May 2020 Archives by date

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Starting: Fri May 1 14:39:26 UTC 2020
Ending: Sat May 30 13:37:26 UTC 2020
Messages: 225

• [CP2K-user] COSMO Solvation Model   Dev Rana
• [CP2K-user] [CP2K:13214] Re: Two general questions about cell optimization in cp2k   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13193] Re: Error While Doing Band Structure Exercise 2017   Tom_f
• [CP2K-user] Applying electric field   RUPESH TIWARI
• [CP2K-user] low-curvature projector (LCP) method   Joe Greenstone
• [CP2K-user] MO energy calculation via OT method   Feng Xu
• [CP2K-user] MO energy calculation via OT method   Matt W
• [CP2K-user] MO energy calculation via OT method   Feng Xu
• [CP2K-user] [CP2K:13217] Re: Applying electric field   Rizwan Nabi
• [CP2K-user] cp2k + libxc-5.0.0   Luca
• [CP2K-user] cp2k + libxc-5.0.0   Matthias Krack
• [CP2K-user] COSMO Solvation Model   Matthias Krack
• [CP2K-user] CP2K 7.1-Cuda Bandgap and HF energies different from previous versions   Andres Ortega
• [CP2K-user] cp2k + libxc-5.0.0   Luca
• [CP2K-user] Geometry and cell optimization   Dongliang Wu
• [CP2K-user] Geometry and cell optimization   Nicholas Winner
• [CP2K-user] Plotting zone structure   Mikhail_T
• [CP2K-user] Plotting zone structure   Fabian Ducry
• [CP2K-user] [CP2K:13231] Re: Plotting zone structure   Михаил Беляев
• [CP2K-user] [CP2K:13231] Re: Plotting zone structure   Fabian Ducry
• [CP2K-user] CP2K 7.1-Cuda Bandgap and HF energies different from previous versions   Fabian Ducry
• [CP2K-user] CP2K 7.1-Cuda Bandgap and HF energies different from previous versions   Leopold Talirz
• [CP2K-user] CP2K 7.1-Cuda Bandgap and HF energies different from previous versions   Fabian Ducry
• [CP2K-user] [CP2K:13235] Re: CP2K 7.1-Cuda Bandgap and HF energies different from previous versions   Ole Schütt
• [CP2K-user] [CP2K:13235] CP2K 7.1-Cuda Bandgap and HF energies different from previous versions   Thomas Kühne
• [CP2K-user] [CP2K:13235] CP2K 7.1-Cuda Bandgap and HF energies different from previous versions   Leopold Talirz
• [CP2K-user] [CP2K:13235] Re: CP2K 7.1-Cuda Bandgap and HF energies different from previous versions   Fabian Ducry
• [CP2K-user] [CP2K:13186] Re: R_CUTOFF vdWaals pair potential   Austin clark
• [CP2K-user] COSMO Solvation Model   Dev Rana
• [CP2K-user] GEOMETRY OPT not converge   shixun sun
• [CP2K-user] GEOMETRY OPT not converge   Fabian Ducry
• [CP2K-user] dipole moment calculation in CP2K   kris Gu
• [CP2K-user] [CP2K:13242] Re: COSMO Solvation Model   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13244] Re: GEOMETRY OPT not converge   shixun sun
• [CP2K-user] subroutine "compute_max_radius" is taking about 1/4 of the total time of a geometry optimization   Hans Pabst
• [CP2K-user] convergence issue with diagonalisation   Hepsibahpriyadarshini C
• [CP2K-user] convergence issue with diagonalisation   Fabian Ducry
• [CP2K-user] How to calculate EXAFS in cp2k?   Yike Huang
• [CP2K-user] Structure error when calculating PDOS   Ref
• [CP2K-user] convergence issue with diagonalisation   Travis
• [CP2K-user] Structure error when calculating PDOS   Fabian Ducry
• [CP2K-user] AD_LANGEVIN thermostat for QM/MM with fixed_atoms   Mayank Dodia
• [CP2K-user] [CP2K:13252] Re: AD_LANGEVIN thermostat for QM/MM with fixed_atoms   Noam Bernstein
• [CP2K-user] [CP2K:13252] Re: AD_LANGEVIN thermostat for QM/MM with fixed_atoms   Mayank Dodia
• [CP2K-user] [CP2K:13250] Re: convergence issue with diagonalisation   Hepsibahpriyadarshini C
• [CP2K-user] [CP2K:13250] Re: convergence issue with diagonalisation   Fabian Ducry
• [CP2K-user] Structure error when calculating PDOS   Ref
• [CP2K-user] The problem of convergence of the wave function   Ref
• [CP2K-user] The problem of convergence of the wave function   Fabian Ducry
• [CP2K-user] Problems with SCCS and non-periodic boundary conditions   Abdullah Bin Faheem
• [CP2K-user] [CP2K:13260] Problems with SCCS and non-periodic boundary conditions   Krack Matthias (PSI)
• [CP2K-user] Benefit of contracted basis?   Nicholas Winner
• [CP2K-user] [CP2K:13262] Benefit of contracted basis?   Lucas Lodeiro
• [CP2K-user] [CP2K:13262] Benefit of contracted basis?   Matt W
• [CP2K-user] How to run MC simulation on metal nanoparticles?   Yike Huang
• [CP2K-user] Simulate reactions with MC   Yike Huang
• [CP2K-user] [CP2K:13260] Problems with SCCS and non-periodic boundary conditions   Abdullah Bin Faheem
• [CP2K-user] [CP2K:13264] Benefit of contracted basis?   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13264] Benefit of contracted basis?   Matt W
• [CP2K-user] [CP2K:13264] Benefit of contracted basis?   Nicholas Winner
• [CP2K-user] [CP2K:13264] Benefit of contracted basis?   Matt W
• [CP2K-user] [CP2K:13264] Benefit of contracted basis?   Nicholas Winner
• [CP2K-user] Spikes in GAPW total electron density cube   Mayank Dodia
• [CP2K-user] CP2K 7.1-Cuda Bandgap and HF energies different from previous versions   Vladimir Rybkin
• [CP2K-user] Executables will not run even from ./exe/ folder   Brandon Meza González
• [CP2K-user] CP2K 7.1-Cuda Bandgap and HF energies different from previous versions   Fabian Ducry
• [CP2K-user] run geo-opt by gpaw   shixun sun
• [CP2K-user] [CP2K:13276] run geo-opt by gpaw   shixun sun
• [CP2K-user] "error: Non-zero exit code detected" during compile of some specific tools before compiling the cp2k (version 6.1 and 7.1)   Sun Peng
• [CP2K-user] "error: Non-zero exit code detected" during compile of some specific tools before compiling the cp2k (version 6.1 and 7.1)   Fabian Ducry
• [CP2K-user] SCCS Solvation Model Implementation - Molecule Radii Explodes   Dev Rana
• [CP2K-user] Error when parsing the CP2K input file   Torstein Fjermestad
• [CP2K-user] Error when parsing the CP2K input file   Fabian Ducry
• [CP2K-user] Error when parsing the CP2K input file   Torstein Fjermestad
• [CP2K-user] CP2K 7.1-Cuda Bandgap and HF energies different from previous versions   Vladimir Rybkin
• [CP2K-user] [CP2K:13280] SCCS Solvation Model Implementation - Molecule Radii Explodes   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13279] Re: "error: Non-zero exit code detected" during compile of some specific tools before compiling the cp2k (version 6.1 and 7.1)   Sun Peng
• [CP2K-user] [CP2K:13256] Re: convergence issue with diagonalisation   Hepsibahpriyadarshini C
• [CP2K-user] [CP2K:13283] Re: Error when parsing the CP2K input file   Tiziano Müller
• [CP2K-user] Feature request - possibility of extending the LRI-DZVP-MOLOPT-GTH-MEDIUM basis set to more atoms?   Torstein Fjermestad
• [CP2K-user] How to implement the polarizable ion model in cp2k for molecular dynamics simulation?   Qiong Cai
• [CP2K-user] How to cite CP2K in a paper   Leopold Talirz
• [CP2K-user] xTB_coulomb CPASSERT error   Stefano Ferrero
• [CP2K-user] [CP2K:13276] run geo-opt by gpaw   Fabian Ducry
• [CP2K-user] Visualizing molden format normal modes without Molden   Stephen Vicchio
• [CP2K-user] [CP2K:13292] xTB_coulomb CPASSERT error   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13280] SCCS Solvation Model Implementation - Molecule Radii Explodes   Dev Rana
• [CP2K-user] [CP2K:13280] SCCS Solvation Model Implementation - Molecule Radii Explodes   Dev Rana
• [CP2K-user] [CP2K:13280] SCCS Solvation Model Implementation - Molecule Radii Explodes   Dev Rana
• [CP2K-user] [CP2K:13298] SCCS Solvation Model Implementation - Molecule Radii Explodes   Krack Matthias (PSI)
• [CP2K-user] Error in Geometry Optimisation of slab calculation   li bingxin
• [CP2K-user] [CP2K:13056] COF cell optimize exploded   Linfeng Gan
• [CP2K-user] [CP2K:13301] COF cell optimize exploded   shixun sun
• [CP2K-user] Gibbs free energy using MP2 calculation   Dhanya Ramadas
• [CP2K-user] Gibbs free energy using MP2 calculation   Vladimir Rybkin
• [CP2K-user] SCF Convergence stuck with ADMM HF?   Nicholas Winner
• [CP2K-user] [CP2K:13301] COF cell optimize exploded   Linfeng Gan
• [CP2K-user] GEO_OPT a molecular is 10000 time longer then gaussian   Linfeng Gan
• [CP2K-user] [CP2K:13306] COF cell optimize exploded   shixun sun
• [CP2K-user] [CP2K:13304] Re: Gibbs free energy using MP2 calculation   Dhanya Ramadas
• [CP2K-user] GEO_OPT a molecular is 10000 time longer then gaussian   Vladimir Rybkin
• [CP2K-user] [CP2K:13305] SCF Convergence stuck with ADMM HF?   hut... at chem.uzh.ch
• [CP2K-user] SCF Convergence stuck with ADMM HF?   Vladimir Rybkin
• [CP2K-user] SCF Convergence stuck with ADMM HF?   Matt W
• [CP2K-user] [CP2K:13298] SCCS Solvation Model Implementation - Molecule Radii Explodes   Dev Rana
• [CP2K-user] SCF Convergence stuck with ADMM HF?   Nicholas Winner
• [CP2K-user] [CP2K:13314] SCCS Solvation Model Implementation - Molecule Radii Explodes   Krack Matthias (PSI)
• [CP2K-user] GEO_OPT a molecular is 10000 time longer then gaussian   Yingchun Zhang
• [CP2K-user] [CP2K:13301] COF cell optimize exploded   Yingchun Zhang
• [CP2K-user] SCF Convergence stuck with ADMM HF?   Nicholas Winner
• [CP2K-user] [CP2K:13305] SCF Convergence stuck with ADMM HF?   Nicholas Winner
• [CP2K-user] geometry optimization takes very long time to calculate the Hessian   Nicholas Winner
• [CP2K-user] [CP2K:13321] Re: geometry optimization takes very long time to calculate the Hessian   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13320] SCF Convergence stuck with ADMM HF?   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13301] COF cell optimize exploded   Linfeng Gan
• [CP2K-user] GEO_OPT a molecular is 10000 time longer then gaussian   Linfeng Gan
• [CP2K-user] GEO_OPT a molecular is 10000 time longer then gaussian   Travis
• [CP2K-user] [CP2K:13314] SCCS Solvation Model Implementation - Molecule Radii Explodes   Dev Rana
• [CP2K-user] GEO_OPT a molecular is 10000 time longer then gaussian   Linfeng Gan
• [CP2K-user] [CP2K:13327] SCCS Solvation Model Implementation - Molecule Radii Explodes   Krack Matthias (PSI)
• [CP2K-user] GEO_OPT a molecular is 10000 time longer then gaussian   Linfeng Gan
• [CP2K-user] [CP2K:13330] GEO_OPT a molecular is 10000 time longer then gaussian   Thomas Kühne
• [CP2K-user] Help with Phase transition of a CO2 crystal using MP2 on CP2K   Medha Bhaskar
• [CP2K-user] Pseudopotential Optimization for Minniesota Functionals   jt Yang
• [CP2K-user] [CP2K:13333] Pseudopotential Optimization for Minniesota Functionals   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13330] GEO_OPT a molecular is 10000 time longer then gaussian   Linfeng Gan
• [CP2K-user] How to deal with the Hartree Cube file   li bingxin
• [CP2K-user] MP2 on cp2k   Medha Bhaskar
• [CP2K-user] [CP2K:13337] MP2 on cp2k   Nikhil Maroli
• [CP2K-user] [CP2K:13337] MP2 on cp2k   Medha Bhaskar
• [CP2K-user] Help with printing MO eigenvalues   Yanbing Zhou
• [CP2K-user] [CP2K:13339] MP2 on cp2k   Nikhil Maroli
• [CP2K-user] MP2 on cp2k   Vladimir Rybkin
• [CP2K-user] Help with printing MO eigenvalues   Fabian Ducry
• [CP2K-user] [CP2K:13339] MP2 on cp2k   Medha Bhaskar
• [CP2K-user] [CP2K:13339] MP2 on cp2k   Medha Bhaskar
• [CP2K-user] MP2 on cp2k   Medha Bhaskar
• [CP2K-user] [CP2K:13291] How to cite CP2K in a paper   Thomas Kühne
• [CP2K-user] [CP2K:13291] How to cite CP2K in a paper   Leopold Talirz
• [CP2K-user] [CP2K:13346] Re: MP2 on cp2k   Nikhil Maroli
• [CP2K-user] Help with printing MO eigenvalues   Yanbing Zhou
• [CP2K-user] [CP2K:13340] Help with printing MO eigenvalues   hut... at chem.uzh.ch
• [CP2K-user] Help with printing MO eigenvalues   Yanbing Zhou
• [CP2K-user] [CP2K:13340] Help with printing MO eigenvalues   Yanbing Zhou
• [CP2K-user] Getting cp2k to work with ASE   Hasan Al-Mahayni
• [CP2K-user] Getting cp2k to work with ASE   Maxime Van den Bossche
• [CP2K-user] SCF Convergence stuck with ADMM HF?   Vladimir Rybkin
• [CP2K-user] MP2 on cp2k   Vladimir Rybkin
• [CP2K-user] [CP2K:13346] Re: MP2 on cp2k   Medha Bhaskar
• [CP2K-user] MP2 on cp2k   Medha Bhaskar
• [CP2K-user] a question on the Kohn-Sham orbital expressed as Gaussian basis function, is the Kohn-Sham orbital translational invariant (obey periodicity)?   Fangyong Yan
• [CP2K-user] Help of Installation with LibXC   Ke Zhou
• [CP2K-user] [CP2K:13355] Re: Getting cp2k to work with ASE   Hasan Al-Mahayni
• [CP2K-user] Segmentation fault when trying to print out dipole moment at center of atomic charges in ionic systems.   Shao-Chun Lee
• [CP2K-user] Apply external force on a slab system   Nam Tran
• [CP2K-user] Help of Installation with LibXC   Frederick Stein
• [CP2K-user] [CP2K:13360] a question on the Kohn-Sham orbital expressed as Gaussian basis function, is the Kohn-Sham orbital translational invariant (obey periodicity)?   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13365] a question on the Kohn-Sham orbital expressed as Gaussian basis function, is the Kohn-Sham orbital translational invariant (obey periodicity)?   Lucas Lodeiro
• [CP2K-user] MP2 on cp2k   Vladimir Rybkin
• [CP2K-user] Problem with geometry optimization using LS_SCF   Torstein Fjermestad
• [CP2K-user] [CP2K:13369] Problem with geometry optimization using LS_SCF   Thomas Kühne
• [CP2K-user] [CP2K:13366] a question on the Kohn-Sham orbital expressed as Gaussian basis function, is the Kohn-Sham orbital translational invariant (obey periodicity)?   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13369] Problem with geometry optimization using LS_SCF   Torstein Fjermestad
• [CP2K-user] Help of Installation with LibXC   Ke Zhou
• [CP2K-user] Energy gap inconsistent with experiment   Ref
• [CP2K-user] Help of Installation with LibXC   Frederick Stein
• [CP2K-user] [CP2K-GPU] GPU acceleration of cp2k   Yuvam Bhateja
• [CP2K-user] Energy gap inconsistent with experiment   Fabian Ducry
• [CP2K-user] cp2K installation error on Kubuntu 20.04   Albert C. N. Assonkeng
• [CP2K-user] Problem with geometry optimization using LS_SCF   Fabian Ducry
• [CP2K-user] [CP2K:13372] Problem with geometry optimization using LS_SCF   Thomas Kühne
• [CP2K-user] Fixing charge sloshing in slab   ub
• [CP2K-user] How to deal with the Hartree Cube file   ub
• [CP2K-user] [CP2K:13382] Re: How to deal with the Hartree Cube file   li bingxin
• [CP2K-user] Fixing charge sloshing in slab   Travis
• [CP2K-user] [CP2K:13355] Re: Getting cp2k to work with ASE   Maxime Van den Bossche
• [CP2K-user] [CP2K:13385] Re: Getting cp2k to work with ASE   Hasan Al-Mahayni
• [CP2K-user] [CP2K:13385] Re: Getting cp2k to work with ASE   Yuvam Bhateja
• [CP2K-user] [CP2K-GPU] GPU acceleration of cp2k   Fabian Ducry
• [CP2K-user] cp2K installation error on Kubuntu 20.04   Fabian Ducry
• [CP2K-user] [CP2K:13388] Re: [CP2K-GPU] GPU acceleration of cp2k   Yuvam Bhateja
• [CP2K-user] [CP2K:13388] Re: [CP2K-GPU] GPU acceleration of cp2k   Fabian Ducry
• [CP2K-user] [CP2K:13391] Re: [CP2K-GPU] GPU acceleration of cp2k   Yuvam Bhateja
• [CP2K-user] [CP2K:13391] Re: [CP2K-GPU] GPU acceleration of cp2k   Fabian Ducry
• [CP2K-user] [CP2K:13393] Re: [CP2K-GPU] GPU acceleration of cp2k   Yuvam Bhateja
• [CP2K-user] [CP2K:13393] Re: [CP2K-GPU] GPU acceleration of cp2k   Fabian Ducry
• [CP2K-user] [CP2K:13395] Re: [CP2K-GPU] GPU acceleration of cp2k   Yuvam Bhateja
• [CP2K-user] [CP2K:13385] Re: Getting cp2k to work with ASE   Maxime Van den Bossche
• [CP2K-user] cp2K installation error on Kubuntu 20.04   Matt W
• [CP2K-user] [CP2K:13395] Re: [CP2K-GPU] GPU acceleration of cp2k   Fabian Ducry
• [CP2K-user] [CP2K:13398] Re: cp2K installation error on Kubuntu 20.04   Ole Schütt
• [CP2K-user] [CP2K:13397] Re: Getting cp2k to work with ASE   Hasan Al-Mahayni
• [CP2K-user] [CP2K:13397] Re: Getting cp2k to work with ASE   Hasan Al-Mahayni
• [CP2K-user] [CP2K:13397] Re: Getting cp2k to work with ASE   Travis
• [CP2K-user] [CP2K:13403] Re: Getting cp2k to work with ASE   Hasan Al-Mahayni
• [CP2K-user] [CP2K:10044] convergency problem using SCAN+rVV10   Yongbin Zhuang
• [CP2K-user] [CP2K:13403] Re: Getting cp2k to work with ASE   Maxime Van den Bossche
• [CP2K-user] wrong with exporting wfn file   shixun sun
• [CP2K-user] [CP2K:13407] wrong with exporting wfn file   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13406] Re: Getting cp2k to work with ASE   Hasan Al-Mahayni
• [CP2K-user] Semi-empirical convergence   Виктор Овсянников
• [CP2K-user] [CP2K:13410] Semi-empirical convergence   Anton S. Lytvynenko
• [CP2K-user] Is there a way to print the density of my cluster of atoms or molecule?   Dev Rana
• [CP2K-user] [CP2K:13174] AD_LANGEVIN thermostat for QM/MM with fixed_atoms   Noam Bernstein
• [CP2K-user] [CP2K:13412] AD_LANGEVIN thermostat for QM/MM with fixed_atoms   Ole Schütt
• [CP2K-user] Is there a way to print the density of my cluster of atoms or molecule?   Vladimir Rybkin
• [CP2K-user] Energy calculation using CP2K vs Gaussian   Ramanish Singh
• [CP2K-user] [CP2K:13407] wrong with exporting wfn file   shixun sun
• [CP2K-user] Energy gap inconsistent with experiment   Ref
• [CP2K-user] MOs in Molden Format Fail the Normalization Check   Brandon Meza González
• [CP2K-user] [CP2K:12087] Printing wfn in MD   Brandon Meza González
• [CP2K-user] [CP2K:13410] Semi-empirical convergence   Виктор Овсянников
• [CP2K-user] PDOS - plotting   Hepsibahpriyadarshini C
• [CP2K-user] PDOS - plotting   Fabian Ducry
• [CP2K-user] Energy gap inconsistent with experiment   Fabian Ducry
• [CP2K-user] [CP2K:13423] Re: PDOS - plotting   Hepsibahpriyadarshini C
• [CP2K-user] [CP2K-SIRIUS] Using SIRIUS library with CP2K   Yuvam Bhateja
• [CP2K-user] Energy calculation using CP2K vs Gaussian   Fabian Ducry
• [CP2K-user] [CP2K:13423] Re: PDOS - plotting   Fabian Ducry
• [CP2K-user] Energy calculation using CP2K vs Gaussian   Ramanish Singh
• [CP2K-user] [CP2K:13370] a question on the Kohn-Sham orbital expressed as Gaussian basis function, is the Kohn-Sham orbital translational invariant (obey periodicity)?   Fangyong Yan
• [CP2K-user] The result of BSSE correction   shixun sun
• [CP2K-user] [CP2K:13431] The result of BSSE correction   shixun sun
• [CP2K-user] The result of BSSE correction   shixun sun
• [CP2K-user] Description of the algorithm for plotting PDOS in CP2K   Ref

Last message date: Sat May 30 13:37:26 UTC 2020
Archived on: Thu Mar 3 11:47:45 UTC 2022

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