2022 Archives by thread
Starting: Wed Jan 5 07:00:38 CET 2022
Ending: Wed Dec 28 15:03:39 CET 2022
Messages: 372
- [DFTB-Plus-User] Problem with dftb+ skf files
Pasan Henadeera
- [DFTB-Plus-User] DFTB+ 21.2 + nodes
toufik esssakhri
- [DFTB-Plus-User] Setting non-periodic boundaries using a vacuum region
Pasan Henadeera
- [DFTB-Plus-User] Error allocating memory
Pasan Henadeera
- [DFTB-Plus-User] Dispersion parameters of pbc-03 SK parameter set
김한규
- [DFTB-Plus-User] Problem with geometry optimization
Pasan Henadeera
- [DFTB-Plus-User] quantum dots and DFTB
Elio Physics
- [DFTB-Plus-User] DFTB paper
toufik esssakhri
- [DFTB-Plus-User] DFTB+ and Spin-orbit coupling
Elio Physics
- [DFTB-Plus-User] Compiling with xTB
Gautam Jha
- [DFTB-Plus-User] Spin constants of Mg and Zn atoms
RIYANTO WIDODO
- [DFTB-Plus-User] tio2nano set
toufik esssakhri
- [DFTB-Plus-User] error with ELSI solvers
Huy Pham
- [DFTB-Plus-User] Treatment of Imaginary Frequencies
rsaha at icredd.hokudai.ac.jp
- [DFTB-Plus-User] Treatment of Imaginary Frequencies (rsaha at icredd.hokudai.ac.jp)
rsaha at icredd.hokudai.ac.jp
- [DFTB-Plus-User] xTB support
toufik esssakhri
- [DFTB-Plus-User] Question regarding Brilloin-zone sampling
Hofer, Thomas
- [DFTB-Plus-User] Atomic Forces at every step and Potential Energy
Oreoluwa Adesina
- [DFTB-Plus-User] xTB + U
toufik esssakhri
- [DFTB-Plus-User] local current
Khemissi Aicha
- [DFTB-Plus-User] Fermi level search did not converge
toufik esssakhri
- [DFTB-Plus-User] DFTB+ CECAM/Psi-k school in Daresbury
Bálint Aradi
- [DFTB-Plus-User] DFTB+ on Twitter
Bálint Aradi
- [DFTB-Plus-User] TD-DFTB
Roozbeh Anvari
- [DFTB-Plus-User] Ctest failing after build
Jerry Tanoury
- [DFTB-Plus-User] Am I fully optimizing the charges of my structure?
Alathea Davies
- [DFTB-Plus-User] local currents- flux issue
Leonardo Villegas
- [DFTB-Plus-User] Ask for help to resolve an error
haniyeh safari
- [DFTB-Plus-User] spin polarisation + xTB
toufik esssakhri
- [DFTB-Plus-User] Error with C Atom for DFTB3 Calculations
CHAUDHURI, SHAY (PGR)
- [DFTB-Plus-User] Info: MD restart
daniele.veclani at isof.cnr.it
- [DFTB-Plus-User] Geometry optimizations with PBC
Jerry Tanoury
- [DFTB-Plus-User] xTB and Electron Dynamics: implemented?
Ricardo Faccio
- [DFTB-Plus-User] Excited State with On site Corrections
gonzalo diaz miron
- [DFTB-Plus-User] Geometry Optimization fails
Jerry Tanoury
- [DFTB-Plus-User] Anyone succeeded in xTB+MD?
大浪淘沙
- [DFTB-Plus-User] Restarting SCC and SCC/MD
Alathea Davies
- [DFTB-Plus-User] MD with Electric Field
Шунаев Владислав
- [DFTB-Plus-User] constraints optimization in DFTB+
Aliakbartehrani Zahra
- [DFTB-Plus-User] Possible error with K-points
matteo busato
- [DFTB-Plus-User] NEGF+XTB
luca.sementa at pi.ipcf.cnr.it
- [DFTB-Plus-User] Mn and Cr spin constants
toufik esssakhri
- [DFTB-Plus-User] Correct Way to Run MPI-enabled DFTB+ (Conda Installation)
Ankur Gupta
- [DFTB-Plus-User] Slater Koster (sk) files for Cu-C and Cu-N
Elio Physics
- [DFTB-Plus-User] basis set for Li in dftb+
Шунаев Владислав
- [DFTB-Plus-User] Raman and IR intensities for periodic systems
Ariadni BOZIKI
- [DFTB-Plus-User] Bands for spin polarized
toufik esssakhri
- [DFTB-Plus-User] missing files required to test run
Michal Husak
- [DFTB-Plus-User] Clarification on warnings requested
Sebastiaan Hermans
- [DFTB-Plus-User] Request for help understanding repulsive energy
Peter Smith
- [DFTB-Plus-User] append geometries
Morteza Chehel Amirani
- [DFTB-Plus-User] (no subject)
101981000
- [DFTB-Plus-User] Problem calculating phonon dispersion with phonons
Mohammad Amir Bazrafshan
- [DFTB-Plus-User] DFTB+ density of states against VASP density of states
Filippo Balzaretti
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 93, Issue 21
Mohammad Amir Bazrafshan
- [DFTB-Plus-User] input for SkProgs to generate SK files
Huy Pham
- [DFTB-Plus-User] DFTB+ 22.1 released
Bálint Aradi
- [DFTB-Plus-User] Regarding installation of DFTB+ in WSL2
Snehith Adabala
- [DFTB-Plus-User] An error while building from Source code
Snehith Adabala
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 93, Issue 26
Snehith Adabala
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 93, Issue 27
Snehith Adabala
- [DFTB-Plus-User] MPI-parallel GPU accelerated calculations in dftbplus 22.1
Huy Pham
- [DFTB-Plus-User] Fragment based optimization
Maity, Sayan
- [DFTB-Plus-User] Regarding Slater Koster files installation and error
Snehith Adabala
- [DFTB-Plus-User] transport calculations with Vdw interactions
khalfoun hafid
- [DFTB-Plus-User] Looking for the Zn12O12 clusters input file
Farnaz heydarvand
- [DFTB-Plus-User] Fwd: Regarding Segmentation error and SCC not converged error
Snehith Adabala
- [DFTB-Plus-User] Different Fermi energy in DFTB+ in compare to QE
Mohammad Amir Bazrafshan
- [DFTB-Plus-User] TD-DFTB recipes
toufik essakhri
- [DFTB-Plus-User] DFTB+ incorrect density in MD for water
Luca Babetto
- [DFTB-Plus-User] NEMD MD with DFTB+
Alathea Davies
- [DFTB-Plus-User] error in calling dp_bands
Morteza Chehel Amirani
- [DFTB-Plus-User] Running MD simulation using Nose Hoover Thermostat
Hanan Rizal Wicaksono
- [DFTB-Plus-User] Transport calculation with gate field.
Anshu Gaur
- [DFTB-Plus-User] Parallelization - periodic systems - small unit cell
Ariadni BOZIKI
- [DFTB-Plus-User] R: transport calculations with Vdw
Alessandro Pecchia
- [DFTB-Plus-User] Identity overlap matrix
Daniel A Lemus
- [DFTB-Plus-User] ask for help to enter correct info.
haniyeh safari
- [DFTB-Plus-User] Lecture videos of the Daresbury DFTB+ school online
Bálint Aradi
- [DFTB-Plus-User] Unit of electronic temperature through ase
Filippo Balzaretti
- [DFTB-Plus-User] About co-ordinates and lattice vectors
Tej Raj Karki
- [DFTB-Plus-User] having problem with relaxation
haniyeh safari
- [DFTB-Plus-User] error
Durga M
- [DFTB-Plus-User] DFTB+ v 21.2 - memory saturation on cluster
giacomo buccella
- [DFTB-Plus-User] Crash with libdftD4 libs-dftD3
Bruno Madebène
- [DFTB-Plus-User] SpinPolarised with the xTB Hamiltonian
Reinaldo Pis Diez
- [DFTB-Plus-User] Troubleshooting NPT simulations using xTB in DFTB+
Ankur Gupta
- [DFTB-Plus-User] Scalapack error in MD run
Luca Babetto
- [DFTB-Plus-User] Script to convert geom.out.gen into a CIF or POSCAR file?
Zwijnenburg, Martijn
- [DFTB-Plus-User] Need help on Transmission (NonSCC transport calculations)
Mohammad Amir Bazrafshan
- [DFTB-Plus-User] error in agr-scc transport
민제홍
- [DFTB-Plus-User] [RE]Re: error in agr-scc transport
민제홍
- [DFTB-Plus-User] Scalapack operation failed--info 325
Prithwish Biswas
- [DFTB-Plus-User] [RE]Re: [RE]Re: error in agr-scc transport
민제홍
- [DFTB-Plus-User] About Energy
Tej Raj Karki
- [DFTB-Plus-User] About up down spin
Tej Raj Karki
- [DFTB-Plus-User] A question regarding the wfc file format
Ljiljana Stojanovic
- [DFTB-Plus-User] about SKF files
paria fallahi
- [DFTB-Plus-User] Copper geometry optimization convergence
MD Simulation
- [DFTB-Plus-User] Graphene under electric field
Dongkyu Lee
- [DFTB-Plus-User] XYZ File
Oreoluwa Adesina
- [DFTB-Plus-User] Optimization with implicit solvent model
daniele.veclani at isof.cnr.it
- [DFTB-Plus-User] Spin constants for 3-ob-3-1 parameter set
Kewei Zhao
- [DFTB-Plus-User] md plot
toufik essakhri
- [DFTB-Plus-User] How to draw MOs from the xTB Hamiltonian calculations?
DH HAN
- [DFTB-Plus-User] Alteration of Configuration
Pierre.Cazade
- [DFTB-Plus-User] Self-interaction in DFTB3
Luca Babetto
- [DFTB-Plus-User] Could not write HS
Alessandro LANDI
- [DFTB-Plus-User] Problem in writing HS
Alessandro LANDI
- [DFTB-Plus-User] Announcing a simulation environment that works with DFTB+
Paul Saxe
- [DFTB-Plus-User] Static polarizability tensor for periodic systems while many-body dispersion is used
Ariadni BOZIKI
- [DFTB-Plus-User] Core dump - system too big?!
MD Simulation
- [DFTB-Plus-User] charges.dat output from first iteration
Daniel A Lemus
- [DFTB-Plus-User] cluster compilation
GERMAN LENER
- [DFTB-Plus-User] Raman Spectra
Amritpal ghumman
- [DFTB-Plus-User] DFTB3-H5 in DFTB+ 22.1
Niccolò Avallone
- [DFTB-Plus-User] cartesian to fractional coordinates conversion for geo.gen files of periodic systems
Ariadni BOZIKI
- [DFTB-Plus-User] Issue with compilation of DFTBplus21.2 with xTB using Intel/2018 compiler
Federico Hernandez
- [DFTB-Plus-User] xTB with XlbomdFast possible?
Bernd Goldfuss
- [DFTB-Plus-User] Drawing MOs from the xTB method
DH HAN
- [DFTB-Plus-User] Units of static polarisability
Ariadni BOZIKI
- [DFTB-Plus-User] DFTB+ with xTB, triplet structures, help
Bernd Goldfuss
- [DFTB-Plus-User] Failure in diagonalisation routine ZHEEVR for Li-S systems
Wu, Qisheng
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 99, Issue 6
Wu, Qisheng
- [DFTB-Plus-User] Re: Failure in diagonalisation routine ZHEEVR for Li-S systems
Wu, Qisheng
- [DFTB-Plus-User] Postdoc Position Available in California on DFTB Simulations
Bryan M. Wong
- [DFTB-Plus-User] hextet structures with DFTB+ / xTB help
Bernd Goldfuss
- [DFTB-Plus-User] Error in AppendGeometries
101981000
- [DFTB-Plus-User] How DFTB+ manages atomic charges?
giacomo buccella
- [DFTB-Plus-User] Confusion regarding the installation of DFTB+ with Intel compilers
Anupriya Nyayban
- [DFTB-Plus-User] restart MD calculations
toufik essakhri
- [DFTB-Plus-User] Failure in diagonalisation routine ZHEEVR for Li-S systems
Wu, Qisheng
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 99, Issue 31
BiCai Pan
- [DFTB-Plus-User] Deuterium mass assigned to hydrogen
daniele.veclani at isof.cnr.it
- [DFTB-Plus-User] installation problem
juhasz.g.aa
- [DFTB-Plus-User] error in xTB
101981000
- [DFTB-Plus-User] Confusion regarding the use of charges.dat for the scc md restart
Anupriya Nyayban
- [DFTB-Plus-User] global minimum in DFTB+
101981000
- [DFTB-Plus-User] wavefunction parameters
gonzalo diaz miron
- [DFTB-Plus-User] DFTB+ 22.2 released
Bálint Aradi
Last message date:
Wed Dec 28 15:03:39 CET 2022
Archived on: Fri Jul 19 10:37:05 CEST 2024
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