October 2024 Archives by thread

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Starting: Tue Oct 1 07:52:21 UTC 2024
Ending: Thu Oct 24 07:53:52 UTC 2024
Messages: 79

[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: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:20739] Setting up time dependent MM partial charges mayank... at gmail.com
[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:20749] Optimization of Bulk and slab Krack Matthias
  - [CP2K-user] [CP2K:20751] Optimization of Bulk and slab Hanaa Sari
[CP2K-user] [CP2K:20748] start with CP2k Shivam Gupta
- [CP2K-user] [CP2K:20789] Re: start with CP2k Shivam Gupta
[CP2K-user] [CP2K:20750] slow slurm regtests bartosz mazur
- [CP2K-user] [CP2K:20760] Re: slow slurm regtests Johann Pototschnig
[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] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types bartosz mazur
[CP2K-user] [CP2K:20756] Inconsistent geometry optimisations 'daniel Storm' via cp2k
- [CP2K-user] [CP2K:20757] Inconsistent geometry optimisations Krack Matthias
  - [CP2K-user] [CP2K:20762] Inconsistent geometry optimisations 'daniel Storm' via cp2k
[CP2K-user] [CP2K:20760] Dipole of PIMD in CP2K sh X
[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: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:20780] OVERLAP_DELTAT T deJ
- [CP2K-user] [CP2K:20791] OVERLAP_DELTAT Jürg Hutter
[CP2K-user] [CP2K:20783] ab initio MD - necessary requirements emerson p l
[CP2K-user] [CP2K:20787] Error when trying to compile CP2K with spack at DBCSR stage Till Hanke
- [CP2K-user] [CP2K:20794] Re: Error when trying to compile CP2K with spack at DBCSR stage Johann Pototschnig
[CP2K-user] [CP2K:20787] Regadring plotting minimum energy path Judith Soltis
[CP2K-user] [CP2K:20793] Floating images in NEB Bram Van der Linden
[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:20797] All-electron Geometry Optimization of EMIBF4 Jürg Hutter
  - [CP2K-user] [CP2K:20806] All-electron Geometry Optimization of EMIBF4 Nicholas Laws
    - [CP2K-user] [CP2K:20808] All-electron Geometry Optimization of EMIBF4 Jürg Hutter
[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:20799] Converting GTH pseudopotentials with NLCC to UPF format Yike Huang
[CP2K-user] [CP2K:20805] Query regarding QM/MM calculation Tamal Das
[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 07:53:52 UTC 2024
Archived on: Thu Oct 24 07:54:01 UTC 2024

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