siesta-l
Thread
Date
Earlier messages
Later messages
Messages by Thread
[SIESTA-L] problem in parallel installation of siesta
vahid rezai
[SIESTA-L] Magnetic and non magnetic configuration issue in 4x4 Fe-doped graphene
Hugo Andrés
[SIESTA-L] Question about sisl geometry creation
Zerota Achili
Re: [SIESTA-L] Question about sisl geometry creation
Nick Papior
[SIESTA-L] Compiling and running Siesta with openMPI-2.0.2, gfortran-6.3.0 (Debian 9)
Karen Fidanyan
Re: [SIESTA-L] Compiling and running Siesta with openMPI-2.0.2, gfortran-6.3.0 (Debian 9)
Nick Papior
Re: [SIESTA-L] Compiling and running Siesta with openMPI-2.0.2, gfortran-6.3.0 (Debian 9)
Nick Papior
Re: [SIESTA-L] Compiling and running Siesta with openMPI-2.0.2, gfortran-6.3.0 (Debian 9)
Karen Fidanyan
Re: [SIESTA-L] Compiling and running Siesta with openMPI-2.0.2, gfortran-6.3.0 (Debian 9)
Nick Papior
[SIESTA-L] spin polarized wavefunctions
Ziba Torkashvand
[SIESTA-L] A new Github action for running Siesta on Github
Shantanu Dash
[SIESTA-L] Transport calculation of long molecules
zhyphy
Re: [SIESTA-L] Transport calculation of long molecules
Nick Papior
[SIESTA-L] How to get the numerical value of electron density
Jyotirmoy Deb
Re: [SIESTA-L] How to get the numerical value of electron density
Alberto Garcia
[SIESTA-L] vdw correction and pseudo files
ruben soria martinez
[SIESTA-L] Transiesta calsulation not converging due to 'charge'
Shubham Tyagi
Re: [SIESTA-L] Transiesta calsulation not converging due to 'charge'
Nick Papior
[SIESTA-L] cube for non-cubic lattice
Reza Behjatmanesh-Ardakani
Re: [SIESTA-L] cube for non-cubic lattice
Nick Papior
Re: [SIESTA-L] cube for non-cubic lattice
Reza Behjatmanesh-Ardakani
Re: [SIESTA-L] cube for non-cubic lattice
Nick Papior
[SIESTA-L] School (online): "First-principles simulations of materials with SIESTA"
José María Escartín Esteban
[SIESTA-L] Final reminder: online school "First-principles simulations of materials with SIESTA"
José María Escartín Esteban
[SIESTA-L] constr.f problems
Pablo Álvarez Rodríguez
Re: [SIESTA-L] constr.f problems
Alberto Garcia
Re: [SIESTA-L] constr.f problems
Roberto Pasianot
Re: [SIESTA-L] constr.f problems
Oscar
Re: [SIESTA-L] constr.f problems
Nick Papior
Re: [SIESTA-L] constr.f problems
Pablo Álvarez Rodríguez
Re: [SIESTA-L] constr.f problems
fthenak
Re: [SIESTA-L] constr.f problems
Roberto Pasianot
[SIESTA-L] Bandlines regarding
RAHUL SURESH
Re: [SIESTA-L] Bandlines regarding
Zeila Zanolli
[SIESTA-L] The valence of a doping atom?
Dmitriy Muzychenko
[SIESTA-L] MD simulation. Change the H2 coordinate, the temperature fluctuation range changes obviously
zys
[SIESTA-L] zigzag nanoribbon
Zahra Talebi
[SIESTA-L] Constrain constant area
Oscar
[SIESTA-L] about the transiesta/tbtrans in the system with hexagonal cells
Bo Xiao
Re: [SIESTA-L] about the transiesta/tbtrans in the system with hexagonal cells
Nick Papior
[SIESTA-L] extracting band gap from EIG file
El-abed Haidar
Re: [SIESTA-L] extracting band gap from EIG file
Nick Papior
RE: [SIESTA-L] extracting band gap from EIG file
El-abed Haidar
Re: [SIESTA-L] extracting band gap from EIG file
Nick Papior
[SIESTA-L] Finding fat bands without redoing the calculation
El-abed Haidar
Re: [SIESTA-L] Finding fat bands without redoing the calculation
Alberto Garcia
RE: [SIESTA-L] Finding fat bands without redoing the calculation
El-abed Haidar
Re: [SIESTA-L] Finding fat bands without redoing the calculation
Nick Papior
[SIESTA-L] << Increasing RHO mesh >>
I. Camps
Re: [SIESTA-L] << Increasing RHO mesh >>
Nick Papior
Re: [SIESTA-L] << Increasing RHO mesh >>
I. Camps
Re: [SIESTA-L] << Increasing RHO mesh >>
Nick Papior
Re: [SIESTA-L] << Increasing RHO mesh >>
I. Camps
Re: [SIESTA-L] << Increasing RHO mesh >>
Nick Papior
Re: [SIESTA-L] << Increasing RHO mesh >>
I. Camps
Re: [SIESTA-L] << Increasing RHO mesh >>
Nick Papior
[SIESTA-L] MD.Annealing
Sergey Lisenkov
Re: [SIESTA-L] MD.Annealing
Nick Papior
[SIESTA-L] << GUI for SIESTA >>
I. Camps
Re: [SIESTA-L] << GUI for SIESTA >>
Hongyi Zhao
[SIESTA-L] SIESTA-Max-Optical response
Hamed Abbasian
[SIESTA-L] How to find the individual atom contribution to the dipole moment siesta?
Harkishan Dua
Re: [SIESTA-L] How to find the individual atom contribution to the dipole moment siesta?
Lukas Deuchler
[SIESTA-L] Electrode connectivity is not perfect
Dwaipayan Chakraborty
Re: [SIESTA-L] Electrode connectivity is not perfect
Nick Papior
Re: [SIESTA-L] Electrode connectivity is not perfect
Dwaipayan Chakraborty
[SIESTA-L] about Chern number and Barry phase
AK- HYDRA
[SIESTA-L] About TbTrans and K points
El-abed Haidar
Re: [SIESTA-L] About TbTrans and K points
Nick Papior
RE: [SIESTA-L] About TbTrans and K points
El-abed Haidar
Re: [SIESTA-L] About TbTrans and K points
Nick Papior
RE: [SIESTA-L] About TbTrans and K points
El-abed Haidar
Re: [SIESTA-L] About TbTrans and K points
Nick Papior
[SIESTA-L] Query regarding charge calculation using SCF charge density difference
Harkishan Dua
Re: [SIESTA-L] Query regarding charge calculation using SCF charge density difference
Andrei Postnikov
RE: [SIESTA-L] Query regarding charge calculation using SCF charge density difference
FOURCHES Nicolas
Re: [SIESTA-L] Query regarding charge calculation using SCF charge density difference
Harkishan Dua
[SIESTA-L] Charge stored using SCF charge density difference
Harkishan Dua
[SIESTA-L] Passivation with hydrogen
Mochena, Mogus D.
Re: [SIESTA-L] Passivation with hydrogen
Alberto Garcia
[SIESTA-L] Koh-Sham eigenvalues
toufik esssakhri
[SIESTA-L] [CCC-UAM #1102] Resolved: Re: << Compiling Utils using build_all scrip >>
María Martínez Garrido via RT
[SIESTA-L] Fwd: [CCC-UAM #1102] Resolved: Re: << Compiling Utils using build_all scrip >>
Alberto Garcia via RT
Re: [SIESTA-L] [CCC-UAM #1102] Resolved: Re: << Compiling Utils using build_all scrip >>
I. Camps via RT
[SIESTA-L] [CCC-UAM #1102] Resolved: Re: << Compiling Utils using build_all scrip >>
María Martínez Garrido via RT
[SIESTA-L] [CCC-UAM #1102] Resolved: Re: << Compiling Utils using build_all scrip >>
María Martínez Garrido via RT
[SIESTA-L] [CCC-UAM #1087] Resolved: Re: << Compiling Utils using build_all scrip >>
gonconas via RT
Re: [SIESTA-L] [CCC-UAM #1087] Resolved: Re: << Compiling Utils using build_all scrip >>
Rajani Narayanasetti
[SIESTA-L] [CCC-UAM #1005] Resolved: Re: Band structure for BiFeO3
gonconas via RT
[SIESTA-L] [CCC-UAM #1004] Resolved: Re: Band structure for BiFeO3
gonconas via RT
[SIESTA-L] [CCC-UAM #549] Resolved: Band structure for BiFeO3
psm via RT
[SIESTA-L] Band structure for BiFeO3
ionut ghitiu
Re: [SIESTA-L] Band structure for BiFeO3
Andrei Postnikov
Re: [SIESTA-L] Band structure for BiFeO3
ionut ghitiu
[SIESTA-L] Siesta 4.1.5 released
José María Escartín Esteban
[SIESTA-L] << Compiling Utils using build_all scrip >>
I. Camps
Re: [SIESTA-L] << Compiling Utils using build_all scrip >>
Nick Papior
Re: [SIESTA-L] << Compiling Utils using build_all scrip >>
I. Camps
Re: [SIESTA-L] << Compiling Utils using build_all scrip >>
Nick Papior
Re: [SIESTA-L] << Compiling Utils using build_all scrip >>
Alberto Garcia
[SIESTA-L] Puzzle in Spin Polarized calculation in Siesta
Dmitriy Muzychenko
Re: [SIESTA-L] Puzzle in Spin Polarized calculation in Siesta
Andrei Postnikov
Re: [SIESTA-L] Puzzle in Spin Polarized calculation in Siesta
Dmitriy Muzychenko
[SIESTA-L] problem with the DOS
AK- HYDRA
Re: [SIESTA-L] problem with the DOS
Nick Papior
[SIESTA-L] Denchar command "denchar -k 3 -w 4 file.fdf " not working ?
El-abed Haidar
Re: [SIESTA-L] Denchar command "denchar -k 3 -w 4 file.fdf " not working ?
Nick Papior
RE: [SIESTA-L] Denchar command "denchar -k 3 -w 4 file.fdf " not working ?
El-abed Haidar
Re: [SIESTA-L] Denchar command "denchar -k 3 -w 4 file.fdf " not working ?
Nick Papior
Re: [SIESTA-L] Denchar command "denchar -k 3 -w 4 file.fdf " not working ?
Nick Papior
[SIESTA-L] FW: Concerning Denchar
ehai2584
Re: [SIESTA-L] FW: Concerning Denchar
Nick Papior
RE: [SIESTA-L] FW: Concerning Denchar
El-abed Haidar
Re: [SIESTA-L] FW: Concerning Denchar
Nick Papior
RE: [SIESTA-L] FW: Concerning Denchar
El-abed Haidar
Re: [SIESTA-L] FW: Concerning Denchar
Nick Papior
[SIESTA-L] psml-r1 install error
Bo Xiao
[SIESTA-L] Fe Basis set
Alejandra Chavarría
Re: [SIESTA-L] Fe Basis set
Roberto Pasianot
Re: [SIESTA-L] Fe Basis set
Emilio Artacho
Re: [SIESTA-L] Fe Basis set
Alejandra Chavarría
[SIESTA-L] Linux distro that is 100% ready for SIESTA?
Boucher, Dr. Derrick
Re: [SIESTA-L] Linux distro that is 100% ready for SIESTA?
Nick Papior
[SIESTA-L] VDW calculations with ghost atom error
Najmeh Honari
Re: [SIESTA-L] VDW calculations with ghost atom error
Seyed Mohammad Tabatabaei
[SIESTA-L] Issue with Denchar
El-abed Haidar
Re: [SIESTA-L] Issue with Denchar
Nick Papior
Re: [SIESTA-L] Issue with Denchar
Alberto Garcia
Re: [SIESTA-L] Issue with Denchar
El-abed Haidar
Re: [SIESTA-L] Issue with Denchar
Alberto Garcia
RE: [SIESTA-L] Issue with Denchar
El-abed Haidar
RE: [SIESTA-L] Issue with Denchar
El-abed Haidar
[SIESTA-L] How to calculate charge density difference using siesta?
Harkishan Dua
Re: [SIESTA-L] How to calculate charge density difference using siesta?
db...@cam.ac.uk
RE: [SIESTA-L] How to calculate charge density difference using siesta?
El-abed Haidar
[SIESTA-L] Inconsistency in polarization orbital error for Fe
Alejandra Chavarría
Re: [SIESTA-L] Inconsistency in polarization orbital error for Fe
Emilio Artacho
Re: [SIESTA-L] Inconsistency in polarization orbital error for Fe
Alejandra Chavarría
[SIESTA-L] SIESTA (GitLab version) installation failure
Tamas Karpati
Re: [SIESTA-L] SIESTA (GitLab version) installation failure
Nick Papior
Re: [SIESTA-L] SIESTA (GitLab version) installation failure
Tamas Karpati
Re: [SIESTA-L] SIESTA (GitLab version) installation failure
Nick Papior
Re: [SIESTA-L] SIESTA (GitLab version) installation failure
Tamas Karpati
Re: [SIESTA-L] SIESTA (GitLab version) installation failure
Alberto Garcia
Re: [SIESTA-L] SIESTA (GitLab version) installation failure
Nick Papior
Re: [SIESTA-L] SIESTA (GitLab version) installation failure
Tamas Karpati
Re: [SIESTA-L] SIESTA (GitLab version) installation failure
Tamas Karpati
Re: [SIESTA-L] SIESTA (GitLab version) installation failure
I. Camps
Re: [SIESTA-L] SIESTA (GitLab version) installation failure
Tamas Karpati
Re: [SIESTA-L] SIESTA (GitLab version) installation failure
Nick Papior
Re: [SIESTA-L] SIESTA (GitLab version) installation failure
Tamas Karpati
[SIESTA-L] Denchar software inquiry
El-abed Haidar
Re: [SIESTA-L] Denchar software inquiry
Nick Papior
[SIESTA-L] spin polarized bands
veerpal kaur dhiman
Re: [SIESTA-L] spin polarized bands
Sankushkrishna Maheshuni
Re: [SIESTA-L] spin polarized bands
Nick Papior
Re: [SIESTA-L] spin polarized bands
veerpal kaur dhiman
Re: [SIESTA-L] spin polarized bands
veerpal kaur dhiman
Re: [SIESTA-L] spin polarized bands
veerpal kaur dhiman
[SIESTA-L] Parallel siesta crashing during SCF
D. Bennett
Re: [SIESTA-L] Parallel siesta crashing during SCF
Nick Papior
Re: [SIESTA-L] Performance issue in Pd slab calculation
Nick Papior
[SIESTA-L] vdW functional with revPBE xc functional
Yuvam Bhateja
[SIESTA-L] Vibrations frequencies with SIESTA
Ahmed Agri
[SIESTA-L] problem with getting current in armchair MOS2 nanoribbon in transiesta
Samaneh Soleimani-Amiri
[SIESTA-L] problem with getting current in armchair MOS2 nanoribbon in transiesta
Samaneh Soleimani-Amiri
[SIESTA-L] problem with getting current in armchair MOS2 nanoribbon in transiesta
Samaneh Soleimani-Amiri
[SIESTA-L] problem with getting current in armchair MOS2 nanoribbon in transiesta
somayeh rudi
[SIESTA-L] Fw: problem with getting current in armchair MOS2 nanoribbon in transiesta
somayeh rudi
[SIESTA-L] Electron transport analysis in a periodic structure.
Yuvam Bhateja
[SIESTA-L] some transport problems
zhyphy
[SIESTA-L] VDW+U in siesta and TRANSIESTA calculation
Mehr Iran
Re: [SIESTA-L] VDW+U in siesta and TRANSIESTA calculation
berna uyanık
[SIESTA-L] Question about the number of electrons considered in the pseudopotential
shi tan
Re: [SIESTA-L] Question about the number of electrons considered in the pseudopotential
Premlata Narwaria
Re: [SIESTA-L] Question about the number of electrons considered in the pseudopotential
Andrei Postnikov
Re: [SIESTA-L] Question about the number of electrons considered in the pseudopotential
berna uyanık
Re: [SIESTA-L] Question about the number of electrons considered in the pseudopotential
Premlata Narwaria
Re: [SIESTA-L] Question about the number of electrons considered in the pseudopotential
Premlata Narwaria
[SIESTA-L] Using HSE06 functional in Siesta
El-abed Haidar
[SIESTA-L] antiparallel calculation of the leads
rayan moukhadder
Re: [SIESTA-L] antiparallel calculation of the leads
Nick Papior
Re: [SIESTA-L] antiparallel calculation of the leads
rayan moukhadder
Re: [SIESTA-L] antiparallel calculation of the leads
Nick Papior
[SIESTA-L] NoseParrinelloRahman (npr MD) cell explodes
Максим Арсентьев
[SIESTA-L] NoseParrinelloRahman (npr MD) cell explodes
Максим Арсентьев
[SIESTA-L] MaX Siesta webinar -- Sept 22 @3pm CEST
Alberto Garcia
[SIESTA-L] some questions about NEGF
zhyphy
Re: [SIESTA-L] some questions about NEGF
Nick Papior
[SIESTA-L] Question about continuing TranSIESTA job
El-abed Haidar
Re: [SIESTA-L] Question about continuing TranSIESTA job
Nick Papior
[SIESTA-L] Dielectric constant calculation
Harkishan Dua
[SIESTA-L] Transport calculation involving bound states
zhyphy
[SIESTA-L] Transport calculation involving bound states
zhyphy
[SIESTA-L] Command for scattering region calculation
MANISH KR MOHANTA
Re: [SIESTA-L] Command for scattering region calculation
Nick Papior
[SIESTA-L] How to find find variation of potential with distance in siesta
Harkishan Dua
Re: [SIESTA-L] How to find find variation of potential with distance in siesta
Boubacar Traore
Re: [SIESTA-L] How to find find variation of potential with distance in siesta
Harkishan Dua
Re: [SIESTA-L] How to find find variation of potential with distance in siesta
Boubacar Traore
Earlier messages
Later messages