siesta-l
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Re: [SIESTA-L] NVT to NVE
Eduardo Anglada
Re: [SIESTA-L] NVT to NVE
P E LANDERVILLE III
[SIESTA-L] DSTEQR error
R.C.Pasianot
Re: [SIESTA-L] DSTEQR error
Eduardo Anglada
Re: [SIESTA-L] DSTEQR error
R.C.Pasianot
[SIESTA-L] GGA calculations and BSSE corrections
Roberto Sapiens
Re: [SIESTA-L] GGA calculations and BSSE corrections
Eduardo Anglada
[SIESTA-L] How to store the basis
Yusia Rosee
Re: [SIESTA-L] How to store the basis
Eduardo Anglada
[SIESTA-L] Born charges for selected atoms
Natalia Martsinovich
Re: [SIESTA-L] How to store the basis
Yusia Rosee
Re: [SIESTA-L] How to store the basis
Eduardo Anglada
[SIESTA-L] Surface buckling
John Appleton
Re: [SIESTA-L] Surface buckling
Yong Liu
[SIESTA-L] ChemicalPotential and zero neighbors for orbital
Bartek Szyja
[SIESTA-L] ChemicalPotential and zero neighbors for orbital
Dahbia Ammi
[SIESTA-L] RE : [SIESTA-L] ChemicalPotential and zero neighbors for orbital
Dahbia Ammi
[SIESTA-L] RE : [SIESTA-L] ChemicalPotential and zero neighbors for orbital
Dahbia Ammi
[SIESTA-L] Parellelization overview
R.C.Pasianot
Re: [SIESTA-L] Parellelization overview
Eduardo Anglada
Re: [SIESTA-L] Parellelization overview
R.C.Pasianot
Re: [SIESTA-L] Parellelization overview
Yurko Natanzon
Re: [SIESTA-L] Parellelization overview
R.C.Pasianot
Re: [SIESTA-L] Parellelization overview
Oleksandr Voznyy
Re: [SIESTA-L] Parellelization overview
R.C.Pasianot
Re: [SIESTA-L] question on siesta_forces
pasianot
Re: [SIESTA-L] question on siesta_forces
Eduardo Anglada
Re: [SIESTA-L] Parellelization overview
R.C.Pasianot
Re: [SIESTA-L] Parellelization overview
R.C.Pasianot
Re: [SIESTA-L] Parellelization overview
R.C.Pasianot
Re: [SIESTA-L] Parellelization overview
R.C.Pasianot
[SIESTA-L] Fireball basis set
Kamaram Munira
[SIESTA-L] Ge pseudo and basis
zubaer
[SIESTA-L] equilibrium geometrie
Dahbia Ammi
Re: [SIESTA-L] equilibrium geometrie
N H
[SIESTA-L] RE : Re: [SIESTA-L] equilibrium geometrie
Dahbia Ammi
Re: [SIESTA-L] RE : Re: [SIESTA-L] equilibrium geometrie
N H
Re: [SIESTA-L] RE : Re: [SIESTA-L] equilibrium geometrie
N H
[SIESTA-L] RE : Re: [SIESTA-L] equilibrium geometrie
Dahbia Ammi
Re: [SIESTA-L] RE : Re: [SIESTA-L] equilibrium geometrie
Marcos Verissimo Alves
Re: [SIESTA-L] equilibrium geometrie
Dahbia Ammi
Re: [SIESTA-L] equilibrium geometrie
Nabil BERKAINE
[SIESTA-L] equilibrium geometrie
Dahbia Ammi
Re: [SIESTA-L] equilibrium geometrie
Nabil BERKAINE
Re: [SIESTA-L] equilibrium geometrie
Adjaoud Omar
[SIESTA-L] RE : Re: [SIESTA-L] equilibrium geometrie
Dahbia Ammi
[SIESTA-L] compilation
Alexandre Lebon
Re: [SIESTA-L] compilation
Eduardo Anglada
[SIESTA-L] Failure to converge
Marcos Verissimo Alves
Re: [SIESTA-L] Failure to converge
Emilio Artacho
Re: [SIESTA-L] Failure to converge
Marcos Verissimo Alves
Re: [SIESTA-L] Failure to converge
X. Feng
[SIESTA-L] gnubands error
Ricardo Faccio
Re: [SIESTA-L] gnubands error
Mariusz Krawiec
Re: [SIESTA-L] gnubands error
Ricardo Faccio
Re: [SIESTA-L] compilation
Marcos Verissimo Alves
Re: [SIESTA-L] compilation
Oleksandr Voznyy
[SIESTA-L] compilation
eb na
[SIESTA-L] BSSE-corrected calculation of binding energy for chemisorption
Roberto Sapiens
Re: [SIESTA-L] BSSE-corrected calculation of binding energy for chemisorption
Oleksandr Voznyy
[SIESTA-L] question about Pseudopotential testing
bipul rakshit
[SIESTA-L] Final energies
Marcel Mohr
[SIESTA-L] calculation of rare-earth antimonide
bipul rakshit
[SIESTA-L] LDA and GGA pseudo
cornil david
[SIESTA-L] Dielectric function
Dahbia Ammi
Re: [SIESTA-L] LDA and GGA pseudo
Marcos Verissimo Alves
Re: [SIESTA-L] LDA and GGA pseudo
Roberto Sapiens
Re: [SIESTA-L] LDA and GGA pseudo
Marcos Verissimo Alves
Re: [SIESTA-L] LDA and GGA pseudo
Abramov, Alexander V
Re: [SIESTA-L] plotting LDOS
reza behnam
Re: [SIESTA-L] plotting LDOS
apostnik
[SIESTA-L] about phonon frequency
bipul rakshit
[SIESTA-L] Binding energy O2 with GGA
Roberto Sapiens
Re: [SIESTA-L] Binding energy O2 with GGA
N H
Re: [SIESTA-L] Binding energy O2 with GGA
Roberto Sapiens
Re: [SIESTA-L] Binding energy O2 with GGA
Riccardo Rurali
Re: [SIESTA-L] Binding energy O2 with GGA
N H
Re: [SIESTA-L] Binding energy O2 with GGA
Roberto Sapiens
Re: [SIESTA-L] Binding energy O2 with GGA
Riccardo Rurali
Re: [SIESTA-L] Binding energy O2 with GGA
N H
Re: [SIESTA-L] Binding energy O2 with GGA
Yurko Natanzon
Re: [SIESTA-L] Binding energy O2 with GGA
Abramov, Alexander V
Re: [SIESTA-L] Binding energy O2 with GGA
Oleksandr Voznyy
Re: [SIESTA-L] Binding energy O2 with GGA
Roberto Sapiens
Re: [SIESTA-L] Binding energy O2 with GGA
Oleksandr Voznyy
[SIESTA-L] Pseudopotential for N
Ghanshyam Pilania
[SIESTA-L] Hamiltonian Matrix format
Thomas Sadowski
Re: [SIESTA-L] Hamiltonian Matrix format
Yurko Natanzon
[SIESTA-L] Energyshift
eb na
Re: [SIESTA-L] Energyshift
Simon Dubois
Re: [SIESTA-L] Energyshift
Eduardo Anglada
[SIESTA-L] Invitation to join ASDN.NET - edicational web portal
Anatoli Korkin
[SIESTA-L] Cluster calculation
Kamaram Munira
Re: [SIESTA-L] Cluster calculation
apostnik
Re: [SIESTA-L] Cluster calculation
Vasilii Artyukhov
Re: [SIESTA-L] Cluster calculation
Abraham Hmiel
[SIESTA-L] HOMO_LUMO_levels
cornil david
Re: [SIESTA-L] HOMO_LUMO_levels
Riccardo Rurali
Re: [SIESTA-L] HOMO_LUMO_levels
Oleksandr Voznyy
[SIESTA-L] distribution of cahrges
Dahbia Ammi
Re: [SIESTA-L] distribution of cahrges
zubaer
[SIESTA-L] RE : Re: [SIESTA-L] distribution of cahrges
Dahbia Ammi
[SIESTA-L] distribution of cahrges
Dahbia Ammi
Re: [SIESTA-L] distribution of cahrges
Eduardo Anglada
[SIESTA-L] Thick/thin slabs
Ian Shuttleworth
Re: [SIESTA-L] Thick/thin slabs
Tomasz Kostyrko
Re: [SIESTA-L] Thick/thin slabs
Oleksandr Voznyy
Re: [SIESTA-L] Thick/thin slabs
Ian Shuttleworth
[SIESTA-L] IBM-Xlf parallel compilation problem
Min-Cheol Kim
[SIESTA-L] Error in compiling( libfdf.a module could not be located, perhaps)
vikas sharma
Re: [SIESTA-L] Error in compiling( libfdf.a module could not be located, perhaps)
Eduardo Anglada
[SIESTA-L] Thanks for Re: [SIESTA-L] fixed atomic position while moving cellparameters
Alexandre Lebon
[SIESTA-L] fixed atomic position while moving cell parameters
Alexandre Lebon
Re: [SIESTA-L] fixed atomic position while moving cell parameters
Konstantin Rushchanskii
Re: [SIESTA-L] fixed atomic position while moving cell parameters
Vasilii Artyukhov
Re: [SIESTA-L] fixed atomic position while moving cell parameters
Marcos Verissimo Alves
[SIESTA-L] Pseudopotential and basis for Pt, and Ir
Ali Jaafar
[SIESTA-L] Calculations with different isotopes
Derek A. Stewart
Re: [SIESTA-L] Calculations with different isotopes
Marcos Verissimo Alves
[SIESTA-L] pp file for cobalt and W
reza behnam
[SIESTA-L] Pseudo Potantial
GOKHAN SURUCU
[SIESTA-L] RE : [SIESTA-L] Pseudo Potantial
karim rezouali
[SIESTA-L] Reading HS file ( Hamitonian and Overlap matrices)
Luis Agapito
[SIESTA-L] Titanium dioxide nanotubes
navaratnarajah kuganathan
Re: [SIESTA-L] Titanium dioxide nanotubes
Roberto Sapiens
Re: [SIESTA-L] Titanium dioxide nanotubes
navaratnarajah kuganathan
Re: [SIESTA-L] Titanium dioxide nanotubes
Roberto Sapiens
[SIESTA-L] Optimized parameters for Cd, Zn and S
vikas thakur
[SIESTA-L] Instability in O(N) algoritm
Alexander Dub
[SIESTA-L] pseudopotential for Pt
Mohammad khazaei
Re: [SIESTA-L] pseudopotential for Pt
Bozidar
Re: [SIESTA-L] pseudopotential for Pt
Roberto Sapiens
[SIESTA-L] A Negative Electron Affinity !
Michel Sassi
[SIESTA-L] Interatomic distance and pseudopotential cutoff
zubaer
[SIESTA-L] optimized babsis for Au?
Cherry Y. Yates
Re: [SIESTA-L] optimized babsis for Au?
Oleksandr Voznyy
[SIESTA-L] DZP basis for elements with semicore states
X. Feng
Re: [SIESTA-L] DZP basis for elements with semicore states
Marcos Verissimo Alves
Re: [SIESTA-L] DZP basis for elements with semicore states
X. Feng
Re: [SIESTA-L] DZP basis for elements with semicore states
Marcos Verissimo Alves
Re: [SIESTA-L] DZP basis for elements with semicore states
X. Feng
Re: [SIESTA-L] DZP basis for elements with semicore states
Andrei Postnikov
Re: [SIESTA-L] DZP basis for elements with semicore states
X. Feng
Re: [SIESTA-L] DZP basis for elements with semicore states
Andrei Postnikov
[SIESTA-L] Pseudo potentials for P and F
Min Seung Kyu
[SIESTA-L] extraction of .pdos with utility of pdos in version 2.0
Alexandre Lebon
Re: [SIESTA-L] extraction of .pdos with utility of pdos in version 2.0
N H
Re: [SIESTA-L] extraction of .pdos with utility of pdos in version 2.0
Marcos Verissimo Alves
Re: [SIESTA-L] extraction of .pdos with utility of pdos in version2.0
Alexandre Lebon
Re: [SIESTA-L] extraction of .pdos with utility of pdos in version2.0
Marcos Verissimo Alves
Re: [SIESTA-L] Reading error in atom.f
Alexandre Lebon
[SIESTA-L] Geometry of a transition state
Abramov, Alexander V
Re: [SIESTA-L] Geometry of a transition state
Marcos Verissimo Alves
Re: [SIESTA-L] Geometry of a transition state
Oleksandr Voznyy
[SIESTA-L] Doubts in all-electron calculations for O
Marcos Verissimo Alves
[SIESTA-L] Follow-up on all-electron calculations for O - bug?
Marcos Verissimo Alves
[SIESTA-L] XCrysden and Denchar Output
Thomas Sadowski
[SIESTA-L] Posible SPAM: Re: [SIESTA-L] XCrysden and Denchar Output
Oleksandr Voznyy
Re: [SIESTA-L] XCrysden and Denchar Output
reza behnam
Re: [SIESTA-L] XCrysden and Denchar Output
Thomas Sadowski
[SIESTA-L] Getting charge density from denchar
Sungjong Woo
[SIESTA-L] list
RH Miwa
Re: [SIESTA-L] list
RH Miwa
Re: [SIESTA-L] list
RH Miwa
[SIESTA-L] Logarithmic grids
Marcos Verissimo Alves
[SIESTA-L] total charge density
Sungjong Woo
Re: [SIESTA-L] total charge density
Yurko Natanzon
Re: [SIESTA-L] total charge density
Oleksandr Voznyy
Re: [SIESTA-L] total charge density
Sungjong Woo
Re: [SIESTA-L] total charge density
Oleksandr Voznyy
[SIESTA-L] Max. Energy range
vikas thakur
Re: [SIESTA-L] Max. Energy range
Martin Blaber
[SIESTA-L] [Fwd: [Campos] İlt: PSEUDOPOT (pl ease help me )]
Marcin Dulak
[SIESTA-L] question about binding eneriges
Pablo Denis
Re: [SIESTA-L] question about binding eneriges
Marcos Verissimo Alves
[SIESTA-L] Ni GGA or LAD pseudopotential
Shi, Ning
[SIESTA-L] MD.ATforPhonon block
vikas sharma
[SIESTA-L] MD.ATforPhonon block
vikas sharma
[SIESTA-L] Optical calculations
vikas thakur
[SIESTA-L] Mn3+ pseudopotential
Dai Jun
[SIESTA-L] Compiling and Converting .RHO to .XSF
Eric Sadani
[SIESTA-L] Compiling and Converting .RHO to .XSF
Eric Sadani
[SIESTA-L] Molecular binding energy
John Appleton
Re: [SIESTA-L] Molecular binding energy
Marcos Verissimo Alves
[SIESTA-L] Differences in the spin polarization
Roberto Sapiens
Re: [SIESTA-L] Differences in the spin polarization
Vasilii Artyukhov
Re: [SIESTA-L] Differences in the spin polarization
Roberto Sapiens
Re: [SIESTA-L] Differences in the spin polarization
Vasilii Artyukhov
[SIESTA-L] [Fwd: Strange results for charge density]
Marcos Verissimo Alves
Re: [SIESTA-L] [Fwd: Strange results for charge density]
Oleksandr Voznyy
[SIESTA-L] Atomic energies and BSSE
John Appleton
Re: [SIESTA-L] Atomic energies and BSSE
Marcos Verissimo Alves
[SIESTA-L] GGA PBE pseudopotentials for Cr,V,Mg,O
X. Feng
[SIESTA-L] dipole moment vs. Mulliken populations of a water molecule
Sungjong Woo
Re: [SIESTA-L] dipole moment vs. Mulliken populations of a watermolecule
Oleksandr Voznyy
Re: [SIESTA-L] dipole moment vs. Mulliken populations of a watermolecule
Sungjong Woo
Re: [SIESTA-L] dipole moment vs. Mulliken populations of a watermolecule
Marcos Verissimo Alves
Re: [SIESTA-L] dipole moment vs. Mulliken populations of a watermolecule
Oleksandr Voznyy
[SIESTA-L] Strange results for charge density
Marcos Verissimo Alves
Re: [SIESTA-L] Strange results for charge density
Alberto Garcia
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