siesta-l
Thread
Date
Earlier messages
Later messages
Messages by Thread
[SIESTA-L] Pseudopotential, can not start(VPSOUT)
vikas thakur
Re: [SIESTA-L] Pseudopotential, can not start(VPSOUT)
Edan Scriven
Re: [SIESTA-L] Pseudopotential, can not start(VPSOUT)
vikas thakur
Re: [SIESTA-L] Pseudopotential, can not start(VPSOUT)
Wenxu Zhang
[SIESTA-L] Why so many warnings?
xphdream
Re: [SIESTA-L] Why so many warnings?
Marcos Verissimo Alves
Re: [SIESTA-L] Why so many warnings?
xphdream
[SIESTA-L] help - graph plot
vikas thakur
[SIESTA-L] External Electric Field
M.Sairam Swaroop
[SIESTA-L] external electric field
Cherry Y. Yates
[SIESTA-L] help
vikas thakur
[SIESTA-L] In.tm2.inp
karim rezouali
[SIESTA-L] How to evaluate the contribution of different atomic orbitals
Chaohao Hu
Re: [SIESTA-L] How to evaluate the contribution of different atomic orbitals
Marcos Verissimo Alves
Re: [SIESTA-L] How to evaluate the contribution of different atomic orbitals
Chaohao Hu
Re: [SIESTA-L] How to evaluate the contribution of different atomic orbitals
Marcos Verissimo Alves
Re: [SIESTA-L] How to evaluate the contribution of different atomic orbitals
Chaohao Hu
[SIESTA-L] constructing the full density matrix from *.DM
Anders Odell
[SIESTA-L] standard input-INPUT_DEBUG
Maniopoulou, A (Mina)
[SIESTA-L] Problems with band structure output
Vasilii Artyukhov
[SIESTA-L] test
Chaohao Hu
[SIESTA-L] Density Matrices and supercells
Vasilii Artyukhov
[SIESTA-L] Harris functional + Hf LDA pseudo
Giacomo Giorgi
Re: [SIESTA-L] Harris functional + Hf LDA pseudo
Javier Junquera
[SIESTA-L] k-mesh: unexpected shift
Andrei Postnikov
Re: [SIESTA-L] k-mesh: unexpected shift
Vasilii Artyukhov
Re: [SIESTA-L] k-mesh: unexpected shift
Alberto Garcia
[SIESTA-L] denchar and system size
Maria Fyta
[SIESTA-L] Not enough memory in isolated molecule calcs
hr...@eie.gr
Re: [SIESTA-L] Not enough memory in isolated molecule calcs
hr...@eie.gr
Re: [SIESTA-L] Not enough memory in isolated molecule calcs
Yurko Natanzon
Re: [SIESTA-L] Not enough memory in isolated molecule calcs
hr...@eie.gr
[SIESTA-L] How to set up these parameters in SIESTA
Chaohao Hu
Re: [SIESTA-L] How to set up these parameters in SIESTA
Eduardo Anglada
[SIESTA-L] How to describe the input file for pseudopotental test in ATOM program
王传明
[SIESTA-L] How to fix spins
Mousumi Upadhyay Kahaly
[SIESTA-L] Fix spins & bug in parallel noncollinear spin calculations (was: How to fix spins)
Marcos Verissimo Alves
Re: [SIESTA-L] Fix spins & bug in parallel noncollinear spin calculations (was: How to fix spins)
Vasilii Artyukhov
[SIESTA-L] More on Cholesky, libraries
Marcos Verissimo Alves
Re: [SIESTA-L] More on Cholesky, libraries
Vasilii Artyukhov
[SIESTA-L] Matrix diagonalization: an 8x speed-up of the exact DFT-calculation
Adam Gali
Re: [SIESTA-L] Matrix diagonalization: an 8x speed-up of the exact DFT-calculation
Nichols A. Romero
Re: [SIESTA-L] Fix spins & bug in parallel noncollinear spin calculations (was: How to fix spins)
vorbei
[SIESTA-L] plot LDOS using denchar?
Wang kunpeng
[SIESTA-L] QQ discuss groups for SIESTA: Chinese users
Chenggang Zhou
Re: [SIESTA-L] QQ discuss groups for SIESTA: Chinese users
Huiqun Zhou
[SIESTA-L] LDA pseudopotential for GGA calculations?
Chenggang Zhou
Re: [SIESTA-L] LDA pseudopotential for GGA calculations?
Yurko Natanzon
[SIESTA-L] k-point shifts
Vasilii Artyukhov
Re: [SIESTA-L] k-point shifts
Andrei Postnikov
Re: [SIESTA-L] k-point shifts
Vasilii Artyukhov
Re: [SIESTA-L] SPAM : Re: [SIESTA-L] k-point shifts
Emilio Artacho
Re: [SIESTA-L] k-point shifts
Andrei Postnikov
Re: [SIESTA-L] k-point shifts
Vasilii Artyukhov
[SIESTA-L] Question about ghost atoms
Jiang, Tao
Re: [SIESTA-L] Question about ghost atoms
Yan binghai
[SIESTA-L] Problems Running in Parallel
Thomas Helander
Re: [SIESTA-L] Problems Running in Parallel
Oleksandr Voznyy
[SIESTA-L] parallel run
Saswata Bhattacharya
Re: [SIESTA-L] parallel run
Yurko Natanzon
Re: [SIESTA-L] parallel run
Sebastien LeRoux
[SIESTA-L] Bug in iohs.F
David Prendergast
Re: [SIESTA-L] Bug in iohs.F
Alberto Garcia
[SIESTA-L] Performing relaxation correctly
Yurko Natanzon
Re: [SIESTA-L] Performing relaxation correctly
Yong Liu
Re: [SIESTA-L] Performing relaxation correctly
Marcos Verissimo Alves
Re: [SIESTA-L] Performing relaxation correctly
Yurko Natanzon
Re: [SIESTA-L] Performing relaxation correctly
Marcos Verissimo Alves
[SIESTA-L] SCF convergence problem on large system
Kevin Levasseur-Smith
Re: [SIESTA-L] SCF convergence problem on large system
Adam Gali
Re: [SIESTA-L] SCF convergence problem on large system
Nichols A. Romero
Re: [SIESTA-L] SCF convergence problem on large system
Oleksandr Voznyy
Re: [SIESTA-L] SCF convergence problem on large system
Yurko Natanzon
Re: [SIESTA-L] SCF convergence problem on large system
Vasilii Artyukhov
Re: [SIESTA-L] SCF convergence problem on large system
Kevin Levasseur-Smith
[SIESTA-L] Problem with OrderN Method
François LEBREAU
[SIESTA-L] RE : [SIESTA-L] Problem with OrderN Method
François LEBREAU
[SIESTA-L] How to plot the Charge-density contours corresponding to the valence bands
Wang kunpeng
Re: [SIESTA-L] A question about l ocal magnetic moment
Chaohao Hu
Re: [SIESTA-L] A question about l ocal magnetic moment
Chaohao Hu
[SIESTA-L] order-N method
Mu J. Helien
Re: [SIESTA-L] order-N method
Nichols A. Romero
Re: [SIESTA-L] order-N method
Vasilii Artyukhov
[SIESTA-L] SaveHS option
Eduardo Cruz
[SIESTA-L] A question about local magnetic moment
Chaohao Hu
Re: [SIESTA-L] A question about local magnetic moment
Chaohao Hu
Re: [SIESTA-L] A question about local magnetic moment
Vasilii Artyukhov
Re: [SIESTA-L] A question about local magnetic moment
Gul Rahman
Re: [SIESTA-L] A question about local magnetic moment
Marcos Verissimo Alves
Re: [SIESTA-L] A question about local magnetic moment
Vasilii Artyukhov
Re: [SIESTA-L] A question about local magnetic moment
Marcos Verissimo Alves
Re: [SIESTA-L] A question about local magnetic moment
Vasilii Artyukhov
Re: [SIESTA-L] A question about local magnetic moment
Ricardo Faccio
Re: [SIESTA-L] A question about local magnetic moment
Adam Gali
[SIESTA-L] innovative program
mphilipp
Re: [SIESTA-L] innovative program
Bailey, Steven
Re: [SIESTA-L] innovative program
mphilipp
Re: [SIESTA-L] innovative program
Emilio Artacho
Re: [SIESTA-L] innovative program
Alberto Garcia
Re: [SIESTA-L] innovative program
Alberto Garcia
AW: [SIESTA-L] innovative program
Oganov Artem
[SIESTA-L] comparing total energies between programs
Nichols A. Romero
Re: [SIESTA-L] comparing total energies between programs
Marcos Verissimo Alves
Re: [SIESTA-L] comparing total energies between programs
Nichols A. Romero
[SIESTA-L] pw vs. localized basis and pseudopotentials
Nichols A. Romero
Re: [SIESTA-L] pw vs. localized basis and pseudopotentials
Eduardo Anglada
[SIESTA-L] A request for Cl pseudopotential and basis set
Chaohao Hu
Re: [SIESTA-L] A request for Cl pseudopotential and basis set
huang renzhong
[SIESTA-L] net charge calculation
Yurko Natanzon
Re: [SIESTA-L] net charge calculation
Vasilii Artyukhov
Re: [SIESTA-L] net charge calculation
Yurko Natanzon
Re: [SIESTA-L] net charge calculation
Andrei Postnikov
Re: [SIESTA-L] net charge calculation
Adam Gali
[SIESTA-L] Fwd: [SIESTA-L] net charge calculation
Yurko Natanzon
Re: [SIESTA-L] net charge calculation
Yurko Natanzon
Re: [SIESTA-L] Fwd: [SIESTA-L] net charge calculation
Andrei Postnikov
Re: [SIESTA-L] Fwd: [SIESTA-L] net charge calculation
Oleksandr Voznyy
Re: [SIESTA-L] Fwd: [SIESTA-L] net charge calculation
Miguel Pruneda
Re: [SIESTA-L] Fwd: [SIESTA-L] net charge calculation
Oleksandr Voznyy
[SIESTA-L] how to dope a hole or electron in a bulk crystal?
Wang kunpeng
Re: [SIESTA-L] how to dope a hole or electron in a bulk crystal?
John B. Baba
Re: [SIESTA-L] how to dope a hole or electron in a bulk crystal?
Wang kunpeng
Re: [SIESTA-L] how to dope a hole or electron in a bulk crystal?
Wang kunpeng
Re: [SIESTA-L] how to dope a hole or electron in a bulk crystal?
Vasilii Artyukhov
Re: [SIESTA-L] how to dope a hole or electron in a bulk crystal?
Wang kunpeng
Re: [SIESTA-L] how to dope a hole or electron in a bulk crystal?
Bozidar
Re: [SIESTA-L] how to dope a hole or electron in a bulk crystal?
Bozidar
Re: [SIESTA-L] how to dope a hole or electron in a bulk crystal?
Riccardo Rurali
[SIESTA-L] Convergence of geometry optimization calculations
Yong Liu
Re: [SIESTA-L] Convergence of geometry optimization calculations
Adam Gali
Re: [SIESTA-L] Basis-Optimization
Michael Shin
[SIESTA-L] spin contamination
Rainer Hoft
Re: [SIESTA-L] spin contamination
Vasilii Artyukhov
[SIESTA-L] polarized bands
John B. Baba
Re: [SIESTA-L] polarized bands
Gul Rahman
Re: [SIESTA-L] polarized bands
John B. Baba
[SIESTA-L] about the accuracy of dipole moment
Jian ZHOU
Re: [SIESTA-L] about the accuracy of dipole moment
Marcos Verissimo Alves
[SIESTA-L] SIESTA on quad - core microprocessors
Tomás Peña Ruiz
[SIESTA-L] MOLEKEL
Bozidar
Re: [SIESTA-L] MOLEKEL
Riccardo Rurali
Re: [SIESTA-L] MOLEKEL
Marcel Mohr
Re: [SIESTA-L] MOLEKEL
Geoffrey --
Re: [SIESTA-L] MOLEKEL
Zeila Zanolli
[SIESTA-L] Slab shear
Ian Shuttleworth
Re: [SIESTA-L] Slab shear
Marcos Verissimo Alves
Re: [SIESTA-L] Slab shear
Ian Shuttleworth
[SIESTA-L] MPI interface
Vasilii Artyukhov
Re: [SIESTA-L] MPI interface
bipul rakshit
Re: [SIESTA-L] MPI interface
Vasilii Artyukhov
[SIESTA-L] implementation question about MeshCutoff
Nichols A. Romero
Re: [SIESTA-L] implementation question about MeshCutoff
Eduardo Anglada
[SIESTA-L] symmetry
Anders Odell
Re: [SIESTA-L] NonCollinear-Magnetism
Gul Rahman
[SIESTA-L] How to fix some of the atoms while doing relaxation
Clutch Q. J. Fan
Re: [SIESTA-L] How to fix some of the atoms while doing relaxation
Yurko Natanzon
Re: [SIESTA-L] How to fix some of the atoms while doing relaxation
Marcos Verissimo Alves
Re: [SIESTA-L] How to fix some of the atoms while doing relaxation
Rainer Hoft
[SIESTA-L] optimization of the lattice constant of GaN:Wurtzite structure
Mu J. Helien
Re: [SIESTA-L] optimization of the lattice constant of GaN:Wurtzitestructure
Adam Gali
[SIESTA-L] About workfunction
Septhiroth Lo
Re: [SIESTA-L] About workfunction
Marcos Verissimo Alves
Re: [SIESTA-L] About workfunction
Rainer Hoft
Re: [SIESTA-L] About workfunction
Javier Junquera
[SIESTA-L] Hello!
luckstar05
[SIESTA-L] Compilation error, How to start siesta programming
murali krishna
Re: [SIESTA-L] Compilation error, How to start siesta programming
Eduardo Anglada
[SIESTA-L] phonon calculation problem
bipul rakshit
[SIESTA-L] phonon calculation problem
bipul rakshit
Re: [SIESTA-L] phonon calculation problem
Vasilii Artyukhov
[SIESTA-L] kgrid_cutoff
bipul rakshit
Re: [SIESTA-L] kgrid_cutoff
Vasilii Artyukhov
[SIESTA-L] kgrid_cutoff
bipul rakshit
[SIESTA-L] formation energy
Saswata Bhattacharya
Re: [SIESTA-L] formation energy
Bozidar
Re: [SIESTA-L] formation energy
Saswata Bhattacharya
[SIESTA-L] Compilation error and how to start siesta programming
murali krishna
[SIESTA-L] why so big force on the atoms :((
Wang kunpeng
Re: [SIESTA-L] why so big force on the atoms :((
Nichols A. Romero
Re: [SIESTA-L] why so big force on the atoms :((
Wang kunpeng
[SIESTA-L] Geo-Optimization
Neil Dixon
Re: [SIESTA-L] Geo-Optimization
Eduardo Anglada
[SIESTA-L] xmgrace
mian shabbir
Re: [SIESTA-L] xmgrace
apostnik
Re: [SIESTA-L] xmgrace
Nikolaos Beglitis
Re: [SIESTA-L] xmgrace
Yurko Natanzon
[SIESTA-L] the pseudopotential of Ga and N for GaN bulk
Mu J. Helien
Re: [SIESTA-L] the pseudopotential of Ga and N for GaN bulk
Oleksandr Voznyy
Re: [SIESTA-L] the pseudopotential of Ga and N for GaN bulk
Mu J. Helien
Re: [SIESTA-L] the pseudopotential of Ga and N for GaN bulk
Matheus Paes Lima
Re: [SIESTA-L] the pseudopotential of Ga and N for GaN bulk
Marcos Verissimo Alves
Re: [SIESTA-L] the pseudopotential of Ga and N for GaN bulk
Mu J. Helien
Re: [SIESTA-L] the pseudopotential of Ga and N for GaN bulk
Marcos Verissimo Alves
Re: [SIESTA-L] the pseudopotential of Ga and N for GaN bulk
Mu J. Helien
Re: [SIESTA-L] the pseudopotential of Ga and N for GaN bulk
Marcos Verissimo Alves
Re: [SIESTA-L] the pseudopotential of Ga and N for GaN bulk
Mu J. Helien
[SIESTA-L] How to compile siesta on linux systems
murali krishna
Re: [SIESTA-L] How to compile siesta on linux systems
Vasilii Artyukhov
[SIESTA-L] Amorphous silica
Giacomo Giorgi
Re: [SIESTA-L] Amorphous silica
Benoit Magali
Earlier messages
Later messages