siesta-l

Índice cronológico

2023/01/24 Re: [SIESTA-L] Plotting Spin Density in Supercell Nick Papior
2023/01/20 [SIESTA-L] Siesta-master Pseudopotential issues Francisco Garcia
2023/01/19 [SIESTA-L] Question about educational opportunities ionut ghitiu
2023/01/02 [SIESTA-L] Error in compiling Siesta master branch Fanmiao Kong
2022/12/31 Re: [SIESTA-L] Need help with Phonon Dispersion Band Lines in Vibra Andrei Postnikov
2022/12/31 Re: [SIESTA-L] Need help with Phonon Dispersion Band Lines in Vibra Francisco Garcia
2022/12/31 Re: [SIESTA-L] Need help with Phonon Dispersion Band Lines in Vibra Francisco Garcia
2022/12/30 Re: [SIESTA-L] Need help with Phonon Dispersion Band Lines in Vibra Andrei Postnikov
2022/12/29 [SIESTA-L] Need help with Phonon Dispersion Band Lines in Vibra Francisco Garcia
2022/12/13 [SIESTA-L] Calculation terminated showing the error scf did not converge after the maximum number of steps Jyotirmoy Deb
2022/12/04 [SIESTA-L] Query related to GGA+U calculation in SIESTA Jyotirmoy Deb
2022/11/22 [SIESTA-L] TBTrans convergence Laura Caputo
2022/11/21 [SIESTA-L] Advice on GGA+U convergence issues Francisco Garcia
2022/11/17 [SIESTA-L] No q-points in force constant matrix calculation Francisco Garcia
2022/11/14 [SIESTA-L] Reminder: Postdoctoral researcher (MAGNIFIC project) at ICN2 (Barcelona Area) José María Escartín Esteban
2022/11/14 [SIESTA-L] Reminder: Multiple postdocs in SIESTA development (MaX project) at ICN2 José María Escartín Esteban
2022/11/09 Re: [SIESTA-L] Current or transmission direction Nick Papior
2022/11/08 [SIESTA-L] Current or transmission direction Yelda Kadıoglu
2022/11/08 Re:[SIESTA-L] I. Camps
2022/11/08 Re:[SIESTA-L] Alberto Garcia
2022/11/07 [SIESTA-L] Amal Yassin
2022/11/07 [SIESTA-L] Postdoctoral researcher (MAGNIFIC project) at ICN2 (Barcelona Area) José María Escartín Esteban
2022/11/07 [SIESTA-L] Multiple postdocs in SIESTA development (MaX project) at ICN2 José María Escartín Esteban
2022/10/16 [SIESTA-L] Compiling SIESTA on HPE Cray EX Supercomputer Francisco Garcia
2022/10/14 [SIESTA-L] Convergence problem with slabs Rubén Soria
2022/10/09 [SIESTA-L] Amal Yassin
2022/10/06 [SIESTA-L] Two question: Decomposing Band structure energy and wavefunctions in gamma point 하현욱
2022/09/24 [SIESTA-L] Fw: Question about Gate in SIESTA 肖威
2022/09/23 [SIESTA-L] spin density seems independent of spin polarized direction!! Rajesh_Dutta
2022/09/22 [SIESTA-L] 回复: lijian
2022/09/22 Re: [SIESTA-L] (Wrong block specification) Alberto Garcia
2022/09/21 [SIESTA-L] Survey on the use of simulation codes Guillaume Brunin
2022/09/21 [SIESTA-L] Amal Yassin
2022/09/21 [SIESTA-L] Some Query related to SIESTA code Jyotirmoy Deb
2022/09/20 [SIESTA-L] Tbtrans caculation shows the electrode down-folding region is 0 in the device region. 余兴
2022/09/19 [SIESTA-L] Siesta parallel version test fail lijian
2022/09/15 [SIESTA-L] Amal Yassin
2022/09/14 [SIESTA-L] Total DOS independent of spin polarization Rajesh_Dutta
2022/09/10 [SIESTA-L] Amal Yassin
2022/09/09 [SIESTA-L] No valence potential in PP test Rajesh_Dutta
2022/09/08 Re: [SIESTA-L] (problems with polarization orbital when using Mg.psml) Rajesh_Dutta
2022/09/08 Re: [SIESTA-L] (problems with polarization orbital when using Mg.psml) Alberto Garcia
2022/09/08 RE: [SIESTA-L] [***Posible SPAM***] RE: number of k-points in denchar Fanmiao Kong
2022/09/07 Re: [SIESTA-L] [***Posible SPAM***] RE: number of k-points in denchar Rajesh_Dutta
2022/09/07 [SIESTA-L] [***Posible SPAM***] RE: number of k-points in denchar Fanmiao Kong
2022/09/06 [SIESTA-L] number of k-points in denchar Rajesh_Dutta
2022/09/05 [SIESTA-L] bands util Mochena, Mogus D.
2022/09/02 [SIESTA-L] Amal Yassin
2022/09/01 [SIESTA-L] Amal Yassin
2022/08/20 Re:[SIESTA-L] Andrei Postnikov
2022/08/19 [SIESTA-L] Amal Yassin
2022/08/19 [SIESTA-L] Amal Yassin
2022/08/08 [SIESTA-L] Anneal Option Issue? Giacomo Giorgi
2022/08/08 [SIESTA-L] [***Posible SPAM***] Re: Amal Yassin
2022/08/02 [SIESTA-L] Free Energy Calculation by Siesta Narendranath Ghosh
2022/08/01 [SIESTA-L] PhD position available Pablo Ordejón
2022/07/31 [SIESTA-L] [***Posible SPAM***] Amal Yassin
2022/07/28 Re: [SIESTA-L] Installing Siesta GPU acclerated version Narendranath Ghosh
2022/07/26 [SIESTA-L] Amal Yassin
2022/07/25 Re: [SIESTA-L] Question about Gate in SIESTA 肖威
2022/07/24 Re: [SIESTA-L] Question about Gate in SIESTA Nick Papior
2022/07/21 [SIESTA-L] Regarding HSE-06 in Siesta-PSML version Bejoy Sikder
2022/07/04 [SIESTA-L] Wave vectors for Phonon Dispersion in SIESTA Francisco Garcia
2022/07/04 Re: [SIESTA-L] TBtrans and broadening matrix Aleksandar Tomovic
2022/07/01 [SIESTA-L] Question about Gate in SIESTA 肖威
2022/07/01 Re: [SIESTA-L] TBtrans and broadening matrix Nick Papior
2022/06/30 Re: [SIESTA-L] Installing Siesta GPU acclerated version Mohammed Ghadiyali
2022/06/29 Re: [SIESTA-L] Question on VCA approach Alberto Garcia
2022/06/29 Re: [SIESTA-L] Installing Siesta GPU acclerated version Alberto Garcia
2022/06/28 [SIESTA-L] Installing Siesta GPU acclerated version Mohammed Ghadiyali
2022/06/28 [SIESTA-L] Question on VCA approach RCP
2022/06/27 [SIESTA-L] TBtrans and broadening matrix Aleksandar Tomovic
2022/06/25 Re: [SIESTA-L] Siesta parallel version installation on HPC Amal Yassin
2022/06/24 Re: [SIESTA-L] Siesta parallel version installation on HPC RCP
2022/06/24 Re: [SIESTA-L] [SPAM] Siesta parallel version installation on HPC Alberto Garcia
2022/06/23 [SIESTA-L] [***Posible SPAM***]Sin Asunto/Subject is blank Amal Yassin
2022/06/23 Re: [SIESTA-L] Total energy RCP
2022/06/23 Re: [SIESTA-L] Total energy Francisco Garcia
2022/06/23 Re: [SIESTA-L] Total energy RCP
2022/06/22 Re: [SIESTA-L] << two set of charge calculations >> Emilio Artacho
2022/06/22 Re: [SIESTA-L] Total energy Francisco Garcia
2022/06/22 Re: [SIESTA-L] << two set of charge calculations >> Nick Papior
2022/06/22 Re: [SIESTA-L] << two set of charge calculations >> Tamas Karpati
2022/06/21 Re: [SIESTA-L] << two set of charge calculations >> I. Camps
2022/06/21 Re: [SIESTA-L] Total energy Emilio Artacho
2022/06/20 [SIESTA-L] Total energy Francisco Garcia
2022/06/20 [SIESTA-L] Variable cell optimization spin-orbit inclusion in version 4.1.5 Francisco Garcia
2022/06/20 Re: [SIESTA-L] << two set of charge calculations >> Emilio Artacho
2022/06/19 Re: [SIESTA-L] << two set of charge calculations >> Tamas Karpati
2022/06/19 [SIESTA-L] Plotting Spin Density in Supercell Fanmiao Kong
2022/06/17 Re: [SIESTA-L] << two set of charge calculations >> I. Camps
2022/06/16 Re: [SIESTA-L] << two set of charge calculations >> Alberto Garcia
2022/06/15 Re: [SIESTA-L] Error for perturbative polarization for Li atom Reza Behjatmanesh-Ardakani
2022/06/15 [SIESTA-L] << two set of charge calculations >> I. Camps
2022/06/14 Re: [SIESTA-L] Error for perturbative polarization for Li atom Alberto Garcia
2022/06/13 [SIESTA-L] Error for perturbative polarization for Li atom Reza Behjatmanesh-Ardakani
2022/05/30 Re: [SIESTA-L] Charge in occupied basis is different from valence charge Alberto Garcia
2022/05/27 [SIESTA-L] Charge in occupied basis is different from valence charge Andres Tellez Mora
2022/05/18 [SIESTA-L] NNIN pseudopotential virtual vault link is dead Fanmiao Kong
2022/04/24 Re: [SIESTA-L] A few quesitons about macroscopic polarization Daniel Bennett
2022/04/13 Re: [SIESTA-L] Installation error while using NetCDF Nick Papior
2022/04/12 [SIESTA-L] Installation error while using NetCDF Mohammed Ghadiyali
2022/04/02 [SIESTA-L] A question about basis set configurations Francisco Garcia
2022/04/02 Re: [SIESTA-L] Forces on crystalline atoms are not zero Francisco Garcia
2022/03/29 Re: [SIESTA-L] Forces on crystalline atoms are not zero Alberto Garcia
2022/03/29 Re: [SIESTA-L] Forces on crystalline atoms are not zero Andrei Postnikov
2022/03/28 Re: [SIESTA-L] Using prior calculation for spin-orbit calculation Nick Papior
2022/03/28 [SIESTA-L] A few quesitons about macroscopic polarization Daniel Bennett
2022/03/28 [SIESTA-L] Forces on crystalline atoms are not zero Francisco Garcia
2022/03/28 Re: [SIESTA-L] Using prior calculation for spin-orbit calculation Alberto Garcia
2022/03/27 [SIESTA-L] Using prior calculation for spin-orbit calculation Francisco Garcia
2022/03/16 Re: [SIESTA-L] TBtrans output Nick Papior
2022/03/15 Re: [SIESTA-L] TBtrans output Neculai PLUGARU
2022/03/11 Re: [SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: TBtrans output Neculai PLUGARU
2022/03/11 [SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: TBtrans output Nick Papior
2022/03/11 Re: [SIESTA-L] Transmission spectrum varies greatly with TBT.Contours.Eta Sukhito Teh
2022/03/11 Re: [SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: TBtrans output Nick Papior
2022/03/10 [SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: TBtrans output Neculai PLUGARU
2022/03/09 [SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: TBtrans output Nick Papior
2022/03/09 [SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: TBtrans output Nick Papior
2022/03/05 [SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: TBtrans output Nick Papior
2022/03/04 [SIESTA-L] TBtrans output Neculai PLUGARU
2022/03/04 Re: [SIESTA-L] Transmission spectrum varies greatly with TBT.Contours.Eta Nick Papior
2022/03/03 Re: [SIESTA-L] Transmission spectrum varies greatly with TBT.Contours.Eta Sukhito Teh
2022/03/01 Re: [SIESTA-L] Question about sisl codes Nick Papior
2022/02/27 [SIESTA-L] Question about sisl codes anita dameh
2022/02/26 Re: [SIESTA-L] Bug or incorrect application Nick Papior
2022/02/25 Re: [SIESTA-L] Transmission spectrum varies greatly with TBT.Contours.Eta Nick Papior
2022/02/25 Re: [SIESTA-L] Bug or incorrect application Mohammed Ghadiyali
2022/02/24 [SIESTA-L] Transmission spectrum varies greatly with TBT.Contours.Eta Sukhito Teh
2022/02/24 Re: [SIESTA-L] Bug or incorrect application Nick Papior
2022/02/23 Re: [SIESTA-L] Error in electrode connectivity. Nick Papior
2022/02/22 [SIESTA-L] Error in electrode connectivity. Ghadiyali Mohammed
2022/02/13 Re: [SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Output units in the *.bands file Pasan Henadeera
2022/02/12 Re: [SIESTA-L] Siesta calculation for helical structure Víctor Manuel García Suárez
2022/02/11 RE: [SIESTA-L] Siesta calculation for helical structure Fanmiao Kong
2022/02/11 RE: [SIESTA-L] Siesta calculation for helical structure Fanmiao Kong
2022/02/11 Re: [SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Output units in the *.bands file Alberto Garcia
2022/02/10 [SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Output units in the *.bands file Pasan Henadeera
2022/02/09 Re: [SIESTA-L] Siesta calculation for helical structure Zeila Zanolli
2022/02/09 Re: [SIESTA-L] Siesta calculation for helical structure Víctor Manuel García Suárez
2022/02/08 [SIESTA-L] Siesta calculation for helical structure Fanmiao Kong
2022/02/07 Re: [SIESTA-L] Fully Relativistic Psuedopotential for SIESTA Alberto Garcia
2022/02/07 Re: [SIESTA-L] Fully Relativistic Psuedopotential for SIESTA Bejoy Sikder
2022/02/06 Re: [SIESTA-L] Fully Relativistic Psuedopotential for SIESTA Daniel Bennett
2022/02/06 [SIESTA-L] ICOHP and bond strength Максим Арсентьев
2022/02/05 [SIESTA-L] Fully Relativistic Psuedopotential for SIESTA Bejoy Sikder
2022/02/03 Re: [SIESTA-L] Error interpretation:Total charge in occupied basis states different from valence charge Alberto Garcia
2022/02/02 [SIESTA-L] Error interpretation:Total charge in occupied basis states different from valence charge Krishna Mohan
2022/02/01 RE: [SIESTA-L] How does siesta calculate bands in a gamma-point-only scf calculation? Chong Wang
2022/02/01 [SIESTA-L] << One fdf, several serial calculations >> I. Camps
2022/01/29 Re: [SIESTA-L] How does siesta calculate bands in a gamma-point-only scf calculation? Nick Papior
2022/01/28 [SIESTA-L] How does siesta calculate bands in a gamma-point-only scf calculation? Chong Wang
2022/01/27 Re: [SIESTA-L] Tools for extracting band gap? Daniel Bennett
2022/01/26 Re: [SIESTA-L] Tools for extracting band gap? I. Camps
2022/01/24 Re: [SIESTA-L] Tools for extracting band gap? I. Camps
2022/01/23 [SIESTA-L] Error in running siesta with OpenMP Chong Wang
2022/01/19 RE: [SIESTA-L] How to compile the psml-support branch with PEXSI Chong Wang
2022/01/19 RE: [SIESTA-L] How to compile the psml-support branch with PEXSI Chong Wang
2022/01/18 [SIESTA-L] unsuscribe siesta-l Pablo Álvarez Rodríguez
2022/01/18 Re: [SIESTA-L] How to compile the psml-support branch with PEXSI Alberto Garcia
2022/01/17 [SIESTA-L] How to compile the psml-support branch with PEXSI Chong Wang
2022/01/14 [SIESTA-L] Tools for extracting band gap? Daniel Bennett
2021/12/17 [SIESTA-L] LDA+U band gap with very large U Krishna Mohan
2021/12/16 Re: [SIESTA-L] Problem with Transiesta Pasan Henadeera
2021/12/16 [SIESTA-L] Fwd: LDA+U band gap with very large U Krishna Mohan
2021/12/11 [SIESTA-L] Question on Conductance & Mobility Shamik Chakraborty
2021/12/09 [SIESTA-L] << Hot to plot NetCDF data files produced with SIESTA? >> I. Camps
2021/11/25 Re: [SIESTA-L] Problems of Siesta Calculation with Large Electric Field Nick Papior
2021/11/24 RE: [SIESTA-L] Problems of Siesta Calculation with Large Electric Field Fanmiao Kong
2021/11/24 RE: [SIESTA-L] Problems of Siesta Calculation with Large Electric Field Fanmiao Kong
2021/11/23 Re: [SIESTA-L] Problems of Siesta Calculation with Large Electric Field Nick Papior
2021/11/19 RE: [SIESTA-L] Problems of Siesta Calculation with Large Electric Field Fanmiao Kong
2021/11/19 Re: [SIESTA-L] Problems of Siesta Calculation with Large Electric Field Daniel Bennett
2021/11/18 Re: [SIESTA-L] Problems of Siesta Calculation with Large Electric Field Nick Papior
2021/11/16 Re: [SIESTA-L] transiesta yields negative total energy and TBTrans starts with positive total energy neculai . plugaru
2021/11/15 Re: [SIESTA-L] transiesta yields negative total energy and TBTrans starts with positive total energy Nick Papior
2021/11/12 [SIESTA-L] correction to subject: transiesta yields negative total energy and TBTrans starts with positive total energy Neculai PLUGARU
2021/11/12 Re: [SIESTA-L] forcesToMaster: Etot or free energy? Karen Fidanyan
2021/11/12 [SIESTA-L] transiesta yields negative total energy and TBTrans starts with positive total energy Neculai PLUGARU
2021/11/11 [SIESTA-L] << Output wavefunctions: all vs selected >> I. Camps
2021/11/10 Re: [SIESTA-L] forcesToMaster: Etot or free energy? Alberto Garcia
2021/11/03 [SIESTA-L] forcesToMaster: Etot or free energy? Karen Fidanyan
2021/11/01 Re: [SIESTA-L] Confusion about bond current Nick Papior
2021/11/01 Re: [SIESTA-L] Running TranSIESTA for geometry relaxation Nick Papior
2021/10/31 [SIESTA-L] Restraining the lattice vectors to remain mutually perpendicular Pasan Henadeera
2021/10/30 [SIESTA-L] Confusion about bond current zhyphy
2021/10/29 Re: [SIESTA-L] Running TranSIESTA for geometry relaxation Karen Fidanyan
2021/10/22 Re: [SIESTA-L] Running TranSIESTA for geometry relaxation Nick Papior
2021/10/21 [SIESTA-L] Running TranSIESTA for geometry relaxation Karen Fidanyan
2021/10/21 Re: [SIESTA-L] phdos Andrei Postnikov
2021/10/19 Re: [SIESTA-L] Doping system modeling: virtual crystal approximation (VCA) vs supercell method. Hongyi Zhao
2021/10/19 [SIESTA-L] Doping system modeling: virtual crystal approximation (VCA) vs supercell method. Hongyi Zhao
2021/10/14 [SIESTA-L] Phonon for supercell Ziba Torkashvand
2021/10/14 Re: [SIESTA-L] K-points output from siesta Pasan Henadeera
2021/10/13 Re: [SIESTA-L] K-points output from siesta Nick Papior
2021/10/12 [SIESTA-L] K-points output from siesta Pasan Henadeera
2021/10/07 Re: [SIESTA-L] Device Relaxation malfunction Ziba Torkashvand
2021/10/06 Re: [SIESTA-L] Device Relaxation malfunction Alberto Garcia
2021/10/05 [SIESTA-L] Device Relaxation malfunction Ziba Torkashvand