August 2024 Archives by date

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Starting: Thu Aug 1 04:50:42 UTC 2024
Ending: Sat Aug 31 18:18:46 UTC 2024
Messages: 126

• [CP2K-user] [CP2K:20525] Re: AIMD on Na surface   sreehari B R
• [CP2K-user] [CP2K:20525] Caculation of CsEuBr3 , get a negative HOMO-LUMO gap   Lei Qian
• [CP2K-user] [CP2K:20526] problem regarding REFTRAJ calculation   Chintu Das
• [CP2K-user] [CP2K:20525] Discrepancy in Dipole Moment Calculation   Hana Oliaei
• [CP2K-user] [CP2K:20526] creating a mixed van der Waals damping scheme   Andrey Poletayev
• [CP2K-user] [CP2K:20527] creating a mixed van der Waals damping scheme   Jürg Hutter
• [CP2K-user] [CP2K:20529] creating a mixed van der Waals damping scheme   Andrey Poletayev
• [CP2K-user] [CP2K:20530] creating a mixed van der Waals damping scheme   Andrey Poletayev
• [CP2K-user] [CP2K:20530] CPASSERT in topology while running metadynamic   Pierre Beaujean
• [CP2K-user] [CP2K:20532] Re: CPASSERT in topology while running metadynamic   Marcella Iannuzzi
• [CP2K-user] [CP2K:20533] Re: CPASSERT in topology while running metadynamic   Pierre Beaujean
• [CP2K-user] [CP2K:20534] Re: cp2k compiled without plumed cmake   Rangsiman Ketkaew
• [CP2K-user] [CP2K:20535] Re: cp2k compiled without plumed cmake   Augustin Bussy
• [CP2K-user] [CP2K:20536] Temperature is constant during Langevin MD   LY Zhang
• [CP2K-user] [CP2K:20536] Problem with conda   Matteo
• [CP2K-user] [CP2K:20537] Problem with conda   Jürg Hutter
• [CP2K-user] [CP2K:20538] QM/MM with Built-in Force Field   yongsheng li
• [CP2K-user] [CP2K:20540] DFT-D4 issues   mayank... at gmail.com
• [CP2K-user] [CP2K:20541] Re: barostat in cp2k   Michela Benazzi
• [CP2K-user] [CP2K:20542] Manual missing BAROSTAT references?   Michela Benazzi
• [CP2K-user] [CP2K:20543] Problem with conda   Matteo
• [CP2K-user] [CP2K:20544] Problem with conda   Matteo
• [CP2K-user] [CP2K:20544] AIMD Simulation of Incident EMIBF4 to Gold Surface   Nicholas Laws
• [CP2K-user] [CP2K:20545] AIMD Simulation of Incident EMIBF4 to Gold Surface   Krack Matthias
• [CP2K-user] [CP2K:20547] SETUP for AIMD   Matteo
• [CP2K-user] [CP2K:20548] Calculation with point charge   rajanikanta rana
• [CP2K-user] [CP2K:20549] Re: Manual missing BAROSTAT references?   tkuehne
• [CP2K-user] [CP2K:20549] DFT-D4 issues   Jürg Hutter
• [CP2K-user] [CP2K:20551] DFT-D4 issues   jgh
• [CP2K-user] [CP2K:20552] CP2K version 2024.2 released   Ole Schütt
• [CP2K-user] [CP2K:20552] fluctuations in DOS calculations   Arka Prava Sarkar
• [CP2K-user] [CP2K:20553] fluctuations in DOS calculations   Muhammad Saleh
• [CP2K-user] [CP2K:20554] fluctuations in DOS calculations   Arka Prava Sarkar
• [CP2K-user] [CP2K:20555] fluctuations in DOS calculations   Muhammad Saleh
• [CP2K-user] [CP2K:20557] Re: SETUP for AIMD   Michela Benazzi
• [CP2K-user] [CP2K:20558] Re: Manual missing BAROSTAT references?   Michela Benazzi
• [CP2K-user] [CP2K:20559] Re: Manual missing BAROSTAT references?   Michela Benazzi
• [CP2K-user] [CP2K:20560] Re: SETUP for AIMD   Matteo
• [CP2K-user] [CP2K:20561] Re: SETUP for AIMD   Michela Benazzi
• [CP2K-user] [CP2K:20561] Segmentation Fault in MKL   'Jack Draney' via cp2k
• [CP2K-user] [CP2K:20562] fluctuations in DOS calculations   Arka Prava Sarkar
• [CP2K-user] [CP2K:20564] Re: SETUP for AIMD   Matteo
• [CP2K-user] [CP2K:20565] Re: Segmentation Fault in MKL   Frederick Stein
• [CP2K-user] [CP2K:20566] DFT-D4 issues   Johann Pototschnig
• [CP2K-user] [CP2K:20567] Au pseudopotential and basis set refinement for range separated functional   Vladislav Sláma
• [CP2K-user] [CP2K:20568] Re: Au pseudopotential and basis set refinement for range separated functional   Frederick Stein
• [CP2K-user] [CP2K:20569] Re: SETUP for AIMD   Michela Benazzi
• [CP2K-user] [CP2K:20570] Re: Au pseudopotential and basis set refinement for range separated functional   Vladislav Sláma
• [CP2K-user] [CP2K:20571] Re: Au pseudopotential and basis set refinement for range separated functional   Frederick Stein
• [CP2K-user] [CP2K:20572] Re: Au pseudopotential and basis set refinement for range separated functional   Vladislav Sláma
• [CP2K-user] [CP2K:20572] Au pseudopotential and basis set refinement for range separated functional   Jürg Hutter
• [CP2K-user] [CP2K:20573] The problem of integrated Shake LM results for Slow-growth method (CP2K)   LY Zhang
• [CP2K-user] [CP2K:20574] Au pseudopotential and basis set refinement for range separated functional   Vladislav Sláma
• [CP2K-user] [CP2K:20574] Re: Error in the cubecrucncher while doing 1D profile   Zhaoqun Gao
• [CP2K-user] [CP2K:20575] Re: Error in the cubecrucncher while doing 1D profile   Muhammad Saleh
• [CP2K-user] [CP2K:20576] fluctuations in DOS calculations   Arka Prava Sarkar
• [CP2K-user] [CP2K:20578] Follow-up on AIMD Simulation of Incident EMIBF4 to Gold Surface   Nicholas Laws
• [CP2K-user] [CP2K:20578] fluctuations in DOS calculations   Muhammad Saleh
• [CP2K-user] [CP2K:20580] Persistent SCF convergence issues for a spin-polarized Fe(II)-bearing silicate melt system   Xu Heseri
• [CP2K-user] [CP2K:20580] fluctuations in DOS calculations   Arka Prava Sarkar
• [CP2K-user] [CP2K:20581] fluctuations in DOS calculations   Arup Sarkar
• [CP2K-user] [CP2K:20582] fluctuations in DOS calculations   Arka Prava Sarkar
• [CP2K-user] [CP2K:20583] fluctuations in DOS calculations   Muhammad Saleh
• [CP2K-user] [CP2K:20584] fluctuations in DOS calculations   Arka Prava Sarkar
• [CP2K-user] [CP2K:20585] fluctuations in DOS calculations   Muhammad Saleh
• [CP2K-user] [CP2K:20586] fluctuations in DOS calculations   Arka Prava Sarkar
• [CP2K-user] [CP2K:20587] fluctuations in DOS calculations   Muhammad Saleh
• [CP2K-user] [CP2K:20588] fluctuations in DOS calculations   Arka Prava Sarkar
• [CP2K-user] [CP2K:20589] fluctuations in DOS calculations   Muhammad Saleh
• [CP2K-user] [CP2K:20590] fluctuations in DOS calculations   Arka Prava Sarkar
• [CP2K-user] [CP2K:20591] fluctuations in DOS calculations   Muhammad Saleh
• [CP2K-user] [CP2K:20593] Re: fes-1   Saurabh Negi
• [CP2K-user] [CP2K:20594] Re: Follow-up on AIMD Simulation of Incident EMIBF4 to Gold Surface   Nicholas Laws
• [CP2K-user] [CP2K:20595] Re: Follow-up on AIMD Simulation of Incident EMIBF4 to Gold Surface   Marcella Iannuzzi
• [CP2K-user] [CP2K:20596] Initial SCF Convergence extreamly slow in QMMM Calculations   권경표
• [CP2K-user] [CP2K:20595] Extreamly slow initial SCF Convergence in QMMM Calculations   권경표
• [CP2K-user] [CP2K:20597] Initial SCF Convergence extreamly slow in QMMM Calculations   Jürg Hutter
• [CP2K-user] [CP2K:20597] Initial SCF Convergence extreamly slow in QMMM Calculations   권경표
• [CP2K-user] [CP2K:20599] format of Wannier centers file   Emma Rossi
• [CP2K-user] [CP2K:20600] CP2K 2024.2 Compilation Error   Steven Turner
• [CP2K-user] [CP2K:20600] Program received signal SIGABRT: Process abort signal   Cheng
• [CP2K-user] [CP2K:20601] Program received signal SIGABRT: Process abort signal   Jürg Hutter
• [CP2K-user] [CP2K:20602] format of Wannier centers file   Jürg Hutter
• [CP2K-user] [CP2K:20604] Re: CP2K 2024.2 Compilation Error   Frederick Stein
• [CP2K-user] [CP2K:20605] CP2k Installation Error   bharat poudel
• [CP2K-user] [CP2K:20606] Re: CP2k Installation Error   bharat poudel
• [CP2K-user] [CP2K:20607] unit cell to supercell restart   Cheng
• [CP2K-user] [CP2K:20607] unit cell to supercell restart   Jürg Hutter
• [CP2K-user] [CP2K:20609] Re: CP2k Installation Error   Johann Pototschnig
• [CP2K-user] [CP2K:20609] Cholesky decomposition failed. Matrix ill conditioned?   Masoumeh Shams
• [CP2K-user] [CP2K:20611] Re: CP2k Installation Error   bharat poudel
• [CP2K-user] [CP2K:20612] Re: CP2k Installation Error   bharat poudel
• [CP2K-user] [CP2K:20613] difference between RESTART.kp and RESTART.wfn   Cheng
• [CP2K-user] [CP2K:20613] Problems with KPOINTS SCHEME   Lucas Lodeiro
• [CP2K-user] [CP2K:20614] Problems with KPOINTS SCHEME   Jürg Hutter
• [CP2K-user] [CP2K:20616] Re: CP2k Installation Error   Frederick Stein
• [CP2K-user] [CP2K:20617] Cpassert failed for Raman calculation   Cheng
• [CP2K-user] [CP2K:20617] Problem in dipole calculation using Voronoi integratiobn   Sagnik Mukhopadhyay
• [CP2K-user] [CP2K:20617] Calculation of dipole moment using voronoi integration   Sagnik Mukhopadhyay
• [CP2K-user] [CP2K:20619] difference between RESTART.kp and RESTART.wfn   Jürg Hutter
• [CP2K-user] [CP2K:20621] Re: Cholesky decomposition failed. Matrix ill conditioned?   Johann Pototschnig
• [CP2K-user] [CP2K:20621] Re: Error in the cubecrucncher while doing 1D profile   Zhaoqun Gao
• [CP2K-user] [CP2K:20623] Re: CP2k Installation Error   Sagnik Mukhopadhyay
• [CP2K-user] [CP2K:20624] Barostat/Thermostat mass units?   Michela Benazzi
• [CP2K-user] [CP2K:20625] Re: Barostat/Thermostat mass units?   Michela Benazzi
• [CP2K-user] [CP2K:20626] Re: Barostat/Thermostat mass units?   Michela Benazzi
• [CP2K-user] [CP2K:20626] Barostat/Thermostat mass units?   Krack Matthias
• [CP2K-user] [CP2K:20628] found an unknown keyword MIN_PAIR_LIST_RADIUS in section QS   jerryt... at gmail.com
• [CP2K-user] [CP2K:20628] CP2K Error Linking with GROMACS   Robert
• [CP2K-user] [CP2K:20630] Re: found an unknown keyword MIN_PAIR_LIST_RADIUS in section QS   Frederick Stein
• [CP2K-user] [CP2K:20631] Re: found an unknown keyword MIN_PAIR_LIST_RADIUS in section QS   jerryt... at gmail.com
• [CP2K-user] [CP2K:20632] Re: found an unknown keyword MIN_PAIR_LIST_RADIUS in section QS   jerryt... at gmail.com
• [CP2K-user] [CP2K:20633] Spin polarized calculation not converge   Cheng
• [CP2K-user] [CP2K:20633] Spin polarized calculation not converge   Jürg Hutter
• [CP2K-user] [CP2K:20635] How to project the 2D free energy surface onto a 1D surface?   LY Zhang
• [CP2K-user] [CP2K:20636] free energy perturbation method with thermodynamic intergration   jiawei ge
• [CP2K-user] [CP2K:20635] Re: Solvation free energy methods   jiawei ge
• [CP2K-user] [CP2K:20638] cannot use multiple Potential files   Cheng
• [CP2K-user] [CP2K:20638] cannot use multiple Potential files   xuan wang
• [CP2K-user] [CP2K:20640] cannot use multiple Potential files   Cheng
• [CP2K-user] [CP2K:20640] cannot use multiple Potential files   Cheng
• [CP2K-user] [CP2K:20641] cannot use multiple Potential files   Cheng
• [CP2K-user] [CP2K:20642] High pressure calculation   Cheng
• [CP2K-user] [CP2K:20641] cannot use multiple Potential files   xuan Garrett
• [CP2K-user] [CP2K:20642] Large displacement in atomic position of atoms of MgO(100) layer   Naina Sethi
• [CP2K-user] [CP2K:20642] Cp2k EMAX_SPLINE issue   ADITYA BARMAN

Last message date: Sat Aug 31 18:18:46 UTC 2024
Archived on: Sat Aug 31 19:57:25 UTC 2024

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