2013 Archives by thread
Starting: Thu Jan 3 09:29:20 CET 2013
Ending: Tue Dec 31 13:48:07 CET 2013
Messages: 310
- [DFTB-Plus-User] 'Failure in dsygvd routine' error during relaxation
Jan M. Knaup
- [DFTB-Plus-User] LUMO
Bálint Aradi
- [DFTB-Plus-User] Dispersion
Bálint Aradi
- [DFTB-Plus-User] Fermi Filling
Bálint Aradi
- [DFTB-Plus-User] geometric optimization
ahmed Mahmoud
- [DFTB-Plus-User] R: Re: geometric optimization
Alessandro Pecchia
- [DFTB-Plus-User] problem in calculating DOS
Bhatt, Mahesh
- [DFTB-Plus-User] Multi-terminal device
ahmed Mahmoud
- [DFTB-Plus-User] Transport calculation problem for defining the geometry
bedamani singh
- [DFTB-Plus-User] charges in MD runs
Hu Shuanglin
- [DFTB-Plus-User] error while compiling dftb+
bedamani singh
- [DFTB-Plus-User] graphene melting
sandeep singh
- [DFTB-Plus-User] Fe-Ni alloy skf files
Zhu Xi
- [DFTB-Plus-User] waveplot Bus error
gxaaas
- [DFTB-Plus-User] Bugfix version for DFTB+NEGF available
Bálint Aradi
- [DFTB-Plus-User] Quadrupole moment
Bhatt, Mahesh
- [DFTB-Plus-User] Vibrational frequency calculation on DFTB+, how is it?
Sol Milena Mejia
- [DFTB-Plus-User] DFTB+NEGF, SIGSEGV: Segmentation fault
Yuranan Hanlumyuang
- [DFTB-Plus-User] DFTB+ compiling problem
奥野 義人
- [DFTB-Plus-User] electrostatic potential
Xiaobao
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 61, Issue 7 for electrostatic potential
Xiaobao
- [DFTB-Plus-User] Fails to Execute dftb+(1.2.2) with G95(G95 BINARY; Linux x86-64 [64 bit DI]) compiler.
奥野 義人
- [DFTB-Plus-User] How to add point charges
Bhatt, Mahesh
- [DFTB-Plus-User] KeepStationary
Linas Vilciauskas
- [DFTB-Plus-User] How to go on the terminated task
jsxz
- [DFTB-Plus-User] How to run MD simulations in parallel using many cores
jsxz
- [DFTB-Plus-User] What is SCC error?
jsxz
- [DFTB-Plus-User] DFTB+NEGF with a gate contact
Yuranan Hanlumyuang
- [DFTB-Plus-User] DFTB+NEGF: Net accumulated charge and supercell calculations
Yuranan Hanlumyuang
- [DFTB-Plus-User] vary the number of valence electrons per atom
Xiaobao
- [DFTB-Plus-User] DFTB-Plus-User Digest, " vary the number of valence electrons per atom"
Xiaobao
- [DFTB-Plus-User] DFTB+NEGF: the Oxide radius
Yuranan Hanlumyuang
- [DFTB-Plus-User] Compilation Problem
debs at iitk.ac.in
- [DFTB-Plus-User] cylindrical gate set up
Xiaobao
- [DFTB-Plus-User] R: cylindrical gate set up
Alessandro Pecchia
- [DFTB-Plus-User] modes Calculations with DFTB+
Hongxin Yang
- [DFTB-Plus-User] Frequency intensity calculations
Hongxin Yang
- [DFTB-Plus-User] apply force on my model
Niu, Jianbing
- [DFTB-Plus-User] Can you transform the gold parameter file from hOTBIT version to DFTB+ for me?
Peter Yen
- [DFTB-Plus-User] how to get the potential of every atom in the system
jsxz
- [DFTB-Plus-User] How to read the S-K.file
jsxz
- [DFTB-Plus-User] A question about GatePotential
Xiaobao
- [DFTB-Plus-User] Ionic relaxation
kousersummayya at jncasr.ac.in
- [DFTB-Plus-User] information regarding GW within DFTB+
Manuel Pérez Jigato
- [DFTB-Plus-User] How to get the detailed information for every step in detailed.out
jsxz
- [DFTB-Plus-User] Electric field description
sn
- [DFTB-Plus-User] How to get the each 1-shell (s, p, d, etc) for every step
jsxz
- [DFTB-Plus-User] Some question about import Slater-Koster library into Materials Studio 6.0
TanXin
- [DFTB-Plus-User] Regarding PDOS Calculations
Bhatt, Mahesh
- [DFTB-Plus-User] Using DTFB with transition metal oxides
Tyson, Trevor A.
- [DFTB-Plus-User] Fermi Energy
Xiaobao
- [DFTB-Plus-User] R: Fermi Energy
Alessandro Pecchia
- [DFTB-Plus-User] Bug fix of dispersion correction for periodic systems in release 1.2
Christoph Lechner
- [DFTB-Plus-User] Help on melting quartz to obtain amorphous silica
苏锐
- [DFTB-Plus-User] Unit of forces in DFTB+
WU Qi
- [DFTB-Plus-User] point charges
Bhatt, Mahesh
- [DFTB-Plus-User] Input deck for radical - molecule complex
Ol Ga
- [DFTB-Plus-User] Is the MPI parallel version dftb+ available now
Mingtao Li
- [DFTB-Plus-User] good evening
Ha, Tran Van
- [DFTB-Plus-User] DFTB-MD with surfaces and amorphous materials
Vanessa Gruner
- [DFTB-Plus-User] PhD & postdoc opportunity for DFTB+ users
Gemma Solomon
- [DFTB-Plus-User] MPI version
Bálint Aradi
- [DFTB-Plus-User] citation
Bhatt, Mahesh
- [DFTB-Plus-User] optical conductivities
Goldman, Nir
- [DFTB-Plus-User] "Failure in diagonalisation routine dsygvd.." error
Vinay Hegde
- [DFTB-Plus-User] Relativistic Pb parametrization
Andrei Buin
- [DFTB-Plus-User] postdoc position for developing new DFTB parametrization files
Bryan M. Wong
- [DFTB-Plus-User] reference for TotalChargeDifference
WU Qi
- [DFTB-Plus-User] nudged elastic band method
Hongxin Yang
- [DFTB-Plus-User] External field strength units
Vladimir Yushkevich
- [DFTB-Plus-User] Geometry optimization of 2D crystals
Riccardo Petraglia
- [DFTB-Plus-User] DFTB+ compilation error
SK Mahasin Alam (Dr)
- [DFTB-Plus-User] Si parameters for transport calculations
Chee Jiansheng Jansen
- [DFTB-Plus-User] how to use planar gate?
Xiaobao
- [DFTB-Plus-User] MPI Version crashes
Silvio a Beccara
- [DFTB-Plus-User] Fix for the MPI development snapshot
Bálint Aradi
- [DFTB-Plus-User] (no subject)
Niu, Jianbing
- [DFTB-Plus-User] Update MPI-branch
Bálint Aradi
- [DFTB-Plus-User] Wurtzite ZnO surface structure relaxtion problem
LuShaohua
- [DFTB-Plus-User] help
Soujanya Y.
- [DFTB-Plus-User] Analytical second derivative
常盤広明
- [DFTB-Plus-User] error while running SiNW example in the code
n.salami at srbiau.ac.ir
- [DFTB-Plus-User] transitional vectors for SiNW
n.salami at srbiau.ac.ir
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 69, Issue 2
n.salami at srbiau.ac.ir
- [DFTB-Plus-User] Problem in Solving (111) Au electrodes using DFTB+
n.salami at srbiau.ac.ir
- [DFTB-Plus-User] Problem in Solving (100) silicon electrodes using DFTB+
n.salami at srbiau.ac.ir
- [DFTB-Plus-User] Slater-Koster files for Si-B
n.salami at srbiau.ac.ir
- [DFTB-Plus-User] eigenvec.out
Mani Farjam
- [DFTB-Plus-User] limthongleng at gmail.com has indicated you're a friend. Accept?
limthongleng at gmail.com
- [DFTB-Plus-User] Cohesive Energy
Sascha Thinius
- [DFTB-Plus-User] relaxation of SiNW
n.salami at srbiau.ac.ir
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 69, Issue 3
n.salami at srbiau.ac.ir
- [DFTB-Plus-User] Slater-Koster file for Si-B
n.salami at srbiau.ac.ir
- [DFTB-Plus-User] QUASINANO parameter set
Abraham Hmiel
- [DFTB-Plus-User] Slater-Koster parameters of Si-B
n.salami at srbiau.ac.ir
- [DFTB-Plus-User] p-type SiNW
n.salami at srbiau.ac.ir
- [DFTB-Plus-User] You still haven't accepted limthongleng at gmail.com's friend request. Accept?
limthongleng at gmail.com
- [DFTB-Plus-User] PDOS
Mani Farjam
- [DFTB-Plus-User] Run DFTB+ job
khorshed at cc.kogakuin.ac.jp
- [DFTB-Plus-User] SCC error
n.salami at srbiau.ac.ir
- [DFTB-Plus-User] MD runs terminate without warning
Vanessa Gruner
- [DFTB-Plus-User] problem with NEB calculation using DFTB+
malahmer at umbb.dz
- [DFTB-Plus-User] current change due to adsorbing a molecule
n.salami at srbiau.ac.ir
- [DFTB-Plus-User] Slater-Koster files for SiO2
n.salami at srbiau.ac.ir
- [DFTB-Plus-User] Spin constants for fluorine and cobalt
paupitz at rc.unesp.br
- [DFTB-Plus-User] Au-C Slater-Koster files
n.salami at srbiau.ac.ir
- [DFTB-Plus-User] modeling SiNW FET
n.salami at srbiau.ac.ir
- [DFTB-Plus-User] Pt-Pt, Pt-P ans P-P SK-files
abdesslem jedidi
- [DFTB-Plus-User] waveplot-no cube file procuce
孙萍萍
- [DFTB-Plus-User] waveplot-no cube file produce
孙萍萍
- [DFTB-Plus-User] Test
Bálint Aradi
- [DFTB-Plus-User] surface slab calculation don't converge
malahmer at umbb.dz
- [DFTB-Plus-User] How to get HOMO and LUMO in waveplot?
孙萍萍
- [DFTB-Plus-User] Failure in diagonalisation routine zhegvd
. Juita
- [DFTB-Plus-User] Failure in diagonalisation routine zhegvd, non-positive definite overlap! Minor 302 responsible
Mahdi Abedini
- [DFTB-Plus-User] Change Output Frequency for MD Simulations
Jonathan R. Owens
- [DFTB-Plus-User] Band Structure - carbon nanotube
paupitz at rc.unesp.br
- [DFTB-Plus-User] saddle point
ali sadeghi
- [DFTB-Plus-User] How to get charge density difference by DFTB.
孙萍萍
Last message date:
Tue Dec 31 13:48:07 CET 2013
Archived on: Fri Jul 19 10:37:03 CEST 2024
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