January 2024 Archives by subject
Starting: Mon Jan 1 18:15:17 UTC 2024
Ending: Wed Jan 31 20:11:18 UTC 2024
Messages: 192
- [CP2K-user] [CP2K:19687] Repeated display of CP2K information causes problems in subsequent calculations
Huan BI
- [CP2K-user] [CP2K:19688] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?
Eric Patterson
- [CP2K-user] [CP2K:19688] Segmentation fault: Linear scaling SCF (LS_SCF) and linear response properties
Johannes Stöckelmaier
- [CP2K-user] [CP2K:19690] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?
Leili Rassouli
- [CP2K-user] [CP2K:19690] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?
Leili Rassouli
- [CP2K-user] [CP2K:19690] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?
Eric Patterson
- [CP2K-user] [CP2K:19691] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?
Leili Rassouli
- [CP2K-user] [CP2K:19692] Excited stated forces
Leili Rassouli
- [CP2K-user] [CP2K:19692] Excited state forces
Leili Rassouli
- [CP2K-user] [CP2K:19692] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?
Leili Rassouli
- [CP2K-user] [CP2K:19693] help: Full_kinetic not available for semi-empirical methods
Alexandria Setiono
- [CP2K-user] [CP2K:19694] Vibrational analysis of excited state
Leili Rassouli
- [CP2K-user] [CP2K:19695] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?
Leili Rassouli
- [CP2K-user] [CP2K:19696] Changing cutoff in NVE MD run gives various errors
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19697] EFIELD_CUBE in QM/MM with xTB
Alexandre Pinto
- [CP2K-user] [CP2K:19698] Re: Changing cutoff in NVE MD run gives various errors
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19699] help: Full_kinetic not available for semi-empirical methods
Jürg Hutter
- [CP2K-user] [CP2K:19699] Quantum espresso-like calculation using SIRIUS - output file problem
Virginia Carnevali
- [CP2K-user] [CP2K:19700] Segmentation fault: Linear scaling SCF (LS_SCF) and linear response properties
Jürg Hutter
- [CP2K-user] [CP2K:19702] Re: Quantum espresso-like calculation using SIRIUS - output file problem
Anton Kozhevnikov
- [CP2K-user] [CP2K:19703] Re: Quantum espresso-like calculation using SIRIUS - output file problem
Virginia Carnevali
- [CP2K-user] [CP2K:19704] Vibrational Analysis
alberto santonocito
- [CP2K-user] [CP2K:19705] How to use cp2k to calculate elastic modulus parameters
xiao peng
- [CP2K-user] [CP2K:19706] Quantum espresso-like calculation using SIRIUS - output file problem
Virginia Carnevali
- [CP2K-user] [CP2K:19706] Re: Quantum espresso-like calculation using SIRIUS - output file problem
Anton Kozhevnikov
- [CP2K-user] [CP2K:19708] Quantum espresso-like calculation using SIRIUS - output file problem
Virginia Carnevali
- [CP2K-user] [CP2K:19709] Quantum espresso-like calculation using SIRIUS - output file problem
Anton Kozhevnikov
- [CP2K-user] [CP2K:19710] Quantum espresso-like calculation using SIRIUS - output file problem
Virginia Carnevali
- [CP2K-user] [CP2K:19711] Re: How to use cp2k to calculate elastic modulus parameters
cpash... at gmail.com
- [CP2K-user] [CP2K:19712] Temperature during NVE run
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19713] Re: Temperature during NVE run
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19714] Re: Temperature during NVE run
Matt Watkins
- [CP2K-user] [CP2K:19715] Re: Temperature during NVE run
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19715] SCCS alpha, beta, and gamma values for ionic liquid
Krack Matthias
- [CP2K-user] [CP2K:19717] Re: Changing cutoff in NVE MD run gives various errors
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19718] unable to analyse the metadynamics output file of the cp2k
'Deewan Singh Teja' via cp2k
- [CP2K-user] [CP2K:19719] CP2K version 2024.1 released
Ole Schütt
- [CP2K-user] [CP2K:19720] NPT metadynamics?
'Karl Irikura' via cp2k
- [CP2K-user] [CP2K:19721] Content of *.voronoi file
Hana
- [CP2K-user] [CP2K:19722] Re: How to use cp2k to calculate elastic modulus parameters
xiao peng
- [CP2K-user] [CP2K:19723] stress tensor for implicit Poisson solver
jiaming li
- [CP2K-user] [CP2K:19724] Re: NPT metadynamics?
Marcella Iannuzzi
- [CP2K-user] [CP2K:19725] Re: unable to analyse the metadynamics output file of the cp2k
Marcella Iannuzzi
- [CP2K-user] [CP2K:19726] Correct TIP3P parameters
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19726] Correct TIP3P parameters
Alin Marin Elena
- [CP2K-user] [CP2K:19727] Correct TIP3P parameters
Krack Matthias
- [CP2K-user] [CP2K:19729] Correct TIP3P parameters
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19730] Correct TIP3P parameters
Krack Matthias
- [CP2K-user] [CP2K:19730] Printing stress tensor from an existing trajectory
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19731] Printing stress tensor from an existing trajectory
Krack Matthias
- [CP2K-user] [CP2K:19733] Ground state convergance issues
Ava Rajh
- [CP2K-user] [CP2K:19734] Correct TIP3P parameters
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19735] Printing stress tensor from an existing trajectory
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19736] Ground state convergance issues
Augustin Bussy
- [CP2K-user] [CP2K:19736] Segmentation fault: Linear scaling SCF (LS_SCF) and linear response properties
Johannes Stöckelmaier
- [CP2K-user] [CP2K:19737] Ground state convergance issues
Ava Rajh
- [CP2K-user] [CP2K:19739] Print Hamiltonian matrix in xTB calculations
mshakiba.k... at gmail.com
- [CP2K-user] [CP2K:19740] Charge localized optimization
jalamar than
- [CP2K-user] [CP2K:19740] Content of *.voronoi file
Fangyong Yan
- [CP2K-user] [CP2K:19741] Content of *.voronoi file
Fangyong Yan
- [CP2K-user] [CP2K:19742] Content of *.voronoi file
Fangyong Yan
- [CP2K-user] [CP2K:19743] Correct TIP3P parameters
Krack Matthias
- [CP2K-user] [CP2K:19744] Content of *.voronoi file
Fangyong Yan
- [CP2K-user] [CP2K:19746] one input and three computers
Mary
- [CP2K-user] [CP2K:19747] Re: Electric Field for Molecular Dynamic Calculation
Evelyn Navarro
- [CP2K-user] [CP2K:19747] Re: Electric Field for Molecular Dynamic Calculation
Evelyn Navarro
- [CP2K-user] [CP2K:19748] relation between V_RESP_CUBE and RESP charge?
'Libern Tang' via cp2k
- [CP2K-user] [CP2K:19749] PBC Calculation
K.AK
- [CP2K-user] [CP2K:19749] Segmentation fault: Linear scaling SCF (LS_SCF) and linear response properties
Jürg Hutter
- [CP2K-user] [CP2K:19750] Print Hamiltonian matrix in xTB calculations
Jürg Hutter
- [CP2K-user] [CP2K:19751] relation between V_RESP_CUBE and RESP charge?
Jürg Hutter
- [CP2K-user] [CP2K:19753] Re: Electric Field for Molecular Dynamic Calculation
André Borrfors
- [CP2K-user] [CP2K:19754] Print Hamiltonian matrix in xTB calculations
mshakiba.k... at gmail.com
- [CP2K-user] [CP2K:19755] QM/MM with missing FF parameters
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19756] Correct TIP3P parameters
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19757] Re: QM/MM with missing FF parameters
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19757] Re: QM/MM with missing FF parameters
Jürg Hutter
- [CP2K-user] [CP2K:19759] Re: QM/MM with missing FF parameters
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19759] Re: QM/MM with missing FF parameters
Jürg Hutter
- [CP2K-user] [CP2K:19761] Re: QM/MM with missing FF parameters
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19762] Ru slab optimization
Lakshmi Anil
- [CP2K-user] [CP2K:19763] Ru slab optimization
Lucas Lodeiro
- [CP2K-user] [CP2K:19763] The minimum workstation requirement
Aswathi J
- [CP2K-user] [CP2K:19764] Ru slab optimization
Lakshmi Anil
- [CP2K-user] [CP2K:19766] Re: Charge localized optimization
Marcella Iannuzzi
- [CP2K-user] [CP2K:19767] Re: PBC Calculation
Muhammad Saleh
- [CP2K-user] [CP2K:19768] Printing stress tensor from an existing trajectory
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19769] Re: NPT metadynamics?
André Borrfors
- [CP2K-user] [CP2K:19770] help: Full_kinetic not available for semi-empirical methods
Alexandria Setiono
- [CP2K-user] [CP2K:19770] Printing stress tensor from an existing trajectory
Krack Matthias
- [CP2K-user] [CP2K:19771] Correct TIP3P parameters
Krack Matthias
- [CP2K-user] [CP2K:19773] Spin contamination of excited states in open-shell system
'Jun Ye' via cp2k
- [CP2K-user] [CP2K:19774] Printing stress tensor from an existing trajectory
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19775] Correct TIP3P parameters
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19775] Printing stress tensor from an existing trajectory
Krack Matthias
- [CP2K-user] [CP2K:19777] Printing stress tensor from an existing trajectory
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19778] Band structure for DFT + U
Ashley Dickson
- [CP2K-user] [CP2K:19778] Band structure for DFT + U
Krack Matthias
- [CP2K-user] [CP2K:19780] Re: PBC Calculation
K.AK
- [CP2K-user] [CP2K:19780] Re: PBC Calculation
K.AK
- [CP2K-user] [CP2K:19781] MOF PBC caluculation
K.AK
- [CP2K-user] [CP2K:19782] Open position as a CP2K developer
Frederick Stein
- [CP2K-user] [CP2K:19783] TMC and parallel run of the energy input file
W. L.
- [CP2K-user] [CP2K:19784] Cons. Qty for different ensembles + Pressure fluctuation
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19784] Cons. Qty for different ensembles + Pressure fluctuation
Krack Matthias
- [CP2K-user] [CP2K:19785] Print Hamiltonian matrix in xTB calculations
Jürg Hutter
- [CP2K-user] [CP2K:19787] Cons. Qty for different ensembles + Pressure fluctuation
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19788] Cons. Qty for different ensembles + Pressure fluctuation
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19788] Cons. Qty for different ensembles + Pressure fluctuation
Jürg Hutter
- [CP2K-user] [CP2K:19789] help: Full_kinetic not available for semi-empirical methods
Jürg Hutter
- [CP2K-user] [CP2K:19790] Cons. Qty for different ensembles + Pressure fluctuation
Krack Matthias
- [CP2K-user] [CP2K:19792] Cons. Qty for different ensembles + Pressure fluctuation
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19793] Cons. Qty for different ensembles + Pressure fluctuation
Krack Matthias
- [CP2K-user] [CP2K:19793] Print Hamiltonian matrix in xTB calculations
mshakiba.k... at gmail.com
- [CP2K-user] [CP2K:19795] Cons. Qty for different ensembles + Pressure fluctuation
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19795] Cons. Qty for different ensembles + Pressure fluctuation
Krack Matthias
- [CP2K-user] [CP2K:19797] G vector not found
'Logan Ritter' via cp2k
- [CP2K-user] [CP2K:19798] حبوب اجهاض في السعوديه 00971553429899
Jeremy Shurtleff
- [CP2K-user] [CP2K:19799] Re: حبوب اجهاض في السعوديه 00971553429899
Jeremy Shurtleff
- [CP2K-user] [CP2K:19800] Re: UAE - اعلان | - حبوب الإجهاض في الصيدليات؟ سايتوتك في الامارات حبوب الاجهاض للبيع في الامارات 00971553429899
John S. Hein
- [CP2K-user] [CP2K:19801] Cons. Qty for different ensembles + Pressure fluctuation
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19801] Cons. Qty for different ensembles + Pressure fluctuation
Krack Matthias
- [CP2K-user] [CP2K:19802] Boundary thermostat
Ashley Dickson
- [CP2K-user] [CP2K:19803] Cons. Qty for different ensembles + Pressure fluctuation
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19803] Correct band gap for semiconductor slab (with vacuum)
Dobromir A Kalchevski
- [CP2K-user] [CP2K:19803] Correct band gap for semiconductor slab (with vacuum)
Martin Konôpka
- [CP2K-user] [CP2K:19804] Boundary thermostat
Krack Matthias
- [CP2K-user] [CP2K:19804] Re: G vector not found
'Logan Ritter' via cp2k
- [CP2K-user] [CP2K:19805] Re: QATAR - 00971553429899 سايتوتك 200 الأصلي
John S. Hein
- [CP2K-user] [CP2K:19806] Boundary thermostat
Ashley Dickson
- [CP2K-user] [CP2K:19806] Re: UAE - 00971553429899 حبوب تنزل الجنين من الصيدلية
John S. Hein
- [CP2K-user] [CP2K:19807] Correct band gap for semiconductor slab (with vacuum)
Dobromir A Kalchevski
- [CP2K-user] [CP2K:19808] revPBE0 stuck on the force calculation
yl z
- [CP2K-user] [CP2K:19809] gpu support for FIST module in cp2k
jiaming li
- [CP2K-user] [CP2K:19809] gpu support for FIST module in cp2k
Krack Matthias
- [CP2K-user] [CP2K:19811] Relevant Issues Regarding Temperature Control in Second-Generation CPMD
rongz ma
- [CP2K-user] [CP2K:19812] Abstract CV
Saurabh Negi
- [CP2K-user] [CP2K:19813] Re: Relevant Issues Regarding Temperature Control in Second-Generation CPMD
Marcella Iannuzzi
- [CP2K-user] [CP2K:19814] Re: Abstract CV
Marcella Iannuzzi
- [CP2K-user] [CP2K:19814] revPBE0 stuck on the force calculation
Jürg Hutter
- [CP2K-user] [CP2K:19815] Re: G vector not found
Jürg Hutter
- [CP2K-user] [CP2K:19816] Spin contamination of excited states in open-shell system
Jürg Hutter
- [CP2K-user] [CP2K:19818] Periodit TD-DFT calculation failing : CPASSERT Failed
Maxime Hodée
- [CP2K-user] [CP2K:19818] Periodit TD-DFT calculation failing : CPASSERT Failed
Jürg Hutter
- [CP2K-user] [CP2K:19820] Periodit TD-DFT calculation failing : CPASSERT Failed
Maxime Hodée
- [CP2K-user] [CP2K:19821] Cutoff radius with HSE06 functional
Laura Fuchs
- [CP2K-user] [CP2K:19822] revPBE0 stuck on the force calculation
yl z
- [CP2K-user] [CP2K:19823] Problems in `GEO_OPT` of FeS (Mackinawite) Slab
Ardalan Hayatifar
- [CP2K-user] [CP2K:19824] Re: Problems in `GEO_OPT` of FeS (Mackinawite) Slab
Станислав Бачурин
- [CP2K-user] [CP2K:19825] Re: Problems in `GEO_OPT` of FeS (Mackinawite) Slab
Ardalan Hayatifar
- [CP2K-user] [CP2K:19826] Re: Problems in `GEO_OPT` of FeS (Mackinawite) Slab
Станислав Бачурин
- [CP2K-user] [CP2K:19827] Re: Problems in `GEO_OPT` of FeS (Mackinawite) Slab
Ardalan Hayatifar
- [CP2K-user] [CP2K:19828] Re: Problems in `GEO_OPT` of FeS (Mackinawite) Slab
Станислав Бачурин
- [CP2K-user] [CP2K:19829] parameters section in libxc
KENNETH MEI
- [CP2K-user] [CP2K:19830] Re: Problems in `GEO_OPT` of FeS (Mackinawite) Slab
Ardalan Hayatifar
- [CP2K-user] [CP2K:19831] DFT+U warnings
Gupta Dhananjay
- [CP2K-user] [CP2K:19831] revPBE0 stuck on the force calculation
yl z
- [CP2K-user] [CP2K:19833] Re: parameters section in libxc
Frederick Stein
- [CP2K-user] [CP2K:19834] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?
Mikhail Povarnitsyn
- [CP2K-user] [CP2K:19835] DFT+U warnings
Krack Matthias
- [CP2K-user] [CP2K:19835] Mostafa Abedi e-mail + help with neural network potential
Marco Gallo
- [CP2K-user] [CP2K:19837] Generate CUBE files after AIMD run is complete?
Pulkit Joshi
- [CP2K-user] [CP2K:19838] Cons. Qty for different ensembles + Pressure fluctuation
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19839] Re: Generate CUBE files after AIMD run is complete?
André Borrfors
- [CP2K-user] [CP2K:19840] Cons. Qty for different ensembles + Pressure fluctuation
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19841] The treatment of atom mass in the mixing force_evals calculation
Xu Wang
- [CP2K-user] [CP2K:19842] Cons. Qty for different ensembles + Pressure fluctuation
Krack Matthias
- [CP2K-user] [CP2K:19842] Free energy surface
Saurabh Negi
- [CP2K-user] [CP2K:19843] Cons. Qty for different ensembles + Pressure fluctuation
Krack Matthias
- [CP2K-user] [CP2K:19845] Cons. Qty for different ensembles + Pressure fluctuation
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19846] Free-Energy and UMBRELLA_INTEGRATION in CP2k
Bero Gol
- [CP2K-user] [CP2K:19846] Re: The treatment of atom mass in the mixing force_evals calculation
Marcella Iannuzzi
- [CP2K-user] [CP2K:19847] DFT+U warnings
Jürg Hutter
- [CP2K-user] [CP2K:19849] Re: AIMD; Massive thermostats with constraints are impossible!
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19850] dftd3
Станислав Бачурин
- [CP2K-user] [CP2K:19850] Fwd: Free energy surface
Saurabh Negi
- [CP2K-user] [CP2K:19852] cp2k input for semiemperical
Saurabh Negi
- [CP2K-user] [CP2K:19853] Cons. Qty for different ensembles + Pressure fluctuation
Léon Luntadila Lufungula
- [CP2K-user] [CP2K:19854] General question on the SPLINE parameters in MD simulations
Siyu Bu
- [CP2K-user] [CP2K:19855] Re: Mostafa Abedi e-mail + help with neural network potential
Muhammad Saleh
- [CP2K-user] [CP2K:19856] About the Dirichlet boundary
Lakshmi Anil
- [CP2K-user] [CP2K:19857] Bond break off after optimization
Quadri Olakunle Adewuyi
- [CP2K-user] [CP2K:19858] Metal-oxide surfaces with polymer monomer units considering PBC
Victor Nazarychev
- [CP2K-user] [CP2K:19859] Re: About the Dirichlet boundary
Marcella Iannuzzi
- [CP2K-user] [CP2K:19860] General question on the SPLINE parameters in MD simulations
Jürg Hutter
- [CP2K-user] [CP2K:19860] PROJECT-RESTART.kp error during cell optimization
Maxime Hodée
- [CP2K-user] [CP2K:19861] dftd3
Jürg Hutter
- [CP2K-user] [CP2K:19863] dftd3
Станислав Бачурин
- [CP2K-user] [CP2K:19863] dftd3
Jürg Hutter
- [CP2K-user] [CP2K:19864] Re: About the Dirichlet boundary
Lakshmi Anil
- [CP2K-user] [CP2K:19866] Re: About the Dirichlet boundary
Marcella Iannuzzi
- [CP2K-user] [CP2K:19866] Re: About the Dirichlet boundary
Lakshmi Anil
Last message date:
Wed Jan 31 20:11:18 UTC 2024
Archived on: Wed Jan 31 20:11:31 UTC 2024
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