March 2019 Archives by thread

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Starting: Fri Mar 1 04:13:07 UTC 2019
Ending: Sun Mar 31 22:27:50 UTC 2019
Messages: 153

• [CP2K-user] Atomic Coordinates   ahadal... at gmail.com
• [CP2K-user] Atomic forces in a charged unit cell   Lucas Koziol
  • [CP2K-user] [CP2K:11352] Atomic forces in a charged unit cell   hut... at chem.uzh.ch
• [CP2K-user] CP2K compatibility with RHEL 7   Alfio Lazzaro
• [CP2K-user] [CP2K:11349] CPASSERT error during CI-NEB calculation   Krack Matthias (PSI)
  • [CP2K-user] [CP2K:11354] CPASSERT error during CI-NEB calculation   Luis Ruiz Pestana
• [CP2K-user] [CP2K:11337] help with density matrix of dbcsr_type_no_symmetry and hfx_energy calculation   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11348] general normconserving UPF in CP2K   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11336] LRIGPW basis set   Phillip Seeber
• [CP2K-user] Strange behavior in cp2k-5.1 installled with mpich-3.2   Raghav
• [CP2K-user] Install CP2K locally on cluster   Mohammad Shakiba
  • [CP2K-user] [CP2K:11360] Install CP2K locally on cluster   Tiziano Müller
    • [CP2K-user] [CP2K:11360] Install CP2K locally on cluster   Mohammad Shakiba
      • [CP2K-user] [CP2K:11363] Install CP2K locally on cluster   Tiziano Müller
      • [CP2K-user] [CP2K:11363] Install CP2K locally on cluster   Mohammad Shakiba
• [CP2K-user] [CP2K:11345] Generate the GTH pseudopotential by ATOM   ningz... at gmail.com
• [CP2K-user] AIMD for Ti,Zr,Hf,Nb,V,Ta,W,Mo HEAs   i.a.ba... at gmail.com
  • [CP2K-user] [CP2K:11364] AIMD for Ti,Zr,Hf,Nb,V,Ta,W,Mo HEAs   hut... at chem.uzh.ch
• [CP2K-user] Process for submitting changes to the CP2K source code   Fiona Reid
  • [CP2K-user] [CP2K:11366] Process for submitting changes to the CP2K source code   Tiziano Müller
    • [CP2K-user] [CP2K:11366] Process for submitting changes to the CP2K source code   Fiona Reid
      • [CP2K-user] [CP2K:11366] Process for submitting changes to the CP2K source code   Alfio Lazzaro
• [CP2K-user] Angular momentum not conserving during DFTB molecular dynamics.   ar26... at gmail.com
  • [CP2K-user] [CP2K:11368] Angular momentum not conserving during DFTB molecular dynamics.   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:11368] Angular momentum not conserving during DFTB molecular dynamics.   ar26... at gmail.com
• [CP2K-user] Crystal Structure Occupancy in CIF   snkhan
  • [CP2K-user] [CP2K:11372] Crystal Structure Occupancy in CIF   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:11374] Crystal Structure Occupancy in CIF   Salman Naeem
• [CP2K-user] hybrid functional revPBE0-D3 gets stuck with no errors outputted   lar... at lbl.gov
  • [CP2K-user] [CP2K:11374] hybrid functional revPBE0-D3 gets stuck with no errors outputted   hut... at chem.uzh.ch
  • [CP2K-user] hybrid functional revPBE0-D3 gets stuck with no errors outputted   Matt W
    • [CP2K-user] [CP2K:11379] Re: hybrid functional revPBE0-D3 gets stuck with no errors outputted   Luis Ruiz Pestana
• [CP2K-user] cp2k text in the output file repeating   Raghav
  • [CP2K-user] [CP2K:11380] cp2k text in the output file repeating   Tiziano Müller
• [CP2K-user] SCCS solvation energy of 0 for charged ions   Ivan Clayson
  • [CP2K-user] SCCS solvation energy of 0 for charged ions   Travis
• [CP2K-user] Vibrational temperature of an atom during MD simulation   Amin
  • [CP2K-user] Vibrational temperature of an atom during MD simulation   Vladimir Rybkin
    • [CP2K-user] Vibrational temperature of an atom during MD simulation   Amin
• [CP2K-user] CP2K NVT writes *.ener and *.xyz files, while NPT - not   i.a.ba... at gmail.com
  • [CP2K-user] CP2K NVT writes *.ener and *.xyz files, while NPT - not   Travis
    • [CP2K-user] CP2K NVT writes *.ener and *.xyz files, while NPT - not   i.a.ba... at gmail.com
• [CP2K-user] Convergence difference with different number of pocessors for an input   Mohammad Shakiba
  • [CP2K-user] [CP2K:11393] Convergence difference with different number of pocessors for an input   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:11393] Convergence difference with different number of pocessors for an input   Mohammad Shakiba
      • [CP2K-user] [CP2K:11393] Convergence difference with different number of pocessors for an input   Matthias Krack
      • [CP2K-user] [CP2K:11393] Convergence difference with different number of pocessors for an input   Mohammad Shakiba
      • [CP2K-user] [CP2K:11401] Convergence difference with different number of pocessors for an input   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:11401] Convergence difference with different number of pocessors for an input   Mohammad Shakiba
• [CP2K-user] [CP2K:11271] Re: About the Peintinger basis set   yghua... at gmail.com
  • [CP2K-user] [CP2K:11396] Re: About the Peintinger basis set   Tiziano Müller
    • [CP2K-user] [CP2K:11396] Re: About the Peintinger basis set   yghua... at gmail.com
• [CP2K-user] ERROR: Program received signal SIGABRT: Process abort signal   chaimaa Dahri
  • [CP2K-user] ERROR: Program received signal SIGABRT: Process abort signal   Matthias Krack
    • [CP2K-user] [CP2K:11400] Re: ERROR: Program received signal SIGABRT: Process abort signal   chaimaa Dahri
      • [CP2K-user] [CP2K:11408] Re: ERROR: Program received signal SIGABRT: Process abort signal   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:11409] Re: ERROR: Program received signal SIGABRT: Process abort signal   chaimaa Dahri
• [CP2K-user] error in Installing ScaLAPACK by using toolchain.sh   M. Memol
  • [CP2K-user] [CP2K:11403] error in Installing ScaLAPACK by using toolchain.sh   Tiziano Müller
    • [CP2K-user] [CP2K:11403] error in Installing ScaLAPACK by using toolchain.sh   Tiziano Müller
      • [CP2K-user] [CP2K:11403] error in Installing ScaLAPACK by using toolchain.sh   M. Memol
• [CP2K-user] Error in convergence for cp2k 6.1.0   Rajdeep Paul
  • [CP2K-user] [CP2K:11404] Error in convergence for cp2k 6.1.0   Tiziano Müller
• [CP2K-user] Basis Sets of Strontium   ahadal... at gmail.com
  • [CP2K-user] [CP2K:11412] Basis Sets of Strontium   Rizwan Nabi
    • [CP2K-user] [CP2K:11413] Basis Sets of Strontium   Ahad Ali Khan
      • [CP2K-user] [CP2K:11414] Basis Sets of Strontium   Rizwan Nabi
• [CP2K-user] Sirius installation error when install cp2k with cuda support   ghi... at gmail.com
  • [CP2K-user] Sirius installation error when install cp2k with cuda support   ghi... at gmail.com
• [CP2K-user] Absorption spectra for bulk metals   NGastaPooh
• [CP2K-user] Simulation of charged cell - Ion diffusion in amorphous matrix.   i.a.ba... at gmail.com
  • [CP2K-user] Simulation of charged cell - Ion diffusion in amorphous matrix.   Vladimir Rybkin
  • [CP2K-user] [CP2K:11419] Simulation of charged cell - Ion diffusion in amorphous matrix.   Krack Matthias (PSI)
• [CP2K-user] Spin-polarized Calculations (and Charge)   Brian Day
  • [CP2K-user] [CP2K:11422] Spin-polarized Calculations (and Charge)   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:11422] Spin-polarized Calculations (and Charge)   Brian Day
• [CP2K-user] How to cite CP2K in a paper   Yifei Liu
• [CP2K-user] Electron Dipole Approximation Calculation   Tianshu Jiang in Beijing
  • [CP2K-user] [CP2K:11426] Electron Dipole Approximation Calculation   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:11426] Electron Dipole Approximation Calculation   Tianshu Jiang in Beijing
      • [CP2K-user] [CP2K:11428] Electron Dipole Approximation Calculation   hut... at chem.uzh.ch
      • [CP2K-user] [CP2K:11428] Electron Dipole Approximation Calculation   Tianshu Jiang in Beijing
• [CP2K-user] Bulk Copper CELL_OPT oscillating   mdsimula... at gmail.com
  • [CP2K-user] Bulk Copper CELL_OPT oscillating   Matt W
• [CP2K-user] Semi-empirical HF-3c method   Martin Hutereau
  • [CP2K-user] [CP2K:11432] Semi-empirical HF-3c method   hut... at chem.uzh.ch
• [CP2K-user] CDFT   Andres Ortega
  • [CP2K-user] CDFT   Nico Holmberg
    • [CP2K-user] CDFT   andres.ort... at epfl.ch
• [CP2K-user] LIST method in SMEAR section   Xiaoming Wang
  • [CP2K-user] [CP2K:11434] LIST method in SMEAR section   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:11434] LIST method in SMEAR section   Xiaoming Wang
      • [CP2K-user] [CP2K:11446] LIST method in SMEAR section   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:11446] LIST method in SMEAR section   Xiaoming Wang
      • [CP2K-user] [CP2K:11446] LIST method in SMEAR section   Matt W
      • [CP2K-user] [CP2K:11446] LIST method in SMEAR section   Xiaoming Wang
      • [CP2K-user] [CP2K:11446] LIST method in SMEAR section   Matt W
      • [CP2K-user] [CP2K:11446] LIST method in SMEAR section   Xiaoming Wang
• [CP2K-user] Errors while running test with CP2K 6.1.0   Nam Tran
  • [CP2K-user] [CP2K:11435] Errors while running test with CP2K 6.1.0   Tiziano Müller
• [CP2K-user] How should I solve "CPASSERT failed" problem?   Tianshu Jiang in Beijing
  • [CP2K-user] [CP2K:11436] How should I solve "CPASSERT failed" problem?   Tiziano Müller
    • [CP2K-user] [CP2K:11436] How should I solve "CPASSERT failed" problem?   Tianshu Jiang in Beijing
• [CP2K-user] MD - Difference in STEPS and MAX_STEPS   mdsimula... at gmail.com
  • [CP2K-user] [CP2K:11444] MD - Difference in STEPS and MAX_STEPS   Krack Matthias (PSI)
• [CP2K-user] cp2k output not printing but the job is running   Raghav
  • [CP2K-user] cp2k output not printing but the job is running   Gerard pareras niell
• [CP2K-user] Error in using the BS section   jiaj... at gmail.com
  • [CP2K-user] Error in using the BS section   Marcella Iannuzzi
    • [CP2K-user] Error in using the BS section   jiaj... at gmail.com
      • [CP2K-user] Error in using the BS section   Marcella Iannuzzi
      • [CP2K-user] Error in using the BS section   jiaj... at gmail.com
      • [CP2K-user] Error in using the BS section   Marcella Iannuzzi
      • [CP2K-user] Error in using the BS section   jiaj... at gmail.com
• [CP2K-user] [CP2K:10917] Re: Initial guess of the density matrix   jiaj... at gmail.com
  • [CP2K-user] [CP2K:10917] Re: Initial guess of the density matrix   Martin Brehm
• [CP2K-user] Pseudopotential calculation (&ATOM RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION) for different elements using the same basis functions set.   bogdan.y... at o2online.de
  • [CP2K-user] [CP2K:11459] Pseudopotential calculation (&ATOM RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION) for different elements using the same basis functions set.   hut... at chem.uzh.ch
• [CP2K-user] Water-bilayer/Metal interface - Ab intio MD   Anna Anic
  • [CP2K-user] Water-bilayer/Metal interface - Ab intio MD   Marcella Iannuzzi
    • [CP2K-user] [CP2K:11464] Re: Water-bilayer/Metal interface - Ab intio MD   Anna Anic
      • [CP2K-user] [CP2K:11464] Re: Water-bilayer/Metal interface - Ab intio MD   Anna Anic
      • [CP2K-user] [CP2K:11464] Re: Water-bilayer/Metal interface - Ab intio MD   Travis
      • [CP2K-user] [CP2K:11464] Re: Water-bilayer/Metal interface - Ab intio MD   Marcella Iannuzzi
• [CP2K-user] Error when compiling CP2K 6.1 ver popt   Phuong Nguyen
  • [CP2K-user] [CP2K:11474] Error when compiling CP2K 6.1 ver popt   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:11474] Error when compiling CP2K 6.1 ver popt   Bich Phuong
• [CP2K-user] low spin ROKS   Xiaoming Wang
  • [CP2K-user] low spin ROKS   Xiaoming Wang
• [CP2K-user] SCF not convergence with DIAGONALIZATION   jiaj... at gmail.com
  • [CP2K-user] [CP2K:11478] SCF not convergence with DIAGONALIZATION   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:11478] SCF not convergence with DIAGONALIZATION   kannan ss
      • [CP2K-user] [CP2K:11478] SCF not convergence with DIAGONALIZATION   jiaj... at gmail.com
    • [CP2K-user] [CP2K:11478] SCF not convergence with DIAGONALIZATION   jiaj... at gmail.com
      • [CP2K-user] [CP2K:11478] SCF not convergence with DIAGONALIZATION   Travis
      • [CP2K-user] [CP2K:11478] SCF not convergence with DIAGONALIZATION   jiaj... at gmail.com
• [CP2K-user] single test fails for ssmp   Thomas Danckaert
• [CP2K-user] Need information   Akshay Malik
  • [CP2K-user] Need information   Matt W
• [CP2K-user] CP2K+PLUMED Questions: moving restraint for steered molecular dynamics calculations   Brandon Meza Gonzalez
• [CP2K-user] how to give the input for tip4p water model in cp2k   Akshay Malik
• [CP2K-user] errors during make step of installation of cp2k 6.1   Mandar Kulkarni
  • [CP2K-user] [CP2K:11492] errors during make step of installation of cp2k 6.1   Tiziano Müller
• [CP2K-user] B3LYP Calculation gets stuck with no apparent error   Gerard pareras niell
  • [CP2K-user] [CP2K:11494] B3LYP Calculation gets stuck with no apparent error   hut... at chem.uzh.ch
  • [CP2K-user] B3LYP Calculation gets stuck with no apparent error   Matt W
• [CP2K-user] Convergence problem in further steps of ab initio molecular dynamics   Mohammad Shakiba
  • [CP2K-user] Convergence problem in further steps of ab initio molecular dynamics   Matt W
    • [CP2K-user] Convergence problem in further steps of ab initio molecular dynamics   Mohammad Shakiba
• [CP2K-user] number of g-vectors for grid   Hans Pabst
• [CP2K-user] PBE0-D3 MD problem with HF module   Brandon Meza Gonzalez
• [CP2K-user] [CP2K:10343] transition dipole moment   Xiaoming Wang
• [CP2K-user] Convergence problem- MD calculation for metal surface   Amin

Last message date: Sun Mar 31 22:27:50 UTC 2019
Archived on: Thu Mar 3 11:47:42 UTC 2022

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