April 2018 Archives by thread

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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
  - [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 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
    - 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
    - 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
    - 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
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
- Apparently not possible to get Wannier centers and Lowdin charges during Ehrenfest MD ? Matt W
how to compile CP2K in ubuntu celio angel
- how to compile CP2K in ubuntu Tianshu Jiang in Beijing
  - how to compile CP2K in ubuntu Alfio Lazzaro
- how to compile CP2K in ubuntu celio angel
- how to compile CP2K in ubuntu celio angel
  - how to compile CP2K in ubuntu Alfio Lazzaro
cp2k4.1 install on centos6.5 tears... at gmail.com
- cp2k4.1 install on centos6.5 tears... at gmail.com
  - cp2k4.1 install on centos6.5 Alfio Lazzaro
    - cp2k4.1 install on centos6.5 zhenrong li
    - cp2k4.1 install on centos6.5 Alfio Lazzaro
- cp2k4.1 install on centos6.5 zhenrong li
  - cp2k4.1 install on centos6.5 Alfio Lazzaro
CC2AI Registration Open: Computational Chemistry meets Artificial Intelligence Murat Kılıç
total time of restarted job eft rsd
SCF ITERARTIONS NOT CONVERGING GEO OPT H2O Kavita
- SCF ITERARTIONS NOT CONVERGING GEO OPT H2O Matt W
how to implement coulombic subtraction in Morse potential zuohen... at gmail.com
FIST - Morse coulombic subtraction and Genpot Funtion units zuohen... at gmail.com
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
provide data directory with pre-compiled Leopold Talirz
- [CP2K:10178] provide data directory with pre-compiled Krack Matthias (PSI)
Constraints in geometry optimization meierh... at gmail.com
- Constraints in geometry optimization Marcella Iannuzzi
- Constraints in geometry optimization meierh... at gmail.com
Problems with minimum energy pathways calculated by the graph.popt tool. René Schliemann
rewrite cp2k cube file for Henkelman's code Ada Sedova
- rewrite cp2k cube file for Henkelman's code Matt W
  - [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
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
Cell Optimization of triclinic cell Aniruddha Dive
- Cell Optimization of triclinic cell Matt W
  - Cell Optimization of triclinic cell Aniruddha Dive
combine ab initio with implicit solvent Xiaoliu
- combine ab initio with implicit solvent Vladimir Rybkin
  - combine ab initio with implicit solvent Xiaoliu
    - combine ab initio with implicit solvent Vladimir Rybkin
    - combine ab initio with implicit solvent Xiaoliu
    - combine ab initio with implicit solvent polla... at gmail.com
    - combine ab initio with implicit solvent Xiaoliu
CC2AI: Abstract Submission Deadline Extended Murat Kılıç
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
DO_RAMAN with gga mottarello
- DO_RAMAN with gga Matt W
  - DO_RAMAN with gga mottarello
Printing COLVAR initial value meierh... at gmail.com
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
    - Cut-off problrm Matt W
    - Cut-off problrm simin pahlavi
    - [CP2K:10213] Re: Cut-off problrm Ari Paavo Seitsonen
    - Cut-off problrm simin pahlavi
    - Cut-off problrm Matt W
- Cut-off problrm simin pahlavi
SEED IN AIMD simin pahlavi
Spin polarised calculation for bulk iron (16 atoms) Unmesh Mondal
- [CP2K:10218] Spin polarised calculation for bulk iron (16 atoms) Tiziano Müller
coordinate output of CP2K simin pahlavi
NPT calculation on CP2K simin pahlavi
RT propagation and SCCS Luca
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
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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