2010 Archives by author

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Starting: Wed Jan 6 10:11:25 CET 2010
Ending: Tue Dec 28 15:10:04 CET 2010
Messages: 212

• [DFTB-Plus-User] about compiling the dftb+,thanks!   Postnikov Andrei
• [DFTB-Plus-User] Cannot Compile dftb-plus!   Bálint Aradi
• [DFTB-Plus-User] Test doesn't work well.   Bálint Aradi
• [DFTB-Plus-User] questions about DFTB+   Bálint Aradi
• [DFTB-Plus-User] Compilation error   Bálint Aradi
• [DFTB-Plus-User] about compiling the dftb+,thanks!   Bálint Aradi
• [DFTB-Plus-User] about geom.out.xyz   Bálint Aradi
• [DFTB-Plus-User] Convergence issues?   Bálint Aradi
• [DFTB-Plus-User] Pressure (stress tensor)   Bálint Aradi
• [DFTB-Plus-User] Vibrational Spectrum question   Bálint Aradi
• [DFTB-Plus-User] Time Dependent DFTB   Bálint Aradi
• [DFTB-Plus-User] DFTB+ 1.1 release candidate   Bálint Aradi
• [DFTB-Plus-User] Unable to obtain the Slater-Koster files   Bálint Aradi
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 28, Issue 8   Bálint Aradi
• [DFTB-Plus-User] Possible rounding error in charges.bin   Bálint Aradi
• [DFTB-Plus-User] DFTB+ 1.1 release candidate   Bálint Aradi
• [DFTB-Plus-User] Running DFTB+ on Ibm-multicores   Bálint Aradi
• [DFTB-Plus-User] DFTB+ 1.1 release candidate   Bálint Aradi
• [DFTB-Plus-User] Utility to represent MD results   Bálint Aradi
• [DFTB-Plus-User] Possible bug, stress tensor and vibrational modes   Bálint Aradi
• [DFTB-Plus-User] MD analysis   Bálint Aradi
• [DFTB-Plus-User] basis set   Bálint Aradi
• [DFTB-Plus-User] Partial DOS   Bálint Aradi
• [DFTB-Plus-User] a problem in version 4   Bálint Aradi
• [DFTB-Plus-User] DFTB+ 1.1 release candidate   Bálint Aradi
• [DFTB-Plus-User] Failure in diagonalisation   Bálint Aradi
• [DFTB-Plus-User] restarting MD   Bálint Aradi
• [DFTB-Plus-User] Cl-skf   Bálint Aradi
• [DFTB-Plus-User] Energy problem about H2 and H2O   Bálint Aradi
• [DFTB-Plus-User] Failure in diagonalisation   Bálint Aradi
• [DFTB-Plus-User] need help about convergence of SCC-calculation   Bálint Aradi
• [DFTB-Plus-User] Dispersion and plots   Bálint Aradi
• [DFTB-Plus-User] compiling problem   Bálint Aradi
• [DFTB-Plus-User] Visualizing periodic systems   Bálint Aradi
• [DFTB-Plus-User] about compiling the dftb+   Bálint Aradi
• [DFTB-Plus-User] about param of Phosphate and sulfur   Bálint Aradi
• [DFTB-Plus-User] Atom projected DOS   Bálint Aradi
• [DFTB-Plus-User] Fwd: Regarding MD Run.   Bálint Aradi
• [DFTB-Plus-User] Fwd: Regarding MD Run.   Bálint Aradi
• [DFTB-Plus-User] Hydrogen deviation term   Bálint Aradi
• [DFTB-Plus-User] Failure to diagnalize subroutine , Non positive definite overlap   Bálint Aradi
• [DFTB-Plus-User] Failure in diagonalization   Bálint Aradi
• [DFTB-Plus-User] Compilation error   Bálint Aradi
• [DFTB-Plus-User] basis in waveplot   Bálint Aradi
• [DFTB-Plus-User] fail to compile dftb-plus   Bálint Aradi
• [DFTB-Plus-User] Help Bad results in testing binding energy and reaction energy of small molecules with DFTB+   Bálint Aradi
• [DFTB-Plus-User] .cube file   Bálint Aradi
• [DFTB-Plus-User] SCC calculations of Ni cluster is not converged   Bálint Aradi
• [DFTB-Plus-User] how to get the potential energy from MD output file   Bálint Aradi
• [DFTB-Plus-User] .cube file   Bálint Aradi
• [DFTB-Plus-User] Waveplot on Mac OS   Bálint Aradi
• [DFTB-Plus-User] Waveplot on Mac OS   Bálint Aradi
• [DFTB-Plus-User] Problems with Ni-Ni parameter set   Bálint Aradi
• [DFTB-Plus-User] .cube file   Bálint Aradi
• [DFTB-Plus-User] Waveplot parameters for sulfur   Bálint Aradi
• [DFTB-Plus-User] Vibrational spectra   Bálint Aradi
• [DFTB-Plus-User] Vibrational Spectrum question   David L. Azevedo
• [DFTB-Plus-User] How to obtain excited-states DOS   David L. Azevedo
• [DFTB-Plus-User] Slater-Koster parameter set for Si/P   Akin Budi
• [DFTB-Plus-User] Possible rounding error in charges.bin   Akin Budi
• [DFTB-Plus-User] Possible rounding error in charges.bin   Akin Budi
• [DFTB-Plus-User] Partial DOS   Akin Budi
• [DFTB-Plus-User] Vibrational spectra   Andrei Buin
• [DFTB-Plus-User] Vibrational spectra   Andrei Buin
• [DFTB-Plus-User] Vibrational spectra   Andrei Buin
• [DFTB-Plus-User] Vibrational spectra saga continued   Andrei Buin
• [DFTB-Plus-User] Vibrational spectra.   Andrei Buin
• [DFTB-Plus-User] Fixed Charge Question   Mandelle Danser
• [DFTB-Plus-User] Fixed Charge Question   Mandelle Danser
• [DFTB-Plus-User] Visualizing periodic systems   Mandelle Danser
• [DFTB-Plus-User] about zwitterionic Amino Acid   Reinaldo Pis Diez
• [DFTB-Plus-User] Help: Compilation error in DFTB+   Reinaldo Pis Diez
• [DFTB-Plus-User] Question about SK files for pair of elements   Reinaldo Pis Diez
• [DFTB-Plus-User] .cube file   Reinaldo Pis Diez
• [DFTB-Plus-User] how to get the potential energy from MD output file   Reinaldo Pis Diez
• [DFTB-Plus-User] Problems with Ni-Ni parameter set   Reinaldo Pis Diez
• [DFTB-Plus-User] Rotational DOF in gas phase MD   Manuel Dömer
• [DFTB-Plus-User] Rotational DOF in gas phase MD   Manuel Dömer
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 28, Issue 17   Ezgi Erdogan
• [DFTB-Plus-User] NPT simulation   Ran Friedman
• [DFTB-Plus-User] Issue with the stress tensor calculation in DFTB+ v.1.1   Goldman, Nir
• [DFTB-Plus-User] NPT simulation   Goldman, Nir
• [DFTB-Plus-User] Waveplot on Mac OS   Jhon W. González
• [DFTB-Plus-User] Waveplot on Mac OS   Jhon W. González
• [DFTB-Plus-User] Waveplot on Mac OS   Jhon W. González
• [DFTB-Plus-User] NPT simulation   Puja Goyal
• [DFTB-Plus-User] NPT simulation   Puja Goyal
• [DFTB-Plus-User] compiling problem   Gui Gui
• [DFTB-Plus-User] Ask for detail process on "DFTB+ first_calc"   Donghui Guo
• [DFTB-Plus-User] “dftb+: command not found”   Donghui Guo
• [DFTB-Plus-User] “dftb+: command not found”   Donghui Guo
• [DFTB-Plus-User] Utility to represent MD results   Ha, Tran Van
• [DFTB-Plus-User] Info regarding setting up MD calculations!   Ben Hourahine
• [DFTB-Plus-User] simulation of infrared spectrum   Ben Hourahine
• [DFTB-Plus-User] Regarding DFTB+ in parallel   Ben Hourahine
• [DFTB-Plus-User] Rotational DOF in gas phase MD   Ben Hourahine
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 27, Issue 7   Ben Hourahine
• [DFTB-Plus-User] How should I output GRADIENT, DIPOLE and so on...?   Ben Hourahine
• [DFTB-Plus-User] Fixed Charge Question   Ben Hourahine
• [DFTB-Plus-User] How should I output GRADIENT, DIPOLE and so on...?   Ben Hourahine
• [DFTB-Plus-User] initial charge   Ben Hourahine
• [DFTB-Plus-User] “dftb+: command not found”   Ben Hourahine
• [DFTB-Plus-User] Applying an electric field with periodic boundaries   Ben Hourahine
• [DFTB-Plus-User] Applying an electric field with periodic boundaries   Ben Hourahine
• [DFTB-Plus-User] CNT skf file?   Ben Hourahine
• [DFTB-Plus-User] Question about SK files for pair of elements   Ben Hourahine
• [DFTB-Plus-User] electric field in DFTB   Ben Hourahine
• [DFTB-Plus-User] Issue with the stress tensor calculation in DFTB+ v.1.1   Ben Hourahine
• [DFTB-Plus-User] NPT simulation   Ben Hourahine
• [DFTB-Plus-User] Vibrational spectra saga continued   Ben Hourahine
• [DFTB-Plus-User] Fixed Charge Question   Benjamin Hourahine
• [DFTB-Plus-User] DFTB+ stalled when outputing "Geometry converged"   Benjamin Hourahine
• [DFTB-Plus-User] Parallel version for Multicore CPU   Benjamin Hourahine
• [DFTB-Plus-User] DFTB+ 1.1 release candidate   Benjamin Hourahine
• [DFTB-Plus-User] Accelrys   Benjamin Hourahine
• [DFTB-Plus-User] Accelrys - Please disregard previous mail   Benjamin Hourahine
• [DFTB-Plus-User] Vibrational spectra   Benjamin Hourahine
• [DFTB-Plus-User] basis set   Jacek Jakowski
• [DFTB-Plus-User] Pressure (stress tensor)   Markus Kaukonen
• [DFTB-Plus-User] Vibrational Spectrum question   Markus Kaukonen
• [DFTB-Plus-User] skf file for S-F   Anne-Marie Kelterer
• [DFTB-Plus-User] skf file for S-F   Anne-Marie Kelterer
• [DFTB-Plus-User] Failure to diagnalize subroutine , Non positive definite overlap   Khalil, Rana Muhammad Arif (PG)
• [DFTB-Plus-User] Help: Compilation error in DFTB+   Debasis Koley
• [DFTB-Plus-User] need help about convergence of SCC-calculation   Lin Lai
• [DFTB-Plus-User] Bad results in testing binding energy and reaction energy of small molecules   Lin Lai
• [DFTB-Plus-User] Help Bad results in testing binding energy and reaction energy of small molecules with DFTB+   Lin Lai
• [DFTB-Plus-User] MD analysis   Quan Phung Manh
• [DFTB-Plus-User] MD analysis   Quan Phung Manh
• [DFTB-Plus-User] Regarding DFTB+ in parallel   Hegoi Manzano
• [DFTB-Plus-User] Regarding DFTB+ in parallel   Hegoi Manzano
• [DFTB-Plus-User] new release   Hegoi Manzano
• [DFTB-Plus-User] DFTB+ 1.1 release candidate   Hegoi Manzano
• [DFTB-Plus-User] Possible bug, stress tensor and vibrational modes   Hegoi Manzano
• [DFTB-Plus-User] Dispersion and plots   Hegoi Manzano
• [DFTB-Plus-User] Rotational DOF in gas phase MD   Victor Milman
• [DFTB-Plus-User] Parallel version for Multicore CPU   Tuoc Vu Ngoc
• [DFTB-Plus-User] Parallel version for Multicore CPU   Tuoc Vu Ngoc
• [DFTB-Plus-User] Compilation error   Christian Oppenländer
• [DFTB-Plus-User] Running DFTB+ on Ibm-multicores   Giovanni La Penna
• [DFTB-Plus-User] Running dftb+ 1.1 on Ibm sp6   Giovanni La Penna
• [DFTB-Plus-User] MD analysis   Giovanni La Penna
• [DFTB-Plus-User] restarting MD   Giovanni La Penna
• [DFTB-Plus-User] Visualizing periodic systems   Giovanni La Penna
• [DFTB-Plus-User] problems with charged systems   Christian Pomelli
• [DFTB-Plus-User] Failure in diagonalization   Christian Pomelli
• [DFTB-Plus-User] Applying an electric field with periodic boundaries   Ashwin Ramasubramaniam
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 32, Issue 3   Ashwin Ramasubramaniam
• [DFTB-Plus-User] Applying an electric field with periodic boundaries   Ashwin Ramasubramaniam
• [DFTB-Plus-User] Applying an electric field with periodic boundaries   Ashwin Ramasubramaniam
• [DFTB-Plus-User] Atom projected DOS   Ashwin Ramasubramaniam
• [DFTB-Plus-User] Problems with Ni-Ni parameter set   Ashwin Ramasubramaniam
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 36, Issue 1   Ashwin Ramasubramaniam
• [DFTB-Plus-User] Rotational DOF in gas phase MD   Ran Friedman, Biochemisches Inst.
• [DFTB-Plus-User] Rotational DOF in gas phase MD   Ran Friedman, Biochemisches Inst.
• [DFTB-Plus-User] DFTB+ 1.1 release candidate   Ran Friedman, Biochemisches Inst.
• [DFTB-Plus-User] DFTB+ 1.1 release candidate   Ran Friedman, Biochemisches Inst.
• [DFTB-Plus-User] DFTB+ 1.1 release candidate   Duncan Riley
• [DFTB-Plus-User] DFTB+ 1.1 release candidate   Duncan Riley
• [DFTB-Plus-User] simulation of infrared spectrum   Duo SONG
• [DFTB-Plus-User] about geom.out.xyz   Duo SONG
• [DFTB-Plus-User] fail to compile dftb-plus   Duo SONG
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 34, Issue 10   Duo SONG
• [DFTB-Plus-User] problem in HOMO-LUMO plot for nanowire   Supriya Saha
• [DFTB-Plus-User] Convergence issues?   Dave Schall
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 27, Issue 7   Dave Schall
• [DFTB-Plus-User] Convergence issues.   Dave Schall
• [DFTB-Plus-User] restarting MD   Hao Sun
• [DFTB-Plus-User] restarting MD   Hao Sun
• [DFTB-Plus-User] Cl-skf   Hao Sun
• [DFTB-Plus-User] Compilation error   Jiatao Sun
• [DFTB-Plus-User] about compiling the dftb+,thanks!   Jiatao Sun
• [DFTB-Plus-User] DFTB+ 1.1 release candidate   Jiatao Sun
• [DFTB-Plus-User] Failure in diagonalisation   Zack Terranova
• [DFTB-Plus-User] Failure in diagonalisation   Zack Terranova
• [DFTB-Plus-User] Hydrogen deviation term   Zack Terranova
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 34, Issue 10   Zack Terranova
• [DFTB-Plus-User] Test doesn't work well.   ToshikiMima
• [DFTB-Plus-User] Waveplot parameters for sulfur   Benjamin Woiczikowski
• [DFTB-Plus-User] initial charge   Zhu Xi
• [DFTB-Plus-User] CNT skf file?   Zhu Xi
• [DFTB-Plus-User] CNT skf file?   Zhu Xi
• [DFTB-Plus-User] how to get the potential energy from MD output file   Zhu Xi
• [DFTB-Plus-User] how to get the potential energy from MD output file   Zhu Xi
• [DFTB-Plus-User] basis in waveplot   Vladimir Yushkevich
• [DFTB-Plus-User] .cube file   Vladimir Yushkevich
• [DFTB-Plus-User] .cube file   Vladimir Yushkevich
• [DFTB-Plus-User] .cube file   Vladimir Yushkevich
• [DFTB-Plus-User] .cube file   Vladimir Yushkevich
• [DFTB-Plus-User] Waveplot parameters for sulfur   Vladimir Yushkevich
• [DFTB-Plus-User] email for posting   ambrosek
• [DFTB-Plus-User] Time Dependent DFTB   ambrosek
• [DFTB-Plus-User] TD DFTB+   ambrosek
• [DFTB-Plus-User] How should I output GRADIENT, DIPOLE and so on...?   s043035 at center.wakayama-u.ac.jp
• [DFTB-Plus-User] How should I output GRADIENT, DIPOLE and so on...?   s043035 at center.wakayama-u.ac.jp
• [DFTB-Plus-User] How should I output Cartesian Gradient (Lattice) with Ver.1.1?   s043035 at center.wakayama-u.ac.jp
• [DFTB-Plus-User] SCC calculations of Ni cluster is not converged   chy5603293
• [DFTB-Plus-User] Cannot Compile dftb-plus!   gaguilar at inescporto.pt
• [DFTB-Plus-User] Info regarding setting up MD calculations!   prakash jha
• [DFTB-Plus-User] electric field in DFTB   manuelel at libero.it
• [DFTB-Plus-User] zero of energy for two different electric field   lida.ansari
• [DFTB-Plus-User] Unable to obtain the Slater-Koster files   thong leng lim
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 28, Issue 8   thong leng lim
• [DFTB-Plus-User] “dftb+: command not found”   ming ma
• [DFTB-Plus-User] Energy problem about H2 and H2O   nlu at mail.ustc.edu.cn
• [DFTB-Plus-User] Compilation error   suman kalyan sahoo
• [DFTB-Plus-User] about compiling the dftb+   suman kalyan sahoo
• [DFTB-Plus-User] about zwitterionic Amino Acid   B.O.A xu
• [DFTB-Plus-User] a problem in version 4   B.O.A xu
• [DFTB-Plus-User] about param of Phosphate and sulfur   B.O.A xu
• [DFTB-Plus-User] DFTB+ stalled when outputing "Geometry converged"   xuB.O.A
• [DFTB-Plus-User] I haven't received letters   zhangying

Last message date: Tue Dec 28 15:10:04 CET 2010
Archived on: Tue Dec 28 15:15:56 CET 2010

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