siesta-l  

Índice temático

• [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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