siesta-l  

Índice temático

• • Re: [SIESTA-L] Problems of Siesta Calculation with Large Electric Field Nick Papior
  • RE: [SIESTA-L] Problems of Siesta Calculation with Large Electric Field Fanmiao Kong
  • Re: [SIESTA-L] Problems of Siesta Calculation with Large Electric Field Nick Papior
• [SIESTA-L] correction to subject: transiesta yields negative total energy and TBTrans starts with positive total energy Neculai PLUGARU
• [SIESTA-L] transiesta yields negative total energy and TBTrans starts with positive total energy Neculai PLUGARU
  • Re: [SIESTA-L] transiesta yields negative total energy and TBTrans starts with positive total energy Nick Papior
  • Re: [SIESTA-L] transiesta yields negative total energy and TBTrans starts with positive total energy neculai . plugaru
• [SIESTA-L] << Output wavefunctions: all vs selected >> I. Camps
• [SIESTA-L] forcesToMaster: Etot or free energy? Karen Fidanyan
  • Re: [SIESTA-L] forcesToMaster: Etot or free energy? Alberto Garcia
  • Re: [SIESTA-L] forcesToMaster: Etot or free energy? Karen Fidanyan
• [SIESTA-L] Restraining the lattice vectors to remain mutually perpendicular Pasan Henadeera
• [SIESTA-L] Confusion about bond current zhyphy
  • Re: [SIESTA-L] Confusion about bond current Nick Papior
• [SIESTA-L] Running TranSIESTA for geometry relaxation Karen Fidanyan
  • Re: [SIESTA-L] Running TranSIESTA for geometry relaxation Nick Papior
  • Re: [SIESTA-L] Running TranSIESTA for geometry relaxation Karen Fidanyan
  • Re: [SIESTA-L] Running TranSIESTA for geometry relaxation Nick Papior
• Re: [SIESTA-L] phdos Andrei Postnikov
• [SIESTA-L] Doping system modeling: virtual crystal approximation (VCA) vs supercell method. Hongyi Zhao
  • Re: [SIESTA-L] Doping system modeling: virtual crystal approximation (VCA) vs supercell method. Hongyi Zhao
• [SIESTA-L] Phonon for supercell Ziba Torkashvand
• [SIESTA-L] K-points output from siesta Pasan Henadeera
  • Re: [SIESTA-L] K-points output from siesta Nick Papior
  • Re: [SIESTA-L] K-points output from siesta Pasan Henadeera
• [SIESTA-L] Device Relaxation malfunction Ziba Torkashvand
  • Re: [SIESTA-L] Device Relaxation malfunction Alberto Garcia
  • Re: [SIESTA-L] Device Relaxation malfunction Ziba Torkashvand
• [SIESTA-L] Gamma centered k grid Pasan Henadeera
• [SIESTA-L] vacuum level Reza Behjatmanesh-Ardakani
• [SIESTA-L] Question about new methods in Transiesta+Removing all periodic boundary conditions: Zerota Achili
  • Re: [SIESTA-L] Question about new methods in Transiesta+Removing all periodic boundary conditions: Nick Papior
• [SIESTA-L] problem with projected band in SIESTA AK- HYDRA
  • Re: [SIESTA-L] problem with projected band in SIESTA Alberto Garcia
  • Re: [SIESTA-L] problem with projected band in SIESTA AK- HYDRA
• [SIESTA-L] Suitable sotware for device design Savy B
• Re: [SIESTA-L] Error in scattering region calculation yh46
  • Re: [SIESTA-L] Error in scattering region calculation Savy B
• [SIESTA-L] strange force in phonon calculation Ziba Torkashvand
  • Re: [SIESTA-L] strange force in phonon calculation Andrei Postnikov
  • Re: [SIESTA-L] strange force in phonon calculation Ziba Torkashvand
  • Re: [SIESTA-L] strange force in phonon calculation Andrei Postnikov
• [SIESTA-L] Query regarding transmission spectrum results Sankushkrishna Maheshuni
  • Re: [SIESTA-L] Query regarding transmission spectrum results Nick Papior
  • Re: [SIESTA-L] Query regarding transmission spectrum results Sankushkrishna Maheshuni
• [SIESTA-L] Nanowire bandgap issues Pasan Henadeera
  • Re: [SIESTA-L] Nanowire bandgap issues Nick Papior
  • Re: [SIESTA-L] Nanowire bandgap issues Pasan Henadeera
  • Re: [SIESTA-L] Nanowire bandgap issues Pasan Henadeera
  • Re: [SIESTA-L] Nanowire bandgap issues Nick Papior
  • Re: [SIESTA-L] Nanowire bandgap issues Pasan Henadeera
• [SIESTA-L] << SCF convergence issues >> I. Camps
  • RE: [SIESTA-L] << SCF convergence issues >> El-abed Haidar
  • Re: [SIESTA-L] << SCF convergence issues >> Nick Papior
  • Re: [SIESTA-L] << SCF convergence issues >> I. Camps
  • RE: [SIESTA-L] << SCF convergence issues >> El-abed Haidar
  • Re: [SIESTA-L] << SCF convergence issues >> Tamas Karpati
  • Re: [SIESTA-L] << SCF convergence issues >> I. Camps
  • RE: [SIESTA-L] << SCF convergence issues >> El-abed Haidar
• [SIESTA-L] About efficient siesta runs El-abed Haidar
• [SIESTA-L] Fictitious materials in Siesta Pasan Henadeera
• [SIESTA-L] Atomic coordinates affect the auxiliary supercell Karen Fidanyan
  • Re: [SIESTA-L] Atomic coordinates affect the auxiliary supercell Nick Papior
• [SIESTA-L] Quantum Hall Effect Pooja Gangare
  • Re: [SIESTA-L] Quantum Hall Effect Emilio Artacho
• [SIESTA-L] Setting up magnetite input file Hugo Andres Cabrera Tinoco
• [SIESTA-L] Compiling siesta 4.1.b4 and 4.1.5 with intel tools fails at siesta_cmlsubs.F90 Jimenez Alfaro, Jorge (NASERTIC)
• [SIESTA-L] Compiling siesta 4.1.b4 and 4.1.5 with intel tools fails at iogrid_netcdf.F90 Jimenez Alfaro, Jorge (NASERTIC)
  • Re: [SIESTA-L] Compiling siesta 4.1.b4 and 4.1.5 with intel tools fails at iogrid_netcdf.F90 Alberto Garcia
  • RE: [SIESTA-L] Compiling siesta 4.1.b4 and 4.1.5 with intel tools fails at iogrid_netcdf.F90 Jimenez Alfaro, Jorge (NASERTIC)
• [SIESTA-L] PDOS calculation fatemeh badieian baghsiyahi
• [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

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