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[SIESTA-L] How to add a 3s diffuse function for carbon valence electrons
Elham Beheshti
[SIESTA-L] How to add a 3s diffuse function for carbon valence electrons
Elham Beheshti
[SIESTA-L] undefined reference to `getarg_' undefined reference to `iargc_'
Руслан Жачук
Re: [SIESTA-L] undefined reference to `getarg_' undefined reference to `iargc_'
R.C.Pasianot
Re: [SIESTA-L] undefined reference to `getarg_' undefined reference to `iargc_'
Lifeng Sun
Re: [SIESTA-L] undefined reference to `getarg_' undefined reference to `iargc_'
Руслан Жачук
[SIESTA-L] Please, help with DENCHAR...
Руслан Жачук
[SIESTA-L] Reading different density matrices
R.C.Pasianot
[SIESTA-L] DENCHAR compilation error
Руслан Жачук
[SIESTA-L] problem in basis set generation
sonu kumar
[SIESTA-L] Velocity units in XV file
R.C.Pasianot
[SIESTA-L] K-grid cutoff problem
Elham Beheshti
Re: [SIESTA-L] K-grid cutoff problem
R.C.Pasianot
[SIESTA-L] How can I make a crystal geometry file?
Reza Kalantari
Re: [SIESTA-L] How can I make a crystal geometry file?
Gleb Ganeline
[SIESTA-L] error while running ae.sh script
sonu kumar
[SIESTA-L] 2D cell optimization
Herbert Fruchtl
Re: [SIESTA-L] 2D cell optimization
Hui Tang
[SIESTA-L] Pseudopotential and basis set for Carbon atoms in graphene
Elham Beheshti
[SIESTA-L] Lithium basis
Cherry Y. Yates
Re: [SIESTA-L] [*] Re: [SIESTA-L] question about elastic constant
bipul rakshit
[SIESTA-L] compilation error in SGI?
Carlos Cardenas
Re: [SIESTA-L] [*] Re: [SIESTA-L] [*] Re: [SIESTA-L] question about elastic constant
Sushil Auluck
[SIESTA-L] question about elastic constant
bipul rakshit
[SIESTA-L] the problem in compiling rho2xsf.f
jw wei
[SIESTA-L] the problem in compiling rho2xsf.f
jw wei
Re: [SIESTA-L] the problem in compiling rho2xsf.f
apostnik
Re: [SIESTA-L] the problem in compiling rho2xsf.f
jw wei
Re: [SIESTA-L] the problem in compiling rho2xsf.f
apostnik
Re: [SIESTA-L] the problem in compiling rho2xsf.f
jw wei
[SIESTA-L] problem with vibrational frequencies
Ben Martin
Re: [SIESTA-L] problem with vibrational frequencies
apostnik
[SIESTA-L] Crystalline phonon Calculations
John Appleton
Re: [SIESTA-L] question about elastic constant
Sushil Auluck
Re: [SIESTA-L] question about elastic constant
bipul rakshit
Re: [SIESTA-L] question about elastic constant
Herbert Fruchtl
Re: [SIESTA-L] question about elastic constant
Valentin Karassev
Re: [SIESTA-L] question about elastic constant
Valentin Karassev
[SIESTA-L] The meaning of semicore state
shihitwh
[SIESTA-L] semicore state meaning
daijianhong001
Re: [SIESTA-L] semicore state meaning
Hui Tang
Re: [SIESTA-L] semicore state meaning
Scott Beckman
[SIESTA-L] Wave Functions ONLY at Gamma k-point
Lorenzo DAmore
[SIESTA-L] ON.ChemicalPotentialUse in parallel mode
Reza Kalantari
Re: [SIESTA-L] ON.ChemicalPotentialUse in parallel mode
Pablo Ordejón Rontomé
[SIESTA-L] Problem in converging of ordern solutionmethod for medium size system
Reza Kalantari
[SIESTA-L] Band dispersion calculation
Giacomo Giorgi
[SIESTA-L] Phonon-DOS
karim rezouali
Re: [SIESTA-L] Phonon-DOS
Markus Kaukonen
[SIESTA-L] Compilation Error
bjnagare
[SIESTA-L] relativistic corrections
tim evans
Re: [SIESTA-L] relativistic corrections
tim evans
[SIESTA-L] DENCHAR RUNNING ERROR
Ana Belén Muñoz García
[SIESTA-L] How do I compile with MPI but without shared objects linking at runtime?
Ray Sheppard
Re: [SIESTA-L] How do I compile with MPI but without shared objectslinking at runtime?
Daniel Jana
Re: [SIESTA-L] How do I compile with MPI but without shared objectslinkingat runtime?
Ray Sheppard
[SIESTA-L] Compile problem : redeclared MPI data types
Scott Beckman
Re: [SIESTA-L] Compile problem : redeclared MPI data types
Scott Beckman
Re: [SIESTA-L] Compile problem : redeclared MPI data types
Javier Junquera
Re: [SIESTA-L] Compile problem : redeclared MPI data types
Beckman, Scott P [M S E]
Re: [SIESTA-L] Compile problem : redeclared MPI data types
Junquera Quintana, Francisco Javier
Re: [SIESTA-L] Compile problem : redeclared MPI data types
Scott Beckman
[SIESTA-L] orderN problem
shihitwh
Re: [SIESTA-L] orderN problem
apostnik
Re: [SIESTA-L] orderN problem
N H
[SIESTA-L] Error in SIESTA - some parameter should be changed in the pseudopotential generation procedure
Gleb Ganeline
[SIESTA-L] for Au basis parameter
김명자
Re: [SIESTA-L] for Au basis parameter
apostnik
Re: [SIESTA-L] for Au basis parameter
김명자
[SIESTA-L] Starting with SIESTA: what to do from the very beginning?
Andrew A
Re: [SIESTA-L] Starting with SIESTA: what to do from the very beginning?
Gleb Ganeline
[SIESTA-L] Tips for symmetry?
Ben Martin
Re: [SIESTA-L] Tips for symmetry?
David Strubbe
Re: [SIESTA-L] Tips for symmetry?
Vasilii Artyukhov
Re: [SIESTA-L] Tips for symmetry?
Adam Gali
[SIESTA-L] calculation of crystal orbital overlap population?
Kyriakos Kachrimanis
[SIESTA-L] old pseudopotential- siesta needs a newer version ERROR message in siesta
Gleb Ganeline
Re: [SIESTA-L] old pseudopotential- siesta needs a newer version ERROR message in siesta
Hong J.W.
Re: [SIESTA-L] old pseudopotential- siesta needs a newer versionERROR message in siesta
Mohan
[SIESTA-L] PAO.Basis HELP with coding needed!
Gleb Ganeline
[SIESTA-L] for bulk optimization
김명자
Re: [SIESTA-L] for bulk optimization
pasianot
Re: [SIESTA-L] for bulk optimization
김명자
[SIESTA-L] How to specify PAO.Basis manually?
Руслан Жачук
Re: [SIESTA-L] How to specify PAO.Basis manually?
kuilin lu
[SIESTA-L] phonon calculation
shihitwh
Re: [SIESTA-L] phonon calculation
Christopher Rowan
[SIESTA-L] lattice parameter of GGA
samtong
Re: [SIESTA-L] lattice parameter of GGA
Sridhar Neelamraju
Re: [SIESTA-L] lattice parameter of GGA
samtong
Re: [SIESTA-L] lattice parameter of GGA
N H
Re: [SIESTA-L] lattice parameter of GGA
samtong
[SIESTA-L] Elastic constant
bipul rakshit
[SIESTA-L] post-processing of spin components
vagner rigo
[SIESTA-L] Siesta and GPU ?
Philippe Blaise
[SIESTA-L] Consulta sobre NetCharge
Mariana Isabel Rojas
Re: [SIESTA-L] Consulta sobre NetCharge
David Strubbe
[SIESTA-L] Bug fixed in verlet routine. Solution to the Cholesky error...
Andres Aguado
Re: [SIESTA-L] Bug fixed in verlet routine. Solution to the Cholesky error...
Jose A. Torres
[SIESTA-L] degeneracy in SIESTA vs. CRYSTAL06
Ben Martin
[SIESTA-L] Fermid: qtot,sumq= 2687.9999999999736 NaN
Markus Kaukonen
[SIESTA-L] Fwd: Fermid: qtot,sumq= 2687.9999999999736 NaN
Markus Kaukonen
[SIESTA-L] How is LDOS obtained in SIESTA?
Zheng Liu
[SIESTA-L] BandLines for graphite
Guillermina Luque
Re: [SIESTA-L] Fermi energy with DOS
apostnik
[SIESTA-L] Question about Mulliken Population Analysis
Ricardo Wagner Nunes
Re: [SIESTA-L] Question about Mulliken Population Analysis
Christopher Rowan
[SIESTA-L] Version 3.0?! Still not available?!
N H
[SIESTA-L] how to deal with fermi energy when I plot the density of states
shihitwh
[SIESTA-L] how to deal with fermi energy when I plot the density of states
shihitwh
Re: [SIESTA-L] how to deal with fermi energy when I plot the density of states
Jeffei Xu
Re: [SIESTA-L] how to deal with fermi energy when I plot the density of states
Jeffei Xu
[SIESTA-L] Siesta Pseudopotential Database
Christopher Rowan
Re: [SIESTA-L] Siesta Pseudopotential Database
Eric Perim
[SIESTA-L] Strange behavior when running in parallel
bipul rakshit
[SIESTA-L] Cu - pseudopotential
Shah, Zoya
[SIESTA-L] Fermi energy problem in density of states
shihitwh
[SIESTA-L] Fermi energy problem in density of states
shihitwh
Re: [SIESTA-L] Fermi energy problem in density of states
David Strubbe
[SIESTA-L] compilation problem parallel SIESTA 2
Paul Crawford
[SIESTA-L] Compilation Problem Parallel Siesta 2
Paul Crawford
[SIESTA-L] WARNING: High Pressure calculation!
Руслан Жачук
Re: [SIESTA-L] WARNING: High Pressure calculation!
apostnik
Re: [SIESTA-L] WARNING: High Pressure calculation!
Руслан Жачук
Re: [SIESTA-L] WARNING: High Pressure calculation!
Herbert Fruchtl
Re: [SIESTA-L] Linking problem when trying to get a parallel SIESTA 2.0.2
Marcos Verissimo Alves
[SIESTA-L] A draft of small personal tutorial
apostnik
Re: [SIESTA-L] A draft of small personal tutorial
Nguyen Ngoc Ha
Re: [SIESTA-L] A draft of small personal tutorial
Jose A.
Re: [SIESTA-L] A draft of small personal tutorial
John Appleton
Re: [SIESTA-L] A draft of small personal tutorial
apostnik
Re: [SIESTA-L] A draft of small personal tutorial
Zhong-Li Liu
Re: [SIESTA-L] A draft of small personal tutorial
Zhong-Li Liu
Re: [SIESTA-L] A draft of small personal tutorial
apostnik
Re: [SIESTA-L] A draft of small personal tutorial
Zhong-Li Liu
Re: [SIESTA-L] A draft of small personal tutorial
Eric Perim
[SIESTA-L] Calculation at high pressure
bipul rakshit
[SIESTA-L] Problem with lattice parameter of Cr
fatah chiter
Re: [SIESTA-L] Problem with lattice parameter of Cr
apostnik
[SIESTA-L] CNT and molecules Interaction Simulation
Reza Kalantari
Re: [SIESTA-L] Posible SPAM: Citation for ATOM
shihitwh
Re: [SIESTA-L] Posible SPAM: Citation for ATOM
Emilio Artacho
Re: [SIESTA-L] Posible SPAM: Citation for ATOM
Jose A. Torres
[SIESTA-L] DOS is not in accordance with the band structure
zhiyong wang
Re: [SIESTA-L] DOS is not in accordance with the band structure
Pablo A. Denis
Re: [SIESTA-L] DOS is not in accordance with the band structure
zhiyong wang
[SIESTA-L] Molecules Interaction suaitable basis set
Reza Kalantari
Re: [SIESTA-L] Molecules Interaction suaitable basis set
Pablo A. Denis
[SIESTA-L] mulliken population
zhiyong wang
[SIESTA-L] Severe Error
Eric Perim
Re: [SIESTA-L] Severe Error
Marcos Verissimo Alves
Re: [SIESTA-L] Severe Error
Eric Perim
Re: [SIESTA-L] Severe Error
Edan Scriven
Re: [SIESTA-L] Severe Error
Eric Perim
[SIESTA-L] (urgent) warning: XV file not found
tim evans
Re: [SIESTA-L] (urgent) warning: XV file not found
apostnik
Re: [SIESTA-L] (urgent) warning: XV file not found
Ravi Agrawal
Re: [SIESTA-L] (urgent) warning: XV file not found
tim evans
[SIESTA-L] Parallel version of Siesta
Reza Kalantari
Re: [SIESTA-L] Parallel version of Siesta
Dr. Hauke Paulsen
[SIESTA-L] SIESTA 3.0
Sophia Nishad
Re: [SIESTA-L] SIESTA 3.0
Jose A. Torres
[SIESTA-L] siesta 3.0
Anna Jagielska
[SIESTA-L] peaks in imaginary part of dielectric function
florine bonald
[SIESTA-L] LDA in rare-earth Nitride
bipul rakshit
[SIESTA-L] projected density of states+fermi level
Alex Wagner
Re: [SIESTA-L] projected density of states+fermi level
Sushil Auluck
[SIESTA-L] siesta parallel version install problem
shihitwh
[SIESTA-L] visulalizing substitute
tim evans
Re: [SIESTA-L] visulalizing substitute
Oleksandr Voznyy
[SIESTA-L] using files of a previous run
Sophia Nishad
Re: [SIESTA-L] using files of a previous run
Heiko Dumlich
Re: [SIESTA-L] using files of a previous run
Sophia Nishad
Re: [SIESTA-L] using files of a previous run
Martsinovich, Natalia
[SIESTA-L] NaN problem in the documents
shihitwh
Re: [SIESTA-L] NaN problem in the documents
Sridhar Neelamraju
[SIESTA-L] how to calculate phonon density of states
shihitwh
[SIESTA-L] K-mesh scaling for larger supercell
Sophia Nishad
Re: [SIESTA-L] K-mesh scaling for larger supercell
Ravi Agrawal
[SIESTA-L] another vib2xsf problem
shihitwh
Re: [SIESTA-L] vib2xsf problem
apostnik
[SIESTA-L] vib2xsf problem
shihitwh
[SIESTA-L] empty output in plstm
Руслан Жачук
Re: [SIESTA-L] empty output in plstm
Sushil Auluck
Re: [SIESTA-L] empty output in plstm
Руслан Жачук
[SIESTA-L] memory requirement
Walter Cañón
Re: [SIESTA-L] memory requirement
Ricardo Faccio
Re: [SIESTA-L] memory requirement
Pablo A. Denis
[SIESTA-L] help fiel for make.arch?
Jonas Baltrusaitis
[SIESTA-L] orderN calculation stability
Rabone, Jeremy
[SIESTA-L] Quad-core question?
Walter Cañón
Re: [SIESTA-L] Quad-core question?
Marcel Mohr
Re: [SIESTA-L] Quad-core question?
Walter Cañón
[SIESTA-L] ./configure: Permission denied
Jonas Baltrusaitis
Re: [SIESTA-L] ./configure: Permission denied
Edan Scriven
Re: [SIESTA-L] ./configure: Permission denied
Ravi Agrawal
Re: [SIESTA-L] ./configure: Permission denied
Jonas Baltrusaitis
Re: [SIESTA-L] ./configure: Permission denied
Jonas Baltrusaitis
[SIESTA-L] Numerical radial shape
John Appleton
Re: [SIESTA-L] Numerical radial shape
apostnik
Earlier messages