July 2022 Archives by thread

• Messages sorted by: [ subject ] [ author ] [ date ]
• More info on this list...

Starting: Fri Jul 1 03:48:42 UTC 2022
Ending: Sun Jul 31 07:26:37 UTC 2022
Messages: 175

• [CP2K-user] [CP2K:17258] difficult to achieve SCF convergence   Geng Sun
• [CP2K-user] [CP2K:17260] Re: SGCPMD initial equilibration   Marcella Iannuzzi
  • [CP2K-user] [CP2K:17268] Re: SGCPMD initial equilibration   Dongmin Park
• [CP2K-user] [CP2K:17260] compiling error   Geng Sun
• [CP2K-user] [CP2K:17262] Unknown keyword in VORONOI section   Florian Pabst
  • [CP2K-user] [CP2K:17264] Unknown keyword in VORONOI section   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17263] Some error in the POTENTIAL_UZH file.   Linfeng Gan
  • [CP2K-user] [CP2K:17265] Some error in the POTENTIAL_UZH file.   Jürg Hutter
• [CP2K-user] [CP2K:17264] query regarding pdos plot of graphene   Anjali ganai
• [CP2K-user] [CP2K:17267] problems with harmonic frequency calculations   Alexandra Tsybizova
  • [CP2K-user] [CP2K:17268] problems with harmonic frequency calculations   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17270] Nvidia RTX 3070   Pedro R. Figueiredo
• [CP2K-user] [CP2K:17271] In ability to get the correct band structure of graphene   Anjali ganai
  • [CP2K-user] [CP2K:17271] In ability to get the correct band structure of graphene   Anjali ganai
    • [CP2K-user] [CP2K:17273] In ability to get the correct band structure of graphene   Matt Watkins
      • [CP2K-user] [CP2K:17287] In ability to get the correct band structure of graphene   Anjali ganai
      • [CP2K-user] [CP2K:17361] In ability to get the correct band structure of graphene   Anjali ganai
• [CP2K-user] [CP2K:17274] Geometry optimization in LAPW+lo?   Dialogicus
  • [CP2K-user] [CP2K:17275] Re: Geometry optimization in LAPW+lo?   Anton Kozhevnikov
    • [CP2K-user] [CP2K:17277] Re: Geometry optimization in LAPW+lo?   Dialogicus
    • [CP2K-user] [CP2K:17277] Re: Geometry optimization in LAPW+lo?   Dialogicus
      • [CP2K-user] [CP2K:17277] Geometry optimization in LAPW+lo?   Thomas Kühne
• [CP2K-user] [CP2K:17276] CELL_OPT won't advance past 1st optimization step   Ray Schireman
  • [CP2K-user] [CP2K:17278] CELL_OPT won't advance past 1st optimization step   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:17291] CELL_OPT won't advance past 1st optimization step   Ray Schireman
• [CP2K-user] [CP2K:17280] WARNING in particle_methods.F:684 :: The distance between the atoms *** *** 10 and 405 is only 0.496 angstrom and thus smaller than the threshold *** *** of 0.500 angstrom   Jessie wang
  • [CP2K-user] [CP2K:17281] Re: WARNING in particle_methods.F:684 :: The distance between the atoms *** *** 10 and 405 is only 0.496 angstrom and thus smaller than the threshold *** *** of 0.500 angstrom   Marcella Iannuzzi
    • [CP2K-user] [CP2K:17284] Re: WARNING in particle_methods.F:684 :: The distance between the atoms *** *** 10 and 405 is only 0.496 angstrom and thus smaller than the threshold *** *** of 0.500 angstrom   Jessie wang
      • [CP2K-user] [CP2K:17287] Re: WARNING in particle_methods.F:684 :: The distance between the atoms *** *** 10 and 405 is only 0.496 angstrom and thus smaller than the threshold *** *** of 0.500 angstrom   Marcella Iannuzzi
  • [CP2K-user] [CP2K:17281] WARNING in particle_methods.F:684 :: The distance between the atoms *** *** 10 and 405 is only 0.496 angstrom and thus smaller than the threshold *** *** of 0.500 angstrom   Anna Hehn
    • [CP2K-user] [CP2K:17282] WARNING in particle_methods.F:684 :: The distance between the atoms *** *** 10 and 405 is only 0.496 angstrom and thus smaller than the threshold *** *** of 0.500 angstrom   Anna Hehn
    • [CP2K-user] [CP2K:17285] WARNING in particle_methods.F:684 :: The distance between the atoms *** *** 10 and 405 is only 0.496 angstrom and thus smaller than the threshold *** *** of 0.500 angstrom   Jessie wang
      • [CP2K-user] [CP2K:17286] WARNING in particle_methods.F:684 :: The distance between the atoms *** *** 10 and 405 is only 0.496 angstrom and thus smaller than the threshold *** *** of 0.500 angstrom   Jessie wang
• [CP2K-user] [CP2K:17289] Spin polarized KS with Relax_multiplicity does not converge   Laura Scalfi
  • [CP2K-user] [CP2K:17290] Re: Spin polarized KS with Relax_multiplicity does not converge   Marcella Iannuzzi
    • [CP2K-user] [CP2K:17323] Re: Spin polarized KS with Relax_multiplicity does not converge   'Maximilian Becker' via cp2k
      • [CP2K-user] [CP2K:17327] Re: Spin polarized KS with Relax_multiplicity does not converge   Marcella Iannuzzi
• [CP2K-user] [CP2K:17292] Error while generating morbital cubes   Anjali ganai
• [CP2K-user] [CP2K:17293] Query regarding an NEB calculation   Anjali ganai
  • [CP2K-user] [CP2K:17294] Re: Query regarding an NEB calculation   Marcella Iannuzzi
    • [CP2K-user] [CP2K:17294] Re: Query regarding an NEB calculation   Anjali ganai
• [CP2K-user] [CP2K:17296] CP2K version 2022.1 released   Ole Schütt
  • [CP2K-user] [CP2K:17296] CP2K version 2022.1 released   Victor Volkov
    • [CP2K-user] [CP2K:17298] CP2K version 2022.1 released   Ole Schütt
• [CP2K-user] [CP2K:17299] Negative vibrational frequency   rajanikanta rana
  • [CP2K-user] [CP2K:17299] Negative vibrational frequency   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17301] Consultations of the def2 based MOLOPT basis sets   Tianhua Wang
  • [CP2K-user] [CP2K:17304] Re: Consultations of the def2 based MOLOPT basis sets   Marcella Iannuzzi
    • [CP2K-user] [CP2K:17305] Re: Consultations of the def2 based MOLOPT basis sets   Tianhua Wang
• [CP2K-user] [CP2K:17301] Wannier localisation in external electric field   Rajorshi Chattopadhyay
  • [CP2K-user] [CP2K:17302] Wannier localisation in external electric field   Giuseppe Cassone
• [CP2K-user] [CP2K:17306] Metadynamics in CP2K   Meili Liu
  • [CP2K-user] [CP2K:17315] Re: Metadynamics in CP2K   Marcella Iannuzzi
    • [CP2K-user] [CP2K:17316] Re: Metadynamics in CP2K   Meili Liu
      • [CP2K-user] [CP2K:17317] Re: Metadynamics in CP2K   Marcella Iannuzzi
      • [CP2K-user] [CP2K:17318] Re: Metadynamics in CP2K   Meili Liu
• [CP2K-user] [CP2K:17307] problems during Cell_Opt   alberto
• [CP2K-user] [CP2K:17308] Hard time on Pt 111 slab   Ednilsom Orestes
  • [CP2K-user] [CP2K:17308] Hard time on Pt 111 slab   Lucas Lodeiro
    • [CP2K-user] [CP2K:17310] Hard time on Pt 111 slab   Ednilsom Orestes
• [CP2K-user] [CP2K:17311] Re: problems during Cell_Opt   Marcella Iannuzzi
• [CP2K-user] [CP2K:17312] MOF cell optimization   Lei Chen
  • [CP2K-user] [CP2K:17313] Re: MOF cell optimization   Lei Chen
    • [CP2K-user] [CP2K:17313] Re: MOF cell optimization   Quentin Pessemesse
• [CP2K-user] [CP2K:17318] WALL for Metadynamics in CP2K   Meili Liu
  • [CP2K-user] [CP2K:17318] WALL for Metadynamics in CP2K   Quentin Pessemesse
    • [CP2K-user] [CP2K:17320] WALL for Metadynamics in CP2K   Meili Liu
• [CP2K-user] [CP2K:17321] Post doc / research software engineer position   Matt Watkins
  • [CP2K-user] [CP2K:17322] Re: Post doc / research software engineer position   Matt Watkins
• [CP2K-user] [CP2K:17324] Issues with stress tensor calculations.   Dina Kussainova
  • [CP2K-user] [CP2K:17327] Issues with stress tensor calculations.   Jürg Hutter
• [CP2K-user] [CP2K:17325] energy unit   QuantumCom
  • [CP2K-user] [CP2K:17325] Energy Unit   QuantumCom
  • [CP2K-user] [CP2K:17325] Energy Unit   QuantumCom
    • [CP2K-user] [CP2K:17325] Energy Unit   Lucas Lodeiro
• [CP2K-user] [CP2K:17329] N_HISTORY_VEC value   Linfeng Gan
• [CP2K-user] [CP2K:17330] Operating system error: Cannot allocate memory Allocation would exceed memory limit   Jessie wang
  • [CP2K-user] [CP2K:17331] Re: Operating system error: Cannot allocate memory Allocation would exceed memory limit   Jessie wang
    • [CP2K-user] [CP2K:17332] Re: Operating system error: Cannot allocate memory Allocation would exceed memory limit   Matt Watkins
      • [CP2K-user] [CP2K:17334] Re: Operating system error: Cannot allocate memory Allocation would exceed memory limit   Jessie wang
      • [CP2K-user] [CP2K:17337] Re: Operating system error: Cannot allocate memory Allocation would exceed memory limit   Matt Watkins
• [CP2K-user] [CP2K:17333] [QMMM method] A carbon chain overlapping in the process of geometry optimization.   mto
• [CP2K-user] [CP2K:17335] Geometry doesn't converge   Antun Habajec
  • [CP2K-user] [CP2K:17336] Re: Geometry doesn't converge   Marcella Iannuzzi
• [CP2K-user] [CP2K:17338] printing STRESS_TENSOR   oandr... at gmail.com
  • [CP2K-user] [CP2K:17341] printing STRESS_TENSOR   Anna Hehn
    • [CP2K-user] [CP2K:17344] printing STRESS_TENSOR   oandr... at gmail.com
      • [CP2K-user] [CP2K:17344] printing STRESS_TENSOR   Anna Hehn
      • [CP2K-user] [CP2K:17373] printing STRESS_TENSOR   oandr... at gmail.com
• [CP2K-user] [CP2K:17339] errors during make step of installation of cp2k2022.1   tao weo
  • [CP2K-user] [CP2K:17340] Re: errors during make step of installation of cp2k2022.1   Mingle Hu
  • [CP2K-user] [CP2K:17340] Re: errors during make step of installation of cp2k2022.1   Mingle Hu
    • [CP2K-user] [CP2K:17341] Re: errors during make step of installation of cp2k2022.1   tao weo
• [CP2K-user] [CP2K:17343] is the Coulomb interaction removed from the real space part of pseudopotential?   Andy
  • [CP2K-user] [CP2K:17345] is the Coulomb interaction removed from the real space part of pseudopotential?   Jürg Hutter
• [CP2K-user] [CP2K:17347] Dynamics with frozen translational and rotational DoFs   Mostafa Abedi
• [CP2K-user] [CP2K:17348] Geometry Optimization with Brent's Algorithm: CP2K and VASP   Nicholas Winner
  • [CP2K-user] [CP2K:17350] Geometry Optimization with Brent's Algorithm: CP2K and VASP   Filipe Menezes
  • [CP2K-user] [CP2K:17353] Geometry Optimization with Brent's Algorithm: CP2K and VASP   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:17365] Geometry Optimization with Brent's Algorithm: CP2K and VASP   Nicholas Winner
      • [CP2K-user] [CP2K:17374] Geometry Optimization with Brent's Algorithm: CP2K and VASP   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:17424] Geometry Optimization with Brent's Algorithm: CP2K and VASP   Nicholas Winner
• [CP2K-user] [CP2K:17349] Wannier center, xyz file contains same frame twice.   Md Masrul Huda
• [CP2K-user] [CP2K:17350] Stuck on "SCF WAVEFUNCTION OPTIMIZATION"   Mrinmoy Mandal
  • [CP2K-user] [CP2K:17352] Stuck on "SCF WAVEFUNCTION OPTIMIZATION"   Jürg Hutter
• [CP2K-user] [CP2K:17351] which subroutine calculates the nonlocal pseudopotential?   Andy
  • [CP2K-user] [CP2K:17351] which subroutine calculates the nonlocal pseudopotential?   Jürg Hutter
• [CP2K-user] [CP2K:17355] CPASSERT in CURRENT calculation for NMR   Ronald Cohen
  • [CP2K-user] [CP2K:17356] Re: CPASSERT in CURRENT calculation for NMR   Marcella Iannuzzi
    • [CP2K-user] [CP2K:17357] Re: CPASSERT in CURRENT calculation for NMR   Ronald Cohen
      • [CP2K-user] [CP2K:17366] Re: CPASSERT in CURRENT calculation for NMR   Ronald Cohen
      • [CP2K-user] [CP2K:17376] Re: CPASSERT in CURRENT calculation for NMR   Ronald Cohen
• [CP2K-user] [CP2K:17358] CO2 adsorption on Ni111   Ednilsom Orestes
  • [CP2K-user] [CP2K:17362] Re: CO2 adsorption on Ni111   Marcella Iannuzzi
• [CP2K-user] [CP2K:17359] Ewald parameters   Andy
  • [CP2K-user] [CP2K:17359] Ewald parameters   Alberto Girlando
    • [CP2K-user] [CP2K:17363] Ewald parameters   Andy
    • [CP2K-user] [CP2K:17363] Ewald parameters   Andy
  • [CP2K-user] [CP2K:17368] Ewald parameters   Jürg Hutter
• [CP2K-user] [CP2K:17364] Spin-Density could not be print out by CP2K 2022.1 (Develop Version)   CY Zhung
  • [CP2K-user] [CP2K:17388] Re: Spin-Density could not be print out by CP2K 2022.1 (Develop Version)   Marcella Iannuzzi
• [CP2K-user] [CP2K:17366] Implicit solvent simulation   Lucas Lodeiro
  • [CP2K-user] [CP2K:17371] Implicit solvent simulation   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:17373] Implicit solvent simulation   Anton Lytvynenko
      • [CP2K-user] [CP2K:17393] Implicit solvent simulation   Lucas Lodeiro
      • [CP2K-user] [CP2K:17399] Implicit solvent simulation   Anton Lytvynenko
• [CP2K-user] [CP2K:17368] free energy calculation for metadynamics with external potential   alh chin
  • [CP2K-user] [CP2K:17387] Re: free energy calculation for metadynamics with external potential   Marcella Iannuzzi
    • [CP2K-user] [CP2K:17393] Re: free energy calculation for metadynamics with external potential   alh chin
• [CP2K-user] [CP2K:17370] how to choose cell size when doing CP2K calculaton?   alh chin
• [CP2K-user] [CP2K:17371] Cell_Opt: too large crystal lattice parameters   alberto
• [CP2K-user] [CP2K:17377] SCF cycle energy going crazy in QM/MM cal with hybrids   Mrinmoy Mandal
• [CP2K-user] [CP2K:17378] Single Processor vs Multiple processor   Mrinmoy Mandal
• [CP2K-user] [CP2K:17379] Need help to increase compute speed   Dev Rana
  • [CP2K-user] [CP2K:17380] Need help to increase compute speed   Lucas Lodeiro
  • [CP2K-user] [CP2K:17379] Need help to increase compute speed   Nicholas Winner
  • [CP2K-user] [CP2K:17382] Re: Need help to increase compute speed   Xavier Bidault
• [CP2K-user] [CP2K:17382] single processor vs multi processor problem !   Mrinmoy Mandal
  • [CP2K-user] [CP2K:17384] single processor vs multi processor problem !   Jürg Hutter
• [CP2K-user] [CP2K:17383] Basis sets and potentials for Actinides   Niharendu Choudhury
  • [CP2K-user] [CP2K:17383] Basis sets and potentials for Actinides   Jürg Hutter
    • [CP2K-user] [CP2K:17394] Basis sets and potentials for Actinides   Niharendu Choudhury
      • [CP2K-user] [CP2K:17396] Basis sets and potentials for Actinides   Jürg Hutter
• [CP2K-user] [CP2K:17385] Question about use of REFTRAJ   Rajorshi Chattopadhyay
  • [CP2K-user] [CP2K:17397] Question about use of REFTRAJ   Jürg Hutter
• [CP2K-user] [CP2K:17389] NMR fails for ice   Ronald Cohen
• [CP2K-user] [CP2K:17390] REFTRAJ for LINRES   Ronald Cohen
  • [CP2K-user] [CP2K:17399] Re: REFTRAJ for LINRES   Marcella Iannuzzi
    • [CP2K-user] [CP2K:17400] Re: REFTRAJ for LINRES   Ronald Cohen
    • [CP2K-user] [CP2K:17402] Re: REFTRAJ for LINRES   Ronald Cohen
    • [CP2K-user] [CP2K:17403] Kpoints for LINRES   Ronald Cohen
• [CP2K-user] [CP2K:17391] print the density_matrix only at the final step   Andy
  • [CP2K-user] [CP2K:17395] print the density_matrix only at the final step   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17392] BLYP functional for Pt   Aki Tan
  • [CP2K-user] [CP2K:17406] BLYP functional for Pt   Lucas Lodeiro
    • [CP2K-user] [CP2K:17413] BLYP functional for Pt   Jürg Hutter
      • [CP2K-user] [CP2K:17420] BLYP functional for Pt   Aki Tan
• [CP2K-user] [CP2K:17402] MD simulation cost lots of memory   Hưng Nguyễn
• [CP2K-user] [CP2K:17405] How to add MOS independently for spin up and spin down   ma455... at gmail.com
• [CP2K-user] [CP2K:17406] Same script run on 2 machines - one results in zero spin density , other does not   James Moller
• [CP2K-user] [CP2K:17407] Restart calculation with charged box   Rajorshi Chattopadhyay
  • [CP2K-user] [CP2K:17410] Restart calculation with charged box   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:17412] Restart calculation with charged box   Rajorshi Chattopadhyay
      • [CP2K-user] [CP2K:17415] Restart calculation with charged box   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17409] CI-NEB out of memory   Hasan Al-Mahayni
  • [CP2K-user] [CP2K:17411] CI-NEB out of memory   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:17414] CI-NEB out of memory   Hasan Al-Mahayni
      • [CP2K-user] [CP2K:17416] CI-NEB out of memory   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:17417] CI-NEB out of memory   Hasan Al-Mahayni
      • [CP2K-user] [CP2K:17418] CI-NEB out of memory   Hasan Al-Mahayni
• [CP2K-user] [CP2K:17409] How to perform Gibbs FREE_ENERGY calculations?   kannan ss
• [CP2K-user] [CP2K:17421] QMMM optimization convergence   Sayyed Jalil Mahdizadeh
• [CP2K-user] [CP2K:17422] Molecular Dynamics using CP2K   Niharika Keot
  • [CP2K-user] [CP2K:17422] Molecular Dynamics using CP2K   Himangshu Pratim Bhattacharyya
• [CP2K-user] [CP2K:17425] In LOCALIZE in DFT, when I set output TOTAL_DIPOLE, but this dipole moment is not output when calculation is over.   zhuang zhao

Last message date: Sun Jul 31 07:26:37 UTC 2022
Archived on: Sun Jul 31 18:16:07 UTC 2022

• Messages sorted by: [ subject ] [ author ] [ date ]
• More info on this list...