2017 Archives by date

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Starting: Tue Jan 10 12:38:32 CET 2017
Ending: Mon Dec 18 13:18:22 CET 2017
Messages: 211

• [DFTB-Plus-User] Trustworthy of the energy minimization   한대호
• [DFTB-Plus-User] about dipole moment   王翠红
• [DFTB-Plus-User] [DFTB-PLUS-USER]Single point calulation in DFTB+?   한대호
• [DFTB-Plus-User] Trustworthy of the energy minimization   Bálint Aradi
• [DFTB-Plus-User] about dipole moment   Bálint Aradi
• [DFTB-Plus-User] Problem with compilation   adurajski at wip.pcz.pl
• [DFTB-Plus-User] Problem with compilation   Ben Hourahine
• [DFTB-Plus-User] Fwd: Question about barostat in DFTB+   Longtao Han
• [DFTB-Plus-User] TD-DFTB   Andrea Pedrielli
• [DFTB-Plus-User] TD-DFTB   Andrea Pedrielli
• [DFTB-Plus-User] TD-DFTB   Jacek Jakowski
• [DFTB-Plus-User] TD-DFTB   Bálint Aradi
• [DFTB-Plus-User] TD-DFTB   Ben Hourahine
• [DFTB-Plus-User] dipole moment (periodic systems)   Gergely Juhasz
• [DFTB-Plus-User] calculation of atomic spin constant   Gergely Juhasz
• [DFTB-Plus-User] dipole moment (periodic systems)   Bálint Aradi
• [DFTB-Plus-User] calculation of atomic spin constant   Bálint Aradi
• [DFTB-Plus-User] calculation of atomic spin constant   Gergely Juhasz
• [DFTB-Plus-User] TD-DFTB   Andrea Pedrielli
• [DFTB-Plus-User] DFTB parameters for cerium    Morteza Chehel Amirani
• [DFTB-Plus-User] print eigvals, eigvecs and overlap at each MD step   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] print eigvals, eigvecs and overlap at each MD step   Bálint Aradi
• [DFTB-Plus-User] DFTB parameters for cerium    Bálint Aradi
• [DFTB-Plus-User] print eigvals, eigvecs and overlap at each MD step   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] print eigvals, eigvecs and overlap at each MD step   Bálint Aradi
• [DFTB-Plus-User] -> getFileId: No more free file identification numbers   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] FW: WriteBandOut not working?   Amanda.Barnard at data61.csiro.au
• [DFTB-Plus-User] FW: WriteBandOut not working?   Goldman, Nir
• [DFTB-Plus-User] FW: WriteBandOut not working?   Amanda.Barnard at data61.csiro.au
• [DFTB-Plus-User] FW: WriteBandOut not working?   Bálint Aradi
• [DFTB-Plus-User] -> getFileId: No more free file identification numbers   Bálint Aradi
• [DFTB-Plus-User] -> getFileId: No more free file identification numbers   Ben Hourahine
• [DFTB-Plus-User] Fwd: -> getFileId: No more free file identification numbers   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] -> getFileId: No more free file identification numbers   Ben Hourahine
• [DFTB-Plus-User] -> getFileId: No more free file identification numbers   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] about collinear spin / RelaxTotalSpin in v1.3   Zhengping Jiang
• [DFTB-Plus-User] about collinear spin / RelaxTotalSpin in v1.3   Bálint Aradi
• [DFTB-Plus-User] compiling dftbplus-1.3   mersadkhan
• [DFTB-Plus-User] compiling dftbplus-1.3   Bálint Aradi
• [DFTB-Plus-User] Reliability of prediction on conduction band of silicon nano crystals   ZHAOHUI HUANG
• [DFTB-Plus-User] Reliability of prediction on conduction band of silicon nano crystals   Ben Hourahine
• [DFTB-Plus-User] Reliability of prediction on conduction band of silicon nano crystals   ZHAOHUI HUANG
• [DFTB-Plus-User] bilayer graphene SK parameters   Hyun-Jung Kim
• [DFTB-Plus-User] bilayer graphene SK parameters   Bálint Aradi
• [DFTB-Plus-User] -> getFileId: No more free file identification numbers   Bálint Aradi
• [DFTB-Plus-User] -> getFileId: No more free file identification numbers   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] How to get real-space properties from DFTB+?   yangzenghui at mtrc.ac.cn
• [DFTB-Plus-User] How to get real-space properties from DFTB+?   Bálint Aradi
• [DFTB-Plus-User] TD-DFTB result differes in gcc vs ifort binaries   Krishna Mohan G.P.
• [DFTB-Plus-User] TD-DFTB result differes in gcc vs ifort binaries   Ben Hourahine
• [DFTB-Plus-User] TD-DFTB result differes in gcc vs ifort binaries   Krishna Mohan G.P.
• [DFTB-Plus-User] Spin-polarized md simulation using DFTB+   Dhungana, Kamal B
• [DFTB-Plus-User] N-H skf files   Lin Song
• [DFTB-Plus-User] N-H skf files   Bálint Aradi
• [DFTB-Plus-User] Spin-polarized md simulation using DFTB+   Bálint Aradi
• [DFTB-Plus-User] Spin-polarized md simulation using DFTB+   Dhungana, Kamal B
• [DFTB-Plus-User] How to effect a non-scc dftb calculation, it the current SK parameter compatible ?   Peter Yen
• [DFTB-Plus-User] Lead DOS in molecular junctions   Raha khalili
• [DFTB-Plus-User] Spin-polarized md simulation using DFTB+   Bálint Aradi
• [DFTB-Plus-User] How to effect a non-scc dftb calculation, it the current SK parameter compatible ?   Bálint Aradi
• [DFTB-Plus-User] Lead DOS in molecular junctions   Bálint Aradi
• [DFTB-Plus-User] How to effect a non-scc dftb calculation, it the current SK parameter compatible ?   Peter Yen
• [DFTB-Plus-User] How to effect a non-scc dftb calculation, it the current SK parameter compatible ?   Bálint Aradi
• [DFTB-Plus-User] How to effect a non-scc dftb calculation, it the current SK parameter compatible ?   Peter Yen
• [DFTB-Plus-User] Lead DOS in molecular junctions   Raha khalili
• [DFTB-Plus-User] Spin-polarized md simulation using DFTB+   Dhungana, Kamal B
• [DFTB-Plus-User] N-H skf files   Lin Song
• [DFTB-Plus-User] Condition to stop Geometry Optimization   HERRERO SABOYA GABRIELA p1614665
• [DFTB-Plus-User] Sa sure sure sure sure sure   HEYDEN, ANDREAS
• [DFTB-Plus-User] Barostat usage   Fuhrer, Timothy
• [DFTB-Plus-User] Socket Interface   neoblako
• [DFTB-Plus-User] Sa sure sure sure sure sure   Воронцов Александр
• [DFTB-Plus-User] Socket Interface   Воронцов Александр
• [DFTB-Plus-User] Socket Interface   Ben Hourahine
• [DFTB-Plus-User] Barostat usage   Ben Hourahine
• [DFTB-Plus-User] Barostat usage   Fuhrer, Timothy
• [DFTB-Plus-User] the bias window   esi zamin
• [DFTB-Plus-User] C-C Slater-Koster File Suitable for Electronic-Bandstructure Calclations   Lachlan Oberg
• [DFTB-Plus-User] the bias window   Bálint Aradi
• [DFTB-Plus-User] the bias window   esi zamin
• [DFTB-Plus-User] MPI-DFTB+ problems in running code   Deepti Verma
• [DFTB-Plus-User] MPI-DFTB+ problems in running code   Ben Hourahine
• [DFTB-Plus-User] buildwire   esi zamin
• [DFTB-Plus-User] Location of Files for DFTB+ NEGF Recipe   Lachlan Oberg
• [DFTB-Plus-User] buildwire   Bálint Aradi
• [DFTB-Plus-User] Location of Files for DFTB+ NEGF Recipe   Bálint Aradi
• [DFTB-Plus-User] the bias window   Bálint Aradi
• [DFTB-Plus-User] C-C Slater-Koster File Suitable for Electronic-Bandstructure Calclations   Bálint Aradi
• [DFTB-Plus-User] Condition to stop Geometry Optimization   Bálint Aradi
• [DFTB-Plus-User] Problem with new 3ob-3-1 library   Bálint Aradi
• [DFTB-Plus-User] Socket Interface   neoblako
• [DFTB-Plus-User] Socket Interface   Ben Hourahine
• [DFTB-Plus-User] Dear dftb+ developers, possible to include 3-center integral in the current scheme ?   Peter Yen
• [DFTB-Plus-User] Dear dftb+ developers, possible to include 3-center integral in the current scheme ?   Ben Hourahine
• [DFTB-Plus-User] Dear dftb+ developers, possible to include 3-center integral in the current scheme ?   Peter Yen
• [DFTB-Plus-User] DFTB+ Scaling   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] DFTB+ Scaling   Bálint Aradi
• [DFTB-Plus-User] DFTB+ Scaling   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] 1.3.1 dftb+ parallelization   neoblako
• [DFTB-Plus-User] 1.3.1 dftb+ parallelization   Bálint Aradi
• [DFTB-Plus-User] Transmission matrix   esi zamin
• [DFTB-Plus-User] xyz position file not updated with MD run   Faruq, Muhammad
• [DFTB-Plus-User] Error: Failure in diagonalisation routine ZHEEVR, unable to complete Cholesky factorization of B 46   Lachlan Oberg
• [DFTB-Plus-User] Error: Failure in diagonalisation routine ZHEEVR, unable to complete Cholesky factorization of B 46   Bálint Aradi
• [DFTB-Plus-User] Transmission matrix   Bálint Aradi
• [DFTB-Plus-User] Transmission matrix   Alessandro Pirrotta
• [DFTB-Plus-User] Local Currents   Alessandro Pecchia
• [DFTB-Plus-User] xyz position file not updated with MD run   Ben Hourahine
• [DFTB-Plus-User] Error: Failure in diagonalisation routine ZHEEVR, unable to complete Cholesky factorization of B 46   Lachlan Oberg
• [DFTB-Plus-User] xyz position file not updated with MD run   Ben Hourahine
• [DFTB-Plus-User] Error: Failure in diagonalisation routine ZHEEVR, unable to complete Cholesky factorization of B 46   Ben Hourahine
• [DFTB-Plus-User] Problem of parallel computing with openmpi   yokoi-mp.pse
• [DFTB-Plus-User] Problem of parallel computing with openmpi   Bálint Aradi
• [DFTB-Plus-User] Problem of parallel computing with openmpi   Ben Hourahine
• [DFTB-Plus-User] Problem of parallel computing with openmpi   yokoi-mp.pse
• [DFTB-Plus-User] Problem of parallel computing with openmpi   yokoi-mp.pse
• [DFTB-Plus-User] Problem of parallel computing with openmpi   Bálint Aradi
• [DFTB-Plus-User] electronic coupling integral   Roozbeh Anvari
• [DFTB-Plus-User] DFTB testing FAIL   GENG SUN
• [DFTB-Plus-User] DFTB testing FAIL   Bálint Aradi
• [DFTB-Plus-User] DFTB testing FAIL   GENG SUN
• [DFTB-Plus-User] dftb+ 1.3p1, example (first calculation with dftb+) does not converge   Stefan Boresch
• [DFTB-Plus-User] dftb+ 1.3p1, example (first calculation with dftb+) does not converge   Ben Hourahine
• [DFTB-Plus-User] DFTB+ about the process for calculating relaxed density   이인성 (화학과)
• [DFTB-Plus-User] dftb+ 1.3p1, example (first calculation with dftb+) does not converge   Bálint Aradi
• [DFTB-Plus-User] dftb+ 1.3p1, example (first calculation with dftb+) does not converge   Stefan Boresch
• [DFTB-Plus-User] dftb+ 1.3p1, example (first calculation with dftb+) does not converge   Bálint Aradi
• [DFTB-Plus-User] non-scc/Si_216 with provided binary 1.3p1   Stefan Boresch
• [DFTB-Plus-User] non-scc/Si_216 with provided binary 1.3p1   Bálint Aradi
• [DFTB-Plus-User] DFTB+ about the process for calculating relaxed density   Ben Hourahine
• [DFTB-Plus-User] non-scc/Si_216 with provided binary 1.3p1   Stefan Boresch
• [DFTB-Plus-User] DFTB+ about the process for calculating relaxed density   이인성 (화학과)
• [DFTB-Plus-User] DFTB+ about the process for calculating relaxed density   이인성 (화학과)
• [DFTB-Plus-User] DFTB+ about the process for calculating relaxed density   Ben Hourahine
• [DFTB-Plus-User] DFTB Postdoc Position Available in Computational Chemistry and Materials Science   Bryan M. Wong
• [DFTB-Plus-User] DFTB+ 17.1 released under LGPL license   Bálint Aradi
• [DFTB-Plus-User] No run for Arpack library. error while loading shared libraries: libarpack.so.2: cannot open shared object file: No such file or directory   이인성 (화학과)
• [DFTB-Plus-User] No run for Arpack library. error while loading shared libraries: libarpack.so.2: cannot open shared object file: No such file or directory   Ben Hourahine
• [DFTB-Plus-User] Transport calculation issue in armchair nonoribbons   Mujaffar Hossain
• [DFTB-Plus-User] Excited State calculation: Multiple StateOfInterest and format of TRA.DAT   Dirk Ziemann
• [DFTB-Plus-User] TD-DFTB with applied voltage bias   Alessandro Pirrotta
• [DFTB-Plus-User] Excited State calculation: Multiple StateOfInterest and format of TRA.DAT   Ben Hourahine
• [DFTB-Plus-User] Excited State calculation: Multiple StateOfInterest and format of TRA.DAT   Dirk Ziemann
• [DFTB-Plus-User] Regarding parametazation of Vanadium, Molybdenum and Tungsten   Devashish_Das
• [DFTB-Plus-User] avoiding "forrtl: severe (41): insufficient virtual memory" type errors   Gergely Juhasz
• [DFTB-Plus-User] The derivation for SCC analytic force   이인성 (화학과)
• [DFTB-Plus-User] Running DFTB+17.1 executables in multi-threads   姜万润
• [DFTB-Plus-User] Running DFTB+17.1 executables in multi-threads   姜万润
• [DFTB-Plus-User] Phonon Mode Calculations   Lachlan Oberg
• [DFTB-Plus-User] R: Phonon Mode Calculations   alessandro.pecchia
• [DFTB-Plus-User] R: Phonon Mode Calculations   Lachlan Oberg
• [DFTB-Plus-User] R: Re: R: Phonon Mode Calculations   alessandro.pecchia
• [DFTB-Plus-User] Running DFTB+17.1 executables in multi-threads   Bálint Aradi
• [DFTB-Plus-User] The derivation for SCC analytic force   Bálint Aradi
• [DFTB-Plus-User] avoiding "forrtl: severe (41): insufficient virtual memory" type errors   Bálint Aradi
• [DFTB-Plus-User] Running DFTB+17.1 executables in multi-threads   姜万润
• [DFTB-Plus-User] Run DFTB+ in serial   Robin Shannon
• [DFTB-Plus-User] run dftb+ in serial   Robin Shannon
• [DFTB-Plus-User] Run DFTB+ in serial   Bálint Aradi
• [DFTB-Plus-User] DFTB+-MPI=NEGF-R4732 compilation error - SCALAPACK   Anshu Gaur
• [DFTB-Plus-User] DFTB+-MPI=NEGF-R4732 compilation error - SCALAPACK   Nick Papior
• [DFTB-Plus-User] Plot of the total energy vs. time evolution for DFTB/MD calculations   谭大志
• [DFTB-Plus-User] electron phonon interaction and matrix derivative   Dirk Ziemann
• [DFTB-Plus-User] regarding forces module   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] regarding forces module   Bálint Aradi
• [DFTB-Plus-User] regarding forces module   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Halogen bonding correction on DFTB+   Francisco Adasme
• [DFTB-Plus-User] Halogen bonding correction on DFTB+   Bálint Aradi
• [DFTB-Plus-User] Halogen bonding correction on DFTB+   Francisco Adasme
• [DFTB-Plus-User] DFTB+ 17.1 in Windows OS   Krishna Mohan G.P.
• [DFTB-Plus-User] DFTB+ MPI - band.out and pdos.out files not generated   Anshu Gaur
• [DFTB-Plus-User] Calculation of Transport through Au Nanowire   Jake Eldoin
• [DFTB-Plus-User] eigenvec.out   Alessandro Landi
• [DFTB-Plus-User] eigenvec.out   Bálint Aradi
• [DFTB-Plus-User] eigenvec.out   Alessandro Landi
• [DFTB-Plus-User] eigenvec.out   Bálint Aradi
• [DFTB-Plus-User] eigenvec.out   Alessandro Landi
• [DFTB-Plus-User] Long-range TD-DFTB implementation   María del Sagrario Rossano Tapia
• [DFTB-Plus-User] Questions about compiling DFTB+MPI-NEGF and running 2D Carbon Material Tutorial   yh46
• [DFTB-Plus-User] Long-range TD-DFTB implementation   Ben Hourahine
• [DFTB-Plus-User] Questions about compiling DFTB+MPI-NEGF and running 2D Carbon Material Tutorial   Ben Hourahine
• [DFTB-Plus-User] Long-range TD-DFTB implementation   María del Sagrario Rossano Tapia
• [DFTB-Plus-User] Questions about compiling DFTB+MPI-NEGF and running 2D Carbon Material Tutorial   yh46
• [DFTB-Plus-User] About DFTB+NEGF calculation   yh46
• [DFTB-Plus-User] Bug in modes or hsdparser.F90 when calculaiting vibrations of larger systems (i.e. 111 atoms).   Igor Popov
• [DFTB-Plus-User] Help with DFTB+   Morgan Jackson
• [DFTB-Plus-User] R: Help with DFTB+   Alessandro Pecchia
• [DFTB-Plus-User] Bug in modes or hsdparser.F90 when calculaiting vibrations of larger systems (i.e. 111 atoms).   Bálint Aradi
• [DFTB-Plus-User] TD-DFTB3 calculations   María del Sagrario Rossano Tapia
• [DFTB-Plus-User] Question about molecular orbital   Xuechen Zheng
• [DFTB-Plus-User] Question about molecular orbital   Xuechen Zheng
• [DFTB-Plus-User] Iron surface distorting during minimization SCC-calculation   Dharmendra Kumar
• [DFTB-Plus-User] Iron surface distorting during minimization SCC-calculation   Bálint Aradi
• [DFTB-Plus-User] Question about molecular orbital   Bálint Aradi
• [DFTB-Plus-User] TD-DFTB3 calculations   Bálint Aradi
• [DFTB-Plus-User] Iron surface distorting during minimization SCC-calculation   Dharmendra Kumar
• [DFTB-Plus-User] analyzing MD calculations   juhasz.g.aa
• [DFTB-Plus-User] analyzing MD calculations   Andrea Pedrielli
• [DFTB-Plus-User] Iron surface distorting during minimization SCC-calculation even if using OrbitalResolvedSCC   Dharmendra Kumar
• [DFTB-Plus-User] analyzing MD calculations (Andrea Pedrielli)   juhasz.g.aa
• [DFTB-Plus-User] analyzing MD calculations   Jacek Jakowski
• [DFTB-Plus-User] analyzing MD calculations   Yunlong
• [DFTB-Plus-User] analyzing MD calculations   Alessandro Pirrotta
• [DFTB-Plus-User] Problem with SCC correction when calling DFTB+ externally via ASE   Robin Shannon
• [DFTB-Plus-User] consistency check for "makeDensityMatrix"   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] consistency check for "makeDensityMatrix"   Ben Hourahine
• [DFTB-Plus-User] consistency check for "makeDensityMatrix"   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Problem with SCC correction when calling DFTB+ externally via ASE   Bálint Aradi
• [DFTB-Plus-User] SCC and Spin Relaxation   José Manuel Vásquez Pérez
• [DFTB-Plus-User] SCC and Spin Relaxation   Ben Hourahine
• [DFTB-Plus-User] NEGF + Spin   esi zamin

Last message date: Mon Dec 18 13:18:22 CET 2017
Archived on: Fri Jul 19 10:37:04 CEST 2024

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