siesta-l

Índice cronológico

2019/04/01 [SIESTA-L] different energies at the end of siesta output Sunetra Das
2019/03/31 Re: [SIESTA-L] Defining block for band structure Mina Sedighi
2019/03/31 [SIESTA-L] PHtrans Rodrigo Garcia Amorim
2019/03/30 Re: [SIESTA-L] kpoints inside Gamma-M-K-Gamma ziba torkashvand
2019/03/29 Re: [SIESTA-L] kpoints inside Gamma-M-K-Gamma I. Camps
2019/03/29 Re: [SIESTA-L] Strange force/stress behavior in transiesta 4.1-b4 Nick Papior
2019/03/29 [SIESTA-L] Defining block for band structure Mina Sedighi
2019/03/28 [SIESTA-L] VDW psf files? El-abed Haidar
2019/03/28 Re: [SIESTA-L] kpoints inside Gamma-M-K-Gamma ziba torkashvand
2019/03/27 Re: [SIESTA-L] kpoints inside Gamma-M-K-Gamma I. Camps
2019/03/27 Re: [SIESTA-L] kpoints inside Gamma-M-K-Gamma Salvador Barraza-Lopez
2019/03/27 Re: [SIESTA-L] Qtot is not zero Mina Sedighi
2019/03/26 Re: [SIESTA-L] TBTrans segfaults Nick Papior
2019/03/26 Re: [SIESTA-L] Qtot is not zero sullah
2019/03/26 Re: [SIESTA-L] kpoints inside Gamma-M-K-Gamma sauluck
2019/03/25 Re: [SIESTA-L] TBTrans segfaults Day, Zacharie
2019/03/25 Re: [SIESTA-L] kpoints inside Gamma-M-K-Gamma ziba torkashvand
2019/03/25 Re: [SIESTA-L] Qtot is not zero Nick Papior
2019/03/24 Re: [SIESTA-L] kpoints inside Gamma-M-K-Gamma yangxu-isee
2019/03/24 Re: [SIESTA-L] kpoints inside Gamma-M-K-Gamma I. Camps
2019/03/23 [SIESTA-L] kpoints inside Gamma-M-K-Gamma ziba torkashvand
2019/03/23 Re: [SIESTA-L] Qtot is not zero Mina Sedighi
2019/03/22 Re: [SIESTA-L] Qtot is not zero Nick Papior
2019/03/21 [SIESTA-L] Qtot is not zero Mina Sedighi
2019/03/21 Re: [SIESTA-L] Hamiltonian&hopping parameter Peter Koval
2019/03/20 [SIESTA-L] Hamiltonian&hopping parameter zhy
2019/03/20 [SIESTA-L] fluctuation in SCF convergence Mina Sedighi
2019/03/19 [SIESTA-L] Scalar relativistic for Au psf file El-abed Haidar
2019/03/18 Re: [SIESTA-L] GGA+U sullah
2019/03/18 Re: [SIESTA-L] pseudo-potential for K atom sullah
2019/03/18 [SIESTA-L] optical vector veerpal kaur dhiman
2019/03/17 RE: [SIESTA-L] GGA+U Dr. Mohan L. Verma
2019/03/17 RE: [SIESTA-L] Procedure to calculate electron localization functionand charge density plot Dr. Mohan L. Verma
2019/03/16 [SIESTA-L] AWS cloud berna uyanık
2019/03/15 [SIESTA-L] GGA+U Mina Sedighi
2019/03/15 Re: [SIESTA-L] pseudo-potential for K atom Pezhman Zarabadi-Poor
2019/03/14 Re: [SIESTA-L] Test shows "DIFFERENCE FOUND" Andrés Lizano Villalobos
2019/03/13 Re: [SIESTA-L] Difference between PDOS in SIESTA vs TbTrans?? Nick Papior
2019/03/13 Re: [SIESTA-L] Error when running fmpdos.x - Fail to read integer number from positions El-abed Haidar
2019/03/13 [SIESTA-L] Procedure to calculate electron localization function and charge density plot Ananya Rajpoot
2019/03/13 Re: [SIESTA-L] pseudo-potential for K atom sullah
2019/03/12 [SIESTA-L] Error when running fmpdos.x - Fail to read integer number from positions 밀러
2019/03/12 [SIESTA-L] How to calculate electron localization function and density plots Ananya Rajpoot
2019/03/12 [SIESTA-L] Difference between PDOS in SIESTA vs TbTrans?? El-abed Haidar
2019/03/12 [SIESTA-L] Is it possible to freeze the f-electron of Cerium into the core ? genghuiyuan
2019/03/12 Re: [SIESTA-L] pseudo-potential for K atom Mina Sedighi
2019/03/12 Re: [SIESTA-L] problem Andrei Postnikov
2019/03/11 Re: [SIESTA-L] Question about extracting energy transferred to electrons Emilio Artacho
2019/03/09 Re: [SIESTA-L] TBTrans segfaults Nick Papior
2019/03/08 [SIESTA-L] TBTrans segfaults Day, Zacharie
2019/03/08 [SIESTA-L] pseudo-potential for K atom Mina Sedighi
2019/03/08 Re: [SIESTA-L] ERROR in extraction of BANDS SIFUNA JAMES
2019/03/08 Re: [SIESTA-L] ERROR in extraction of BANDS SIFUNA JAMES
2019/03/07 [SIESTA-L] Question about extracting energy transferred to electrons Tan Shi
2019/03/07 Re: [SIESTA-L] ERROR in extraction of BANDS Junquera Quintana, Francisco Javier
2019/03/07 Re: [SIESTA-L] ERROR in extraction of BANDS sullah
2019/03/06 Re: [SIESTA-L] ERROR in extraction of BANDS SIFUNA JAMES
2019/03/06 [SIESTA-L] ERROR in extraction of BANDS SIFUNA JAMES
2019/02/28 [SIESTA-L] Most relevant optical transition at a given energy sullah
2019/02/28 Re: [SIESTA-L] Folding of H and S is implicitly performed Alberto Garcia
2019/02/28 Re: [SIESTA-L] Error in Cholesky factorisation in cdiag Salvador Barraza-Lopez
2019/02/27 Re: [SIESTA-L] Error in Cholesky factorisation in cdiag sullah
2019/02/27 [SIESTA-L] Folding of H and S is implicitly performed Mina Sedighi
2019/02/27 Re: [SIESTA-L] Test shows "DIFFERENCE FOUND" Andrés Lizano Villalobos
2019/02/27 Re: [SIESTA-L] Removing periodic boundary condition Nick Papior
2019/02/26 Re: [SIESTA-L] Error in Cholesky factorisation in cdiag Mina Sedighi
2019/02/26 Re: [SIESTA-L] unit's physical dimensions don't match Salvador Barraza-Lopez
2019/02/26 Re: [SIESTA-L] unit's physical dimensions don't match Nick Papior
2019/02/26 Re: [SIESTA-L] unit's physical dimensions don't match: El-abed Haidar
2019/02/26 [SIESTA-L] Removing periodic boundary condition Mina Sedighi
2019/02/26 Re: [SIESTA-L] unit's physical dimensions don't match RCP
2019/02/26 Re: [SIESTA-L] Test shows "DIFFERENCE FOUND" Nick Papior
2019/02/25 [SIESTA-L] unit's physical dimensions don't match Mina Sedighi
2019/02/25 [SIESTA-L] Test shows "DIFFERENCE FOUND" Andrés Lizano Villalobos
2019/02/25 [SIESTA-L] unit's physical dimensions don't match: Mina Sedighi
2019/02/24 [SIESTA-L] pseudopotential psf file format Xiaoning Zang
2019/02/22 Re: [SIESTA-L] Error in Cholesky factorisation in cdiag sullah
2019/02/21 Re: [SIESTA-L] Error in Cholesky factorisation in cdiag Mina Sedighi
2019/02/21 Re: [SIESTA-L] Error in Cholesky factorisation in cdiag El-abed Haidar
2019/02/21 Re: [SIESTA-L] Error in Cholesky factorisation in cdiag Nick Papior
2019/02/21 Re: [SIESTA-L] Error in Cholesky factorisation in cdiag El-abed Haidar
2019/02/20 Re: [SIESTA-L] Overflow in registry Alejandro Martín
2019/02/20 Re: [SIESTA-L] Error in Cholesky factorisation in cdiag Mina Sedighi
2019/02/19 Re: [SIESTA-L] Error in Cholesky factorisation in cdiag Nick Papior
2019/02/19 Re: [SIESTA-L] Error in TranSiesta ziba torkashvand
2019/02/19 Re: [SIESTA-L] Error in Cholesky factorisation in cdiag sullah
2019/02/18 [SIESTA-L] Error in Cholesky factorisation in cdiag Mina Sedighi
2019/02/18 Re: [SIESTA-L] Error in TranSiesta Nick Papior
2019/02/17 Re: [SIESTA-L] HSE06 functional Nayereh Ghobadi
2019/02/16 [SIESTA-L] Error in TranSiesta ziba torkashvand
2019/02/16 Re: [SIESTA-L] HSE06 functional Wei Hu
2019/02/15 [SIESTA-L] HSE06 functional Nayereh Ghobadi
2019/02/14 Re: [SIESTA-L] Graphene transmission dependence on unit cell size Salvador Barraza-Lopez
2019/02/13 Re: [SIESTA-L] Overflow in registry Alberto Garcia
2019/02/13 Re: [SIESTA-L] Graphene transmission dependence on unit cell size Nick Papior
2019/02/13 Re: [SIESTA-L] Issue of writing WFSX file Xiaoning Zang
2019/02/12 [SIESTA-L] Graphene transmission dependence on unit cell size Aleksandar Tomovic
2019/02/12 Re: [SIESTA-L] Issue of writing WFSX file Xiaoning Zang
2019/02/12 [SIESTA-L] Overflow in registry Alejandro Martín
2019/02/12 Re: [SIESTA-L] Issue of writing WFSX file Nick Papior
2019/02/12 Re: [SIESTA-L] Issue of writing WFSX file KAREEKUNNAN Afsal
2019/02/11 [SIESTA-L] Issue of writing WFSX file Xiaoning Zang
2019/02/07 Re: [SIESTA-L] Structure got distorted after relaxation Nick Papior
2019/02/07 Re: [SIESTA-L] Segmentation fault In tbtrans run Nick Papior
2019/02/07 Re:[SIESTA-L] openmp 郑仁慧
2019/02/06 Re: [SIESTA-L] << avoid SIESTA terminal ouput >> I. Camps
2019/02/06 [SIESTA-L] Segmentation fault In tbtrans run Barnali Bhattacharya
2019/02/06 [SIESTA-L] Structure got distorted after relaxation Bibhas Manna
2019/02/06 Re: [SIESTA-L] openmp Nick Papior
2019/02/05 Re: [SIESTA-L] << avoid SIESTA terminal ouput >> sauluck
2019/02/05 Re: [SIESTA-L] << avoid SIESTA terminal ouput >> Nick Papior
2019/02/05 Re:[SIESTA-L] openmp 郑仁慧
2019/02/04 [SIESTA-L] Raman and IR frequencies pooja pu
2019/02/04 Re: [SIESTA-L] openmp Nick Papior
2019/02/04 [SIESTA-L] << avoid SIESTA terminal ouput >> I. Camps
2019/02/03 [SIESTA-L] openmp 郑仁慧
2019/01/31 [SIESTA-L] graphene antidot latice fatemeh ghorbani
2019/01/30 [SIESTA-L] Error while calculating charge density Suvardhan Jonnalagadda
2019/01/26 Re: [SIESTA-L] rigid | molecule command Nick Papior
2019/01/25 Re: [SIESTA-L] rigid | molecule command Mina Sedighi
2019/01/25 Re: [SIESTA-L] EXTRACTION OF PDOS --> modified version of fmpdos Andrei Postnikov
2019/01/25 Re: [SIESTA-L] rigid | molecule command Mina Sedighi
2019/01/24 Re: [SIESTA-L] rigid | molecule command Nick Papior
2019/01/23 [SIESTA-L] rigid | molecule command Mina Sedighi
2019/01/20 [SIESTA-L] EXTRACTION OF PDOS James Sifuna
2019/01/17 Re: [SIESTA-L] Extracting PDOS using SISL command (sdata) Nick Papior
2019/01/16 [SIESTA-L] Extracting PDOS using SISL command (sdata) Esmaeil Farajpour Bonab
2019/01/12 [SIESTA-L] BiBO3 bandstructure calculation Максим Арсентьев
2019/01/03 Re: [SIESTA-L] problem with "--map-by" Mahmoud Payami Shabestari
2019/01/02 Re: [SIESTA-L] problem with "--map-by" Nick Papior
2019/01/02 Re: [SIESTA-L] The electrodes are not situated in the same coordinates. Please correct. Nick Papior
2019/01/01 [SIESTA-L] problem with "--map-by" Mahmoud Payami Shabestari
2018/12/26 [SIESTA-L] The electrodes are not situated in the same coordinates. Please correct. 赵鸿远
2018/12/07 Re: [SIESTA-L] Calculating the charge density I. Camps
2018/12/06 [SIESTA-L] Calculating the charge density Suvardhan Jonnalagadda
2018/12/05 Re: [SIESTA-L] Total energy of my supercell was calculated to be lower than that of the optimized unit cell. RCP
2018/12/04 Re: [SIESTA-L] [***Posible SPAM***]<< convergence problems BN+Ni >> Salvador Barraza-Lopez
2018/12/04 [SIESTA-L] Total energy of my supercell was calculated to be lower than that of the optimized unit cell. 밀러
2018/12/03 Re: [SIESTA-L] [***Posible SPAM***]<< convergence problems BN+Ni >> I. Camps
2018/12/03 Re: [SIESTA-L] problem with Co-0001 surface sullah
2018/12/02 Re: [SIESTA-L] problem with Co-0001 surface Leonardo Fonseca
2018/12/01 Re: [SIESTA-L] problem with Co-0001 surface sullah
2018/11/30 [SIESTA-L] How to manage ghost states found by siesta? Mahmoud Payami
2018/11/30 Re: [SIESTA-L] << error compiling in Intel processors >> I. Camps
2018/11/30 Re: [SIESTA-L] [***Posible SPAM***]<< convergence problems BN+Ni >> Salvador Barraza-Lopez
2018/11/29 Re: [SIESTA-L] [***Posible SPAM***]<< convergence problems BN+Ni >> I. Camps
2018/11/29 Re: [SIESTA-L] << error compiling in Intel processors >> Nick Papior
2018/11/28 Re: [SIESTA-L] [***Posible SPAM***]<< convergence problems BN+Ni >> Leonardo Fonseca
2018/11/28 [SIESTA-L] << error compiling in Intel processors >> I. Camps
2018/11/25 [SIESTA-L] problem with Co-0001 surface sullah
2018/11/23 [SIESTA-L] Only get the serial version of Siesta trying to compile the parallel one (openmpi) Emilio J . Juárez Pérez
2018/11/21 Re: [SIESTA-L] MPI compilation of trunk version (Linux x86/64) Alberto Garcia
2018/11/20 Re: [SIESTA-L] error from Transiesta calculating I-V characterisitc maryam jamaati
2018/11/20 [SIESTA-L] MPI compilation of trunk version (Linux x86/64) Zhiping Xu
2018/11/19 Re: [SIESTA-L] error from Transiesta calculating I-V characterisitc Nick Papior
2018/11/18 [SIESTA-L] error from Transiesta calculating I-V characterisitc maryam jamaati
2018/11/14 Re: [SIESTA-L] problem transiesta convergence for non-zero bias voltages maryam jamaati
2018/11/14 Re: [SIESTA-L] problem transiesta convergence for non-zero bias voltages maryam jamaati
2018/11/14 Re: [SIESTA-L] problem transiesta convergence for non-zero bias voltages maryam jamaati
2018/11/10 Re: [SIESTA-L] problem transiesta convergence for non-zero bias voltages Leonardo Fonseca
2018/11/10 [SIESTA-L] problem transiesta convergence for non-zero bias voltages maryam jamaati
2018/11/10 Re: [SIESTA-L] problem transiesta convergence for non-zero bias voltages El-abed Haidar
2018/11/10 Re: [SIESTA-L] problem transiesta convergence for non-zero bias voltages Esmaeil Farajpour Bonab
2018/11/10 Re: [SIESTA-L] Help Compiling Siesta 4.1 b4 Nick Papior
2018/11/09 [SIESTA-L] Help Compiling Siesta 4.1 b4 Brandon Miller
2018/11/09 [SIESTA-L] problem transiesta convergence for non-zero bias voltages maryam jamaati
2018/11/08 [SIESTA-L] Total energy of my supercell was calculated to be lower than that of the optimized unit cell. 밀러
2018/11/08 [SIESTA-L] Beta-release of siesta-4.1 (b4) Nick Papior
2018/10/31 [SIESTA-L] rate constant (k) of a reaction Manjeet Bhatia
2018/10/31 Re: [SIESTA-L] Help with Indium Pseudopotentials. Mehdi Shamekhi
2018/10/30 Re: [SIESTA-L] Help with Indium Pseudopotentials. RCP
2018/10/23 [SIESTA-L] Convergence with number of basis functions Mike Klymenko
2018/10/21 [SIESTA-L] Atom Mehdi Shamekhi
2018/10/18 Re: [SIESTA-L] Quastion about DM.Tolerance and H.Tolerance ??????
2018/10/16 [SIESTA-L] How to calculate dI/dV in tbtrans or transiesta El-abed Haidar
2018/10/15 Re: [SIESTA-L] Quastion about DM.Tolerance and H.Tolerance Nick Papior
2018/10/09 Re: [SIESTA-L] DOS calculation with fermi shifted to zero Javier Junquera
2018/10/08 [SIESTA-L] Quastion about DM.Tolerance and H.Tolerance Patrick Lee
2018/10/08 Re: [SIESTA-L] DOS calculation with fermi shifted to zero Andrei Postnikov
2018/10/08 [SIESTA-L] V-I characteristics using LDA+U in Transiesta Sonu Kumar
2018/10/08 [SIESTA-L] DOS calculation with fermi shifted to zero Riya Rogers
2018/10/04 Re: [SIESTA-L] atom resolved phonon density of states Karolina Milowska
2018/10/04 Re: [SIESTA-L] File Not Converging Andrei Postnikov
2018/10/04 Re: [SIESTA-L] Concern about TSDE and DM file subhanpknu
2018/10/04 Re: [SIESTA-L] atom resolved phonon density of states Andrei Postnikov
2018/10/03 [SIESTA-L] atom resolved phonon density of states Karolina Milowska
2018/10/03 [SIESTA-L] Concern about TSDE and DM file El-abed Haidar
2018/10/03 [SIESTA-L] File Not Converging Harsh Shah
2018/10/02 [SIESTA-L] Opposite behavior in I-V characteristics Bibhas Manna
2018/09/29 Re: [SIESTA-L] parallel version issue of 4-1.-b3, m_orderbands.o: undefined reference to `indxg2p_' saravana prakash
2018/09/29 Re: [SIESTA-L] problem with Vibra and name.FC sullah
2018/09/28 Re: [SIESTA-L] problem with Vibra and name.FC RCP
2018/09/27 [SIESTA-L] problem with Vibra and name.FC sullah
2018/09/26 Re: [SIESTA-L] Spin polarized calculation Sunetra Das
2018/09/26 Re: [SIESTA-L] Concerning siesta 4.1b3 Nick Papior
2018/09/26 [SIESTA-L] Regarding Device.ORB_INDX details for Indium atom Appalakondaiah
2018/09/25 Re: [SIESTA-L] Spin polarized calculation Emilio Artacho
2018/09/25 Re: [SIESTA-L] Concerning siesta 4.1b3 El-abed Haidar
2018/09/24 [SIESTA-L] Spin polarized calculation Sunetra Das
2018/09/24 Re: [SIESTA-L] Problem in tin dioxide Semi-core calculation Mohammadali Eslamian