November 2016 Archives by date
Starting: Tue Nov 1 13:50:37 CET 2016
Ending: Wed Nov 30 22:34:02 CET 2016
Messages: 235
- [Wien] Inaccurate Tetra integration
Laurence Marks
- [Wien] Inaccurate Tetra integration
Peter Blaha
- [Wien] Inaccurate Tetra integration
Laurence Marks
- [Wien] Is there an effect of SO on the ground state
pieper
- [Wien] Momentum matrix elements between certain bands along a path
Yong Woo Kim
- [Wien] Momentum matrix elements between certain bands along a path
Peter Blaha
- [Wien] What does it mean the commment " Unmatched " during SCF cycle
Abderrahmane Reggad
- [Wien] What does it mean the commment " Unmatched " during SCF cycle
Elias Assmann
- [Wien] What does it mean the commment " Unmatched " during SCF cycle
Abderrahmane Reggad
- [Wien] What does it mean the commment " Unmatched " during SCF cycle
Xavier Rocquefelte
- [Wien] What does it mean the commment " Unmatched " during SCF cycle
Abderrahmane Reggad
- [Wien] Momentum matrix elements between certain bands along a path
Yong Woo Kim
- [Wien] Momentum matrix elements between certain bands along a path
Peter Blaha
- [Wien] Momentum matrix elements between certain bands along a path
Elias Assmann
- [Wien] Query about SOC in WIEN2k
Rajiv Chouhan
- [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases
Abderrahmane Reggad
- [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] Query about SOC in WIEN2k
Xavier Rocquefelte
- [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
Peter Blaha
- [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
Peter Blaha
- [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases
Abderrahmane Reggad
- [Wien] Query about SOC in WIEN2k
Rajiv Chouhan
- [Wien] Query about SOC in WIEN2k
Peter Blaha
- [Wien] [SUSPICIOUS MESSAGE] Re: Query about SOC in WIEN2k
novakp at fzu.cz
- [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases
Peter Blaha
- [Wien] problem while plotting Electron density of othorhombic structure
GM RAI
- [Wien] problem while plotting Electron density of othorhombic structure
Nacir GUECHI
- [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases
Abderrahmane Reggad
- [Wien] run_lapw -hf (complex case)
Luis Ogando
- [Wien] run_lapw -hf (complex case)
tran at theochem.tuwien.ac.at
- [Wien] run_lapw -hf (complex case)
Luis Ogando
- [Wien] run_lapw -hf (complex case)
tran at theochem.tuwien.ac.at
- [Wien] problem while plotting Electron density of othorhombic structure
Tomas Kana
- [Wien] run_lapw -hf (complex case)
Luis Ogando
- [Wien] problem while plotting Electron density of othorhombic structure
GM RAI
- [Wien] questions about Wien2k
Brik Hamida
- [Wien] questions about Wien2k
Dr. K. C. Bhamu
- [Wien] vacancy
Viktor Zano
- [Wien] Minimization before Volume Optimization ?
Abderrahmane Reggad
- [Wien] questions about Wien2k
Pavel Ondračka
- [Wien] How to use mBJ method to determine the magnetic ground state
Abderrahmane Reggad
- [Wien] Problem with Xcrysden (FS)
Niedermayr, Arthur
- [Wien] How to use mBJ method to determine the magnetic ground state
sikander Azam
- [Wien] regarding exciton binding energies
Dr. K. C. Bhamu
- [Wien] How to use mBJ method to determine the magnetic ground state
Abderrahmane Reggad
- [Wien] problem while plotting Electron density of othorhombic structure
Tomas Kana
- [Wien] How to use mBJ method to determine the magnetic ground state
sikander Azam
- [Wien] regarding exciton binding energies and dielectric constant [updated]
Dr. K. C. Bhamu
- [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]
John McLeod
- [Wien] Reg: Limit of maximum number of K points to plot Fermi surfaces for different structures
Peram sreenivasa reddy
- [Wien] regarding exciton binding energies and dielectric constant [updated]
Peter Blaha
- [Wien] Reg: Limit of maximum number of K points to plot Fermi surfaces for different structures
Fecher, Gerhard
- [Wien] regarding exciton binding energies and dielectric constant [updated]
Dr. K. C. Bhamu
- [Wien] regarding exciton binding energies and dielectric constant [updated]
Peter Blaha
- [Wien] regarding exciton binding energies and dielectric constant [updated]
Dr. K. C. Bhamu
- [Wien] Lastly (for size of sphere)
Dr. K. C. Bhamu
- [Wien] Minimization before Volume Optimization ?
Abderrahmane Reggad
- [Wien] Minimization before Volume Optimization ?
Fecher, Gerhard
- [Wien] Minimization before Volume Optimization ?
Abderrahmane Reggad
- [Wien] lapwso_mpi error
Md. Fhokrul Islam
- [Wien] Minimization before Volume Optimization ?
Fecher, Gerhard
- [Wien] lapwso_mpi error
Peter Blaha
- [Wien] Lastly (for size of sphere)
Lyudmila Dobysheva
- [Wien] Minimization before Volume Optimization ?
Lyudmila Dobysheva
- [Wien] lapwso_mpi error
Md. Fhokrul Islam
- [Wien] Minimization before Volume Optimization ?
Abderrahmane Reggad
- [Wien] Minimization before Volume Optimization ?
Abderrahmane Reggad
- [Wien] Minimization before Volume Optimization ?
pieper
- [Wien] Minimization before Volume Optimization ?
Abderrahmane Reggad
- [Wien] lapwso_mpi error
Md. Fhokrul Islam
- [Wien] lapwso_mpi error
Peter Blaha
- [Wien] No convergence during Volume Optimization
Abderrahmane Reggad
- [Wien] No convergence during Volume Optimization
pieper
- [Wien] lapwso_mpi error
Md. Fhokrul Islam
- [Wien] lapwso_mpi error
Gavin Abo
- [Wien] lapwso_mpi error
Md. Fhokrul Islam
- [Wien] vacancy
Viktor Zano
- [Wien] charge density
boudiaf khadidja
- [Wien] Which Error (?) in W2Web
Fecher, Gerhard
- [Wien] charge density
Xavier Rocquefelte
- [Wien] degeneracy problem in dipole matrix elements
Little Grass
- [Wien] Which Error (?) in W2Web
Gavin Abo
- [Wien] degeneracy problem in dipole matrix elements
Xavier Rocquefelte
- [Wien] No convergence during Volume Optimization
Abderrahmane Reggad
- [Wien] vacancy
Peter Blaha
- [Wien] What's the correct procedure for mBJ calculation
Abderrahmane Reggad
- [Wien] What's the correct procedure for mBJ calculation
Maciej Polak
- [Wien] What's the correct procedure for mBJ calculation
Abderrahmane Reggad
- [Wien] lapwso_mpi error
Gavin Abo
- [Wien] What's the correct procedure for mBJ calculation
Maciej Polak
- [Wien] Which Error (?) in W2Web
Fecher, Gerhard
- [Wien] SOC optimization
khalfaoui fraiha
- [Wien] No convergence during Volume Optimization
pieper
- [Wien] lapwso_mpi error
Md. Fhokrul Islam
- [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
Laurence Marks
- [Wien] No convergence during Volume Optimization
Abderrahmane Reggad
- [Wien] regarding dielectric constant
Dr. K. C. Bhamu
- [Wien] question about tetra's choice of Emax
pieper
- [Wien] question about tetra's choice of Emax
Peter Blaha
- [Wien] regarding dielectric constant
Pavel Ondračka
- [Wien] question about tetra's choice of Emax
pieper
- [Wien] What's the correct procedure for mBJ calculation
Abderrahmane Reggad
- [Wien] lapwso_mpi error
Md. Fhokrul Islam
- [Wien] 2D optimization
boudiaf khadidja
- [Wien] question about tetra's choice of Emax
Peter Blaha
- [Wien] 2D optimization
Víctor Luaña Cabal
- [Wien] IDKP value in main.f
Niedermayr, Arthur
- [Wien] Hartree-Fock and the Hubbard Model
delamora
- [Wien] question about tetra's choice of Emax
pieper
- [Wien] question about tetra's choice of Emax
Peter Blaha
- [Wien] regarding permission of Wien2k commands
Dr. K. C. Bhamu
- [Wien] lapwso_mpi error
Peter Blaha
- [Wien] IDKP value in main.f
Peter Blaha
- [Wien] regarding permission of Wien2k commands
Lyudmila Dobysheva
- [Wien] regarding unit of wave vectror
Dr. K. C. Bhamu
- [Wien] lapwso_mpi error
Md. Fhokrul Islam
- [Wien] x space -c
Rajneesh Chaurasiya
- [Wien] orbital moment-mBJ
Komal Bapna
- [Wien] question about tetra's choice of Emax
pieper
- [Wien] lapwso_mpi error
Gavin Abo
- [Wien] x space -c
Peter Blaha
- [Wien] regarding permission of Wien2k commands
Víctor Luaña Cabal
- [Wien] orbital moment-mBJ
pieper
- [Wien] [not solved] regarding permission of Wien2k commands
Dr. K. C. Bhamu
- [Wien] [not solved] regarding permission of Wien2k commands
Víctor Luaña Cabal
- [Wien] lapwso_mpi error
Md. Fhokrul Islam
- [Wien] [not solved] regarding permission of Wien2k commands
Dr. K. C. Bhamu
- [Wien] [not solved] regarding permission of Wien2k commands
Lyudmila Dobysheva
- [Wien] regarding permission of Wien2k commands
Elias Assmann
- [Wien] vec2old_lapw
Nacir GUECHI
- [Wien] About mailing list
amina flower
- [Wien] About mailing list
amina flower
- [Wien] About mailing list
Nacir GUECHI
- [Wien] About mailing list
Fecher, Gerhard
- [Wien] [not solved] regarding permission of Wien2k commands
Martin Kroeker
- [Wien] vec2old_lapw
Martin Kroeker
- [Wien] Problem with k-vectors in "filename. spaghetti_ene"
Hosein Khani
- [Wien] Hartree-Fock and the Hubbard Model
Karel Vyborny
- [Wien] Hartree-Fock and the Hubbard Model
tran at theochem.tuwien.ac.at
- [Wien] case.inop output issue
Dr. K. C. Bhamu
- [Wien] vec2old_lapw
Nacir GUECHI
- [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
tran at theochem.tuwien.ac.at
- [Wien] question about tetra's choice of Emax
Lyudmila Dobysheva
- [Wien] question about tetra's choice of Emax
pieper
- [Wien] case.inop output issue
Pavel Ondračka
- [Wien] overestimated band gap by PBE
Dr. K. C. Bhamu
- [Wien] overestimated band gap by PBE
Xavier Rocquefelte
- [Wien] overestimated band gap by PBE
Peter Blaha
- [Wien] Poisson and clmsum
John Rundgren
- [Wien] Efield in case.in0
Guo-ping Zhang
- [Wien] Poisson and clmsum
Laurence Marks
- [Wien] Hartree-Fock and the Hubbard Model
Luis Ogando
- [Wien] Hartree-Fock and the Hubbard Model
delamora
- [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods
Abderrahmane Reggad
- [Wien] Hartree-Fock and the Hubbard Model
Luis Ogando
- [Wien] Hartree-Fock and the Hubbard Model
Gavin Abo
- [Wien] Hartree-Fock and the Hubbard Model
Luis Ogando
- [Wien] thin film structure
Sahra Sahraii
- [Wien] Poisson and clmsum
Laurence Marks
- [Wien] Poisson and clmsum
Georg Eickerling
- [Wien] Poisson and clmsum
Laurence Marks
- [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
tran at theochem.tuwien.ac.at
- [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
Laurence Marks
- [Wien] [second time query] overestimated band gap by PBE
Dr. K. C. Bhamu
- [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
tran at theochem.tuwien.ac.at
- [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods
Abderrahmane Reggad
- [Wien] regarding on-site screen parameter Ueff
Dr. K. C. Bhamu
- [Wien] [second time query] overestimated band gap by PBE
Peter Blaha
- [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] Poisson and clmsum
John Rundgren
- [Wien] Poisson and clmsum
tran at theochem.tuwien.ac.at
- [Wien] runsp_c_lapw issue [unmatched] not solved even after looking on mailing list
Dr. K. C. Bhamu
- [Wien] runsp_c_lapw issue [unmatched] not solved even after looking on mailing list
Elias Assmann
- [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] Elastic constants of a surface(2D material)
Amir lot
- [Wien] Discrepancy in the simulation of the paramagnetic state
Abderrahmane Reggad
- [Wien] Discrepancy in the simulation of the paramagnetic state
Peter Blaha
- [Wien] Discrepancy in the simulation of the paramagnetic state
Abderrahmane Reggad
- [Wien] Discrepancy in the simulation of the paramagnetic state
pieper
- [Wien] Discrepancy in the simulation of the paramagnetic state
E.A.Moore
- [Wien] Discrepancy in the simulation of the paramagnetic state
Fecher, Gerhard
- [Wien] Discrepancy in the simulation of the paramagnetic state
Xavier Rocquefelte
- [Wien] Discrepancy in the simulation of the paramagnetic state
Abderrahmane Reggad
- [Wien] it possible to apply first DFT+U and then mBJ+U?
Dr. K. C. Bhamu
- [Wien] it possible to apply first DFT+U and then mBJ+U?
Xavier Rocquefelte
- [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?
Laurence Marks
- [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] Discrepancy in the simulation of the paramagnetic state
E.A.Moore
- [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?
Stefaan Cottenier
- [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?
pieper
- [Wien] Discrepancy in the simulation of the paramagnetic state
pieper
- [Wien] How to include the localized d orbitals in the atomic spheres?
Elias Assmann
- [Wien] Concerns on the obtained values of momentum matrix elements
Yong Woo Kim
- [Wien] Concerns on the obtained values of momentum matrix elements
Peter Blaha
- [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
Stefaan Cottenier
- [Wien] Why I am getting total forces as partial forces in mBJ
Dr. K. C. Bhamu
- [Wien] How to include the localized d orbitals in the atomic spheres?
Abderrahmane Reggad
- [Wien] Why I am getting total forces as partial forces in mBJ
Stefaan Cottenier
- [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry
Niedermayr, Arthur
- [Wien] [solved] Why I am getting total forces as partial forces in mBJ
Dr. K. C. Bhamu
- [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry
Fecher, Gerhard
- [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry
Mikhail Nestoklon
- [Wien] How to include the localized d orbitals in the atomic spheres?
pieper
- [Wien] Concerns on the obtained values of momentum matrix elements
Yong Woo Kim
- [Wien] Concerns on the obtained values of momentum matrix elements
Peter Blaha
- [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] initso and symmetso (NO inversion symmetry)/ too high symmetry
Peter Blaha
- [Wien] Parallel execution in clusters
Rajiv Chouhan
- [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry
Peter Blaha
- [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?
Abderrahmane Reggad
- [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry
Fecher, Gerhard
- [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry
Niedermayr, Arthur
- [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry
Peter Blaha
- [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry
Peter Blaha
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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