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[SIESTA-L] What is ADOS?
msz228074
[SIESTA-L] about the 'Electrode connectivity is not perfect'
Bo Xiao
Re: [SIESTA-L] about the 'Electrode connectivity is not perfect'
Nick Papior
[SIESTA-L] STM Utility Inquiry
Nadia Salami
Re: [SIESTA-L] About Work Function Calculation on Au
Alberto Garcia
Re: [SIESTA-L] About Work Function Calculation on Au
yh46
[SIESTA-L] Memory problems with SOC
Daniel Bennett
Re: [SIESTA-L] Memory problems with SOC
Nick Papior
Re: [SIESTA-L] Memory problems with SOC
Daniel Bennett
[SIESTA-L] Does siesta consider periodicity in scattering region?
msz228074
Re: [SIESTA-L] Does siesta consider periodicity in scattering region?
Nick Papior
[SIESTA-L] [***Posible SPAM***] about the master version of siesta
Bo Xiao
[SIESTA-L] [***Posible SPAM***] about the method to obtain the pseudo potentials
Bo Xiao
[SIESTA-L] Radial part of basis orbital
Francisco Garcia
Re: [SIESTA-L] Radial part of basis orbital
Nick Papior
Re: [SIESTA-L] Radial part of basis orbital
Emilio Artacho
Re: [SIESTA-L] Radial part of basis orbital
Andrei Postnikov
[SIESTA-L] Relaxation constraints, using rigid on separate groups of atoms
Daniel Bennett
Re: [SIESTA-L] Relaxation constraints, using rigid on separate groups of atoms
Nick Papior
[SIESTA-L] Gaussian basis vs numerical basis
Francisco Garcia
[SIESTA-L] Specify file path for pseudos?
Daniel Bennett
Re: [SIESTA-L] Specify file path for pseudos?
Alberto Garcia
Re: [SIESTA-L] Specify file path for pseudos?
Nick Papior
[SIESTA-L] Restarting calculations with different spin orientations
Andres Tellez Mora
Re: [SIESTA-L] Restarting calculations with different spin orientations
Andrei Postnikov
Re: [SIESTA-L] Restarting calculations with different spin orientations
Nick Papior
[SIESTA-L] I forgot my sign in password
Mpayami
Re: [SIESTA-L] Restarting calculations with different spin orientations
Andres Tellez Mora
[SIESTA-L] DFT-D3 in Siesta package
Mahbubeh Amiri
Re: [SIESTA-L] DFT-D3 in Siesta package
Daniel Bennett
Re: [SIESTA-L] DFT-D3 in Siesta package
Nick Papior
Re: [SIESTA-L] should I choose the conda-version of siesta?
Nick Papior
[SIESTA-L] Siesta-master Pseudopotential issues
Francisco Garcia
[SIESTA-L] Question about educational opportunities
ionut ghitiu
[SIESTA-L] Error in compiling Siesta master branch
Fanmiao Kong
[SIESTA-L] Need help with Phonon Dispersion Band Lines in Vibra
Francisco Garcia
Re: [SIESTA-L] Need help with Phonon Dispersion Band Lines in Vibra
Andrei Postnikov
Re: [SIESTA-L] Need help with Phonon Dispersion Band Lines in Vibra
Francisco Garcia
Re: [SIESTA-L] Need help with Phonon Dispersion Band Lines in Vibra
Andrei Postnikov
Re: [SIESTA-L] Need help with Phonon Dispersion Band Lines in Vibra
Francisco Garcia
[SIESTA-L] Calculation terminated showing the error scf did not converge after the maximum number of steps
Jyotirmoy Deb
[SIESTA-L] Query related to GGA+U calculation in SIESTA
Jyotirmoy Deb
[SIESTA-L] TBTrans convergence
Laura Caputo
[SIESTA-L] Advice on GGA+U convergence issues
Francisco Garcia
[SIESTA-L] No q-points in force constant matrix calculation
Francisco Garcia
[SIESTA-L] Current or transmission direction
Yelda Kadıoglu
Re: [SIESTA-L] Current or transmission direction
Nick Papior
[SIESTA-L] Postdoctoral researcher (MAGNIFIC project) at ICN2 (Barcelona Area)
José María Escartín Esteban
[SIESTA-L] Reminder: Postdoctoral researcher (MAGNIFIC project) at ICN2 (Barcelona Area)
José María Escartín Esteban
[SIESTA-L] Multiple postdocs in SIESTA development (MaX project) at ICN2
José María Escartín Esteban
[SIESTA-L] Reminder: Multiple postdocs in SIESTA development (MaX project) at ICN2
José María Escartín Esteban
[SIESTA-L] Compiling SIESTA on HPE Cray EX Supercomputer
Francisco Garcia
[SIESTA-L] Convergence problem with slabs
Rubén Soria
[SIESTA-L] Two question: Decomposing Band structure energy and wavefunctions in gamma point
하현욱
[SIESTA-L] Fw: Question about Gate in SIESTA
肖威
[SIESTA-L] spin density seems independent of spin polarized direction!!
Rajesh_Dutta
[SIESTA-L] Survey on the use of simulation codes
Guillaume Brunin
[SIESTA-L] Some Query related to SIESTA code
Jyotirmoy Deb
[SIESTA-L] Tbtrans caculation shows the electrode down-folding region is 0 in the device region.
余兴
[SIESTA-L] Siesta parallel version test fail
lijian
[SIESTA-L] Total DOS independent of spin polarization
Rajesh_Dutta
[SIESTA-L] No valence potential in PP test
Rajesh_Dutta
[SIESTA-L] number of k-points in denchar
Rajesh_Dutta
[SIESTA-L] [***Posible SPAM***] RE: number of k-points in denchar
Fanmiao Kong
Re: [SIESTA-L] [***Posible SPAM***] RE: number of k-points in denchar
Rajesh_Dutta
RE: [SIESTA-L] [***Posible SPAM***] RE: number of k-points in denchar
Fanmiao Kong
Re: [SIESTA-L] (problems with polarization orbital when using Mg.psml)
Alberto Garcia
Re: [SIESTA-L] (problems with polarization orbital when using Mg.psml)
Rajesh_Dutta
[SIESTA-L] bands util
Mochena, Mogus D.
[SIESTA-L] Anneal Option Issue?
Giacomo Giorgi
[SIESTA-L] Free Energy Calculation by Siesta
Narendranath Ghosh
[SIESTA-L] PhD position available
Pablo Ordejón
[SIESTA-L] [***Posible SPAM***]
Amal Yassin
[SIESTA-L] [***Posible SPAM***] Re:
Amal Yassin
[SIESTA-L] Regarding HSE-06 in Siesta-PSML version
Bejoy Sikder
[SIESTA-L] Wave vectors for Phonon Dispersion in SIESTA
Francisco Garcia
[SIESTA-L] Question about Gate in SIESTA
肖威
Re: [SIESTA-L] Question about Gate in SIESTA
Nick Papior
Re: [SIESTA-L] Question about Gate in SIESTA
肖威
[SIESTA-L] Installing Siesta GPU acclerated version
Mohammed Ghadiyali
Re: [SIESTA-L] Installing Siesta GPU acclerated version
Alberto Garcia
Re: [SIESTA-L] Installing Siesta GPU acclerated version
Mohammed Ghadiyali
Re: [SIESTA-L] Installing Siesta GPU acclerated version
Narendranath Ghosh
[SIESTA-L] Question on VCA approach
RCP
Re: [SIESTA-L] Question on VCA approach
Alberto Garcia
[SIESTA-L] TBtrans and broadening matrix
Aleksandar Tomovic
Re: [SIESTA-L] TBtrans and broadening matrix
Nick Papior
Re: [SIESTA-L] TBtrans and broadening matrix
Aleksandar Tomovic
Re: [SIESTA-L] Siesta parallel version installation on HPC
RCP
Re: [SIESTA-L] Siesta parallel version installation on HPC
Amal Yassin
[SIESTA-L]
Amal Yassin
Re: [SIESTA-L] [SPAM] Siesta parallel version installation on HPC
Alberto Garcia
[SIESTA-L] Total energy
Francisco Garcia
Re: [SIESTA-L] Total energy
Emilio Artacho
Re: [SIESTA-L] Total energy
Francisco Garcia
Re: [SIESTA-L] Total energy
RCP
Re: [SIESTA-L] Total energy
Francisco Garcia
Re: [SIESTA-L] Total energy
RCP
[SIESTA-L] Variable cell optimization spin-orbit inclusion in version 4.1.5
Francisco Garcia
[SIESTA-L] Plotting Spin Density in Supercell
Fanmiao Kong
Re: [SIESTA-L] Plotting Spin Density in Supercell
Nick Papior
[SIESTA-L] << two set of charge calculations >>
I. Camps
Re: [SIESTA-L] << two set of charge calculations >>
Alberto Garcia
Re: [SIESTA-L] << two set of charge calculations >>
I. Camps
Re: [SIESTA-L] << two set of charge calculations >>
Tamas Karpati
Re: [SIESTA-L] << two set of charge calculations >>
Emilio Artacho
Re: [SIESTA-L] << two set of charge calculations >>
I. Camps
Re: [SIESTA-L] << two set of charge calculations >>
Tamas Karpati
Re: [SIESTA-L] << two set of charge calculations >>
Nick Papior
Re: [SIESTA-L] << two set of charge calculations >>
Emilio Artacho
[SIESTA-L] Error for perturbative polarization for Li atom
Reza Behjatmanesh-Ardakani
Re: [SIESTA-L] Error for perturbative polarization for Li atom
Alberto Garcia
Re: [SIESTA-L] Error for perturbative polarization for Li atom
Reza Behjatmanesh-Ardakani
[SIESTA-L] Charge in occupied basis is different from valence charge
Andres Tellez Mora
Re: [SIESTA-L] Charge in occupied basis is different from valence charge
Alberto Garcia
[SIESTA-L] NNIN pseudopotential virtual vault link is dead
Fanmiao Kong
[SIESTA-L] Installation error while using NetCDF
Mohammed Ghadiyali
Re: [SIESTA-L] Installation error while using NetCDF
Nick Papior
[SIESTA-L] A question about basis set configurations
Francisco Garcia
[SIESTA-L] A few quesitons about macroscopic polarization
Daniel Bennett
Re: [SIESTA-L] A few quesitons about macroscopic polarization
Daniel Bennett
[SIESTA-L] Forces on crystalline atoms are not zero
Francisco Garcia
Re: [SIESTA-L] Forces on crystalline atoms are not zero
Andrei Postnikov
Re: [SIESTA-L] Forces on crystalline atoms are not zero
Francisco Garcia
Re: [SIESTA-L] Forces on crystalline atoms are not zero
Alberto Garcia
[SIESTA-L] Using prior calculation for spin-orbit calculation
Francisco Garcia
Re: [SIESTA-L] Using prior calculation for spin-orbit calculation
Alberto Garcia
Re: [SIESTA-L] Using prior calculation for spin-orbit calculation
Nick Papior
[SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: TBtrans output
Neculai PLUGARU
[SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: TBtrans output
Nick Papior
Re: [SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: TBtrans output
Neculai PLUGARU
Re: [SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: TBtrans output
Nick Papior
Re: [SIESTA-L] TBtrans output
Neculai PLUGARU
Re: [SIESTA-L] TBtrans output
Nick Papior
[SIESTA-L] TBtrans output
Neculai PLUGARU
[SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: TBtrans output
Nick Papior
[SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: TBtrans output
Nick Papior
[SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: TBtrans output
Nick Papior
[SIESTA-L] Question about sisl codes
anita dameh
Re: [SIESTA-L] Question about sisl codes
Nick Papior
[SIESTA-L] Transmission spectrum varies greatly with TBT.Contours.Eta
Sukhito Teh
Re: [SIESTA-L] Transmission spectrum varies greatly with TBT.Contours.Eta
Nick Papior
Re: [SIESTA-L] Transmission spectrum varies greatly with TBT.Contours.Eta
Sukhito Teh
Re: [SIESTA-L] Transmission spectrum varies greatly with TBT.Contours.Eta
Nick Papior
Re: [SIESTA-L] Transmission spectrum varies greatly with TBT.Contours.Eta
Sukhito Teh
Re: [SIESTA-L] Bug or incorrect application
Nick Papior
Re: [SIESTA-L] Bug or incorrect application
Mohammed Ghadiyali
Re: [SIESTA-L] Bug or incorrect application
Nick Papior
[SIESTA-L] Error in electrode connectivity.
Ghadiyali Mohammed
Re: [SIESTA-L] Error in electrode connectivity.
Nick Papior
[SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Output units in the *.bands file
Pasan Henadeera
Re: [SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Output units in the *.bands file
Alberto Garcia
Re: [SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Output units in the *.bands file
Pasan Henadeera
[SIESTA-L] Siesta calculation for helical structure
Fanmiao Kong
Re: [SIESTA-L] Siesta calculation for helical structure
Víctor Manuel García Suárez
RE: [SIESTA-L] Siesta calculation for helical structure
Fanmiao Kong
Re: [SIESTA-L] Siesta calculation for helical structure
Víctor Manuel García Suárez
Re: [SIESTA-L] Siesta calculation for helical structure
Zeila Zanolli
RE: [SIESTA-L] Siesta calculation for helical structure
Fanmiao Kong
[SIESTA-L] ICOHP and bond strength
Максим Арсентьев
[SIESTA-L] Fully Relativistic Psuedopotential for SIESTA
Bejoy Sikder
Re: [SIESTA-L] Fully Relativistic Psuedopotential for SIESTA
Daniel Bennett
Re: [SIESTA-L] Fully Relativistic Psuedopotential for SIESTA
Bejoy Sikder
Re: [SIESTA-L] Fully Relativistic Psuedopotential for SIESTA
Alberto Garcia
[SIESTA-L] Error interpretation:Total charge in occupied basis states different from valence charge
Krishna Mohan
Re: [SIESTA-L] Error interpretation:Total charge in occupied basis states different from valence charge
Alberto Garcia
[SIESTA-L] << One fdf, several serial calculations >>
I. Camps
[SIESTA-L] How does siesta calculate bands in a gamma-point-only scf calculation?
Chong Wang
Re: [SIESTA-L] How does siesta calculate bands in a gamma-point-only scf calculation?
Nick Papior
RE: [SIESTA-L] How does siesta calculate bands in a gamma-point-only scf calculation?
Chong Wang
[SIESTA-L] Error in running siesta with OpenMP
Chong Wang
[SIESTA-L] unsuscribe siesta-l
Pablo Álvarez Rodríguez
[SIESTA-L] How to compile the psml-support branch with PEXSI
Chong Wang
Re: [SIESTA-L] How to compile the psml-support branch with PEXSI
Alberto Garcia
RE: [SIESTA-L] How to compile the psml-support branch with PEXSI
Chong Wang
RE: [SIESTA-L] How to compile the psml-support branch with PEXSI
Chong Wang
[SIESTA-L] Tools for extracting band gap?
Daniel Bennett
Re: [SIESTA-L] Tools for extracting band gap?
I. Camps
Re: [SIESTA-L] Tools for extracting band gap?
I. Camps
Re: [SIESTA-L] Tools for extracting band gap?
Daniel Bennett
[SIESTA-L] LDA+U band gap with very large U
Krishna Mohan
Re: [SIESTA-L] Problem with Transiesta
Pasan Henadeera
[SIESTA-L] Fwd: LDA+U band gap with very large U
Krishna Mohan
[SIESTA-L] Question on Conductance & Mobility
Shamik Chakraborty
[SIESTA-L] << Hot to plot NetCDF data files produced with SIESTA? >>
I. Camps
Re: [SIESTA-L] Problems of Siesta Calculation with Large Electric Field
Nick Papior
Re: [SIESTA-L] Problems of Siesta Calculation with Large Electric Field
Daniel Bennett
RE: [SIESTA-L] Problems of Siesta Calculation with Large Electric Field
Fanmiao Kong
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
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
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