April 2018 Archives by date

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Starting: Sun Apr 1 12:24:08 UTC 2018
Ending: Mon Apr 30 17:57:40 UTC 2018
Messages: 106

DFT+U calculation problems Xiaohui Yang
[CP2K:10136] DFT+U calculation problems Krack Matthias (PSI)
[CP2K:10136] DFT+U calculation problems Xiaohui Yang
CP2K Intel Compiler Build Issues Hans Pabst
CP2K Intel Compiler Build Issues Zeke P
QMMM: Does QM periodic in XYZ require mandatory WALLS in my case? ganta.pra... at gmail.com
Problem with QMMM simulation: MM H2O too close to QM NH3. stclair
Some problem during compiling cp2k-4.1 using intel compiler Tianshu Jiang in Beijing
[CP2K:10143] Some problem during compiling cp2k-4.1 using intel compiler Iain Bethune - UKRI STFC
QMMM - MM atom as link atom to two QM atoms? ganta.pra... at gmail.com
Apparently not possible to get Wannier centers and Lowdin charges during Ehrenfest MD ? Dan_M
Some problem during compiling cp2k-4.1 using intel compiler Alfio Lazzaro
[CP2K:10143] Some problem during compiling cp2k-4.1 using intel compiler Tianshu Jiang in Beijing
Some problem during compiling cp2k-4.1 using intel compiler Tianshu Jiang in Beijing
Some problem during compiling cp2k-4.1 using intel compiler Tianshu Jiang in Beijing
Some problem during compiling cp2k-4.1 using intel compiler Alfio Lazzaro
Some problem during compiling cp2k-4.1 using intel compiler Tianshu Jiang in Beijing
Some problem during compiling cp2k-4.1 using intel compiler Tianshu Jiang in Beijing
how to compile CP2K in ubuntu celio angel
how to compile CP2K in ubuntu Tianshu Jiang in Beijing
Some problem during compiling cp2k-4.1 using intel compiler Alfio Lazzaro
how to compile CP2K in ubuntu Alfio Lazzaro
cp2k4.1 install on centos6.5 tears... at gmail.com
CC2AI Registration Open: Computational Chemistry meets Artificial Intelligence Murat Kılıç
cp2k4.1 install on centos6.5 tears... at gmail.com
how to compile CP2K in ubuntu celio angel
how to compile CP2K in ubuntu celio angel
Some problem during compiling cp2k-4.1 using intel compiler Tianshu Jiang in Beijing
total time of restarted job eft rsd
cp2k4.1 install on centos6.5 Alfio Lazzaro
how to compile CP2K in ubuntu Alfio Lazzaro
cp2k4.1 install on centos6.5 zhenrong li
cp2k4.1 install on centos6.5 Alfio Lazzaro
SCF ITERARTIONS NOT CONVERGING GEO OPT H2O Kavita
SCF ITERARTIONS NOT CONVERGING GEO OPT H2O Matt W
Apparently not possible to get Wannier centers and Lowdin charges during Ehrenfest MD ? Matt W
Some problem during compiling cp2k-4.1 using intel compiler Tianshu Jiang in Beijing
how to implement coulombic subtraction in Morse potential zuohen... at gmail.com
FIST - Morse coulombic subtraction and Genpot Funtion units zuohen... at gmail.com
Some problem during compiling cp2k-4.1 using intel compiler Alfio Lazzaro
Transition State CP2K Gerard pareras niell
CP2K compile error Yifei Shi
CP2K compile error Alfio Lazzaro
CP2k HSE06 TDDFPT Andres Ortega
CP2k HSE06 TDDFPT Matt W
Some problem during compiling cp2k-4.1 using intel compiler Tianshu Jiang in Beijing
provide data directory with pre-compiled Leopold Talirz
Constraints in geometry optimization meierh... at gmail.com
Problems with minimum energy pathways calculated by the graph.popt tool. René Schliemann
[CP2K:10178] provide data directory with pre-compiled Krack Matthias (PSI)
Constraints in geometry optimization Marcella Iannuzzi
rewrite cp2k cube file for Henkelman's code Ada Sedova
rewrite cp2k cube file for Henkelman's code Matt W
Arsenic Basis set and psuedopotentials data GTH + PADE Vikas Sharma
Arsenic Basis set and psuedopotentials data GTH + PADE Matt W
Arsenic Basis set and psuedopotentials data GTH + PADE Vikas Sharma
[CP2K:10184] Re: rewrite cp2k cube file for Henkelman's code Ada Sedova
[CP2K:10184] Re: rewrite cp2k cube file for Henkelman's code Matt W
[CP2K:10189] Re: rewrite cp2k cube file for Henkelman's code Ada Sedova
Cell Optimization of triclinic cell Aniruddha Dive
Cell Optimization of triclinic cell Matt W
Constraints in geometry optimization meierh... at gmail.com
combine ab initio with implicit solvent Xiaoliu
CC2AI: Abstract Submission Deadline Extended Murat Kılıç
combine ab initio with implicit solvent Vladimir Rybkin
Modification to the implementation of the dimer method Jaap Louwen
Fwd: Us congress hearing of maan alsaan Money laundry قضية الكونغجرس لغسيل الأموال للمليادير معن الصانع Hash L
Cell Optimization of triclinic cell Aniruddha Dive
DO_RAMAN with gga mottarello
DO_RAMAN with gga Matt W
Printing COLVAR initial value meierh... at gmail.com
DO_RAMAN with gga mottarello
RT_propagation fails with hybrids Ivan Infante
Cut-off problrm simin pahlavi
Cut-off problrm Matt W
Cut-off problrm simin pahlavi
Cut-off problrm simin pahlavi
Cut-off problrm Matt W
Cut-off problrm simin pahlavi
SEED IN AIMD simin pahlavi
Cut-off problrm Matt W
Cut-off problrm simin pahlavi
[CP2K:10213] Re: Cut-off problrm Ari Paavo Seitsonen
combine ab initio with implicit solvent Xiaoliu
cp2k4.1 install on centos6.5 zhenrong li
cp2k4.1 install on centos6.5 Alfio Lazzaro
Spin polarised calculation for bulk iron (16 atoms) Unmesh Mondal
combine ab initio with implicit solvent Vladimir Rybkin
coordinate output of CP2K simin pahlavi
NPT calculation on CP2K simin pahlavi
combine ab initio with implicit solvent Xiaoliu
combine ab initio with implicit solvent polla... at gmail.com
RT propagation and SCCS Luca
[CP2K:10218] Spin polarised calculation for bulk iron (16 atoms) Tiziano Müller
combine ab initio with implicit solvent Xiaoliu
cp2k 5.1 developer version install kushal ramakrishna
CP2K collaboration wanted William Tao
Problem in DFTB with files from DFTB.org Jan-Niclas Luy
The basis set generation in CP2K ningz... at gmail.com
Reminder: CC2AI abstract submission deadline is TODAY Murat Kılıç
Cut-off problrm simin pahlavi
Cut-off problrm simin pahlavi
Cut-off problrm Matt W
spin polarised calculation with MOF-74 Fernan Saiz
spin polarised calculation with MOF-74 Matt W
[CP2K:10234] Re: spin polarised calculation with MOF-74 Rizwan Nabi

Last message date: Mon Apr 30 17:57:40 UTC 2018
Archived on: Thu Mar 3 11:47:41 UTC 2022

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