October 2024 Archives by date
Starting: Tue Oct 1 07:52:21 UTC 2024
Ending: Thu Oct 24 02:13:23 UTC 2024
Messages: 78
- [CP2K-user] [CP2K:20734] Adsorption of organic molecules on metal surface
Krack Matthias
- [CP2K-user] [CP2K:20736] Re: Polarizability calculation
Beliz Gökmen
- [CP2K-user] [CP2K:20737] 6-31+G(d) basis set? + anion questions
Michela Benazzi
- [CP2K-user] [CP2K:20738] Gallium + CO2 lack of convergence
Michela Benazzi
- [CP2K-user] [CP2K:20739] Setting up time dependent MM partial charges
mayank... at gmail.com
- [CP2K-user] [CP2K:20740] Re: Gallium + CO2 lack of convergence
Marcella Iannuzzi
- [CP2K-user] [CP2K:20741] Re: Gallium + CO2 lack of convergence
Michela Benazzi
- [CP2K-user] [CP2K:20742] Re: Gallium + CO2 lack of convergence
Marcella Iannuzzi
- [CP2K-user] [CP2K:20743] Re: Gallium + CO2 lack of convergence
Michela Benazzi
- [CP2K-user] [CP2K:20744] Re: Gallium + CO2 lack of convergence
Marcella Iannuzzi
- [CP2K-user] [CP2K:20745] Re: cp2k V_XC_CUBE
Lukas C
- [CP2K-user] [CP2K:20745] cp2k Hybrids + Smearing
Angus Gentles
- [CP2K-user] [CP2K:20746] cp2k Hybrids + Smearing
Jürg Hutter
- [CP2K-user] [CP2K:20747] Optimization of Bulk and slab
Hanaa Sari
- [CP2K-user] [CP2K:20748] start with CP2k
Shivam Gupta
- [CP2K-user] [CP2K:20749] Optimization of Bulk and slab
Krack Matthias
- [CP2K-user] [CP2K:20750] slow slurm regtests
bartosz mazur
- [CP2K-user] [CP2K:20751] Optimization of Bulk and slab
Hanaa Sari
- [CP2K-user] [CP2K:20752] about molden file for MO visualization
xuan wang
- [CP2K-user] [CP2K:20753] compilation problems - LHS and RHS of an assignment statement have incompatible types
bartosz mazur
- [CP2K-user] [CP2K:20755] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
Frederick Stein
- [CP2K-user] [CP2K:20756] Inconsistent geometry optimisations
'daniel Storm' via cp2k
- [CP2K-user] [CP2K:20756] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
bartosz mazur
- [CP2K-user] [CP2K:20757] Inconsistent geometry optimisations
Krack Matthias
- [CP2K-user] [CP2K:20759] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
Frederick Stein
- [CP2K-user] [CP2K:20760] Re: slow slurm regtests
Johann Pototschnig
- [CP2K-user] [CP2K:20760] Dipole of PIMD in CP2K
sh X
- [CP2K-user] [CP2K:20762] Inconsistent geometry optimisations
'daniel Storm' via cp2k
- [CP2K-user] [CP2K:20763] Cytotec in Kuwait 00201026560416 | Abortion pills Kuwait at a price of 145 Kuwaiti dinars
سايتوتك 200
- [CP2K-user] [CP2K:20762] Segmentation Fault (SIGSEGV) when Using RESP in Geometry Optimization
Souvik Mondal
- [CP2K-user] [CP2K:20764] Re: Segmentation fault with Hirshfeld CDFT
uca... at ucl.ac.uk
- [CP2K-user] [CP2K:20765] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
bartosz mazur
- [CP2K-user] [CP2K:20766] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
bartosz mazur
- [CP2K-user] [CP2K:20767] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
Frederick Stein
- [CP2K-user] [CP2K:20767] Request for Assistance with CP2K Calculation - Cholesky Decomposition Failure
姚广笙
- [CP2K-user] [CP2K:20767] Request for Assistance with CP2K Calculation - Cholesky Decomposition Failure
guangshengyao36
- [CP2K-user] [CP2K:20769] The pseudopotential and basis set
Hanaa Sari
- [CP2K-user] [CP2K:20771] MP2 atomic energy
Niamh O'Neill
- [CP2K-user] [CP2K:20772] Re: MP2 atomic energy
Frederick Stein
- [CP2K-user] [CP2K:20773] Re: MP2 atomic energy
Niamh O'Neill
- [CP2K-user] [CP2K:20773] SCF Convergence Issues with OT and Diagonalization for CZTS System (Vacuum, Sulfur Layer, and Hydrogen Passivation
L Heidarizadeh
- [CP2K-user] [CP2K:20775] Re: SCF Convergence Issues with OT and Diagonalization for CZTS System (Vacuum, Sulfur Layer, and Hydrogen Passivation
Marcella Iannuzzi
- [CP2K-user] [CP2K:20775] Re: SCF Convergence Issues with OT and Diagonalization for CZTS System (Vacuum, Sulfur Layer, and Hydrogen Passivation
L Heidarizadeh
- [CP2K-user] [CP2K:20777] Re: SCF Convergence Issues with OT and Diagonalization for CZTS System (Vacuum, Sulfur Layer, and Hydrogen Passivation
Marcella Iannuzzi
- [CP2K-user] [CP2K:20777] Re: SCF Convergence Issues with OT and Diagonalization for CZTS System (Vacuum, Sulfur Layer, and Hydrogen Passivation
L Heidarizadeh
- [CP2K-user] [CP2K:20779] Re: SCF Convergence Issues with OT and Diagonalization for CZTS System (Vacuum, Sulfur Layer, and Hydrogen Passivation
Marcella Iannuzzi
- [CP2K-user] [CP2K:20780] OVERLAP_DELTAT
T deJ
- [CP2K-user] [CP2K:20781] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
bartosz mazur
- [CP2K-user] [CP2K:20782] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
Frederick Stein
- [CP2K-user] [CP2K:20783] ab initio MD - necessary requirements
emerson p l
- [CP2K-user] [CP2K:20784] Re: SCF Convergence Issues with OT and Diagonalization for CZTS System (Vacuum, Sulfur Layer, and Hydrogen Passivation
L Heidarizadeh
- [CP2K-user] [CP2K:20785] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
bartosz mazur
- [CP2K-user] [CP2K:20786] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
Frederick Stein
- [CP2K-user] [CP2K:20787] Error when trying to compile CP2K with spack at DBCSR stage
Till Hanke
- [CP2K-user] [CP2K:20787] Regadring plotting minimum energy path
Judith Soltis
- [CP2K-user] [CP2K:20789] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
bartosz mazur
- [CP2K-user] [CP2K:20789] Re: start with CP2k
Shivam Gupta
- [CP2K-user] [CP2K:20791] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
Frederick Stein
- [CP2K-user] [CP2K:20791] OVERLAP_DELTAT
Jürg Hutter
- [CP2K-user] [CP2K:20793] Floating images in NEB
Bram Van der Linden
- [CP2K-user] [CP2K:20794] Re: Error when trying to compile CP2K with spack at DBCSR stage
Johann Pototschnig
- [CP2K-user] [CP2K:20795] سايتوتك في الإمارات | 00971553031846 | حبوب الإجهاض ف الإمارات
Judith Soltis
- [CP2K-user] [CP2K:20794] All-electron Geometry Optimization of EMIBF4
Nicholas Laws
- [CP2K-user] [CP2K:20794] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
bartosz mazur
- [CP2K-user] [CP2K:20796] Converting GTH pseudopotentials with NLCC to UPF format
Yike Huang
- [CP2K-user] [CP2K:20796] Converting GTH pseudopotentials with NLCC to UPF format
Jürg Hutter
- [CP2K-user] [CP2K:20797] All-electron Geometry Optimization of EMIBF4
Jürg Hutter
- [CP2K-user] [CP2K:20799] Converting GTH pseudopotentials with NLCC to UPF format
Yike Huang
- [CP2K-user] [CP2K:20800] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
Frederick Stein
- [CP2K-user] [CP2K:20800] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
bartosz mazur
- [CP2K-user] [CP2K:20802] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
Frederick Stein
- [CP2K-user] [CP2K:20803] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
Frederick Stein
- [CP2K-user] [CP2K:20803] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
bartosz mazur
- [CP2K-user] [CP2K:20805] Query regarding QM/MM calculation
Tamal Das
- [CP2K-user] [CP2K:20806] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
Frederick Stein
- [CP2K-user] [CP2K:20806] All-electron Geometry Optimization of EMIBF4
Nicholas Laws
- [CP2K-user] [CP2K:20806] SCF not converge
Tian-Ning Chen
- [CP2K-user] [CP2K:20807] Structure falls apart during optimization
Tian-Ning Chen
Last message date:
Thu Oct 24 02:13:23 UTC 2024
Archived on: Thu Oct 24 05:09:33 UTC 2024
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