October 2020 Archives by date

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Starting: Thu Oct 1 08:51:17 UTC 2020
Ending: Sat Oct 31 19:10:37 UTC 2020
Messages: 160

• [CP2K-user] Printing the Dipole moment of a trajectory   Matt W
• [CP2K-user] [CP2K:13977] CP2K M06-2X water energy lower vs Other program   mdsi... at gmail.com
• [CP2K-user] Hartree Potential in Terms of AO Matrix   Jason Gray
• [CP2K-user] [CP2K:13992] Hartree Potential in Terms of AO Matrix   hut... at chem.uzh.ch
• [CP2K-user] How to choose orbital transformation (OT) method and geometry optimizer.   HB H
• [CP2K-user] How to choose orbital transformation (OT) method and geometry optimizer.   Marcella Iannuzzi
• [CP2K-user] [CP2K:13995] How to choose orbital transformation (OT) method and geometry optimizer.   Sun Peng
• [CP2K-user] [CP2K:13996] How to choose orbital transformation (OT) method and geometry optimizer.   HB H
• [CP2K-user] SIRIUS + magnetic   W. Lai
• [CP2K-user] Printing the Dipole moment of a trajectory   Ignacio Suárez Martín
• [CP2K-user] Error about input file   冬tlyer
• [CP2K-user] [CP2K:14000] Error about input file   HB H
• [CP2K-user] [CP2K:14000] Error about input file   fa... at gmail.com
• [CP2K-user] [CP2K:14002] Error about input file   冬tlyer
• [CP2K-user] cp2k-7.1 compilation error   h... at gmail.com
• [CP2K-user] Unexpected decomposition of molecules during AIMD   冬tlyer
• [CP2K-user] [CP2K:14005] Unexpected decomposition of molecules during AIMD   HB H
• [CP2K-user] [CP2K:14005] Unexpected decomposition of molecules during AIMD   冬tlyer
• [CP2K-user] [CP2K:14006] Unexpected decomposition of molecules during AIMD   HB H
• [CP2K-user] Is SCRF in cp2k Onsager model?   wabeck
• [CP2K-user] post-doc position opening soon   Luca
• [CP2K-user] [CP2K:13993] Hartree Potential in Terms of AO Matrix   Jason Gray
• [CP2K-user] Some questions on vibrational analysis   aza... at gmail.com
• [CP2K-user] Keeping track of the dipole moment along MD trajectory.   Ignacio Suárez Martín
• [CP2K-user] How to set the fineness of the cube files mesh?   msha... at gmail.com
• [CP2K-user] Installation issues with PGI (Nvidia) compiler   Conrad Hillairet
• [CP2K-user] Error in compilation with tool chain script   fa... at gmail.com
• [CP2K-user] [CP2K:14016] Installation issues with PGI (Nvidia) compiler   Tiziano Müller
• [CP2K-user] [CP2K:14016] Installation issues with PGI (Nvidia) compiler   Conrad Hillairet
• [CP2K-user] Compilation issues with the Arm Compiler for Linux   Conrad Hillairet
• [CP2K-user] How to set the fineness of the cube files mesh?   Vladimir Rybkin
• [CP2K-user] Error in compilation with tool chain script   sumit agrawal
• [CP2K-user] How to set the fineness of the cube files mesh?   msha... at gmail.com
• [CP2K-user] How to set the fineness of the cube files mesh?   Vladimir Rybkin
• [CP2K-user] How to set the fineness of the cube files mesh?   msha... at gmail.com
• [CP2K-user] How to print the molecular orbitals in vectorized format?   msha... at gmail.com
• [CP2K-user] [CP2K:14017] Re: Error in compilation with tool chain script   sumit agrawal
• [CP2K-user] [CP2K:14017] Re: Error in compilation with tool chain script   fa... at gmail.com
• [CP2K-user] Shift of the X-ray Emission Spectra   mp... at gmail.com
• [CP2K-user] MOLOPT basis set for Pt with 10 electrons   Sun Geng
• [CP2K-user] Hi...while instaling cp2k via cygwin getting error   vasanth kumar
• [CP2K-user] How to correctly define region of thermostat?   Nam Tran
• [CP2K-user] DFT+U KPOINTS   Bram Van der Linden
• [CP2K-user] [CP2K:14032] DFT+U KPOINTS   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14029] Hi...while instaling cp2k via cygwin getting error   Amir Said
• [CP2K-user] [CP2K:14033] Hi...while instaling cp2k via cygwin getting error   sumit agrawal
• [CP2K-user] [CP2K:14034] Hi...while instaling cp2k via cygwin getting error   Krack Matthias (PSI)
• [CP2K-user] Is Micro Switch A Detector Switch?   James Yuan
• [CP2K-user] [CP2K:14038] Hi...while instaling cp2k via cygwin getting error   sumit agrawal
• [CP2K-user] [CP2K:14036] Hi...while instaling cp2k via cygwin getting error   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14035] Hi...while instaling cp2k via cygwin getting error   vasanth kumar
• [CP2K-user] [CP2K:13989] CP2K output for ELI-D calculation   Vasyl Stotskyi
• [CP2K-user] [CP2K:14039] Hi...while instaling cp2k via cygwin getting error   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14041] Hi...while instaling cp2k via cygwin getting error   sumit agrawal
• [CP2K-user] [CP2K:14042] Hi...while instaling cp2k via cygwin getting error   vasanth kumar
• [CP2K-user] [CP2K:14042] Hi...while instaling cp2k via cygwin getting error   Krack Matthias (PSI)
• [CP2K-user] Temperature output of Langevin molecular dynamics   Nam Tran
• [CP2K-user] [CP2K:14047] Temperature output of Langevin molecular dynamics   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14035] Hi...while instaling cp2k via cygwin getting error   sumit agrawal
• [CP2K-user] GGA based surface science   sum... at gmail.com
• [CP2K-user] [CP2K:14043] Hi...while instaling cp2k via cygwin getting error   sumit agrawal
• [CP2K-user] GGA based surface science   Travis
• [CP2K-user] [CP2K:13993] Hartree Potential in Terms of AO Matrix   Jason Gray
• [CP2K-user] How get squared MO-cubes?   Lucas Lodeiro
• [CP2K-user] How get squared MO-cubes?   Travis
• [CP2K-user] [CP2K:14053] Re: How get squared MO-cubes?   Lucas Lodeiro
• [CP2K-user] Cubecruncher Make error   sum... at gmail.com
• [CP2K-user] How to start the calculation   sumit agrawal
• [CP2K-user] CINEB memory usage is too high   yulei wang
• [CP2K-user] Cubecruncher Make error   Travis
• [CP2K-user] What Is The Role of Micro Switch In HVAC Applications?   James Yuan
• [CP2K-user] Biasing volume via PLUMED   Tom Braeckevelt
• [CP2K-user] Force calculation in CELL_OPT vs MD   mar... at gmail.com
• [CP2K-user] Read in cell abc with PDB   mdsi... at gmail.com
• [CP2K-user] [CP2K:14060] Force calculation in CELL_OPT vs MD   Krack Matthias (PSI)
• [CP2K-user] Can RMSD be used as a constraint CV ?   Adams ke
• [CP2K-user] Units of AO matrices and Efield Intensity   Jason Gray
• [CP2K-user] [CP2K:14060] Force calculation in CELL_OPT vs MD   mar... at gmail.com
• [CP2K-user] [CP2K:14065] Force calculation in CELL_OPT vs MD   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14065] Force calculation in CELL_OPT vs MD   mar... at gmail.com
• [CP2K-user] [CP2K:14045] Hi...while instaling cp2k via cygwin getting error   vasanth kumar
• [CP2K-user] non-zero Hirschfeld total charge   Katarina S.
• [CP2K-user] [CP2K:14067] Hi...while instaling cp2k via cygwin getting error   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14069] non-zero Hirschfeld total charge   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14071] How to make coordinate file   Vasyl Stotskyi
• [CP2K-user] [CP2K:14073] How to make coordinate file   Vasyl Stotskyi
• [CP2K-user] [CP2K:14074] How to make coordinate file   Lucas Lodeiro
• [CP2K-user] How to make coordinate file   sumit agrawal
• [CP2K-user] [CP2K:14072] How to make coordinate file   sumit agrawal
• [CP2K-user] [CP2K:14074] How to make coordinate file   sumit agrawal
• [CP2K-user] [CP2K:14074] How to make coordinate file   Travis
• [CP2K-user] [CP2K:14078] How to make coordinate file   Travis
• [CP2K-user] [CP2K:14029] Hi...while instaling cp2k via cygwin getting error   Amir Said
• [CP2K-user] [CP2K:14078] How to make coordinate file   sumit agrawal
• [CP2K-user] [CP2K:14080] How to make coordinate file   sumit agrawal
• [CP2K-user] [CP2K:14029] Hi...while instaling cp2k via cygwin getting error   Travis
• [CP2K-user] How to set the initial molecular velocity？   冬tlyer
• [CP2K-user] Question about CELL_OPT   Monu Joy
• [CP2K-user] [CP2K:14084] Question about CELL_OPT   Thomas Kühne
• [CP2K-user] [CP2K:14085] Question about CELL_OPT   Monu Joy
• [CP2K-user] [CP2K:14069] non-zero Hirschfeld total charge   Katarina S.
• [CP2K-user] How to do a correct TDDFPT   hamid Mehdipour
• [CP2K-user] [CP2K:14088] How to make coordinate file   Lucas Lodeiro
• [CP2K-user] [CP2K:14080] How to make coordinate file   sumit agrawal
• [CP2K-user] [CP2K:14090] How to make coordinate file   sumit agrawal
• [CP2K-user] M_functions alanine tutorial   Daniel Burns
• [CP2K-user] Question about running Si7Ge.inp under "How to run calculations like Quantum ESPRESSO"   Jae Eun Lee
• [CP2K-user] issures when installing cp2k-7.1 toolchain: ./scripts/install_metis.sh: line 11: /usr/bin/rm: Argument list too long   Gaoyong Liu
• [CP2K-user] Question about running Si7Ge.inp under "How to run calculations like Quantum ESPRESSO"   Jae Eun Lee
• [CP2K-user] [CP2K:14095] issures when installing cp2k-7.1 toolchain: ./scripts/install_metis.sh: line 11: /usr/bin/rm: Argument list too long   Tiziano Müller
• [CP2K-user] [CP2K:14095] issures when installing cp2k-7.1 toolchain: ./scripts/install_metis.sh: line 11: /usr/bin/rm: Argument list too long   Gaoyong Liu
• [CP2K-user] Compiler Errors - make (archs from installer) terminates   Sean Bradley
• [CP2K-user] QMMM of Hydrolysis Recation   Daniel Burns
• [CP2K-user] Print total DOS?   Nicholas Winner
• [CP2K-user] “SIGSEGV: Segmentation fault” when running CP2K-7.1 ff_match   Gaoyong Liu
• [CP2K-user] [CP2K:14099] Compiler Errors - make (archs from installer) terminates   Tiziano Müller
• [CP2K-user] [CP2K:14101] Print total DOS?   Tiziano Müller
• [CP2K-user] [CP2K:14101] Print total DOS?   Krack Matthias (PSI)
• [CP2K-user] is GPW used when some author gave no special info?   jt... at gmail.com
• [CP2K-user] is GPW used when some author gave no special info?   Marcella Iannuzzi
• [CP2K-user] [CP2K:14101] Print total DOS?   Marcella Iannuzzi
• [CP2K-user] How to set the initial molecular velocity？   Marcella Iannuzzi
• [CP2K-user] [CP2K:14109] Re: How to set the initial molecular velocity？   Krack Matthias (PSI)
• [CP2K-user] is GPW used when some author gave no special info?   jt... at gmail.com
• [CP2K-user] [CP2K:14101] Print total DOS?   Nicholas Winner
• [CP2K-user] [CP2K:14099] Compiler Errors - make (archs from installer) terminates   Sean Bradley
• [CP2K-user] [CP2K:14099] Compiler Errors - make (archs from installer) terminates   Sean Bradley
• [CP2K-user] “SIGSEGV: Segmentation fault” when running CP2K-7.1 ff_match   Gaoyong Liu
• [CP2K-user] SCF convergence issues   Ryan Rogers
• [CP2K-user] FFT library FFTW3 is not available ....   vasanth kumar
• [CP2K-user] [CP2K:14116] FFT library FFTW3 is not available ....   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14117] FFT library FFTW3 is not available ....   vasanth kumar
• [CP2K-user] [CP2K:14118] FFT library FFTW3 is not available ....   Krack Matthias (PSI)
• [CP2K-user] PM6 wrong atom in population analysis   Stanislav Šimko
• [CP2K-user] Band Gap Error for substituted compounds   AFRID MAZHAR SHIRSEKAR
• [CP2K-user] Band Gap Error for substituted compounds   Nicholas Winner
• [CP2K-user] Band Gap Error for substituted compounds   AFRID MAZHAR SHIRSEKAR
• [CP2K-user] [CP2K:14121] PM6 wrong atom in population analysis   hut... at chem.uzh.ch
• [CP2K-user] Band Gap Error for substituted compounds   Nicholas Winner
• [CP2K-user] [CP2K:14119] FFT library FFTW3 is not available ....   vasanth kumar
• [CP2K-user] [CP2K:14126] FFT library FFTW3 is not available ....   Krack Matthias (PSI)
• [CP2K-user] Band Gap Error for substituted compounds   AFRID MAZHAR SHIRSEKAR
• [CP2K-user] Bulk phase vibrational spectra   sumit agrawal
• [CP2K-user] CP2K SCCS-WARNING in qs_mo_occupation.F:510   dr... at gmail.com
• [CP2K-user] CP2K SCCS-WARNING in qs_mo_occupation.F:510   Sun Geng
• [CP2K-user] MIX_CL_TRUNC + ADMM in cp2k development branch   Nicholas Winner
• [CP2K-user] [CP2K:14129] Bulk phase vibrational spectra   Lucas Lodeiro
• [CP2K-user] Bulk phase vibrational spectra   Travis
• [CP2K-user] [CP2K:13794] Re: Regarding GPU version   Jörg Saßmannshausen
• [CP2K-user] [CP2K:13794] Re: Regarding GPU version   Alfio Lazzaro
• [CP2K-user] segmentation fault core dumped (MD run stops)   Javad Shirani
• [CP2K-user] [CP2K:14137] Re: Regarding GPU version   Jörg Saßmannshausen
• [CP2K-user] CP2K SCCS-WARNING in qs_mo_occupation.F:510   dr... at gmail.com
• [CP2K-user] SCF convergence issues   Ryan Rogers
• [CP2K-user] Reading in E-field   Rashid Rafeek V Valappil
• [CP2K-user] Reading in E-field   gr... at gmail.com
• [CP2K-user] Reading in E-field   Matt W
• [CP2K-user] Steered Molecular Dynamics   Dev Rana
• [CP2K-user] KIND Error   Daniel Burns
• [CP2K-user] KIND Error   Matt W

Last message date: Sat Oct 31 19:10:37 UTC 2020
Archived on: Thu Mar 3 11:47:46 UTC 2022

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