2018 Archives by thread
Starting: Mon Jan 1 14:48:35 CET 2018
Ending: Wed Dec 26 03:49:32 CET 2018
Messages: 378
- [DFTB-Plus-User] PLUMED
Ali Sadeghi
- [DFTB-Plus-User] Forces in DFTB+
maryam soleymani
- [DFTB-Plus-User] band alignment using DFTB calculations
juhasz.g.aa
- [DFTB-Plus-User] Failure in diagonalisation routine ZHEEVR
maryam soleymani
- [DFTB-Plus-User] cubemanip
Sharma SRK Chaitanya Yamijala
- [DFTB-Plus-User] SiGe sk parameters
Theodoros Leontiou
- [DFTB-Plus-User] DFTB+ MODES runtime error
Varuni Dantanarayana
- [DFTB-Plus-User] gen2xyz
Sarah Gamal
- [DFTB-Plus-User] eigenvec.bin
Georgia Polycarpou
- [DFTB-Plus-User] (no subject)
Sarah Gamal
- [DFTB-Plus-User] Plotxy
Sarah Gamal
- [DFTB-Plus-User] older versions of dftb+
Sharma SRK Chaitanya Yamijala
- [DFTB-Plus-User] grimme d3 dispersion in a MPI version of dftb+
daniele selli
- [DFTB-Plus-User] dftb+ tutorial-carbon2d
Sarah Gamal
- [DFTB-Plus-User] normal modes displacement
Alessandro Landi
- [DFTB-Plus-User] Ple remov my email from the list
Yunlong Liao
- [DFTB-Plus-User] Waveplot
Georgia Polycarpou
- [DFTB-Plus-User] Code modes and overflow error
Sang-Yeon Hwang
- [DFTB-Plus-User] DFTB+ 18.1 released
Bálint Aradi
- [DFTB-Plus-User] Halogen bond correction in DFTB+ 18.1
Francisco Adasme
- [DFTB-Plus-User] Molecular orbitals under a bias
esi zamin
- [DFTB-Plus-User] error in compiling from the source version 18.1
Morteza Chehel Amirani
- [DFTB-Plus-User] Charge as a function of energy
esi zamin
- [DFTB-Plus-User] error in running MPI version
Morteza Chehel Amirani
- [DFTB-Plus-User] Parallelization performance of v. 18.1
Andersen, Mie
- [DFTB-Plus-User] Löwdin Orthogonalization
Georgia Polycarpou
- [DFTB-Plus-User] Parallel
samala nagaprasad reddy
- [DFTB-Plus-User] MD simulation of water box using Nose-Hoover thermostat
Morteza Chehel Amirani
- [DFTB-Plus-User] GUI needed for DFTB+ code.
siddheshwar chopra
- [DFTB-Plus-User] DFTB+ NEGF ... Is dftb+ executable to be used?
siddheshwar chopra
- [DFTB-Plus-User] DFTBD3 instalaltion help.
siddheshwar chopra
- [DFTB-Plus-User] I wonder the plan to release new version of DFTB+ including LC-DFTB method.
이인성 (화학과/대학원생)
- [DFTB-Plus-User] TD-DFTB integration request.
siddheshwar chopra
- [DFTB-Plus-User] DFTB compiling error
Alessandro Landi
- [DFTB-Plus-User] Can DFTB+ be installed on 32 bit machines?
siddheshwar chopra
- [DFTB-Plus-User] DFTB+ installation error..Intel compiler (<16.0)
siddheshwar chopra
- [DFTB-Plus-User] DFTB+ 18.1 fails after 2 geometry when pdos is enabled
Karol Strutynski
- [DFTB-Plus-User] Openmp vs. mpi
Morteza Chehel Amirani
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 44, Issue 3
samala nagaprasad reddy
- [DFTB-Plus-User] DFTB+ Geometry Relaxation external socket
James A Charles
- [DFTB-Plus-User] Unable to get "DFTD3" installed.
siddheshwar chopra
- [DFTB-Plus-User] Is DFTB+ recommended to study H2 adsorption?
siddheshwar chopra
- [DFTB-Plus-User] Is long correction included in DFTB+?
siddheshwar chopra
- [DFTB-Plus-User] How to ensure a convergent DFT grid?
siddheshwar chopra
- [DFTB-Plus-User] Good convergence conditions for molecules.
siddheshwar chopra
- [DFTB-Plus-User] Slater Koster files for Molybdenum
Shahila Muhammed
- [DFTB-Plus-User] negf calculation
Theodoros Leontiou
- [DFTB-Plus-User] R: negf calculation
alessandro.pecchia
- [DFTB-Plus-User] compiling DFTB+
Helen Eisenberg
- [DFTB-Plus-User] Do we need to check for negative frequencies, like in DFT?
siddheshwar chopra
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 44, Issue 14
samala nagaprasad reddy
- [DFTB-Plus-User] Missing child: SlaterKosterfiles while running modes.
siddheshwar chopra
- [DFTB-Plus-User] Excited state optimization issue.
siddheshwar chopra
- [DFTB-Plus-User] MD simulation of a water box
Morteza Chehel Amirani
- [DFTB-Plus-User] A question on transport
ZHAOHUI HUANG
- [DFTB-Plus-User] DFTB/PCM possible with dftb+ code?
siddheshwar chopra
- [DFTB-Plus-User] Negative frequencies in excited state optimization..
siddheshwar chopra
- [DFTB-Plus-User] Geometry is way off while using DFTD3...
siddheshwar chopra
- [DFTB-Plus-User] Hubbard derivatives
samala nagaprasad reddy
- [DFTB-Plus-User] Slater Koster files for Boron-Titanium
siddheshwar chopra
- [DFTB-Plus-User] GUI for DFTB+
Michael Kausch
- [DFTB-Plus-User] removing / upgrading dp-tools
juhasz.g.aa
- [DFTB-Plus-User] Write result.tag
daniele selli
- [DFTB-Plus-User] comparison of hamsqr1.dat, oversqr1.dat and band.dat
James A Charles
- [DFTB-Plus-User] Any tips to speed up excited state optimization...
siddheshwar chopra
- [DFTB-Plus-User] Execution error in Windows...!!! FAILED : Pointer Array Allocation
siddheshwar chopra
- [DFTB-Plus-User] Compiling DFTB+ MPI-NEGF
Wynand Dednam
- [DFTB-Plus-User] Dispersion model for pentacene crystal
한대호 (화학과/대학원생)
- [DFTB-Plus-User] Spin polarized NEGF calculation on iron nanocontact
Wynand Dednam
- [DFTB-Plus-User] R: Spin polarized NEGF calculation on iron nanocontact
alessandro.pecchia
- [DFTB-Plus-User] : Simulating Silicon Crystal : Does DFTB estimate the phase of the wavefunction accurately?
Mohiyaddin, Fahd A.
- [DFTB-Plus-User] electron phonon interaction and matrix derivative
Dirk Ziemann
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 45, Issue 27
Mohiyaddin, Fahd A.
- [DFTB-Plus-User] Localise
James A Charles
- [DFTB-Plus-User] Long range correction in DFTB+
siddheshwar chopra
- [DFTB-Plus-User] Can we obtain "Eigenvec.out" after entire calculations?
siddheshwar chopra
- [DFTB-Plus-User] How to obtain PDOS from calculations?
siddheshwar chopra
- [DFTB-Plus-User] MD_NVE job problem
nkarimov
- [DFTB-Plus-User] Fortran runtime error in PDOS calculations.
siddheshwar chopra
- [DFTB-Plus-User] MD in singlet and triplet excited states
nkarimov
- [DFTB-Plus-User] What causes convergence errors for excited state MD?
Sarah Allec
- [DFTB-Plus-User] segmentation fault occurred
nkarimov
- [DFTB-Plus-User] repulsive potential
James A Charles
- [DFTB-Plus-User] dftb+ modes calculation and vibrational frequencies
Anshu Gaur
- [DFTB-Plus-User] problems with a single point calculation
natalia bedoya
- [DFTB-Plus-User] Error while compiling the parallel DFTB+ version.
siddheshwar chopra
- [DFTB-Plus-User] ARPACK related installation issue..DFTB+-18.1
siddheshwar chopra
- [DFTB-Plus-User] error for reading charge
Hongsheng Liu
- [DFTB-Plus-User] output statement overflows record
Szendrő Márton
- [DFTB-Plus-User] Electric Field with Point Charges
daniele selli
- [DFTB-Plus-User] MPI problem for DFTB+ 18.1
NaOH
- [DFTB-Plus-User] Optimization error
Sarah Gamal
- [DFTB-Plus-User] band energy vs total electronic energy
James A Charles
- [DFTB-Plus-User] Simulating atoms in a box
Shahila Muhammed
- [DFTB-Plus-User] suitable Slater-Koster parameter set
sf kshp
- [DFTB-Plus-User] Spin polarized calculation
Theodoros Leontiou
- [DFTB-Plus-User] Frequencies and Zero-Point Energy
nkarimov
- [DFTB-Plus-User] Hubbard correction in DFTB
juhasz.g.aa
- [DFTB-Plus-User] Maximum angular momentum for phosphorus in 3ob
José Manuel Vásquez Pérez
- [DFTB-Plus-User] Is Fermi Level calculation reliable for molecules?
siddheshwar chopra
- [DFTB-Plus-User] About DFTB+ Tutorial Material
Zhu, Junmian
- [DFTB-Plus-User] Identification
Theodoros Leontiou
- [DFTB-Plus-User] non-scc transport calculation
Theodoros Leontiou
- [DFTB-Plus-User] Potential profile along unitcell
David A. Cornil
- [DFTB-Plus-User] IS DFTB+ CUDA enabled or not?
siddheshwar chopra
- [DFTB-Plus-User] Running DFTB+ on Windows10
Michael Kausch
- [DFTB-Plus-User] molecular dynamics with Andersen thermostat
Hongsheng Liu
- [DFTB-Plus-User] Parallel DFTB+
nkarimov
- [DFTB-Plus-User] Spin polarization parameters for matsci (Al) / workflow for spin constant calculation
Jablonka Kevin Maik
- [DFTB-Plus-User] CeO2-H2O
Marco Fronzi
- [DFTB-Plus-User] OpenMP scaling questions
Yang, Chi-Ta
- [DFTB-Plus-User] STO coefficients for ob2-1-1 SK parameter set
한대호 (화학과/대학원생)
- [DFTB-Plus-User] About Python Interface with DFTB
Zhu, Junmian
- [DFTB-Plus-User] ASE with DFTB
Abid Channa
- [DFTB-Plus-User] Band Gap calculation
Sarah Gamal
- [DFTB-Plus-User] pipek-mezey localization
James A Charles
- [DFTB-Plus-User] Bands question from a new user
Alex.Durie
- [DFTB-Plus-User] Fitting repulsive potential with spline, information about technical details
Riccardo Rozza
- [DFTB-Plus-User] Generating DOS error
Sarah Gamal
- [DFTB-Plus-User] spin-polarization DFTB with higher orders
(대학원생) 이인성 (화학과)
- [DFTB-Plus-User] hexagonal lattice and choice of k point mesh
Μανόλης Κλώντζας
- [DFTB-Plus-User] performance on ryzen cpus
Karol Strutynski
- [DFTB-Plus-User] Reading ESP.dat
Francisco Adasme
- [DFTB-Plus-User] test of installation
전영인
- [DFTB-Plus-User] question on Ewald summation in coulomb.F90
Wei Lai
Last message date:
Wed Dec 26 03:49:32 CET 2018
Archived on: Fri Jul 19 10:37:04 CEST 2024
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