siesta-l  

Índice temático

• [SIESTA-L] Error in tselecs.sh Mohammed Ghadiyali
  • Re: [SIESTA-L] Error in tselecs.sh Nick Papior
• [SIESTA-L] forrtl: severe (174): SIGSEGV, segmentation fault occurred Yelda Kadıoglu
• [SIESTA-L] Problem using Vibra utility Diego Lopez Alcala
  • Re: [SIESTA-L] Problem using Vibra utility Andrei Postnikov
  • Re: [SIESTA-L] Problem using Vibra utility Sunetra Das
  • RE: [SIESTA-L] Problem using Vibra utility El-Abed Haidar
• [SIESTA-L] siesta master branch, Intel MKL FATAL ERROR Daniel Bennett
• [SIESTA-L] Vacancy formation energy with Ghost orbitals Francisco Garcia
• [SIESTA-L] Transiesta convergence MANOJ N MATTUR
• [SIESTA-L] Compiling siesta 4.1.5b, problem with libfdf Daniel Bennett
  • Re: [SIESTA-L] Compiling siesta 4.1.5b, problem with libfdf Nick Papior
  • Re: [SIESTA-L] Compiling siesta 4.1.5b, problem with libfdf Daniel Bennett
• Re: [SIESTA-L] Transmission Spectrum Nick Papior
• [SIESTA-L] GPU install siesta Mohammed Ghadiyali
  • Re: [SIESTA-L] GPU install siesta Mohammed Ghadiyali
• [SIESTA-L] Question about (TS.Voltage, %block TS.Elecs) in TRANSIESTA 肖威
  • Re: [SIESTA-L] Question about (TS.Voltage, %block TS.Elecs) in TRANSIESTA Nick Papior
  • Re: [SIESTA-L] Question about (TS.Voltage, %block TS.Elecs) in TRANSIESTA 肖威
  • Re: [SIESTA-L] Question about (TS.Voltage, %block TS.Elecs) in TRANSIESTA Nick Papior
• [SIESTA-L] Question about Gate (Infinite plane) in SIESTA 肖威
  • [SIESTA-L] ***SPAM*** Re: Question about Gate (Infinite plane) in SIESTA Nick Papior
  • Re: [SIESTA-L] ***SPAM*** Re: Question about Gate (Infinite plane) in SIESTA 肖威
  • [SIESTA-L] ***SPAM*** Re: ***SPAM*** Re: Question about Gate (Infinite plane) in SIESTA Nick Papior
  • Re: [SIESTA-L] ***SPAM*** Re: ***SPAM*** Re: Question about Gate (Infinite plane) in SIESTA 肖威
  • Re: [SIESTA-L] ***SPAM*** Re: ***SPAM*** Re: Question about Gate (Infinite plane) in SIESTA yh46
  • Re: [SIESTA-L] ***SPAM*** Re: ***SPAM*** Re: Question about Gate (Infinite plane) in SIESTA 肖威
  • Re: [SIESTA-L] ***SPAM*** Re: ***SPAM*** Re: Question about Gate (Infinite plane) in SIESTA Nick Papior
  • Re: [SIESTA-L] ***SPAM*** Re: ***SPAM*** Re: Question about Gate (Infinite plane) in SIESTA 肖威
  • Re: [SIESTA-L] ***SPAM*** Re: ***SPAM*** Re: Question about Gate (Infinite plane) in SIESTA Nick Papior
• [SIESTA-L] TranSIESTA + TBtrans + sisl school -- November 13 - 17 ; 2023 Nick Papior
• Re: [SIESTA-L] Error in specifying the type of an atom!. Atoms specified is above the total number of atoms! Nick Papior
  • Re: [SIESTA-L] Error in specifying the type of an atom!. Atoms specified is above the total number of atoms! MANOJ N MATTUR
• [SIESTA-L] Dipole correction for slab calculation Diego Lopez Alcala
  • Re: [SIESTA-L] Dipole correction for slab calculation Emilio Artacho
  • Re: [SIESTA-L] Dipole correction for slab calculation Diego Lopez Alcala
• Re: [SIESTA-L] Error in specifying the type of an atom I. Camps
  • RE: [SIESTA-L] Error in specifying the type of an atom El-Abed Haidar
• [SIESTA-L] Unfolding phonon dispersion Francisco Garcia
• [SIESTA-L] Lattice parameters shorter than crystal after optimization José Xavier
  • Re: [SIESTA-L] Lattice parameters shorter than crystal after optimization fthenak
  • Re: [SIESTA-L] Lattice parameters shorter than crystal after optimization José Xavier
  • Re: [SIESTA-L] Lattice parameters shorter than crystal after optimization fthenak
  • Re: [SIESTA-L] Lattice parameters shorter than crystal after optimization José Xavier
  • Re: [SIESTA-L] Lattice parameters shorter than crystal after optimization fthenak
  • [SIESTA-L] Assunto: Re: Lattice parameters shorter than crystal after optimization José Xavier
• [SIESTA-L] ***SPAM*** Compiling SIESTA with flook yh46
  • [SIESTA-L] ***SPAM*** Re: ***SPAM*** Compiling SIESTA with flook Nick Papior
• [SIESTA-L] External potential in siesta calculations. agaur
• [SIESTA-L] Two Quick transiesta questions El-Abed Haidar
• [SIESTA-L] Core-hole pseudopotential Rubén Soria
• [SIESTA-L] Question Regarding Relaxation Calculations in Molecular Junctions zahra Sartipi
• [SIESTA-L] How to increase the number of significant figures of energy values in .out file Fanmiao Kong
  • Re: [SIESTA-L] How to increase the number of significant figures of energy values in .out file agaur
• [SIESTA-L] [***Posible SPAM***] SUBSCRIBE SIESTA-L zahra Sartipi
• [SIESTA-L] Constraints in positive or negative z-direction Ramon Sampaio Ferreira
  • Re: [SIESTA-L] Constraints in positive or negative z-direction Daniel Bennett
  • Re: [SIESTA-L] Constraints in positive or negative z-direction Ramon Sampaio Ferreira
• [SIESTA-L] about the Transiesta calculation problem Bo Xiao
• [SIESTA-L] about the 'You are initializing the electrode EDM' Bo Xiao
• [SIESTA-L] What is ADOS? msz228074
  • Re: [SIESTA-L] What is ADOS? yh46
• [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

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