May 2018 Archives by date

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Starting: Tue May 1 13:33:35 UTC 2018
Ending: Thu May 31 16:24:13 UTC 2018
Messages: 122

• [CP2K:10184] Re: rewrite cp2k cube file for Henkelman's code   David T
• [CP2K:10234] Re: spin polarised calculation with MOF-74   Fernan Saiz
• [CP2K:10236] Re: rewrite cp2k cube file for Henkelman's code   Ada Sedova
• [CP2K:10236] Re: rewrite cp2k cube file for Henkelman's code   Ada Sedova
• [CP2K:10236] Re: rewrite cp2k cube file for Henkelman's code   Matt W
• Cut-off problrm   simin pahlavi
• [CP2K:10240] Re: rewrite cp2k cube file for Henkelman's code   Ada Sedova
• [CP2K:10240] Re: rewrite cp2k cube file for Henkelman's code   Matt W
• Cut-off problrm   Matt W
• [CP2K:10243] Re: rewrite cp2k cube file for Henkelman's code   Ada Sedova
• cp2k 5.1 developer version install   Alfio Lazzaro
• Unable to link ELPA201705 : Intel(R) Xeon(R) CPU E5, intel 2017.4.196 compiler   ganta.pra... at gmail.com
• Unable to link ELPA201705 : Intel(R) Xeon(R) CPU E5, intel 2017.4.196 compiler   Alfio Lazzaro
• Unable to link ELPA201705 : Intel(R) Xeon(R) CPU E5, intel 2017.4.196 compiler   ganta.pra... at gmail.com
• Choosing parameters in CP2K   simin pahlavi
• Cut-off problrm   simin pahlavi
• ELPA speed-up with Intel-compiled code   Jerry Tanoury
• MD melting problem   4985... at qq.com
• [CP2K:10253] MD melting problem   Josip Lovrić
• Energy jumps in initial phase of BFGS convergence   Eduard Elias
• ELPA speed-up with Intel-compiled code   Alfio Lazzaro
• Energy jumps in initial phase of BFGS convergence   Matt W
• MD melting problem   Matt W
• [CP2K:10253] MD melting problem   4985... at qq.com
• cp2k 5.1 developer version install   kushal ramakrishna
• MD melting problem   4985... at qq.com
• cp2k 5.1 developer version install   Alfio Lazzaro
• MD melting problem   Matt W
• MD melting problem   jie wu
• [CP2K:10259] MD melting problem   Josip Lovrić
• ELPA speed-up with Intel-compiled code   Jerry Tanoury
• [CP2K:10266] Re: ELPA speed-up with Intel-compiled code   hut... at chem.uzh.ch
• libint error for HFX (error: CP2K and libint were compiled with different LIBINT_MAX_AM)   Daniele Fontanari
• ROKS with DIAGONALIZATION and MIXING   Xiaoming Wang
• [CP2K:10259] MD melting problem   jie wu
• [CP2K:10259] MD melting problem   jie wu
• [CP2K:10271] MD melting problem   Josip Lovrić
• [CP2K:10269] ROKS with DIAGONALIZATION and MIXING   Krack Matthias (PSI)
• [CP2K:10271] MD melting problem   jie wu
• [CP2K:10266] Re: ELPA speed-up with Intel-compiled code   Nico Holmberg
• [CP2K:10266] Re: ELPA speed-up with Intel-compiled code   Jerry Tanoury
• [CP2K:10269] ROKS with DIAGONALIZATION and MIXING   Xiaoming Wang
• [CP2K:10277] ROKS with DIAGONALIZATION and MIXING   Krack Matthias (PSI)
• [CP2K:10277] ROKS with DIAGONALIZATION and MIXING   Xiaoming Wang
• CSVR timecon value   Ada Sedova
• Orbital Transformation   Sudip Das
• BLYP water: recommended XC_DERIV and XC_SMOOTH_RHO smoothing   Oliver Gittus
• libint error for HFX (error: CP2K and libint were compiled with different LIBINT_MAX_AM)   Alfio Lazzaro
• [CP2K:10268] libint error for HFX (error: CP2K and libint were compiled with different LIBINT_MAX_AM)   Tiziano Müller
• [CP2K:10268] libint error for HFX (error: CP2K and libint were compiled with different LIBINT_MAX_AM)   Daniele Fontanari
• Grimme Dispersion with SCC DFTB   Jan-Niclas Luy
• Problem in DFTB with files from DFTB.org   Jan-Niclas Luy
• [CP2K:10286] Grimme Dispersion with SCC DFTB   hut... at chem.uzh.ch
• [CP2K:10286] Grimme Dispersion with SCC DFTB   Jan-Niclas Luy
• [CP2K:10289] Grimme Dispersion with SCC DFTB   hut... at chem.uzh.ch
• [CP2K:10289] Grimme Dispersion with SCC DFTB   Jan-Niclas Luy
• structure file of pmma   Vikas Sharma
• Error in GW: Self-consistent quasi-particle solution not found   Jan-Niclas Luy
• RT propagation and SCCS   Samuel Andermatt
• Error in GW: Self-consistent quasi-particle solution not found   Jan Wilhelm
• structure file of pmma   Matt W
• MO coefficients not normalized?   Dan_M
• MO coefficients not normalized?   Matt W
• MO coefficients not normalized?   Dan_M
• [CP2K:10298] Re: MO coefficients not normalized?   Krack Matthias (PSI)
• [CP2K:10298] Re: MO coefficients not normalized?   Dan_M
• [CP2K:10300] Re: MO coefficients not normalized?   Krack Matthias (PSI)
• [CP2K:10300] Re: MO coefficients not normalized?   Dan_M
• [CP2K:10302] Re: MO coefficients not normalized?   Krack Matthias (PSI)
• [CP2K:10302] Re: MO coefficients not normalized?   Dan_M
• [CP2K:10302] Re: MO coefficients not normalized?   Matt W
• [CP2K:10305] Re: MO coefficients not normalized?   Krack Matthias (PSI)
• [CP2K:10305] Re: MO coefficients not normalized?   Dan_M
• [CP2K:10305] Re: MO coefficients not normalized?   Dan_M
• Calculating Wannier Center Spread?   dr.bra... at gmail.com
• DENSITY_FITTING   Alex
• Raman spectra   samala nagaprasad reddy
• DENSITY_FITTING   Alex
• basis set generation in CP2K   ningz... at gmail.com
• TDDFPT and Oscillator strength   Yifei Shi
• TDDFPT and Oscillator strength   Matt W
• CP2K User Tutorial on Computational Spectroscopy   Thomas Kühne
• Gromacs96 topology   Alejandro Ramos
• Hints for a better convergence with transition metals   Henrique Junior
• Raman spectra   Yingchun Zhang
• [QM/MM] The understanding of QM/MM method implemented in CP2K.   Xiaohui Yang
• cp2k 5.1 developer version install   kushal ramakrishna
• cp2k 5.1 developer version install   Alfio Lazzaro
• Geometry Optimization of ADP   Raghav
• PARAMETRIZATION PBESOL not recognized   Alex
• PARAMETRIZATION PBESOL not recognized   polla... at gmail.com
• GCC 8 and BLAS/LAPACK   Anton Kudelin
• Define occupation in CP2K   ningz... at gmail.com
• Define occupation in CP2K   Yingchun Zhang
• Geometry Optimization of ADP   Yingchun Zhang
• Restarting PIMD / PIGLET   Kamil
• Define occupation in CP2K   Matt W
• GCC 8 and BLAS/LAPACK   Alfio Lazzaro
• problem with cp2k parallel version   stph... at gmail.com
• [CP2K:10331] Re: Define occupation in CP2K   Zhi Ning
• Restarting PIMD / PIGLET   Vladimir Rybkin
• problem with cp2k parallel version   Alfio Lazzaro
• problem with cp2k parallel version   stph... at gmail.com
• problem with cp2k parallel version   Alfio Lazzaro
• [CP2K:10331] Re: Define occupation in CP2K   Matt W
• CPASSERT error with reftraj   Rahul verma
• [CP2K:10340] CPASSERT error with reftraj   hut... at chem.uzh.ch
• [CP2K:10340] CPASSERT error with reftraj   Rahul verma
• transition dipole moment   Xiaoming Wang
• The band structure of graphene does not coincide with benchmark   Tianshu Jiang in Beijing
• values of the bias in simulating STM images   eft rsd
• SCF does not converge in calculation of defects in bulk silicon   Tianshu Jiang in Beijing
• SCF does not converge in calculation of defects in bulk silicon   Tianshu Jiang in Beijing
• SCF does not converge in calculation of defects in bulk silicon   Matt W
• Dispersion correction for semi-empirical methods (PM6)   Jan-Niclas Luy
• DDAP charges   Alex
• Novel atom types in CHARMM force field - QM/MM MD case   Dawid das
• [CP2K:10351] Novel atom types in CHARMM force field - QM/MM MD case   Rizwan Nabi
• [CP2K:10349] Dispersion correction for semi-empirical methods (PM6)   hut... at chem.uzh.ch
• [CP2K:10343] transition dipole moment   hut... at chem.uzh.ch
• [CP2K:10343] transition dipole moment   Xiaoming Wang
• [CP2K:10351] Novel atom types in CHARMM force field - QM/MM MD case   Dawid das

Last message date: Thu May 31 16:24:13 UTC 2018
Archived on: Thu Mar 3 11:47:41 UTC 2022

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