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[SIESTA-L] Generating Zmatrix for large systems
Ajay_Khanna
Re: [SIESTA-L] Generating Zmatrix for large systems
Svetlana Gelpi
[SIESTA-L] how to install Netcdf4 for compilation of tbtrans in siesta 4.1b2
Ankita Joshi
Re: [SIESTA-L] how to install Netcdf4 for compilation of tbtrans in siesta 4.1b2
I. Camps
Re: [SIESTA-L] how to install Netcdf4 for compilation of tbtrans in siesta 4.1b2
Nick Papior
Re: [SIESTA-L] how to install Netcdf4 for compilation of tbtrans in siesta 4.1b2
berna uyanık
Re: [SIESTA-L] how to install Netcdf4 for compilation of tbtrans in siesta 4.1b2
berna uyanık
Re: [SIESTA-L] how to install Netcdf4 for compilation of tbtrans in siesta 4.1b2
sauluck
Re: [SIESTA-L] how to install Netcdf4 for compilation of tbtrans in siesta 4.1b2
berna uyanık
Re: [SIESTA-L] how to install Netcdf4 for compilation of tbtrans in siesta 4.1b2
Nick Papior
[SIESTA-L] LDAU in 4.1-b1 version
cornil david
Re: [SIESTA-L] LDAU in 4.1-b1 version
Javier Junquera
[SIESTA-L] Transiesta error+Error in setup. Atoms are having two types, check for electrode and buffer atom overlap.
anita dameh
[SIESTA-L] Fwd: Transiesta error+Error in setup. Atoms are having two types, check for electrode and buffer atom overlap.
anita dameh
Re: [SIESTA-L] Transiesta error+Error in setup. Atoms are having two types, check for electrode and buffer atom overlap.
Nick Papior
[SIESTA-L] different energies for transiesta calculations in 4.1 and 4.0
Zara Nosh
Re: [SIESTA-L] different energies for transiesta calculations in 4.1 and 4.0
Nick Papior
[SIESTA-L] reg tbtrans problem
AAKANKSHA SUD
[SIESTA-L] optical properties
Nibras Mossa
[SIESTA-L] Optical properties
Nadia Salami
Re: [SIESTA-L] Optical properties
Nick Papior
Re: [SIESTA-L] Optical properties
Nadia Salami
[SIESTA-L] Optical properties
Nadia Salami
Re: [SIESTA-L] Optical properties
Nadia Salami
Re: [SIESTA-L] Optical properties
I. Camps
[SIESTA-L] optical properties
李晓阳
[SIESTA-L] Optical properties
Giacomo Giorgi
[SIESTA-L] Resume Siesta Calculations
Ajay_Khanna
Re: [SIESTA-L] Resume Siesta Calculations
Seyed Mohammad Tabatabaei
Re: [SIESTA-L] Resume Siesta Calculations
RCP
Re: [SIESTA-L] Different initial spin configurations in v3.2 and v4.1
Nick Papior
[SIESTA-L] Query on How to restart simulations in Siesta.
Rishi Sreedhar
[SIESTA-L] Error in the compilation of tbtrans with netcdf4
Ankita Joshi
[SIESTA-L] transport in ballistic regime for nano structures
Zara Nosh
[SIESTA-L] Fwd: transport in ballistic regime for nano structures
Zara Nosh
Re: [SIESTA-L] Fwd: transport in ballistic regime for nano structures
berna uyanık
[SIESTA-L] Is relaxation is necessary during k-point optimization
RAJAN SINGH
Re: [SIESTA-L] Is relaxation is necessary during k-point optimization
Andrei Postnikov
Re: [SIESTA-L] Is relaxation is necessary during k-point optimization
sauluck
[SIESTA-L] Error in Using PAO.SpliNorm
Ajay_Khanna
Re: [SIESTA-L] Error in Using PAO.SpliNorm
Andrei Postnikov
Re: [SIESTA-L] Error in Using PAO.SpliNorm
sauluck
Re: [SIESTA-L] Error in Using PAO.SpliNorm
Matías Soto C .
[SIESTA-L] Fermi Energy Level
Seyed Mohammad Tabatabaei
[SIESTA-L] Ca basis sets and pseudo potentials for systems containing Ca and O
Mark Iron
Re: [SIESTA-L] Ca basis sets and pseudo potentials for systems containing Ca and O
Salvador Barraza-Lopez
Re: [SIESTA-L] Ca basis sets and pseudo potentials for systems containing Ca and O
Alberto Garcia
[SIESTA-L] Problem siesta 4 + openmpi
Gee Ufpi
Re: [SIESTA-L] Problem siesta 4 + openmpi
Nick Papior
Re: [SIESTA-L] Problem siesta 4 + openmpi
Soumaia Djaadi
[SIESTA-L] MaX Center of Excellence Newsletter
Pablo Ordejón
[SIESTA-L] siesta-4.0-b2 installation error
Sunetra Das
Re: [SIESTA-L] siesta-4.0-b2 installation error
Nick Papior
Re: [SIESTA-L] siesta-4.0-b2 installation error
Gee Ufpi
Re: [SIESTA-L] siesta-4.0-b2 installation error
Sunetra Das
[SIESTA-L] siesta-4.1-b2 installation error
Sunetra Das
[SIESTA-L] Parallel method by siesta
Yangchuan Li
Re: [SIESTA-L] Parallel method by siesta
Nick Papior
Re: [SIESTA-L] Parallel method by siesta
Yangchuan Li
Re: [SIESTA-L] Parallel method by siesta
Nick Papior
[SIESTA-L] uninstall SIESTA
Prasanta Bandyopadhyay
[SIESTA-L] SIESTA 4.1-b2 with Intel MPI & MKL execution error
Adiran Garaizar
Re: [SIESTA-L] SIESTA 4.1-b2 with Intel MPI & MKL execution error
I. Camps
Re: [SIESTA-L] SIESTA 4.1-b2 with Intel MPI & MKL execution error
Adiran Garaizar
[SIESTA-L] Command for k-averaged transmission
Ankita Joshi
Re: [SIESTA-L] Command for k-averaged transmission
Nick Papior
Re: [SIESTA-L] Command for k-averaged transmission
Arthur France-Lanord
[SIESTA-L] siesta-4.1-b2 MPI spin-orbit crashes with Error in Cholesky factorisation in cdiag
Aurelio Gallardo Caparrós
Re: [SIESTA-L] siesta-4.1-b2 MPI spin-orbit crashes with Error in Cholesky factorisation in cdiag
Nick Papior
Re: [SIESTA-L] siesta-4.1-b2 MPI spin-orbit crashes with Error in Cholesky factorisation in cdiag
RCP
[SIESTA-L] Installation problem with transiesta.
acharya k.l.n.
Re: [SIESTA-L] Installation problem with transiesta.
RCP
[SIESTA-L] VIBRA package
Sunetra Das
Re: [SIESTA-L] VIBRA package
Nick Papior
Re: [SIESTA-L] VIBRA package
Sunetra Das
[SIESTA-L] install siesta-4.0 with intel fortran
Soumaia Djaadi
[SIESTA-L] siesta-4.0
Soumaia Djaadi
[SIESTA-L] cut-off Radii & Atomic Coordinates
Ajay_Khanna
Re: [SIESTA-L] cut-off Radii & Atomic Coordinates
KAREEKUNNAN Afsal
Re: [SIESTA-L] cut-off Radii & Atomic Coordinates
I. Camps
[SIESTA-L] Is it must to install siesta 4.1b1 with netcdf
Riya Rogers
Re: [SIESTA-L] Is it must to install siesta 4.1b1 with netcdf
Nick Papior
Re: [SIESTA-L] Is it must to install siesta 4.1b1 with netcdf
Riya Rogers
Re: [SIESTA-L] Is it must to install siesta 4.1b1 with netcdf
Riya Rogers
Re: [SIESTA-L] Is it must to install siesta 4.1b1 with netcdf
berna uyanık
Re: [SIESTA-L] Is it must to install siesta 4.1b1 with netcdf
berna uyanık
Re: [SIESTA-L] Is it must to install siesta 4.1b1 with netcdf
Nick Papior
Re: [SIESTA-L] GUI for TranSIESTA
Ankita Joshi
[SIESTA-L] Generation of Pseudo potential File For carbon For L Upto 3
Ajay_Khanna
Re: [SIESTA-L] Generation of Pseudo potential File For carbon For L Upto 3
KAREEKUNNAN Afsal
Re: [SIESTA-L] Generation of Pseudo potential File For carbon For L Upto 3
Sam Dig
Re: [SIESTA-L] Generation of Pseudo potential File For carbon For L Upto 3
KAREEKUNNAN Afsal
Re: [SIESTA-L] Generation of Pseudo potential File For carbon For L Upto 3
KAREEKUNNAN Afsal
[SIESTA-L] GGA-PBE compatible norm conserving Troullier-Martins pseudopotentials is it ok to use siesta database?
Riya Rogers
[SIESTA-L] siesta 4.1 error
AAKANKSHA SUD
[SIESTA-L] siesta 4.1 error
AAKANKSHA SUD
Re: [SIESTA-L] siesta 4.1 error
Nick Papior
[SIESTA-L] .XV File For A Relaxed Structure
Seyed Mohammad Tabatabaei
Re: [SIESTA-L] .XV File For A Relaxed Structure
Seyed Mohammad Tabatabaei
Re: [SIESTA-L] .XV File For A Relaxed Structure
Seyed Mohammad Tabatabaei
Re: [SIESTA-L] .XV File For A Relaxed Structure
RCP
Re: [SIESTA-L] .XV File For A Relaxed Structure
Seyed Mohammad Tabatabaei
[SIESTA-L] PDOS or LDOS in Transiesta
Jaehyun Lee
Re: [SIESTA-L] PDOS or LDOS in Transiesta
Nick Papior
Re: [SIESTA-L] PDOS or LDOS in Transiesta
Jaehyun Lee
[SIESTA-L] Structure setup for transiesta calculations
Ankita Joshi
[SIESTA-L] Error in the end of simulation Siesta 4.1 b1
Riya Rogers
Re: [SIESTA-L] Error in the end of simulation Siesta 4.1 b1
Nick Papior
Re: [SIESTA-L] Error in the end of simulation Siesta 4.1 b1
Riya Rogers
[SIESTA-L] NETCDF error
RAJAN SINGH
Re: [SIESTA-L] NETCDF error
Nick Papior
Re: [SIESTA-L] NETCDF error
Alberto Garcia
[SIESTA-L] Continuation Run
Seyed Mohammad Tabatabaei
Re: [SIESTA-L] Continuation Run
Alberto Garcia
Re: [SIESTA-L] Continuation Run
Seyed Mohammad Tabatabaei
Re: [SIESTA-L] Continuation Run
Seyed Mohammad Tabatabaei
Re: [SIESTA-L] Continuation Run
Seyed Mohammad Tabatabaei
[SIESTA-L] Optical Calculation
Seyed Mohammad Tabatabaei
[SIESTA-L] Problem with siesta-4.0 and mkl
Colin Bannister
Re: [SIESTA-L] Problem with siesta-4.0 and mkl
Nick Papior
[SIESTA-L] different results from TBTrans_rep and TBTrans
Zara Nosh
[SIESTA-L] siestaxc
Soumaia Djaadi
[SIESTA-L] Semicore pseudopotential files
berna uyanık
[SIESTA-L] BSSE Correction
Seyed Mohammad Tabatabaei
Re: [SIESTA-L] BSSE Correction
Ian Shuttleworth
[SIESTA-L] TranSIESTA for heterogeneous interfaces?
Jingyang Wang
Re: [SIESTA-L] TranSIESTA for heterogeneous interfaces?
Nick Papior
[SIESTA-L] Empty DOS and PDOS files..!!!
acharya k.l.n.
[SIESTA-L] Empty DOS and PDOS files..!!!
acharya k.l.n.
Re: [SIESTA-L] Empty DOS and PDOS files..!!!
Nick Papior
Re: [SIESTA-L] Empty DOS and PDOS files..!!!
acharya k.l.n.
[SIESTA-L] Negative Optical.Vector
Seyed Mohammad Tabatabaei
[SIESTA-L] Transiesta error: No electrode found in compilation of .fdf file for scattering region
Ankita Joshi
Re: [SIESTA-L] Transiesta error: No electrode found in compilation of .fdf file for scattering region
Nick Papior
Re: [SIESTA-L] Fragmented Core Charges
Seyed Mohammad Tabatabaei
Re: [SIESTA-L] Fragmented Core Charges
Nick Papior
Re: [SIESTA-L] Fragmented Core Charges
Seyed Mohammad Tabatabaei
[SIESTA-L] Fwd: reg siesta 4.1-b
AAKANKSHA SUD
[SIESTA-L] Optical parameter (polycrystal)
Wei Hu
[SIESTA-L] Query regarding Hubbard U parameter in siesta
Sukanya Ghosh
Re: [SIESTA-L] Query regarding Hubbard U parameter in siesta
Javier Junquera
Re: [SIESTA-L] Query regarding Hubbard U parameter in siesta
Sukanya Ghosh
Re: [SIESTA-L] Query regarding Hubbard U parameter in siesta
Monica Garcia
[SIESTA-L] Fast TDDFT
Soumaia Djaadi
Re: [SIESTA-L] Fast TDDFT
Ross Brown
Re: [SIESTA-L] Fast TDDFT
Soumaia Djaadi
[SIESTA-L] Error in lastoL,NGL2
Farzaneh Farzadi
[SIESTA-L] Bash Script
berna uyanık
[SIESTA-L] Applications are invited for Post-doc position in the field of ab-initio modeling of materials
vikas thakur
Re: [SIESTA-L] Bader Charge Analysis
Nick Papior
[SIESTA-L] 75,000 atom system with orderN
Francisco Garcia
[SIESTA-L] Band line with ase-siesta calculator
berna uyanık
Re: [SIESTA-L] Band line with ase-siesta calculator
Boubacar Traore
Re: [SIESTA-L] Band line with ase-siesta calculator
berna uyanık
[SIESTA-L] NetCDF error while compiling siesta
amrish sharma
Re: [SIESTA-L] NetCDF error while compiling siesta
RCP
[SIESTA-L] macroave for spin polarized systems
Boubacar Traore
[SIESTA-L] macroave for spin polarized systems
Boubacar Traore
[SIESTA-L] Structure of Sodalime Glass
Younas Khan
[SIESTA-L] Question about Electron energy loss spectra (EELS)
Chandrima Chakravarty
[SIESTA-L] Hirshfeld Charge
Seyed Mohammad Tabatabaei
Re: [SIESTA-L] Hirshfeld Charge
Seyed Mohammad Tabatabaei
[SIESTA-L] Relaxation at constant T and Pressure
Kausala Mylvaganam
[SIESTA-L] How to calculate single molecule energies
Riya Rogers
Re: [SIESTA-L] How to calculate single molecule energies
I. Camps
Re: [SIESTA-L] How to calculate single molecule energies
Riya Rogers
Re: [SIESTA-L] How to calculate single molecule energies
I. Camps
Re: [SIESTA-L] How to calculate single molecule energies
Andrei Postnikov
Re: [SIESTA-L] How to calculate single molecule energies
I. Camps
Re: [SIESTA-L] How to calculate single molecule energies
Andrei Postnikov
[SIESTA-L] How to calculate single molecule energies
Riya Rogers
[SIESTA-L] How to calculate single molecule energies
Riya Rogers
[SIESTA-L] Transiesta DOS Units
Simona Achilli
Re: [SIESTA-L] Transiesta DOS Units
Nick Papior
[SIESTA-L] How do I verify that it restarted from the last MD step?
Svetlana Gelpi
[SIESTA-L] Cutoff radii for psedopotentials generation
Riya Rogers
[SIESTA-L] Cutoff radii for psedopotentials generation
Riya Rogers
Re: [SIESTA-L] Cutoff radii for psedopotentials generation
RCP
[SIESTA-L] Not convergence in transiesta
Leila Mikaeilzadeh
Re: [SIESTA-L] Not convergence in transiesta
Максим Арсентьев
Re: [SIESTA-L] Not convergence in transiesta
Максим Арсентьев
Re: [SIESTA-L] Not convergence in transiesta
berna uyanık
Re: [SIESTA-L] Not convergence in transiesta
Leila Mikaeilzadeh
[SIESTA-L] deal with the result of siesta
????
Re: [SIESTA-L] deal with the result of siesta
Zainelabideen Y. Mijbil
[SIESTA-L] transiesta error
Farzaneh Farzadi
[SIESTA-L] Transiesta error in electrode size
anita dameh
[SIESTA-L] Fwd: Transiesta error in electrode size
anita dameh
Re: [SIESTA-L] Fwd: Transiesta error in electrode size
berna uyanık
Re: [SIESTA-L] Fwd: Transiesta error in electrode size
Nick Papior
Re: [SIESTA-L] Fwd: Transiesta error in electrode size
anita dameh
Re: [SIESTA-L] Fwd: Transiesta error in electrode size
anita dameh
Re: [SIESTA-L] Fwd: Transiesta error in electrode size
berna uyanık
Re: [SIESTA-L] Fwd: Transiesta error in electrode size
berna uyanık
Re: [SIESTA-L] Fwd: Transiesta error in electrode size
berna uyanık
Re: [SIESTA-L] Fwd: Transiesta error in electrode size
anita dameh
Re: [SIESTA-L] Fwd: Transiesta error in electrode size
anita dameh
Re: [SIESTA-L] Fwd: Transiesta error in electrode size
Nick Papior
[SIESTA-L] Stars in the output file
berna uyanık
Re: [SIESTA-L] Stars in the output file
Nick Papior
Mensagens anteriores
Mensagens posteriores