February 2022 Archives by subject

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Starting: Tue Feb 1 07:45:34 UTC 2022
Ending: Mon Feb 28 21:15:41 UTC 2022
Messages: 112

• [CP2K-user] [CP2K:16537] Re: Prevent Cell Geometry/Vectors From Changing   ASSIDUO Network
• [CP2K-user] [CP2K:16538] Re: Prevent Cell Geometry/Vectors From Changing   fabia... at gmail.com
• [CP2K-user] [CP2K:16538] Re: Prevent Cell Geometry/Vectors From Changing   Lenard Carroll
• [CP2K-user] [CP2K:16540] & BS and RESP   Gayathri Vijayakumar
• [CP2K-user] [CP2K:16541] QM/MM- out of memory   ışılay öztürk
• [CP2K-user] [CP2K:16541] QM/MM- out of memory   Fatih Ertinaz
• [CP2K-user] [CP2K:16543] CPASSERT failed issue   Zac Smith
• [CP2K-user] [CP2K:16544] QM/MM- out of memory   ışılay öztürk
• [CP2K-user] [CP2K:16544] Re: IR spectm for NaCl under PBC   Victor Volkov
• [CP2K-user] [CP2K:16546] Restart run. Help wanted.   z sh
• [CP2K-user] [CP2K:16547] Expecting %FORMAT. Not found! Abort reading of AMBER topology file!   Andy Danian Zapata Escobar
• [CP2K-user] [CP2K:16547] Expecting %FORMAT. Not found! Abort reading of AMBER topology file!   Andy Danian Zapata Escobar
• [CP2K-user] [CP2K:16548] Re: Expecting %FORMAT. Not found! Abort reading of AMBER topology file!   Andy Danian Zapata Escobar
• [CP2K-user] [CP2K:16549] *** WARNING in qs_scf_post_gpw.F:446 :: Print MO Cubes not implemented *** *** for k-point calculations!! *** *** WARNING in qs_scf_post_gpw.F:538 :: Localization and MO related *** *** output not impleme   Ly Li
• [CP2K-user] [CP2K:16550] cell optimization strange values of the a, b, c vectors   Jonathan Campeggio
• [CP2K-user] [CP2K:16551] Re: cell optimization strange values of the a, b, c vectors   Marcella Iannuzzi
• [CP2K-user] [CP2K:16552] Re: *** WARNING in qs_scf_post_gpw.F:446 :: Print MO Cubes not implemented *** *** for k-point calculations!! *** *** WARNING in qs_scf_post_gpw.F:538 :: Localization and MO related *** *** output not impleme   Marcella Iannuzzi
• [CP2K-user] [CP2K:16552] Re: cell optimization strange values of the a, b, c vectors   Jonathan Campeggio
• [CP2K-user] [CP2K:16554] Re: *** WARNING in qs_scf_post_gpw.F:446 :: Print MO Cubes not implemented *** *** for k-point calculations!! *** *** WARNING in qs_scf_post_gpw.F:538 :: Localization and MO related *** *** output not impleme   Ly Li
• [CP2K-user] [CP2K:16554] Re: CPASSERT failed issue   Marcella Iannuzzi
• [CP2K-user] [CP2K:16555] Re: cell optimization strange values of the a, b, c vectors   Jonathan Campeggio
• [CP2K-user] [CP2K:16557] How to use ECP potential in FORCE_EVAL   Eugene
• [CP2K-user] [CP2K:16558] Re: CPASSERT failed issue   Zac Smith
• [CP2K-user] [CP2K:16559] How to use ECP potential in FORCE_EVAL   hutter at chem.uzh.ch
• [CP2K-user] [CP2K:16559] Re: How to use ECP potential in FORCE_EVAL   Eugene
• [CP2K-user] [CP2K:16561] How to use ECP potential in FORCE_EVAL   Eugene
• [CP2K-user] [CP2K:16562] Hydrogen Bond Dynamics using CP2K   'ANJANA V M' via cp2k
• [CP2K-user] [CP2K:16563] CP2K temporary files location   Jishnu Narayanan S J
• [CP2K-user] [CP2K:16563] How to use ECP potential in FORCE_EVAL   hutter at chem.uzh.ch
• [CP2K-user] [CP2K:16564] Cell vectors/box lengths in BOMD NPT simulation.   Niharendu Choudhury
• [CP2K-user] [CP2K:16566] Cell vectors/box lengths in BOMD NPT simulation.   Niharendu Choudhury
• [CP2K-user] [CP2K:16567] Re: Cell vectors/box lengths in BOMD NPT simulation.   Marcella Iannuzzi
• [CP2K-user] [CP2K:16568] How to use ECP potential in FORCE_EVAL   Eugene
• [CP2K-user] [CP2K:16568] Re: Cell vectors/box lengths in BOMD NPT simulation.   Niharendu Choudhury
• [CP2K-user] [CP2K:16570] Re: Cell vectors/box lengths in BOMD NPT simulation.   Marcella Iannuzzi
• [CP2K-user] [CP2K:16571] half-harmonic potential for constraint   Emma Rossi
• [CP2K-user] [CP2K:16572] cp2k -turkey- TRUBA   ışılay öztürk
• [CP2K-user] [CP2K:16572] CP2K vs Gaussian   Najmeh Zahabi
• [CP2K-user] [CP2K:16574] Re: CP2K vs Gaussian   ma455... at gmail.com
• [CP2K-user] [CP2K:16575] cp2k installation with not-default modules of PLUMED   Ivan Gladich
• [CP2K-user] [CP2K:16576] Re: half-harmonic potential for constraint   Marcella Iannuzzi
• [CP2K-user] [CP2K:16577] Re: CP2K vs Gaussian   Najmeh Zahabi
• [CP2K-user] [CP2K:16578] Is Sn4+ NMR possible to compute?   Victor Volkov
• [CP2K-user] [CP2K:16579] if GWP+GAWP admixing possible?   Victor Volkov
• [CP2K-user] [CP2K:16580] Basis Set Combination for Oxygen Atoms in Solid and Gas Phase   john el berch
• [CP2K-user] [CP2K:16580] if GWP+GAWP admixing possible?   hutter at chem.uzh.ch
• [CP2K-user] [CP2K:16582] Electronic Structure Calculation   'ANJANA V M' via cp2k
• [CP2K-user] [CP2K:16583] Geometry optimization-Job terminated with error   Najmeh Zahabi
• [CP2K-user] [CP2K:16583] if GWP+GAWP admixing possible?   Victor Volkov
• [CP2K-user] [CP2K:16585] specification in the NMR example   Victor Volkov
• [CP2K-user] [CP2K:16586] BSSE-free interaction energy strange value   Jonathan Campeggio
• [CP2K-user] [CP2K:16587] Re: BSSE-free interaction energy strange value   Marcella Iannuzzi
• [CP2K-user] [CP2K:16588] Re: specification in the NMR example   Marcella Iannuzzi
• [CP2K-user] [CP2K:16588] Re: specification in the NMR example   Victor Volkov
• [CP2K-user] [CP2K:16590] EXTERNAL_POTENTIAL   Бранислав Миловановић
• [CP2K-user] [CP2K:16591] molden file with the information of unoccupied orbitals   Leili Rassouli
• [CP2K-user] [CP2K:16591] SCCS error   Hasan Al-Mahayni
• [CP2K-user] [CP2K:16593] molden file with the information of unoccupied orbitals   Krack Matthias (PSI)
• [CP2K-user] [CP2K:16593] Re: CP2K vs Gaussian   ma455... at gmail.com
• [CP2K-user] [CP2K:16594] SCCS error   Krack Matthias (PSI)
• [CP2K-user] [CP2K:16596] AIMD Simulation of water   Niharendu Choudhury
• [CP2K-user] [CP2K:16596] molden file with the information of unoccupied orbitals   Leili Rassouli
• [CP2K-user] [CP2K:16598] Re: CP2K vs Gaussian   Najmeh Zahabi
• [CP2K-user] [CP2K:16599] [CP2K] change (Cu+1) 11 valence electrons to 10 valence electrons   Zac Smith
• [CP2K-user] [CP2K:16600] Re: AIMD Simulation of water   Ivan Gladich
• [CP2K-user] [CP2K:16601] Err about sirius_MOD_sirius_option   钟璨宇
• [CP2K-user] [CP2K:16601] Re: CP2K vs Gaussian   hutter at chem.uzh.ch
• [CP2K-user] [CP2K:16603] Error from LOCALIZE with CRAZY   'Maximilian Becker' via cp2k
• [CP2K-user] [CP2K:16604] Re: CP2K vs Gaussian   Najmeh Zahabi
• [CP2K-user] [CP2K:16605] Adding core density to valence density in CUBE file   Eugene
• [CP2K-user] [CP2K:16606] Re: CP2K vs Gaussian   Najmeh Zahabi
• [CP2K-user] [CP2K:16607] How to optimized PEDOT in cp2k   Najmeh Zahabi
• [CP2K-user] [CP2K:16608] NMR: isotope: case 119Sn   Victor Volkov
• [CP2K-user] [CP2K:16609] Re: How to optimized PEDOT in cp2k   Marcella Iannuzzi
• [CP2K-user] [CP2K:16610] Re: AIMD Simulation of water   Niharendu Choudhury
• [CP2K-user] [CP2K:16611] TIP4P/2005f implementation   mayank... at gmail.com
• [CP2K-user] [CP2K:16612] Re: TRAVIS for IR spectra   Sam Broderick
• [CP2K-user] [CP2K:16613] Lennard-Jones Potential   'ANJANA V M' via cp2k
• [CP2K-user] [CP2K:16614] Re: half-harmonic potential for constraint   Emma Rossi
• [CP2K-user] [CP2K:16615] Cell Optimization using Stress Tensor of SCAN Functional   robinz... at gmail.com
• [CP2K-user] [CP2K:16616] WARNING in qs_scf.F:576 :: SCF run NOT converged   Najmeh Zahabi
• [CP2K-user] [CP2K:16617] Point charges to simulate an electric field?   Бранислав Миловановић
• [CP2K-user] [CP2K:16618] Re: Point charges to simulate an electric field?   Matt Watkins
• [CP2K-user] [CP2K:16619] Re: EXTERNAL_POTENTIAL   Matt Watkins
• [CP2K-user] [CP2K:16620] Re: EXTERNAL_POTENTIAL   Бранислав Миловановић
• [CP2K-user] [CP2K:16621] PM6 method for Zn-MOF-74?   Binquan Luan
• [CP2K-user] [CP2K:16622] Orbital Density   Sam Broderick
• [CP2K-user] [CP2K:16623] Re: Point charges to simulate an electric field?   Бранислав Миловановић
• [CP2K-user] [CP2K:16624] Problem in GAPW all-electron calculation   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:16624] Re: IR spectrum. Help wanted.   Sam Broderick
• [CP2K-user] [CP2K:16626] Orbital Density   Sam Broderick
• [CP2K-user] [CP2K:16626] Re: Problem in GAPW all-electron calculation   Бранислав Миловановић
• [CP2K-user] [CP2K:16627] IR spectrum. Help wanted.   Thomas Kühne
• [CP2K-user] [CP2K:16627] Re: IR spectrum. Help wanted.   Sam Broderick
• [CP2K-user] [CP2K:16627] WARNING in qs_scf.F:576 :: SCF run NOT converged   Thomas Kühne
• [CP2K-user] [CP2K:16630] cp2k   DSCCC3
• [CP2K-user] [CP2K:16631] Fix the angles (between the vectors A, B and C) of cell when NPT   zhouk... at gmail.com
• [CP2K-user] [CP2K:16632] MPI Distributed Memory   Simon Bilodeau
• [CP2K-user] [CP2K:16633] Spin polarization and multiplicity in H-abstraction on a SiC surface where total magnetic moment changes   Senja Ramakers
• [CP2K-user] [CP2K:16634] IR spectrum. Help wanted.   Sam Broderick
• [CP2K-user] [CP2K:16635] Lennard-Jones Potential   Thomas Kühne
• [CP2K-user] [CP2K:16635] Re: Spin polarization and multiplicity in H-abstraction on a SiC surface where total magnetic moment changes   Marcella Iannuzzi
• [CP2K-user] [CP2K:16636] cp2k   Thomas Kühne
• [CP2K-user] [CP2K:16638] Skipping wannier center for inner oribtals   Raghvender
• [CP2K-user] [CP2K:16639] Al2O3: Negative gapped with CP2K?   Nicholas Winner
• [CP2K-user] [CP2K:16639] Al2O3: Negative gapped with CP2K?   S Ling
• [CP2K-user] [CP2K:16641] CPASSERT failed motion/*thermostat/thermostat_utils.F:1910   '李云健' via cp2k
• [CP2K-user] [CP2K:16642] Re: Point charges to simulate an electric field?   Бранислав Миловановић
• [CP2K-user] [CP2K:16643] cell optimization symmetry   Mozhdeh Mohammadpour
• [CP2K-user] [CP2K:16644] Weird movement of Pt (fcc 111) layers with one OH radical on top   GENG YUAN
• [CP2K-user] [CP2K:16645] Re: Weird movement of Pt (fcc 111) layers with one OH radical on top   Marcella Iannuzzi
• [CP2K-user] [CP2K:16646] Re: Weird movement of Pt (fcc 111) layers with one OH radical on top   GENG YUAN

Last message date: Mon Feb 28 21:15:41 UTC 2022
Archived on: Thu Mar 3 11:47:49 UTC 2022

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