November 2016 Archives by author

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Starting: Tue Nov 1 13:50:37 CET 2016
Ending: Wed Nov 30 22:34:02 CET 2016
Messages: 235

• [Wien] lapwso_mpi error   Gavin Abo
• [Wien] Which Error (?) in W2Web   Gavin Abo
• [Wien] lapwso_mpi error   Gavin Abo
• [Wien] lapwso_mpi error   Gavin Abo
• [Wien] Hartree-Fock and the Hubbard Model   Gavin Abo
• [Wien] What does it mean the commment " Unmatched " during SCF cycle   Elias Assmann
• [Wien] Momentum matrix elements between certain bands along a path   Elias Assmann
• [Wien] regarding permission of Wien2k commands   Elias Assmann
• [Wien] runsp_c_lapw issue [unmatched] not solved even after looking on mailing list   Elias Assmann
• [Wien] How to include the localized d orbitals in the atomic spheres?   Elias Assmann
• [Wien] How to use mBJ method to determine the magnetic ground state   sikander Azam
• [Wien] How to use mBJ method to determine the magnetic ground state   sikander Azam
• [Wien] orbital moment-mBJ   Komal Bapna
• [Wien] questions about Wien2k   Dr. K. C. Bhamu
• [Wien] regarding exciton binding energies   Dr. K. C. Bhamu
• [Wien] regarding exciton binding energies and dielectric constant [updated]   Dr. K. C. Bhamu
• [Wien] regarding exciton binding energies and dielectric constant [updated]   Dr. K. C. Bhamu
• [Wien] regarding exciton binding energies and dielectric constant [updated]   Dr. K. C. Bhamu
• [Wien] Lastly (for size of sphere)   Dr. K. C. Bhamu
• [Wien] regarding dielectric constant   Dr. K. C. Bhamu
• [Wien] regarding permission of Wien2k commands   Dr. K. C. Bhamu
• [Wien] regarding unit of wave vectror   Dr. K. C. Bhamu
• [Wien] [not solved] regarding permission of Wien2k commands   Dr. K. C. Bhamu
• [Wien] [not solved] regarding permission of Wien2k commands   Dr. K. C. Bhamu
• [Wien] case.inop output issue   Dr. K. C. Bhamu
• [Wien] overestimated band gap by PBE   Dr. K. C. Bhamu
• [Wien] [second time query] overestimated band gap by PBE   Dr. K. C. Bhamu
• [Wien] regarding on-site screen parameter Ueff   Dr. K. C. Bhamu
• [Wien] [second time query] sorry for my last email regarding "overestimated band gap by PBE" it was already answered by Prof. Xavier   Dr. K. C. Bhamu
• [Wien] Just to inform Prof Peter   Dr. K. C. Bhamu
• [Wien] runsp_c_lapw issue [unmatched] not solved even after looking on mailing list   Dr. K. C. Bhamu
• [Wien] runsp_c_lapw issue [unmatched] >> It seems, it not harmful   Dr. K. C. Bhamu
• [Wien] case.inop output issue [solved] just to inform Dr. Pavel   Dr. K. C. Bhamu
• [Wien] it possible to apply first DFT+U and then mBJ+U?   Dr. K. C. Bhamu
• [Wien] Why I am getting total forces as partial forces in mBJ   Dr. K. C. Bhamu
• [Wien] Why I am getting total forces as partial forces in mBJ   Dr. K. C. Bhamu
• [Wien] [solved] Why I am getting total forces as partial forces in mBJ   Dr. K. C. Bhamu
• [Wien] Inaccurate Tetra integration   Peter Blaha
• [Wien] Momentum matrix elements between certain bands along a path   Peter Blaha
• [Wien] Momentum matrix elements between certain bands along a path   Peter Blaha
• [Wien] Query about SOC in WIEN2k   Peter Blaha
• [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases   Peter Blaha
• [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases   Peter Blaha
• [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases   Peter Blaha
• [Wien] Query about SOC in WIEN2k   Peter Blaha
• [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases   Peter Blaha
• [Wien] regarding exciton binding energies and dielectric constant [updated]   Peter Blaha
• [Wien] Problem with Xcrysden (FS)   Peter Blaha
• [Wien] vacancy   Peter Blaha
• [Wien] regarding exciton binding energies and dielectric constant [updated]   Peter Blaha
• [Wien] regarding exciton binding energies and dielectric constant [updated]   Peter Blaha
• [Wien] lapwso_mpi error   Peter Blaha
• [Wien] lapwso_mpi error   Peter Blaha
• [Wien] vacancy   Peter Blaha
• [Wien] question about tetra's choice of Emax   Peter Blaha
• [Wien] question about tetra's choice of Emax   Peter Blaha
• [Wien] question about tetra's choice of Emax   Peter Blaha
• [Wien] lapwso_mpi error   Peter Blaha
• [Wien] IDKP value in main.f   Peter Blaha
• [Wien] x space -c   Peter Blaha
• [Wien] overestimated band gap by PBE   Peter Blaha
• [Wien] [second time query] overestimated band gap by PBE   Peter Blaha
• [Wien] Discrepancy in the simulation of the paramagnetic state   Peter Blaha
• [Wien] Concerns on the obtained values of momentum matrix elements   Peter Blaha
• [Wien] Concerns on the obtained values of momentum matrix elements   Peter Blaha
• [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry   Peter Blaha
• [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry   Peter Blaha
• [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry   Peter Blaha
• [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry   Peter Blaha
• [Wien] 2D optimization   Víctor Luaña Cabal
• [Wien] regarding permission of Wien2k commands   Víctor Luaña Cabal
• [Wien] [not solved] regarding permission of Wien2k commands   Víctor Luaña Cabal
• [Wien] x space -c   Rajneesh Chaurasiya
• [Wien] Query about SOC in WIEN2k   Rajiv Chouhan
• [Wien] Query about SOC in WIEN2k   Rajiv Chouhan
• [Wien] Parallel execution in clusters   Rajiv Chouhan
• [Wien] How to include the localized d orbitals in the atomic spheres?   Stefaan Cottenier
• [Wien] Why I am getting total forces as partial forces in mBJ   Stefaan Cottenier
• [Wien] Why I am getting total forces as partial forces in mBJ   Stefaan Cottenier
• [Wien] Lastly (for size of sphere)   Lyudmila Dobysheva
• [Wien] Minimization before Volume Optimization ?   Lyudmila Dobysheva
• [Wien] regarding permission of Wien2k commands   Lyudmila Dobysheva
• [Wien] [not solved] regarding permission of Wien2k commands   Lyudmila Dobysheva
• [Wien] question about tetra's choice of Emax   Lyudmila Dobysheva
• [Wien] Discrepancy in the simulation of the paramagnetic state   E.A.Moore
• [Wien] Discrepancy in the simulation of the paramagnetic state   E.A.Moore
• [Wien] Poisson and clmsum   Georg Eickerling
• [Wien] Reg: Limit of maximum number of K points to plot Fermi surfaces for different structures   Fecher, Gerhard
• [Wien] Minimization before Volume Optimization ?   Fecher, Gerhard
• [Wien] Minimization before Volume Optimization ?   Fecher, Gerhard
• [Wien] Which Error (?) in W2Web   Fecher, Gerhard
• [Wien] Which Error (?) in W2Web   Fecher, Gerhard
• [Wien] About mailing list   Fecher, Gerhard
• [Wien] Discrepancy in the simulation of the paramagnetic state   Fecher, Gerhard
• [Wien] Discrepancy in the simulation of the paramagnetic state   Fecher, Gerhard
• [Wien] How to include the localized d orbitals in the atomic spheres?   Fecher, Gerhard
• [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry   Fecher, Gerhard
• [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry   Fecher, Gerhard
• [Wien] problem while plotting Electron density of othorhombic structure   Nacir GUECHI
• [Wien] vec2old_lapw   Nacir GUECHI
• [Wien] About mailing list   Nacir GUECHI
• [Wien] vec2old_lapw   Nacir GUECHI
• [Wien] degeneracy problem in dipole matrix elements   Little Grass
• [Wien] questions about Wien2k   Brik Hamida
• [Wien] lapwso_mpi error   Md. Fhokrul Islam
• [Wien] lapwso_mpi error   Md. Fhokrul Islam
• [Wien] lapwso_mpi error   Md. Fhokrul Islam
• [Wien] lapwso_mpi error   Md. Fhokrul Islam
• [Wien] lapwso_mpi error   Md. Fhokrul Islam
• [Wien] lapwso_mpi error   Md. Fhokrul Islam
• [Wien] lapwso_mpi error   Md. Fhokrul Islam
• [Wien] lapwso_mpi error   Md. Fhokrul Islam
• [Wien] lapwso_mpi error   Md. Fhokrul Islam
• [Wien] problem while plotting Electron density of othorhombic structure   Tomas Kana
• [Wien] problem while plotting Electron density of othorhombic structure   Tomas Kana
• [Wien] Problem with k-vectors in "filename. spaghetti_ene"   Hosein Khani
• [Wien] Momentum matrix elements between certain bands along a path   Yong Woo Kim
• [Wien] Momentum matrix elements between certain bands along a path   Yong Woo Kim
• [Wien] Concerns on the obtained values of momentum matrix elements   Yong Woo Kim
• [Wien] Concerns on the obtained values of momentum matrix elements   Yong Woo Kim
• [Wien] [not solved] regarding permission of Wien2k commands   Martin Kroeker
• [Wien] vec2old_lapw   Martin Kroeker
• [Wien] Inaccurate Tetra integration   Laurence Marks
• [Wien] Inaccurate Tetra integration   Laurence Marks
• [Wien] No convergence during Volume Optimization   Laurence Marks
• [Wien] Poisson and clmsum   Laurence Marks
• [Wien] Poisson and clmsum   Laurence Marks
• [Wien] Poisson and clmsum   Laurence Marks
• [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods   Laurence Marks
• [Wien] How to include the localized d orbitals in the atomic spheres?   Laurence Marks
• [Wien] regarding exciton binding energies and dielectric constant [updated]   John McLeod
• [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry   Mikhail Nestoklon
• [Wien] Problem with Xcrysden (FS)   Niedermayr, Arthur
• [Wien] IDKP value in main.f   Niedermayr, Arthur
• [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry   Niedermayr, Arthur
• [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry   Niedermayr, Arthur
• [Wien] run_lapw -hf (complex case)   Luis Ogando
• [Wien] run_lapw -hf (complex case)   Luis Ogando
• [Wien] run_lapw -hf (complex case)   Luis Ogando
• [Wien] Hartree-Fock and the Hubbard Model   Luis Ogando
• [Wien] Hartree-Fock and the Hubbard Model   Luis Ogando
• [Wien] Hartree-Fock and the Hubbard Model   Luis Ogando
• [Wien] questions about Wien2k   Pavel Ondračka
• [Wien] regarding dielectric constant   Pavel Ondračka
• [Wien] case.inop output issue   Pavel Ondračka
• [Wien] What's the correct procedure for mBJ calculation   Maciej Polak
• [Wien] What's the correct procedure for mBJ calculation   Maciej Polak
• [Wien] problem while plotting Electron density of othorhombic structure   GM RAI
• [Wien] problem while plotting Electron density of othorhombic structure   GM RAI
• [Wien] What does it mean the commment " Unmatched " during SCF cycle   Abderrahmane Reggad
• [Wien] What does it mean the commment " Unmatched " during SCF cycle   Abderrahmane Reggad
• [Wien] What does it mean the commment " Unmatched " during SCF cycle   Abderrahmane Reggad
• [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases   Abderrahmane Reggad
• [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases   Abderrahmane Reggad
• [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases   Abderrahmane Reggad
• [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases   Abderrahmane Reggad
• [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases   Abderrahmane Reggad
• [Wien] Minimization before Volume Optimization ?   Abderrahmane Reggad
• [Wien] How to use mBJ method to determine the magnetic ground state   Abderrahmane Reggad
• [Wien] How to use mBJ method to determine the magnetic ground state   Abderrahmane Reggad
• [Wien] Minimization before Volume Optimization ?   Abderrahmane Reggad
• [Wien] Minimization before Volume Optimization ?   Abderrahmane Reggad
• [Wien] Minimization before Volume Optimization ?   Abderrahmane Reggad
• [Wien] Minimization before Volume Optimization ?   Abderrahmane Reggad
• [Wien] Minimization before Volume Optimization ?   Abderrahmane Reggad
• [Wien] No convergence during Volume Optimization   Abderrahmane Reggad
• [Wien] No convergence during Volume Optimization   Abderrahmane Reggad
• [Wien] What's the correct procedure for mBJ calculation   Abderrahmane Reggad
• [Wien] What's the correct procedure for mBJ calculation   Abderrahmane Reggad
• [Wien] What's the correct procedure for mBJ calculation   Abderrahmane Reggad
• [Wien] No convergence during Volume Optimization   Abderrahmane Reggad
• [Wien] No convergence during Volume Optimization   Abderrahmane Reggad
• [Wien] What's the correct procedure for mBJ calculation   Abderrahmane Reggad
• [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods   Abderrahmane Reggad
• [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods   Abderrahmane Reggad
• [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods   Abderrahmane Reggad
• [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods   Abderrahmane Reggad
• [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods   Abderrahmane Reggad
• [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods   Abderrahmane Reggad
• [Wien] Discrepancy in the simulation of the paramagnetic state   Abderrahmane Reggad
• [Wien] Discrepancy in the simulation of the paramagnetic state   Abderrahmane Reggad
• [Wien] Discrepancy in the simulation of the paramagnetic state   Abderrahmane Reggad
• [Wien] How to include the localized d orbitals in the atomic spheres?   Abderrahmane Reggad
• [Wien] How to include the localized d orbitals in the atomic spheres?   Abderrahmane Reggad
• [Wien] How to include the localized d orbitals in the atomic spheres?   Abderrahmane Reggad
• [Wien] How to include the localized d orbitals in the atomic spheres?   Abderrahmane Reggad
• [Wien] How to include the localized d orbitals in the atomic spheres?   Abderrahmane Reggad
• [Wien] How to include the localized d orbitals in the atomic spheres?   Abderrahmane Reggad
• [Wien] How to include the localized d orbitals in the atomic spheres?   Abderrahmane Reggad
• [Wien] What does it mean the commment " Unmatched " during SCF cycle   Xavier Rocquefelte
• [Wien] Query about SOC in WIEN2k   Xavier Rocquefelte
• [Wien] charge density   Xavier Rocquefelte
• [Wien] degeneracy problem in dipole matrix elements   Xavier Rocquefelte
• [Wien] overestimated band gap by PBE   Xavier Rocquefelte
• [Wien] Discrepancy in the simulation of the paramagnetic state   Xavier Rocquefelte
• [Wien] it possible to apply first DFT+U and then mBJ+U?   Xavier Rocquefelte
• [Wien] Poisson and clmsum   John Rundgren
• [Wien] Poisson and clmsum   John Rundgren
• [Wien] thin film structure   Sahra Sahraii
• [Wien] Hartree-Fock and the Hubbard Model   Karel Vyborny
• [Wien] vacancy   Viktor Zano
• [Wien] vacancy   Viktor Zano
• [Wien] Efield in case.in0   Guo-ping Zhang
• [Wien] Hartree-Fock and the Hubbard Model   delamora
• [Wien] Hartree-Fock and the Hubbard Model   delamora
• [Wien] About mailing list   amina flower
• [Wien] About mailing list   amina flower
• [Wien] SOC optimization   khalfaoui fraiha
• [Wien] [SUSPICIOUS MESSAGE] Re: Query about SOC in WIEN2k   novakp at fzu.cz
• [Wien] charge density   boudiaf khadidja
• [Wien] 2D optimization   boudiaf khadidja
• [Wien] Elastic constants of a surface(2D material)   Amir lot
• [Wien] Is there an effect of SO on the ground state   pieper
• [Wien] Minimization before Volume Optimization ?   pieper
• [Wien] No convergence during Volume Optimization   pieper
• [Wien] No convergence during Volume Optimization   pieper
• [Wien] question about tetra's choice of Emax   pieper
• [Wien] question about tetra's choice of Emax   pieper
• [Wien] question about tetra's choice of Emax   pieper
• [Wien] question about tetra's choice of Emax   pieper
• [Wien] orbital moment-mBJ   pieper
• [Wien] question about tetra's choice of Emax   pieper
• [Wien] Discrepancy in the simulation of the paramagnetic state   pieper
• [Wien] How to include the localized d orbitals in the atomic spheres?   pieper
• [Wien] Discrepancy in the simulation of the paramagnetic state   pieper
• [Wien] How to include the localized d orbitals in the atomic spheres?   pieper
• [Wien] How to include the localized d orbitals in the atomic spheres?   pieper
• [Wien] Reg: Limit of maximum number of K points to plot Fermi surfaces for different structures   Peram sreenivasa reddy
• [Wien] run_lapw -hf (complex case)   tran at theochem.tuwien.ac.at
• [Wien] run_lapw -hf (complex case)   tran at theochem.tuwien.ac.at
• [Wien] Hartree-Fock and the Hubbard Model   tran at theochem.tuwien.ac.at
• [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods   tran at theochem.tuwien.ac.at
• [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods   tran at theochem.tuwien.ac.at
• [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods   tran at theochem.tuwien.ac.at
• [Wien] Poisson and clmsum   tran at theochem.tuwien.ac.at

Last message date: Wed Nov 30 22:34:02 CET 2016
Archived on: Wed Nov 30 22:34:03 CET 2016

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