2014 Archives by author

• Messages sorted by: [ thread ] [ subject ] [ date ]
• More info on this list...

Starting: Thu Jan 2 07:34:57 CET 2014
Ending: Tue Dec 30 10:34:32 CET 2014
Messages: 388

• [DFTB-Plus-User] How do add coordinates of a specific protein in device region?   Mahdi Abedini
• [DFTB-Plus-User] DOS of Fluorographene   Piali Aditya
• [DFTB-Plus-User] How to get charge density difference by DFTB.   Bálint Aradi
• [DFTB-Plus-User] Band Structure - carbon nanotube   Bálint Aradi
• [DFTB-Plus-User] waveplot-cubemanip error   Bálint Aradi
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 72, Issue 5   Bálint Aradi
• [DFTB-Plus-User] waveplot cubemanip error   Bálint Aradi
• [DFTB-Plus-User] KPointsAndWeight   Bálint Aradi
• [DFTB-Plus-User] Transport tutorial in Bremen   Bálint Aradi
• [DFTB-Plus-User] about plotting DOS   Bálint Aradi
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 73, Issue 1: about plotting DOS   Bálint Aradi
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 73, Issue 3   Bálint Aradi
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 73, Issue 3   Bálint Aradi
• [DFTB-Plus-User] Slater-koster parameters of Mo/S   Bálint Aradi
• [DFTB-Plus-User] Slater-koster parameters of Mo/S   Bálint Aradi
• [DFTB-Plus-User] Cannot compile DFTB+.MPI   Bálint Aradi
• [DFTB-Plus-User] compilation error dftb+   Bálint Aradi
• [DFTB-Plus-User] Spin distribution   Bálint Aradi
• [DFTB-Plus-User] generate sky parameters   Bálint Aradi
• [DFTB-Plus-User] about plotting DOS   Bálint Aradi
• [DFTB-Plus-User] Failture in GetMaxGDispersion   Bálint Aradi
• [DFTB-Plus-User] description of hybridization using DFTB   Bálint Aradi
• [DFTB-Plus-User] Ag Spin constant   Bálint Aradi
• [DFTB-Plus-User] "modes" Segmentation fault   Bálint Aradi
• [DFTB-Plus-User] DFTB+ compiling problem   Bálint Aradi
• [DFTB-Plus-User] The fifth column of the xyz output file   Bálint Aradi
• [DFTB-Plus-User] DFTB+ compiling problem   Bálint Aradi
• [DFTB-Plus-User] Why the Borg-0-1 parameter set gives a negative repulsive potential value?   Bálint Aradi
• [DFTB-Plus-User] plotting DOS and BAND with fermi energy   Bálint Aradi
• [DFTB-Plus-User] compilation problem / cpp -traditional   Bálint Aradi
• [DFTB-Plus-User] Si with d orbital   Bálint Aradi
• [DFTB-Plus-User] pdos for different atoms but with same coordinates   Bálint Aradi
• [DFTB-Plus-User] dispersion correction during geometry optimization   Bálint Aradi
• [DFTB-Plus-User] Si-O and O-Si in pbc are not the same.   Bálint Aradi
• [DFTB-Plus-User] DOS of Fluorographene   Bálint Aradi
• [DFTB-Plus-User] SCC does not converge   Bálint Aradi
• [DFTB-Plus-User] calculation of the onsite energy and the hopping parameter in a molecule   Bálint Aradi
• [DFTB-Plus-User] How many atoms DFTB+ can handle   Bálint Aradi
• [DFTB-Plus-User] I found compiling error in dftb+MPI . How it can be solved?   Bálint Aradi
• [DFTB-Plus-User] Sparse matrix with CUDA   Bálint Aradi
• [DFTB-Plus-User] Different Fermi energy calculated by DFTB+NEGF and only DFTB+   Bálint Aradi
• [DFTB-Plus-User] DFTB+ manual error - SpinPolarisation   Bálint Aradi
• [DFTB-Plus-User] How to install and compile DFTB+   Bálint Aradi
• [DFTB-Plus-User] How to install and compile DFTB+   Bálint Aradi
• [DFTB-Plus-User] How to install and compile DFTB+   Bálint Aradi
• [DFTB-Plus-User] Geometry and Lattice Optimisation Problems   Bálint Aradi
• [DFTB-Plus-User] Errors in installation of DFTB+   Bálint Aradi
• [DFTB-Plus-User] Compiling DFTB+ on Mac OS 10.9   Bálint Aradi
• [DFTB-Plus-User] i686-linux version of DFTB+NEGF   Bálint Aradi
• [DFTB-Plus-User] DFTB+ stopped with no errors   Bálint Aradi
• [DFTB-Plus-User] DFTB+ stopped with no errors   Bálint Aradi
• [DFTB-Plus-User] compilation error dftb+   Bálint Aradi
• [DFTB-Plus-User] Has time-dependent DFTB been implemented in DFTB+?   Bálint Aradi
• [DFTB-Plus-User] Errors in installation of DFTB+   Bálint Aradi
• [DFTB-Plus-User] Errors in installation of DFTB+   Bálint Aradi
• [DFTB-Plus-User] Waveplot fix   Bálint Aradi
• [DFTB-Plus-User] the distance in molecular dynamics by dftb+   Bálint Aradi
• [DFTB-Plus-User] question about UFF dispersion   Bálint Aradi
• [DFTB-Plus-User] DFTB+ tutorial on electronic transport   Bálint Aradi
• [DFTB-Plus-User] DFTB+ tutorial on electronic transport   Bálint Aradi
• [DFTB-Plus-User] Can 3ob SKF files be used for non-SCC calculations?   Bálint Aradi
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 14   Bálint Aradi
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 16   Bálint Aradi
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 14   Bálint Aradi
• [DFTB-Plus-User] Non-linear optical properties using DFTB+   Bálint Aradi
• [DFTB-Plus-User] Kpoint of CNTs   Bálint Aradi
• [DFTB-Plus-User] First and second hyperpolarizabliities   Bálint Aradi
• [DFTB-Plus-User] Waveplot coefficients for 3ob   Bálint Aradi
• [DFTB-Plus-User] calculation with 3ob-freq-1-1   Bálint Aradi
• [DFTB-Plus-User] calculation with 3ob-freq-1-1   Bálint Aradi
• [DFTB-Plus-User] question compiling dftp+mpi-r4473   Bálint Aradi
• [DFTB-Plus-User] How to install and compile DFTB+?   Bálint Aradi
• [DFTB-Plus-User] (no subject)   Bálint Aradi
• [DFTB-Plus-User] (no subject)   Bálint Aradi
• [DFTB-Plus-User] (no subject)   Bálint Aradi
• [DFTB-Plus-User] Mailing list infrastructure changes   Bálint Aradi
• [DFTB-Plus-User] Test   Bálint Aradi
• [DFTB-Plus-User] Compiling DFTB+ in MacOS   Bálint Aradi
• [DFTB-Plus-User] Compiling DFTB+ in MacOS   Bálint Aradi
• [DFTB-Plus-User] Mailing list working again   Bálint Aradi
• [DFTB-Plus-User] Fwd: (no subject)   Bálint Aradi
• [DFTB-Plus-User] SCC Error   Bálint Aradi
• [DFTB-Plus-User] TD part   Bálint Aradi
• [DFTB-Plus-User] (no subject)   Bálint Aradi
• [DFTB-Plus-User] Compiling DFTB_MPI   Bálint Aradi
• [DFTB-Plus-User] Re：Compiling DFTB_MPI   Bálint Aradi
• [DFTB-Plus-User] Re：a new error in Compiling DFTB_MPI   Bálint Aradi
• [DFTB-Plus-User] Is there any parameter set including gold (Au)?   Bálint Aradi
• [DFTB-Plus-User] Is there any parameter set including gold (Au)?   Bálint Aradi
• [DFTB-Plus-User] Covergence issue   Bálint Aradi
• [DFTB-Plus-User] Covergence issue   Bálint Aradi
• [DFTB-Plus-User] an error in running DFTB_MPI   Bálint Aradi
• [DFTB-Plus-User] Running the code successfully and several problems   Bálint Aradi
• [DFTB-Plus-User] (no subject)   Bálint Aradi
• [DFTB-Plus-User] Testing the infrastructure   Bálint Aradi
• [DFTB-Plus-User] Problem of periodic structure optimization   Bálint Aradi
• [DFTB-Plus-User] Problem of periodic structure optimization   Bálint Aradi
• [DFTB-Plus-User] execution problem with DFTB+ MPI   Bálint Aradi
• [DFTB-Plus-User] Dear DFTB plus users. I am trying to construct the SK parameter file by myself. But i can understand some part.   Bálint Aradi
• [DFTB-Plus-User] Dear DFTB plus users. I am trying to construct the SK parameter file by myself. But i can understand some part.   Bálint Aradi
• [DFTB-Plus-User] Where can I find Code Modes for vibrational modes calculation?   Bálint Aradi
• [DFTB-Plus-User] waveplot wavefunction for Ag   Bálint Aradi
• [DFTB-Plus-User] Can I get the script file "repeatgen" of the recent 2D-carbon materials tutorial   Bálint Aradi
• [DFTB-Plus-User] reaction of ions   Bálint Aradi
• [DFTB-Plus-User] Fwd: errors compiling dftb+.mpi   Bálint Aradi
• [DFTB-Plus-User] how to set the value of the Temperature [Kelvin] of Filling = Fermi {}.   Bálint Aradi
• [DFTB-Plus-User] how to set the value of the Temperature [Kelvin] of Filling = Fermi {}.   Bálint Aradi
• [DFTB-Plus-User] dftb+.mpi as spawned process   Bálint Aradi
• [DFTB-Plus-User] The defaut set of Filling = Fermi   Bálint Aradi
• [DFTB-Plus-User] Compiling DFTB+ in MacOS   Argo
• [DFTB-Plus-User] Compiling DFTB+ in MacOS   Argo
• [DFTB-Plus-User] Problem with MD calculations with Nose Hoover thermostat   Susmita Basak
• [DFTB-Plus-User] Problem with MD calculations with Nose Hoover thermostat   Susmita Basak
• [DFTB-Plus-User] Band structure calculation for 2*2*2 Silicon supercell   Susmita Basak
• [DFTB-Plus-User] Band structure calculation for 2*2*2 Silicon supercell   Susmita Basak
• [DFTB-Plus-User] Dielectric function   Susmita Basak
• [DFTB-Plus-User] Optimization of zwitterion in vacuum   Reinaldo Pis Diez
• [DFTB-Plus-User] DOS question   Mani Farjam
• [DFTB-Plus-User] compilation error dftb+   Benjamin Fragneaud
• [DFTB-Plus-User] DOS question   Max Ramirez G.
• [DFTB-Plus-User] Problem of periodic structure optimization   Max Ramirez G.
• [DFTB-Plus-User] (no subject)   Max Ramirez G.
• [DFTB-Plus-User] Dielectric tensor   Max Ramirez G.
• [DFTB-Plus-User] saddle point   Krishna Mohan G.P.
• [DFTB-Plus-User] saddle point   Krishna Mohan G.P.
• [DFTB-Plus-User] (no subject)   Krishna Mohan G.P.
• [DFTB-Plus-User] TD part   Krishna Mohan G.P.
• [DFTB-Plus-User] TD part   Krishna Mohan G.P.
• [DFTB-Plus-User] How many atoms DFTB+ can handle   Ol Ga
• [DFTB-Plus-User] compilation error dftb+   Ruggero Gabbrielli
• [DFTB-Plus-User] question about UFF dispersion   Goldman, Nir
• [DFTB-Plus-User] Slater-Koster files   Goldman, Nir
• [DFTB-Plus-User] Slater-Koster files   Goldman, Nir
• [DFTB-Plus-User] Cannot compile DFTB+.MPI   Vince Grimes
• [DFTB-Plus-User] Pressure in DFTB   Ben Hourahine
• [DFTB-Plus-User] spin orbit constants   Ben Hourahine
• [DFTB-Plus-User] First and second hyperpolarizabliities   Ben Hourahine
• [DFTB-Plus-User] (no subject)   Ben Hourahine
• [DFTB-Plus-User] (no subject)   Ben Hourahine
• [DFTB-Plus-User] (no subject)   Ben Hourahine
• [DFTB-Plus-User] DFTB+ SCC convergence   Ben Hourahine
• [DFTB-Plus-User] Lattice vectors initialization   Ben Hourahine
• [DFTB-Plus-User] SCC convergence and KPointsAndWeights   Benjamin Hourahine
• [DFTB-Plus-User] Problem with MD calculations with Nose Hoover thermostat   Benjamin Hourahine
• [DFTB-Plus-User] Band structure calculation for 2*2*2 Silicon supercell   Benjamin Hourahine
• [DFTB-Plus-User] Covergence issue   Benjamin Hourahine
• [DFTB-Plus-User] Spin Distribution   Aulia Sukma Hutama
• [DFTB-Plus-User] Spin distribution   Aulia Sukma Hutama
• [DFTB-Plus-User] Strange molecular orbital from waveplot ?   Aulia Sukma Hutama
• [DFTB-Plus-User] Strange molecular orbital from waveplot ?   Aulia Sukma Hutama
• [DFTB-Plus-User] calculation of the onsite energy and the hopping parameter in a molecule   Jacek Jakowski
• [DFTB-Plus-User] dftb+.mpi as spawned process   Jacek Jakowski
• [DFTB-Plus-User] Can I get the script file "repeatgen" of the recent 2D-carbon materials tutorial   Manuel Pérez Jigato
• [DFTB-Plus-User] description of hybridization using DFTB   Gergely Juhasz
• [DFTB-Plus-User] "modes" Segmentation fault   Gergely Juhasz
• [DFTB-Plus-User] "modes" Segmentation fault   Gergely Juhasz
• [DFTB-Plus-User] compilation problem / cpp -traditional   Gergely Juhasz
• [DFTB-Plus-User] DFTB+ SCC convergence   Gergely Juhasz
• [DFTB-Plus-User] self-diffusion coefficient   . Juita
• [DFTB-Plus-User] self-diffusion coefficient   . Juita
• [DFTB-Plus-User] self-diffusion coefficient   . Juita
• [DFTB-Plus-User] Si20 FPLO-geometry does not SCC-converge   Jan Knaup
• [DFTB-Plus-User] (no subject)   Jan Knaup
• [DFTB-Plus-User] self-diffusion coefficient   Jan M. Knaup
• [DFTB-Plus-User] self-diffusion coefficient   Jan M. Knaup
• [DFTB-Plus-User] Sk parameters for Si/Ge   Theodoros Leontiou
• [DFTB-Plus-User] I'd like to add you to my professional network on LinkedIn   Mingtao Li
• [DFTB-Plus-User] Warning: [zmultdns] matrices don't match   Enlong Liu
• [DFTB-Plus-User] Warning: [zmultdns] matrices don't match   Enlong Liu
• [DFTB-Plus-User] Different Fermi energy calculated by DFTB+NEGF and only DFTB+   Enlong Liu
• [DFTB-Plus-User] Different Fermi energy calculated by DFTB+NEGF and only DFTB+   Enlong Liu
• [DFTB-Plus-User] Different Fermi energy calculated by DFTB+NEGF and only DFTB+   Enlong Liu
• [DFTB-Plus-User] Different Fermi energy calculated by DFTB+NEGF and only DFTB+   Enlong Liu
• [DFTB-Plus-User] The possibility to restart a transport calculation   Enlong Liu
• [DFTB-Plus-User] The possibility to restart a transport calculation   Enlong Liu
• [DFTB-Plus-User] Problem with :Relative Poisson Error: NaN"   Enlong Liu
• [DFTB-Plus-User] Problem with :Relative Poisson Error: NaN"   Enlong Liu
• [DFTB-Plus-User] Si20 FPLO-geometry does not SCC-converge   Vivien Lorenz
• [DFTB-Plus-User] Si20 FPLO-geometry does not SCC-converge   Vivien Lorenz
• [DFTB-Plus-User] reaction of ions   Yusupov Maksudbek
• [DFTB-Plus-User] Why the Borg-0-1 parameter set gives a negative repulsive potential value?   Daniel Massote
• [DFTB-Plus-User] problem with "make test"   Christos Mathioudakis
• [DFTB-Plus-User] problem with "make test"   Christos Mathioudakis
• [DFTB-Plus-User] generate sky parameters   Ming-Xing
• [DFTB-Plus-User] calculate thermal conductivity   Niu, Jianbing
• [DFTB-Plus-User] Ag Spin constant   Argo Nurbawono
• [DFTB-Plus-User] Si with d orbital   Argo Nurbawono
• [DFTB-Plus-User] Si-O and O-Si in pbc are not the same.   Argo Nurbawono
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 75, Issue 6   Argo Nurbawono
• [DFTB-Plus-User] Compiling DFTB+ on Mac OS 10.9   Jonathan R. Owens
• [DFTB-Plus-User] the recursive Greens function algorithm in dftb+NEGF   Gabriele Penazzi
• [DFTB-Plus-User] contact 1 interacts with more than one PL   Gabriele Penazzi
• [DFTB-Plus-User] Incompatible orbitals in the upload file   Gabriele Penazzi
• [DFTB-Plus-User] waveplot   Gabriele Penazzi
• [DFTB-Plus-User] plotting DOS and BAND with fermi energy   Gabriele Penazzi
• [DFTB-Plus-User] plotting DOS and BAND with fermi energy   Gabriele Penazzi
• [DFTB-Plus-User] DFTB+NEGF device geometry definition for non-contiguous atoms   Gabriele Penazzi
• [DFTB-Plus-User] DFTB+NEGF device geometry definition for non-contiguous atoms   Gabriele Penazzi
• [DFTB-Plus-User] Meaning of 'Interacting PLs' in DFTB+NEGF log file   Gabriele Penazzi
• [DFTB-Plus-User] Warning: [zmultdns] matrices don't match   Gabriele Penazzi
• [DFTB-Plus-User] Warning: [zmultdns] matrices don't match   Gabriele Penazzi
• [DFTB-Plus-User] Different Fermi energy calculated by DFTB+NEGF and only DFTB+   Gabriele Penazzi
• [DFTB-Plus-User] DFTB+NEGF: Dangling bonds in a graphene nanoribbon   Gabriele Penazzi
• [DFTB-Plus-User] Different Fermi energy calculated by DFTB+NEGF and only DFTB+   Gabriele Penazzi
• [DFTB-Plus-User] Different Fermi energy calculated by DFTB+NEGF and only DFTB+   Gabriele Penazzi
• [DFTB-Plus-User] The possibility to restart a transport calculation   Gabriele Penazzi
• [DFTB-Plus-User] Dispersion correction in DFTB+NEGF   Gabriele Penazzi
• [DFTB-Plus-User] Dispersion correction in DFTB+NEGF   Gabriele Penazzi
• [DFTB-Plus-User] Dispersion correction in DFTB+NEGF   Gabriele Penazzi
• [DFTB-Plus-User] Correctness of SCC convergence in DFT+NEGF   Gabriele Penazzi
• [DFTB-Plus-User] Correctness of SCC convergence in DFT+NEGF   Gabriele Penazzi
• [DFTB-Plus-User] Correctness of SCC convergence in DFT+NEGF   Gabriele Penazzi
• [DFTB-Plus-User] Correctness of SCC convergence in DFT+NEGF   Gabriele Penazzi
• [DFTB-Plus-User] Correctness of SCC convergence in DFT+NEGF   Gabriele Penazzi
• [DFTB-Plus-User] Correctness of SCC convergence in DFT+NEGF   Gabriele Penazzi
• [DFTB-Plus-User] Band gap of graphene   Gabriele Penazzi
• [DFTB-Plus-User] Band gap of graphene   Gabriele Penazzi
• [DFTB-Plus-User] Problem with :Relative Poisson Error: NaN"   Gabriele Penazzi
• [DFTB-Plus-User] Strange molecular orbital from waveplot ?   Gabriele Penazzi
• [DFTB-Plus-User] DFTB+ SCC convergence   Gabriele Penazzi
• [DFTB-Plus-User] ohmic resistance   Gabriele Penazzi
• [DFTB-Plus-User] ohmic resistance   Gabriele Penazzi
• [DFTB-Plus-User] Sparse matrix with CUDA   Giovanni La Penna
• [DFTB-Plus-User] saddle point   Riccardo Petraglia
• [DFTB-Plus-User] DFTB+ stopped with no errors   Riccardo Petraglia
• [DFTB-Plus-User] DFTB+ stopped with no errors   Riccardo Petraglia
• [DFTB-Plus-User] DFTB+ stopped with no errors   Riccardo Petraglia
• [DFTB-Plus-User] DFTB+ tutorial on electronic transport   Riccardo Petraglia
• [DFTB-Plus-User] DFTB+ tutorial on electronic transport   Riccardo Petraglia
• [DFTB-Plus-User] Lattice vectors initialization   Riccardo Petraglia
• [DFTB-Plus-User] Lattice vectors initialization   Riccardo Petraglia
• [DFTB-Plus-User] Optimization of zwitterion in vacuum   Alessandro Pirrotta
• [DFTB-Plus-User] Optimization of zwitterion in vacuum   Alessandro Pirrotta
• [DFTB-Plus-User] execution problem with DFTB+ MPI   Christian Pomelli
• [DFTB-Plus-User] NEB calculation with dftb+   Max Ramirez
• [DFTB-Plus-User] Failture in GetMaxGDispersion   Richie
• [DFTB-Plus-User] DFTB+ manual error - SpinPolarisation   Richie
• [DFTB-Plus-User] calculation with 3ob-freq-1-1   Richie
• [DFTB-Plus-User] calculation with 3ob-freq-1-1   Richie
• [DFTB-Plus-User] waveplot wavefunction for Ag   Richie
• [DFTB-Plus-User] Non-linear optical properties using DFTB+   SN
• [DFTB-Plus-User] saddle point   Ali Sadeghi
• [DFTB-Plus-User] Fwd: errors compiling dftb+.mpi   Alex A. Schmidt
• [DFTB-Plus-User] dftb+.mpi as spawned process   Alex A. Schmidt
• [DFTB-Plus-User] dftb+.mpi as spawned process   Alex A. Schmidt
• [DFTB-Plus-User] dftb+.mpi as spawned process   Alex A. Schmidt
• [DFTB-Plus-User] spin orbit constants   Ali Sebetci
• [DFTB-Plus-User] spin orbit constants   Ali Sebetci
• [DFTB-Plus-User] Geometry and Lattice Optimisation Problems   Andrew Tarzia
• [DFTB-Plus-User] ohmic resistance   Sascha Thinius
• [DFTB-Plus-User] ohmic resistance   Sascha Thinius
• [DFTB-Plus-User] I found compiling error in dftb+MPI . How it can be solved?   Anurak Udomvej
• [DFTB-Plus-User] Waveplot coefficients for 3ob   Zachary Ulissi
• [DFTB-Plus-User] Waveplot coefficients for 3ob   Zachary Ulissi
• [DFTB-Plus-User] DFTB+ SCC convergence   Georgeta Ungureanu
• [DFTB-Plus-User] DFTB+ SCC convergence   Georgeta Ungureanu
• [DFTB-Plus-User] DFTB+ SCC convergence   Georgeta Ungureanu
• [DFTB-Plus-User] DFTB+ SCC convergence   Georgeta Ungureanu
• [DFTB-Plus-User] SCC Error   Georgeta Ungureanu
• [DFTB-Plus-User] SCC Error   Georgeta Ungureanu
• [DFTB-Plus-User] Covergence issue   Georgeta Ungureanu
• [DFTB-Plus-User] Covergence issue   Georgeta Ungureanu
• [DFTB-Plus-User] Slater-Koster files   Georgeta Ungureanu
• [DFTB-Plus-User] Slater-Koster files   Georgeta Ungureanu
• [DFTB-Plus-User] Slater-Koster files   Georgeta Ungureanu
• [DFTB-Plus-User] NEB calculation with dftb+   Jiang WANG
• [DFTB-Plus-User] NEB calculation with dftb+   Jiang WANG
• [DFTB-Plus-User] how to set the value of the Temperature [Kelvin] of Filling = Fermi {}.   Jiang WANG
• [DFTB-Plus-User] how to set the value of the Temperature [Kelvin] of Filling = Fermi {}.   Jiang WANG
• [DFTB-Plus-User] The defaut set of Filling = Fermi   Jiang WANG
• [DFTB-Plus-User] The defaut set of Filling = Fermi   Jiang WANG
• [DFTB-Plus-User] postdoc position for developing new DFTB parametrization files   Bryan M. Wong
• [DFTB-Plus-User] question compiling dftp+mpi-r4473   ben XU
• [DFTB-Plus-User] about plotting DOS   Xiaobao
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 73, Issue 1: about plotting DOS   Xiaobao
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 73, Issue 3   Xiaobao
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 73, Issue 3   Xiaobao
• [DFTB-Plus-User] about plotting DOS   Xiaobao
• [DFTB-Plus-User] How many atoms DFTB+ can handle   SRKC Sharma Yamijala
• [DFTB-Plus-User] Band gap of graphene   SRKC Sharma Yamijala
• [DFTB-Plus-User] Band gap of graphene   SRKC Sharma Yamijala
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 3   SRKC Sharma Yamijala
• [DFTB-Plus-User] Can 3ob SKF files be used for non-SCC calculations?   SRKC Sharma Yamijala
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 14   SRKC Sharma Yamijala
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 14   SRKC Sharma Yamijala
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 16   SRKC Sharma Yamijala
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 14   SRKC Sharma Yamijala
• [DFTB-Plus-User] Non-linear optical properties using DFTB+   SRKC Sharma Yamijala
• [DFTB-Plus-User] Non-linear optical properties using DFTB+   SRKC Sharma Yamijala
• [DFTB-Plus-User] First and second hyperpolarizabliities   SRKC Sharma Yamijala
• [DFTB-Plus-User] Electric-field application on a CNT   SRKC Sharma Yamijala
• [DFTB-Plus-User] DFTB+ SCC convergence   SRKC Sharma Yamijala
• [DFTB-Plus-User] Can I get the script file "repeatgen" of the recent 2D-carbon materials tutorial   SRKC Sharma Yamijala
• [DFTB-Plus-User] Can I get the script file "repeatgen" of the recent 2D-carbon materials tutorial   SRKC Sharma Yamijala
• [DFTB-Plus-User] Can I get the script file "repeatgen" of the recent 2D-carbon materials tutorial   SRKC Sharma Yamijala
• [DFTB-Plus-User] SCC does not converge   Yang Yang
• [DFTB-Plus-User] Why the Borg-0-1 parameter set gives a negative repulsive potential value?   Peter Yen
• [DFTB-Plus-User] Why the Borg-0-1 parameter set gives a negative repulsive potential value?   Peter Yen
• [DFTB-Plus-User] Why the Borg-0-1 parameter set gives a negative repulsive potential value?   Peter Yen
• [DFTB-Plus-User] Dear DFTB plus users. I am trying to construct the SK parameter file by myself. But i can understand some part.   Peter Yen
• [DFTB-Plus-User] Dear DFTB plus users. I am trying to construct the SK parameter file by myself. But i can understand some part.   Peter Yen
• [DFTB-Plus-User] Dear DFTB plus users. I am trying to construct the SK parameter file by myself. But i can understand some part.   Peter Yen
• [DFTB-Plus-User] Slater-koster parameters of Mo/S   Pu ZHANG
• [DFTB-Plus-User] Has time-dependent DFTB been implemented in DFTB+?   Pu ZHANG
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 77, Issue 13   Pu ZHANG
• [DFTB-Plus-User] Are there SK data files out there for gold?   Pu ZHANG
• [DFTB-Plus-User] Is there any parameter set including gold (Au)?   Pu ZHANG
• [DFTB-Plus-User] Is there any parameter set including gold (Au)?   Pu ZHANG
• [DFTB-Plus-User] Is there any parameter set including gold (Au)?   Pu ZHANG
• [DFTB-Plus-User] DFTB+NEGF device geometry definition for non-contiguous atoms   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] DFTB+NEGF device geometry definition for non-contiguous atoms   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] DFTB+NEGF device geometry definition for non-contiguous atoms   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] Meaning of 'Interacting PLs' in DFTB+NEGF log file   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] Meaning of 'Interacting PLs' in DFTB+NEGF log file   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] Warning: [zmultdns] matrices don't match   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] DFTB+NEGF: Dangling bonds in a graphene nanoribbon   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] i686-linux version of DFTB+NEGF   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] i686-linux version of DFTB+NEGF   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] Dispersion correction in DFTB+NEGF   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] Dispersion correction in DFTB+NEGF   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] Dispersion correction in DFTB+NEGF   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] Dispersion correction in DFTB+NEGF   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] Correctness of SCC convergence in DFT+NEGF   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] Correctness of SCC convergence in DFT+NEGF   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] Correctness of SCC convergence in DFT+NEGF   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] Correctness of SCC convergence in DFT+NEGF   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] Correctness of SCC convergence in DFT+NEGF   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] Correctness of SCC convergence in DFT+NEGF   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] Correctness of SCC convergence in DFT+NEGF   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] Correctness of SCC convergence in DFT+NEGF   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] Correctness of SCC convergence in DFT+NEGF   anz118466 at cse.iitd.ac.in
• [DFTB-Plus-User] How to install and compile DFTB+   veerpal kaur dhiman
• [DFTB-Plus-User] How to install and compile DFTB+   veerpal kaur dhiman
• [DFTB-Plus-User] How to install and compile DFTB+   veerpal kaur dhiman
• [DFTB-Plus-User] How to install and compile DFTB+   veerpal kaur dhiman
• [DFTB-Plus-User] Errors in installation of DFTB+   veerpal kaur dhiman
• [DFTB-Plus-User] Errors in installation of DFTB+   veerpal kaur dhiman
• [DFTB-Plus-User] Errors in installation of DFTB+   veerpal kaur dhiman
• [DFTB-Plus-User] How to install and compile DFTB+?   veerpal kaur dhiman
• [DFTB-Plus-User] (no subject)   veerpal kaur dhiman
• [DFTB-Plus-User] (no subject)   veerpal kaur dhiman
• [DFTB-Plus-User] (no subject)   veerpal kaur dhiman
• [DFTB-Plus-User] Fwd: (no subject)   veerpal kaur dhiman
• [DFTB-Plus-User] (no subject)   veerpal kaur dhiman
• [DFTB-Plus-User] (no subject)   veerpal kaur dhiman
• [DFTB-Plus-User] (no subject)   veerpal kaur dhiman
• [DFTB-Plus-User] (no subject)   veerpal kaur dhiman
• [DFTB-Plus-User] (no subject)   veerpal kaur dhiman
• [DFTB-Plus-User] (no subject)   veerpal kaur dhiman
• [DFTB-Plus-User] on td-dftb   gxaaas
• [DFTB-Plus-User] DFTB+ compiling problem   jsxz
• [DFTB-Plus-User] DFTB+ compiling problem   jsxz
• [DFTB-Plus-User] SCC convergence and KPointsAndWeights   jsxz
• [DFTB-Plus-User] SCC convergence and KPointsAndWeights   jsxz
• [DFTB-Plus-User] Kpoint of CNTs   jsxz
• [DFTB-Plus-User] Compiling DFTB_MPI   jsxz
• [DFTB-Plus-User] Re：Compiling DFTB_MPI   jsxz
• [DFTB-Plus-User] Re：a new error in Compiling DFTB_MPI   jsxz
• [DFTB-Plus-User] an error in running DFTB_MPI   jsxz
• [DFTB-Plus-User] Running the code successfully and several problems   jsxz
• [DFTB-Plus-User] Where can I find Code Modes for vibrational modes calculation?   majiale at mail.dlut.edu.cn
• [DFTB-Plus-User] Pressure in DFTB   rajak rajak
• [DFTB-Plus-User] saddle point   ali sadeghi
• [DFTB-Plus-User] KPointsAndWeight   n.salami at srbiau.ac.ir
• [DFTB-Plus-User] the recursive Greens function algorithm in dftb+NEGF   n.salami at srbiau.ac.ir
• [DFTB-Plus-User] contact 1 interacts with more than one PL   n.salami at srbiau.ac.ir
• [DFTB-Plus-User] Slater-koster parameters of Mo/S   n.salami at srbiau.ac.ir
• [DFTB-Plus-User] Incompatible orbitals in the upload file   n.salami at srbiau.ac.ir
• [DFTB-Plus-User] Green’s function solver parameters   n.salami at srbiau.ac.ir
• [DFTB-Plus-User] waveplot   n.salami at srbiau.ac.ir
• [DFTB-Plus-User] calculation of the onsite energy and the hopping parameter in a molecule   n.salami at srbiau.ac.ir
• [DFTB-Plus-User] calculation of the onsite energy and the hopping parameter in a molecule   n.salami at srbiau.ac.ir
• [DFTB-Plus-User] calculation of the onsite energy and the hopping parameter in a molecule   n.salami at srbiau.ac.ir
• [DFTB-Plus-User] calculation of the onsite energy and the hopping parameter in a molecule   n.salami at srbiau.ac.ir
• [DFTB-Plus-User] SlaterKirkwood parameter   tccliweiqi
• [DFTB-Plus-User] get the Hamiltonian of graphene   jiaxu yan
• [DFTB-Plus-User] the distance in molecular dynamics by dftb+   冯帅
• [DFTB-Plus-User] Problem of periodic structure optimization   冯帅
• [DFTB-Plus-User] waveplot-cubemanip error   孙萍萍
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 72, Issue 5   孙萍萍
• [DFTB-Plus-User] waveplot cubemanip error   孙萍萍
• [DFTB-Plus-User] plotting DOS and BAND with fermi energy   孙萍萍
• [DFTB-Plus-User] plotting DOS and BAND with fermi energy   孙萍萍
• [DFTB-Plus-User] plotting DOS and BAND with fermi energy   孙萍萍
• [DFTB-Plus-User] plotting DOS and BAND with fermi energy   孙萍萍
• [DFTB-Plus-User] pdos for different atoms but with same coordinates   孙萍萍
• [DFTB-Plus-User] The fifth column of the xyz output file   김연준
• [DFTB-Plus-User] dispersion correction during geometry optimization   김연준

Last message date: Tue Dec 30 10:34:32 CET 2014
Archived on: Fri Jul 19 10:37:03 CEST 2024

• Messages sorted by: [ thread ] [ subject ] [ date ]
• More info on this list...