcella Iannuzzi
• [CP2K-user] Is there a proper tutorial on how to use FREE_ENERGY calculations?   Dev Rana
• [CP2K-user] Is there a proper tutorial on how to use FREE_ENERGY calculations?   Marcella Iannuzzi
• [CP2K-user] Is there a proper tutorial on how to use FREE_ENERGY calculations?   Dev Rana
• [CP2K-user] MD calculation of NPT_F ensemble including baro- and thermostats at various T   Lukas C
• [CP2K-user] MD calculation of NPT_F ensemble including baro- and thermostats at various T   Marcella Iannuzzi
• [CP2K-user] MD calculation of NPT_F ensemble including baro- and thermostats at various T   Lukas C
• [CP2K-user] MD calculation of NPT_F ensemble including baro- and thermostats at various T   Lukas C
• [CP2K-user] MD calculation of NPT_F ensemble including baro- and thermostats at various T   Marcella Iannuzzi
• [CP2K-user] MD calculation of NPT_F ensemble including baro- and thermostats at various T   Lukas C
• [CP2K-user] MD calculation of NPT_F ensemble including baro- and thermostats at various T   Lukas C
• [CP2K-user] MD calculation of NPT_F ensemble including baro- and thermostats at various T   Lukas C
• [CP2K-user] NEGF calculation   Li Mengxuan
• [CP2K-user] NEGF calculation   Dmitry Ryndyk
• [CP2K-user] NEGF calculation   Dmitry Ryndyk
• [CP2K-user] NEGF calculation   Li Mengxuan
• [CP2K-user] Optimisation of Si(100) slab does not converge   DMITRII Drugov
• [CP2K-user] Optimizing stretched Al(111) monolayer   Luca
• [CP2K-user] Optimizing stretched Al(111) monolayer   Marcella Iannuzzi
• [CP2K-user] Optimizing stretched Al(111) monolayer   Luca
• [CP2K-user] output partial charge of water using CP2K6.1   ba... at gmail.com
• [CP2K-user] PQR branch   FGamez
• [CP2K-user] Problem of Collective Variables   li bingxin
• [CP2K-user] Problems generating Molecular Orbitals of Water   ban... at gmail.com
• [CP2K-user] Problems generating Molecular Orbitals of Water   Lukas C
• [CP2K-user] QMM energy conservation problem   Бранислав Миловановић
• [CP2K-user] QMMM energy conservation problem   Бранислав Миловановић
• [CP2K-user] SCF convergence issues   Marcella Iannuzzi
• [CP2K-user] SCF convergence issues   Женя Елизарова
• [CP2K-user] SCF convergence issues   Marcella Iannuzzi
• [CP2K-user] SCF convergence issues   Женя Елизарова
• [CP2K-user] Single point calculations and TS optimization using Dimer Method for QM/MM   Женя Елизарова
• [CP2K-user] Steered Molecular Dynamics   Marcella Iannuzzi
• [CP2K-user] Steered Molecular Dynamics   Dev Rana
• [CP2K-user] Steered Molecular Dynamics   Marcella Iannuzzi
• [CP2K-user] The bond and bend parameters of MM in CP2K   Junbo Lu
• [CP2K-user] The bond and bend parameters of MM in CP2K   Marcella Iannuzzi
• [CP2K-user] The bond and bend parameters of MM in CP2K   Junbo Lu
• [CP2K-user] The bond and bend parameters of MM in CP2K   Marcella Iannuzzi
• [CP2K-user] the specified OLD file cannot be opened.   Young In Jhon
• [CP2K-user] the specified OLD file cannot be opened.   Matt W
• [CP2K-user] Trying to understand the output from neb(band) module   W. Lai
• [CP2K-user] Trying to understand the output from neb(band) module   fa... at gmail.com
• [CP2K-user] Trying to understand the output from neb(band) module   W. Lai
• [CP2K-user] Trying to understand the output from neb(band) module   fa... at gmail.com
• [CP2K-user] Trying to understand the output from neb(band) module   W. Lai
• [CP2K-user] Tutorial PDOS WO3   Bram Van der Linden
• [CP2K-user] Understanding the QM box size in qmmm   Daniel Burns
• [CP2K-user] Understanding the QM box size in qmmm   Marcella Iannuzzi
• [CP2K-user] unknown subsection NONPERIODIC_SYS of section RESP   Matt W
• [CP2K-user] unknown subsection NONPERIODIC_SYS of section RESP   Abhijit Gogoi
• [CP2K-user] unknown subsection RESTART of section PRINT   vasanth kumar
• [CP2K-user] unknown subsection RESTART of section PRINT   vasanth kumar
• [CP2K-user] Using BEEF-vdW functionals   Story Temen
• [CP2K-user] wb97x-d or wb97x-v in cp2k   jt... at gmail.com

Last message date: Mon Nov 30 23:57:39 UTC 2020
Archived on: Thu Mar 3 11:47:46 UTC 2022

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