siesta-l  

Índice temático

• [SIESTA-L] SIESTA School 2024 José María Escartín Esteban
• [SIESTA-L] Pseudo and orbitals Roland Coratger
• [SIESTA-L] difference in lattice parameters after optimizattion with version 4.1.5 and 5.0.1 José Xavier
• [SIESTA-L] Poor k-point scaling for large job Francisco Garcia
  • Re: [SIESTA-L] Poor k-point scaling for large job Nick Papior
• Re: [SIESTA-L] Vibent tool Andrei Postnikov
  • [SIESTA-L] [***Posible SPAM***] Re: Vibent tool Andreea Nila
• [SIESTA-L] use DFT-D3 correction (version 5.0.1) José Xavier
• [SIESTA-L] SIESTA 5.0.1 compilation issues with 2024 version of Intel OneAPI Soumyajyoti Haldar
• [SIESTA-L] About SIESTA and wannier90 interface. Jigneshkumar Barot
  • Re: [SIESTA-L] About SIESTA and wannier90 interface. Junquera Quintana, Francisco Javier
  • Re: [SIESTA-L] About SIESTA and wannier90 interface. Jigneshkumar Barot
• [SIESTA-L] Energy correction to charged defect calculations Francisco Garcia
• [SIESTA-L] Polarization Grid for Born Charge Calculation of a large slab Francisco Garcia
• [SIESTA-L] Issues with building and compiling new siesta Boubacar Traore
  • Re: [SIESTA-L] Issues with building and compiling new siesta Boubacar Traore
  • Re: [SIESTA-L] Issues with building and compiling new siesta Boubacar Traore
  • Re: [SIESTA-L] Issues with building and compiling new siesta Alberto Garcia
  • Re: [SIESTA-L] Issues with building and compiling new siesta Boubacar Traore
  • Re: [SIESTA-L] Issues with building and compiling new siesta I. Camps
  • Re: [SIESTA-L] Issues with building and compiling new siesta Boubacar Traore
• [SIESTA-L] about calculating z2 invariant Jigneshkumar Barot
• [SIESTA-L] Constrained vibrational frequency calculation Francisco Garcia
• [SIESTA-L] NVE MD post processing Zulfiqar Ali
• [SIESTA-L] << Siesta 5.0 + LibXC >> I. Camps
  • Re: [SIESTA-L] << Siesta 5.0 + LibXC >> Nick Papior
• [SIESTA-L] Band lines Francisco Garcia
• [SIESTA-L] Tbtrans not printing Volatge and current output RUPESH TIWARI
  • Re: [SIESTA-L] Tbtrans not printing Volatge and current output El-Abed Haidar
• [SIESTA-L] siesta with miniconda3 Aleksandra Oranskaia
  • Re: [SIESTA-L] siesta with miniconda3 Nick Papior
• [SIESTA-L] Libfdf error in SIESTA 5.0 compilation Francisco Garcia
• [SIESTA-L] Compilation of Siesta 5.0-beta Xiaohong Zheng
• [SIESTA-L] Hole pockets in Bi Roland Coratger
  • Re: [SIESTA-L] Hole pockets in Bi Daniel Bennett
• [SIESTA-L] Regarding SCF convergence issue during optimization Jyotirmoy Deb
  • Re: [SIESTA-L] Regarding SCF convergence issue during optimization Andrei Postnikov
  • Re: [SIESTA-L] Regarding SCF convergence issue during optimization Daniel Bennett
• [SIESTA-L] Bi calculations Roland Coratger
• [SIESTA-L] Need Aluminium pseudo Noor Ul Ain
• [SIESTA-L] << SIESTA workflows systems >> I. Camps
  • Re: [SIESTA-L] << SIESTA workflows systems >> Nick Papior
• [SIESTA-L] Need Aluminium psf file Noor Ul Ain
• [SIESTA-L] Problems running Denchar (siesta v5.0) Daniel Bennett
• [SIESTA-L] SIESTA DFT+U Muthukrishnan
• [SIESTA-L] DFT+U Reza Behjatmanesh-Ardakani
• [SIESTA-L] Question on installing siesta-max-3 and linking to dbcsr Cheung, Christopher Tat Shun
• [SIESTA-L] SIESTA 5.0 Test suite Andrey.Rybakov
• [SIESTA-L] Ghost atom in vacancy Francisco Garcia
• [SIESTA-L] learning M Mohammadi
  • Re: [SIESTA-L] learning Sunetra Das
• [SIESTA-L] Grimm parameters Reza Behjatmanesh-Ardakani
  • Re: [SIESTA-L] Grimm parameters Nick Papior
• [SIESTA-L] [***Posible SPAM***] Optical Spectrum of Zeolite - not completing Krishna Mohan
  • [SIESTA-L] [***Posible SPAM***] Re: Optical Spectrum of Zeolite - not completing Krishna Mohan
• [SIESTA-L] ***SPAM*** The effect of vacuum layer size on the I/V curve Bo Xiao
  • [SIESTA-L] 转发: The effect of vacuum size on the I/V curve Bo Xiao
• [SIESTA-L] converge problem in long voltage range Yelda Kadıoglu
  • Re: [SIESTA-L] converge problem in long voltage range El-Abed Haidar
  • Re: [SIESTA-L] converge problem in long voltage range ELDER AUGUSTO VIANA MOTA
• [SIESTA-L] [***Posible SPAM***] Phonons for MoS2 and WS2 andreea . nila
• [SIESTA-L] Bond distance constraint Francisco Garcia
• [SIESTA-L] How to define customized parameter is input FDF file Francisco Garcia
• [SIESTA-L] Passing constraint harmonic energy through constr.f Francisco Garcia
  • Re: [SIESTA-L] Passing constraint harmonic energy through constr.f Alberto Garcia
  • Re: [SIESTA-L] Passing constraint harmonic energy through constr.f Francisco Garcia
  • Re: [SIESTA-L] Passing constraint harmonic energy through constr.f Alberto Garcia
• [SIESTA-L] SIESTA NEB Calculation Muthukrishnan
• [SIESTA-L] Siesta fatbands / building utilities in 5.0 Daniel Bennett
  • Re: [SIESTA-L] Siesta fatbands / building utilities in 5.0 Alberto Garcia
  • Re: [SIESTA-L] Siesta fatbands / building utilities in 5.0 Daniel Bennett
  • Re: [SIESTA-L] Siesta fatbands / building utilities in 5.0 Nick Papior
• [SIESTA-L] Status of QM/MM siesta El-Abed Haidar
• [SIESTA-L] Failure to converge due to the application of [Gate] in TranSIESTA calculations. 肖威
• [SIESTA-L] transiesta convergence test and intel-mpi version Yelda Kadıoglu
• Re: [SIESTA-L] 3 Terminal STM device. Nick Papior
  • Re: [SIESTA-L] [EXTERNAL] Re: 3 Terminal STM device. Mohammed Ghadiyali
  • [SIESTA-L] 3 Terminal STM device. Mohammed Ghadiyali
• [SIESTA-L] Error in compiling siesta-master (28 Sep. 2023) Reza Behjatmanesh-Ardakani
  • Re: [SIESTA-L] Error in compiling siesta-master (28 Sep. 2023) Alberto Garcia
• [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

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