June 2024 Archives by date

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Starting: Sun Jun 2 17:19:37 UTC 2024
Ending: Sun Jun 30 11:17:30 UTC 2024
Messages: 127

• [CP2K-user] [CP2K:20267] Unit Cell Integral Current Vector.   Luca
• [CP2K-user] [CP2K:20269] Printing of displacements in CP2K output and .mol file   Michael Fischer
• [CP2K-user] [CP2K:20269] CP2K combined with Newton-X runs non-adiabatic dynamics   Zhou Panwang
• [CP2K-user] [CP2K:20270] Center of mass drinfting even using COMVEL_TOL 0   pablo_francisco IBANEZ IBANEZ
• [CP2K-user] [CP2K:20270] Drift even using COMVEL_TOL 0   pablo_francisco IBANEZ IBANEZ
• [CP2K-user] [CP2K:20273] Finding GPU Ver   Lenard Carroll
• [CP2K-user] [CP2K:20274] Re: Finding GPU Ver   Frederick Stein
• [CP2K-user] [CP2K:20274] How to find lattice constant (Si/GaAs/any material) at finite temperature using CPMD   Md. Jahid Hasan Sagor
• [CP2K-user] [CP2K:20276] WARNING in dbcsr_operations.F:269 :: You should not add existing   Luca
• [CP2K-user] [CP2K:20277] Write the initial guess of the KS matrix to file   Paolo Pegolo
• [CP2K-user] [CP2K:20278] Re: Unit Cell Integral Current Vector.   Luca
• [CP2K-user] [CP2K:20278] Write the initial guess of the KS matrix to file   Jürg Hutter
• [CP2K-user] [CP2K:20280] Write the initial guess of the KS matrix to file   Paolo
• [CP2K-user] [CP2K:20280] Running cp2k on GPU   'Hemanth Haridas' via cp2k
• [CP2K-user] [CP2K:20282] Re: Running cp2k on GPU   Johann Pototschnig
• [CP2K-user] [CP2K:20282] Re: Running cp2k on GPU   'Hemanth Haridas' via cp2k
• [CP2K-user] [CP2K:20284] Re: Running cp2k on GPU   Johann Pototschnig
• [CP2K-user] [CP2K:20285] Re: Running cp2k on GPU   Johann Pototschnig
• [CP2K-user] [CP2K:20286] The CP2K installation by Docker   廉永健（lianyongjian）
• [CP2K-user] [CP2K:20286] installation problem   Ooloba Whenu
• [CP2K-user] [CP2K:20288] Re: cp2k and Bader analysis   André Borrfors
• [CP2K-user] [CP2K:20289] Re: Running cp2k on GPU   'Hemanth Haridas' via cp2k
• [CP2K-user] [CP2K:20290] Re: Dipole error with liquid metal system: "Berry phase moments for non uniform MOs' occupation numbers not implemented"   Michela Benazzi
• [CP2K-user] [CP2K:20291] Re: Dipole error with liquid metal system: "Berry phase moments for non uniform MOs' occupation numbers not implemented"   Michela Benazzi
• [CP2K-user] [CP2K:20291] Adding a temperature gradient to the system   Wenhua Li
• [CP2K-user] [CP2K:20293] Re: Running cp2k on GPU   Johann Pototschnig
• [CP2K-user] [CP2K:20294] Errors in Compiling CP2K 9.1   Lenard Carroll
• [CP2K-user] [CP2K:20295] Re: Errors in Compiling CP2K 9.1   Lenard Carroll
• [CP2K-user] [CP2K:20296] Re: Errors in Compiling CP2K 9.1   Frederick Stein
• [CP2K-user] [CP2K:20297] Re: Errors in Compiling CP2K 9.1   Lenard Carroll
• [CP2K-user] [CP2K:20298] Re: Errors in Compiling CP2K 9.1   Frederick Stein
• [CP2K-user] [CP2K:20299] Re: Errors in Compiling CP2K 9.1   Lenard Carroll
• [CP2K-user] [CP2K:20300] Re: Errors in Compiling CP2K 9.1   Frederick Stein
• [CP2K-user] [CP2K:20301] Re: Errors in Compiling CP2K 9.1   Frederick Stein
• [CP2K-user] [CP2K:20301] Re: Errors in Compiling CP2K 9.1   Krack Matthias
• [CP2K-user] [CP2K:20303] Re: Running cp2k on GPU   'Hemanth Haridas' via cp2k
• [CP2K-user] [CP2K:20304] Re: Errors in Compiling CP2K 9.1   Lenard Carroll
• [CP2K-user] [CP2K:20305] Re: Errors in Compiling CP2K 9.1   Frederick Stein
• [CP2K-user] [CP2K:20306] Re: Errors in Compiling CP2K 9.1   Lenard Carroll
• [CP2K-user] [CP2K:20307] CP2K NPT_f trajectory   Alex Lyu
• [CP2K-user] [CP2K:20308] Re: Running cp2k on GPU   Johann Pototschnig
• [CP2K-user] [CP2K:20309] Re: Running cp2k on GPU   'Hemanth Haridas' via cp2k
• [CP2K-user] [CP2K:20310] ADMM and stress tensor   Arthur France-Lanord
• [CP2K-user] [CP2K:20310] Re: Running cp2k on GPU   Nikhil Maroli
• [CP2K-user] [CP2K:20312] compiling cp2k with libgrid   Ivan Bosch
• [CP2K-user] [CP2K:20312] Re: ADMM and stress tensor   Frederick Stein
• [CP2K-user] [CP2K:20313] CP2K compiler support [Intel OneAPI]   Ji Woong Yu
• [CP2K-user] [CP2K:20314] CP2K compiler support [Intel OneAPI]   Krack Matthias
• [CP2K-user] [CP2K:20316] Re: ADMM and stress tensor   Arthur France-Lanord
• [CP2K-user] [CP2K:20317] Re: ADMM and stress tensor   Frederick Stein
• [CP2K-user] [CP2K:20317] CP2K xTB module bug report   王子懿
• [CP2K-user] [CP2K:20319] Issues with SOC calculation using wB97XD   Raphaël Rullan
• [CP2K-user] [CP2K:20319] CP2K xTB module bug report   Jürg Hutter
• [CP2K-user] [CP2K:20321] Re: ADMM and stress tensor   Arthur France-Lanord
• [CP2K-user] [CP2K:20322] Re: Errors in Compiling CP2K 9.1   Lenard Carroll
• [CP2K-user] [CP2K:20322] Interpret TD-DFT excitation analysis   Cindy Pham
• [CP2K-user] [CP2K:20323] Binary WFN file format.   Sumanti Patra
• [CP2K-user] [CP2K:20323] Binary WFN file format   Sumanti Patra
• [CP2K-user] [CP2K:20325] Binary WFN file format   Krack Matthias
• [CP2K-user] [CP2K:20326] WARNING in constraint.F:773 :: Shake NOT converged in 1000   zg z
• [CP2K-user] [CP2K:20328] Binary WFN file format   Sumanti Patra
• [CP2K-user] [CP2K:20328] Binary WFN file format   Krack Matthias
• [CP2K-user] [CP2K:20330] Dipole Calculation Randomly Freezing   Sam Varner
• [CP2K-user] [CP2K:20329] Dipole Calculation Freezing   Sam Varner
• [CP2K-user] [CP2K:20331] ADMM Method to Speed Up MD Simulation with B3LYP functional   Lim Jia Yang
• [CP2K-user] [CP2K:20333] Re: ADMM Method to Speed Up MD Simulation with B3LYP functional   Frederick Stein
• [CP2K-user] [CP2K:20333] Frames Convergent in MD but Not in Separate SCF Calculations   Qiming Xie
• [CP2K-user] [CP2K:20335] Re: Frames Convergent in MD but Not in Separate SCF Calculations   Marcella Iannuzzi
• [CP2K-user] [CP2K:20335] Re: Frames Convergent in MD but Not in Separate SCF Calculations   Qiming Xie
• [CP2K-user] [CP2K:20337] Calculation of electrostatic potential distribution of MOF using cp2k   z gao
• [CP2K-user] [CP2K:20337] Conversion output file.xyz to cif file with periodic conditions   贾建峰
• [CP2K-user] [CP2K:20339] Potential wall using PLUMED   pablo_francisco IBANEZ IBANEZ
• [CP2K-user] [CP2K:20339] ADMM Method to Speed Up MD Simulation with B3LYP functional   Jürg Hutter
• [CP2K-user] [CP2K:20341] Re: Potential wall using PLUMED   Marcella Iannuzzi
• [CP2K-user] [CP2K:20342] Re: Potential wall using PLUMED   pablo_francisco IBANEZ IBANEZ
• [CP2K-user] [CP2K:20343] Build failure of CP2K v2024.1 with GCC 10.2 due to unexpected inability to handle default initialization of derived types with allocatable components   Arno
• [CP2K-user] [CP2K:20344] Re: Build failure of CP2K v2024.1 with GCC 10.2 due to unexpected inability to handle default initialization of derived types with allocatable components   Frederick Stein
• [CP2K-user] [CP2K:20344] HOMO-LUMO gap vs band gap from PDOS   Arup Sarkar
• [CP2K-user] [CP2K:20344] D3_EXCLUDE_KIND notation   Sam Varner
• [CP2K-user] [CP2K:20346] Re: D3_EXCLUDE_KIND notation   Marcella Iannuzzi
• [CP2K-user] [CP2K:20347] Lower LUMO energy than occupied molecular orbitals in OT calculations   mshakiba.k... at gmail.com
• [CP2K-user] [CP2K:20347] fes-1   贾建峰
• [CP2K-user] [CP2K:20348] Why the free energy profiles are different at different simulation time   贾建峰
• [CP2K-user] [CP2K:20350] Re: Lower LUMO energy than occupied molecular orbitals in OT calculations   Marcella Iannuzzi
• [CP2K-user] [CP2K:20351] Re: Lower LUMO energy than occupied molecular orbitals in OT calculations   mshakiba.k... at gmail.com
• [CP2K-user] [CP2K:20351] FFTW "Wisdom" error   Santiago Movilla
• [CP2K-user] [CP2K:20353] FFTW Wisdom File Error   Santiago Movilla
• [CP2K-user] [CP2K:20353] Help with Description header for RMSD COLVAR missing!!   Edwin Helbert Aponte Angarita
• [CP2K-user] [CP2K:20355] Re: D3_EXCLUDE_KIND notation   Sam Varner
• [CP2K-user] [CP2K:20356] Re: D3_EXCLUDE_KIND notation   Marcella Iannuzzi
• [CP2K-user] [CP2K:20357] Re: Help with Description header for RMSD COLVAR missing!!   Marcella Iannuzzi
• [CP2K-user] [CP2K:20358] Re: FFTW Wisdom File Error   Frederick Stein
• [CP2K-user] [CP2K:20359] Re: FFTW Wisdom File Error   Frederick Stein
• [CP2K-user] [CP2K:20360] Re: FFTW Wisdom File Error   Santiago Movilla
• [CP2K-user] [CP2K:20361] Re: FFTW Wisdom File Error   Frederick Stein
• [CP2K-user] [CP2K:20362] Re: FFTW Wisdom File Error   Santiago Movilla
• [CP2K-user] [CP2K:20363] Re: FFTW Wisdom File Error   Frederick Stein
• [CP2K-user] [CP2K:20364] Possible Issue with Arch Files   Rashid Riboul
• [CP2K-user] [CP2K:20364] Possible Issue with Arch Files   Krack Matthias
• [CP2K-user] [CP2K:20366] Re: FFTW Wisdom File Error   Santiago Movilla
• [CP2K-user] [CP2K:20367] Re: FFTW Wisdom File Error   Frederick Stein
• [CP2K-user] [CP2K:20368] Re: FFTW Wisdom File Error   Santiago Movilla
• [CP2K-user] [CP2K:20369] Re: FFTW Wisdom File Error   Frederick Stein
• [CP2K-user] [CP2K:20370] Re: FFTW Wisdom File Error   Santiago Movilla
• [CP2K-user] [CP2K:20371] Re: FFTW Wisdom File Error   Frederick Stein
• [CP2K-user] [CP2K:20372] Re: D3_EXCLUDE_KIND notation   Sam Varner
• [CP2K-user] [CP2K:20373] Problems of setting collective variables in constrained AIMD simulation   Bai Li
• [CP2K-user] [CP2K:20374] Re: unable to analyse the metadynamics output file of the cp2k   'Karl Irikura' via cp2k
• [CP2K-user] [CP2K:20375] Possible Issue with Arch Files   Rashid Riboul
• [CP2K-user] [CP2K:20375] Possible Issue with Arch Files   Krack Matthias
• [CP2K-user] [CP2K:20377] Possible Issue with Arch Files   Rashid Riboul
• [CP2K-user] [CP2K:20377] metadynamics free energy does not converge.   Dong-Hui Xu
• [CP2K-user] [CP2K:20378] Possible Issue with Arch Files   Krack Matthias
• [CP2K-user] [CP2K:20380] Compiling CP2K with GPU support doesn't utilize GPU   Ray Schireman
• [CP2K-user] [CP2K:20381] Re: Compiling CP2K with GPU support doesn't utilize GPU   Ray Schireman
• [CP2K-user] [CP2K:20381] CP2K compiler support [Intel OneAPI]   Ji Woong Yu
• [CP2K-user] [CP2K:20383] Can you combine QMMM with a constraint?   Steven Turner
• [CP2K-user] [CP2K:20383] Re: Build failure of CP2K v2024.1 with GCC 10.2 due to unexpected inability to handle default initialization of derived types with allocatable components   Arno
• [CP2K-user] [CP2K:20385] Re: Can you combine QMMM with a constraint?   Marcella Iannuzzi
• [CP2K-user] [CP2K:20386] MD with bulk liquid Al + CO2 (CPASSERT failed)   Michela Benazzi
• [CP2K-user] [CP2K:20387] About the external potential   Lakshmi Anil
• [CP2K-user] [CP2K:20388] Re: About the external potential   Marcella Iannuzzi
• [CP2K-user] [CP2K:20388] Re: About the external potential   Lakshmi Anil
• [CP2K-user] [CP2K:20389] Different ways to run PBE50?   Mikhayla Clothier
• [CP2K-user] [CP2K:20391] Re: Different ways to run PBE50?   Frederick Stein
• [CP2K-user] [CP2K:20391] Re: Different ways to run PBE50?   Mikhayla Clothier
• [CP2K-user] [CP2K:20393] Reduction of ionic liquid anion on Na surface   sreehari B R

Last message date: Sun Jun 30 11:17:30 UTC 2024
Archived on: Sun Jun 30 11:17:37 UTC 2024

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