December 2021 Archives by subject

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Starting: Wed Dec 1 06:44:33 UTC 2021
Ending: Fri Dec 31 20:24:27 UTC 2021
Messages: 110

• [CP2K-user] [CP2K:16323] SCF cycle energy going crazy in QM/MM cal with hybrids   Kushagra Agrawal
• [CP2K-user] [CP2K:16324] Convergence problems on a B3LYP geometry optimisation of an heme group   salome.ll... at gmail.com
• [CP2K-user] [CP2K:16325] Re: Availability of cp2k docker image   Ole Schütt
• [CP2K-user] [CP2K:16326] Error message: Setting the ELPA real_kernel failed   Kaiyuan Yao
• [CP2K-user] [CP2K:16327] Install on SGE Cluster w CentOS   Sebastian Muraru
• [CP2K-user] [CP2K:16328] Re: Install on SGE Cluster w CentOS   Sebastian Muraru
• [CP2K-user] [CP2K:16329] How to set coordination in colvar   lei wan
• [CP2K-user] [CP2K:16330] Re: Availability of cp2k docker image   'Rohit Dhariwal' via cp2k
• [CP2K-user] [CP2K:16331] Setting up QM/MM system   Moser Mario
• [CP2K-user] [CP2K:16332] Convergence issue   ma455... at gmail.com
• [CP2K-user] [CP2K:16332] PBC problem   kj43 tem
• [CP2K-user] [CP2K:16333] Convergence issue   Martin Konôpka
• [CP2K-user] [CP2K:16333] Re: PBC problem   kj43 tem
• [CP2K-user] [CP2K:16335] CPASSERT failed   Gibu George
• [CP2K-user] [CP2K:16336] Re: Setting up QM/MM system   Moser Mario
• [CP2K-user] [CP2K:16337] Convergence issue   ma455... at gmail.com
• [CP2K-user] [CP2K:16337] Convergence issue   Martin Konôpka
• [CP2K-user] [CP2K:16339] Convergence issue   ma455... at gmail.com
• [CP2K-user] [CP2K:16340] Convergence issue   ma455... at gmail.com
• [CP2K-user] [CP2K:16341] CELL_OPT was suspended?   Yanyan Zhang
• [CP2K-user] [CP2K:16342] Convergence issue   Martin Konôpka
• [CP2K-user] [CP2K:16342] Re: CELL_OPT was suspended?   ma455... at gmail.com
• [CP2K-user] [CP2K:16344] Re: CELL_OPT was suspended?   Yanyan Zhang
• [CP2K-user] [CP2K:16345] Re: CELL_OPT was suspended?   ma455... at gmail.com
• [CP2K-user] [CP2K:16346] Re: CELL_OPT was suspended?   Yanyan Zhang
• [CP2K-user] [CP2K:16347] QM/MM RESULTS   ışılay öztürk
• [CP2K-user] [CP2K:16347] Re: Install on SGE Cluster w CentOS   Sebastian Muraru
• [CP2K-user] [CP2K:16348] Error message   Moser Mario
• [CP2K-user] [CP2K:16348] Error system   Moser Mario
• [CP2K-user] [CP2K:16349] Convergence issue   ma455... at gmail.com
• [CP2K-user] [CP2K:16349] Error message   Fabian Ducry
• [CP2K-user] [CP2K:16349] Problem with rVV10 vdW   huy pham
• [CP2K-user] [CP2K:16350] Problem with rVV10 vdW   Fabian Ducry
• [CP2K-user] [CP2K:16351] QM/MM RESULTS   Fabian Ducry
• [CP2K-user] [CP2K:16353] Problem with rVV10 vdW   huy pham
• [CP2K-user] [CP2K:16354] Error message   Moser Mario
• [CP2K-user] [CP2K:16355] MD failure   Oğuzcan Taneroğlu
• [CP2K-user] [CP2K:16356] QM/MM RESULTS   ışılay öztürk
• [CP2K-user] [CP2K:16357] Is the GPU version cp2k slower?   Yanyan Zhang
• [CP2K-user] [CP2K:16358] Reflective wall during MD   mdsimula... at gmail.com
• [CP2K-user] [CP2K:16359] Re: Is the GPU version cp2k slower?   Ole Schütt
• [CP2K-user] [CP2K:16360] Re: Convergence problems on a B3LYP geometry optimisation of an heme group   mdsimula... at gmail.com
• [CP2K-user] [CP2K:16361] Re: CPASSERT failed   mdsimula... at gmail.com
• [CP2K-user] [CP2K:16362] Re: Is the GPU version cp2k slower?   Yanyan Zhang
• [CP2K-user] [CP2K:16363] Error message   Moser Mario
• [CP2K-user] [CP2K:16363] inconsistency of polarizability between numberical can analytical calculation   yl z
• [CP2K-user] [CP2K:16363] Regarding the XYZ file analysis   'Omkar Singh.' via cp2k
• [CP2K-user] [CP2K:16364] How to eliminate these warnings in GW calculations   dylan chen
• [CP2K-user] [CP2K:16365] How can I found a example for BSE calculations?   dylan chen
• [CP2K-user] [CP2K:16366] inconsistency of polarizability between numberical can analytical calculation   hutter at chem.uzh.ch
• [CP2K-user] [CP2K:16366] Re: Install on SGE Cluster w CentOS   Sebastian Muraru
• [CP2K-user] [CP2K:16367] How can I found a example for BSE calculations?   hutter at chem.uzh.ch
• [CP2K-user] [CP2K:16369] How can I found a example for BSE calculations?   dylan chen
• [CP2K-user] [CP2K:16370] Re: CP2K/SIRIUS magnetic moment   Anton Kozhevnikov
• [CP2K-user] [CP2K:16371] Re: Reflective wall during MD   Marcella Iannuzzi
• [CP2K-user] [CP2K:16372] Problems Running NEB   ASSIDUO Network
• [CP2K-user] [CP2K:16372] Problems Running NEB   Fabian Ducry
• [CP2K-user] [CP2K:16373] Error message   Fabian Ducry
• [CP2K-user] [CP2K:16374] Problems Running NEB   Lenard Carroll
• [CP2K-user] [CP2K:16376] What's the "CPASSERT failed" meaning   Yanyan Zhang
• [CP2K-user] [CP2K:16377] Re: What's the "CPASSERT failed" meaning   fabia... at gmail.com
• [CP2K-user] [CP2K:16378] Basis Set Superposition Error + MULTIPLICITY stuck calculation   Ivan Gladich
• [CP2K-user] [CP2K:16379] Energy overflow after installing memory stick   simon Louis
• [CP2K-user] [CP2K:16380] Basis Set Superposition Error + MULTIPLICITY stuck calculation   Krack Matthias (PSI)
• [CP2K-user] [CP2K:16380] Re: Energy overflow after installing memory stick   simon Louis
• [CP2K-user] [CP2K:16381] Re: CP2K/SIRIUS magnetic moment   Martin Konôpka
• [CP2K-user] [CP2K:16382] Basis Set Superposition Error + MULTIPLICITY stuck calculation   Ivan Gladich
• [CP2K-user] [CP2K:16384] How to make sure my molecules stay in the initially give cell in a CP2K simulation?   Bence Baranyi
• [CP2K-user] [CP2K:16384] How to make sure my molecules stay in the initially given cell in a CP2K simulation?   Bence Baranyi
• [CP2K-user] [CP2K:16384] How to make sure my molecules stay in the initially given cell in a CP2K simulation?   Thomas Kühne
• [CP2K-user] [CP2K:16386] How can I change the reaction temperature in ab initio calculation(DFT)?   wabeck
• [CP2K-user] [CP2K:16387] Mn spinel: spin and SCI   Victor Volkov
• [CP2K-user] [CP2K:16388] Mn spinel: spin and SCI   hutter at chem.uzh.ch
• [CP2K-user] [CP2K:16388] Segmentation Fault during Force Matching   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:16389] Mn spinel: spin and SCI   Victor Volkov
• [CP2K-user] [CP2K:16390] Mn spinel: spin and SCI   Victor Volkov
• [CP2K-user] [CP2K:16392] change of Ensemble in MD run   egbertchang
• [CP2K-user] [CP2K:16393] it does not converge for scf when the external two electrons are confined to the surface by CDFT   '陈果' via cp2k
• [CP2K-user] [CP2K:16394] cp2k/8.2 and TD-DFT restart   Mohamed Madjet
• [CP2K-user] [CP2K:16395] most likely, a bug of CP2K   windru... at gmail.com
• [CP2K-user] [CP2K:16395] NEL values for Tb atom   RUPESH TIWARI
• [CP2K-user] [CP2K:16395] Re: cp2k/8.2 and TD-DFT restart   Mohamed Madjet
• [CP2K-user] [CP2K:16396] Re: cp2k/8.2 and TD-DFT restart   Anna Hehn
• [CP2K-user] [CP2K:16397] Error message   Moser Mario
• [CP2K-user] [CP2K:16397] Wrong Cell Parameters When Optimizing BaTiO3 Unit Cell   毛瑞麟
• [CP2K-user] [CP2K:16397] Wrong Cell Parameters When Optimizing BaTiO3 Unit Cell   Thomas Kühne
• [CP2K-user] [CP2K:16398] change of Ensemble in MD run   Thomas Kühne
• [CP2K-user] [CP2K:16400] what is the unit for IR intensity using normal mode analysis in cp2k?   fyya... at gmail.com
• [CP2K-user] [CP2K:16401] band structure inconsistent with pdos results   Yao zhang
• [CP2K-user] [CP2K:16401] what is the unit for IR intensity using normal mode analysis in cp2k?   Fangyong Yan
• [CP2K-user] [CP2K:16403] Negative Hirshfeld charges of metal atoms given by calculation   Yike Huang
• [CP2K-user] [CP2K:16404] Negative Hirshfeld charges of metal atoms given by calculation   Thomas Kühne
• [CP2K-user] [CP2K:16404] Wrong Cell Parameters When Optimizing BaTiO3 Unit Cell   Rylin Mao
• [CP2K-user] [CP2K:16406] Negative Hirshfeld charges of metal atoms given by calculation   Yike Huang
• [CP2K-user] [CP2K:16407] Unknown Element kind   bharat poudel
• [CP2K-user] [CP2K:16408] CP2K not converging   Ketong Shao
• [CP2K-user] [CP2K:16408] pbe0 and Si(100) surface   Matthias Kick
• [CP2K-user] [CP2K:16408] Re: Error in print &molecular_dipoles under &LOCALIZE in cp2k   钱洁
• [CP2K-user] [CP2K:16409] Large value of IASD   Gayathri Vijayakumar
• [CP2K-user] [CP2K:16410] CECAM School on QM/MM Approaches for Biochemistry, Lausanne, May 16th-20th 2022   Ari Paavo Seitsonen
• [CP2K-user] [CP2K:16411] surface dipole correction:applicability/universality   Victor Volkov
• [CP2K-user] [CP2K:16412] Re: Large value of IASD   Marcella Iannuzzi
• [CP2K-user] [CP2K:16413] Re: surface dipole correction:applicability/universality   Marcella Iannuzzi
• [CP2K-user] [CP2K:16413] Re: surface dipole correction:applicability/universality   Victor Volkov
• [CP2K-user] [CP2K:16415] How to accurately calculate the band structure of Silicon   zhang swing
• [CP2K-user] [CP2K:16416] Wrong Cell Parameters When Optimizing BaTiO3 Unit Cell   fabia... at gmail.com
• [CP2K-user] [CP2K:16417] Error in Allocating Memory   Moe El
• [CP2K-user] [CP2K:16417] Spin density error   RUPESH TIWARI
• [CP2K-user] [CP2K:16418] Re: Spin density error   RUPESH TIWARI
• [CP2K-user] [CP2K:16420] B97GRIMME vs B97_GRIMME   mdsimula... at gmail.com

Last message date: Fri Dec 31 20:24:27 UTC 2021
Archived on: Thu Mar 3 11:47:49 UTC 2022

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