wien  

Messages by Thread

• • Re: [Wien] WIEN2k fails to run: "TiC.clmsum no such file" Peter Blaha
  • Re: [Wien] WIEN2k fails to run: "TiC.clmsum no such file" Karel Vyborny
• [Wien] .clmsum file question Douglas Barlow via Wien
  • Re: [Wien] .clmsum file question Peter Blaha
• [Wien] Empty orbital band character in case.qtl ANDRES GOMEZ BASTIDAS
  • Re: [Wien] Empty orbital band character in case.qtl Peter Blaha
• [Wien] Intels Oneapi 2024: Compiler bug ? Peter Blaha
  • Re: [Wien] Intels Oneapi 2024: Compiler bug ? Jan Doumont
  • Re: [Wien] Intels Oneapi 2024: Compiler bug ? Jan Doumont
  • Re: [Wien] Intels Oneapi 2024: Compiler bug ? Laurence Marks
  • Re: [Wien] Intels Oneapi 2024: Compiler bug ? Michael Fechtelkord via Wien
  • Re: [Wien] Intels Oneapi 2024: Compiler bug ? Laurence Marks
  • Re: [Wien] Intels Oneapi 2024: Compiler bug ? Peter Blaha
• [Wien] NMR Chemical Shift NMR-LOs - here: possibilty to focus on more then one atom Michael Fechtelkord via Wien
  • Re: [Wien] NMR Chemical Shift NMR-LOs - here: possibilty to focus on more then one atom Peter Blaha
  • [Wien] Atomic muffin tin potential output pluto via Wien
  • Re: [Wien] Atomic muffin tin potential output Peter Blaha
  • Re: [Wien] Atomic muffin tin potential output Fecher, Gerhard
  • Re: [Wien] NMR Chemical Shift NMR-LOs - here: possibilty to focus on more then one atom Michael Fechtelkord via Wien
• [Wien] Slurm with omp/mpi Laurence Marks
• [Wien] lapw1.def failed shamik chakrabarti
  • Re: [Wien] lapw1.def failed Lyudmila Dobysheva via Wien
  • Re: [Wien] lapw1.def failed Fecher, Gerhard
  • Re: [Wien] lapw1.def failed shamik chakrabarti
  • Re: [Wien] lapw1.def failed Gavin Abo
• [Wien] Slurm + Intel impi Laurence Marks
• [Wien] effective mass calculation using mstar Burhan Ahmed
  • Re: [Wien] effective mass calculation using mstar Rubel, Oleg
  • Re: [Wien] effective mass calculation using mstar Rubel, Oleg
  • Re: [Wien] effective mass calculation using mstar Burhan Ahmed
  • Re: [Wien] effective mass calculation using mstar Rubel, Oleg
  • Re: [Wien] effective mass calculation using mstar Burhan Ahmed
• [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co Peter Blaha
  • Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co Samolyuk, German D. via Wien
• [Wien] Volume optimization of Sulfur shamik chakrabarti
  • Re: [Wien] Volume optimization of Sulfur pboulet
  • Re: [Wien] Volume optimization of Sulfur shamik chakrabarti
• [Wien] YCo5 magnetic anisotropy calculations with GGA+U on Co Samolyuk, German D. via Wien
  • Re: [Wien] YCo5 magnetic anisotropy calculations with GGA+U on Co Peter Blaha
  • Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co Samolyuk, German D. via Wien
  • Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co Peter Blaha
  • Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co Samolyuk, German D. via Wien
  • Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co Peter Blaha
  • Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co Samolyuk, German D. via Wien
• [Wien] Ifort compiler error for wplot for newest one api Version 2024.0 Michael Fechtelkord via Wien
• [Wien] Cholesky error in slab structure Natalia Andreeva
  • Re: [Wien] Cholesky error in slab structure Peter Blaha
• [Wien] lapwso segfault Mikhail Nestoklon via Wien
  • Re: [Wien] lapwso segfault Peter Blaha
• [Wien] Berrypi Error shahrbano rahimi
  • Re: [Wien] Berrypi Error Rubel, Oleg
  • Re: [Wien] Berrypi Error Rubel, Oleg
• Re: [Wien] WIENncm installation error Peter Blaha
  • Re: [Wien] WIENncm installation error Safikul Islam
  • Re: [Wien] WIENncm installation error Peter Blaha
  • Re: [Wien] WIENncm installation error Safikul Islam
  • Re: [Wien] WIENncm installation error Peter Blaha
  • Re: [Wien] WIENncm installation error Safikul Islam
  • Re: [Wien] WIENncm installation error Safikul Islam
  • Re: [Wien] WIENncm installation error Gavin Abo
  • Re: [Wien] WIENncm installation error Safikul Islam
  • Re: [Wien] WIENncm installation error Gavin Abo
  • Re: [Wien] WIENncm installation error Safikul Islam
  • Re: [Wien] WIENncm invalid pointer error Gavin Abo
  • Re: [Wien] WIENncm installation error Safikul Islam
  • Re: [Wien] WIENncm installation error Gavin Abo
  • Re: [Wien] WIENncm installation error Safikul Islam
  • Re: [Wien] WIENncm installation error Peter Blaha
  • Re: [Wien] WIENncm installation error Fecher, Gerhard
  • Re: [Wien] WIENncm installation error Safikul Islam
  • Re: [Wien] WIENncm installation error Peter Blaha
• [Wien] Problem in All compilation Shahid Mahmood Chaudhry via Wien
  • Re: [Wien] Problem in All compilation Gavin Abo
  • Re: [Wien] Problem in All compilation Shahid Mahmood Chaudhry via Wien
  • Re: [Wien] Problem in All compilation Peter Blaha
• [Wien] Using WIEN2K with spack Sidney Pendelberry via Wien
• [Wien] Error in bandstructure using x spaghetti 夏宇阳
  • Re: [Wien] Error in bandstructure using x spaghetti Peter Blaha
• [Wien] Parallel LAPW1 job suspended without any error message heungsikim
  • Re: [Wien] Parallel LAPW1 job suspended without any error message Peter Blaha
• [Wien] wien2k workshop Peter Blaha
  • [Wien] wien2k workshop Peter Blaha
  • Re: [Wien] wien2k workshop Israel Omar Perez Lopez
  • [Wien] wien2k workshop Peter Blaha
  • Re: [Wien] wien2k workshop Chukwuemeka Okoye
• [Wien] semicore band ranges too large error: for MoSi2N4 hajar.nejatipoor--- via Wien
  • Re: [Wien] semicore band ranges too large error: for MoSi2N4 Peter Blaha
  • Re: [Wien] semicore band ranges too large error: for MoSi2N4 hajar.nejatipoor--- via Wien
  • Re: [Wien] semicore band ranges too large error: for MoSi2N4 Peter Blaha
  • Re: [Wien] semicore band ranges too large error: for MoSi2N4 hajar.nejatipoor--- via Wien
  • Re: [Wien] semicore band ranges too large error: for MoSi2N4 Peter Blaha
  • Re: [Wien] semicore band ranges too large error: for MoSi2N4 hajar.nejatipoor--- via Wien
  • Re: [Wien] semicore band ranges too large error: for MoSi2N4 Peter Blaha
  • Re: [Wien] semicore band ranges too large error: for MoSi2N4 Laurence Marks
  • Re: [Wien] semicore band ranges too large error: for MoSi2N4 Peter Blaha
  • Re: [Wien] semicore band ranges too large error: for MoSi2N4 hajar.nejatipoor--- via Wien
  • Re: [Wien] semicore band ranges too large error: for MoSi2N4 Peter Blaha
  • Re: [Wien] semicore band ranges too large error: for MoSi2N4 hajar.nejatipoor--- via Wien
  • Re: [Wien] semicore band ranges too large error: for MoSi2N4 Gavin Abo
• [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2) Michael Fechtelkord via Wien
  • Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2) Peter Blaha
  • [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2) Michael Fechtelkord via Wien
  • Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2) Peter Blaha
  • Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2) Michael Fechtelkord via Wien
  • Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2) Peter Blaha
  • Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2) Michael Fechtelkord via Wien
  • Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2) Michael Fechtelkord via Wien
  • Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2) Peter Blaha
• Re: [Wien] CuO crash Peter Blaha
• [Wien] Request to add my email to the WIEN2k mail list RAKESH DAS
• [Wien] WIEN2k-3233 Safae Benyoussef
  • Re: [Wien] WIEN2k-3233 Peter Blaha
  • [Wien] Re-converge with smaller Ecut pluto via Wien
  • Re: [Wien] Re-converge with smaller Ecut Peter Blaha
  • [Wien] Speed of cluster nodes pluto via Wien
  • Re: [Wien] Speed of cluster nodes Peter Blaha
  • Re: [Wien] Speed of cluster nodes pluto via Wien
  • Re: [Wien] Speed of cluster nodes Peter Blaha
  • Re: [Wien] WIEN2k-3233 Burhan Ahmed
  • [Wien] WIEN2k-3233 Safae Benyoussef
  • Re: [Wien] WIEN2k-3233 Safae Benyoussef
  • Re: [Wien] WIEN2k-3233 Lyudmila Dobysheva via Wien
  • Re: [Wien] WIEN2k-3233 Safae Benyoussef
  • Re: [Wien] WIEN2k-3233 Laurence Marks
  • Re: [Wien] WIEN2k-3233 Peter Blaha
  • Re: [Wien] WIEN2k-3233 Lyudmila Dobysheva via Wien
  • Re: [Wien] WIEN2k-3233 Safae Benyoussef
  • Re: [Wien] WIEN2k-3233 Peter Blaha
• [Wien] init_lapw -nodstart and mBJ Mikhail Nestoklon via Wien
  • Re: [Wien] init_lapw -nodstart and mBJ Peter Blaha
  • Re: [Wien] init_lapw -nodstart and mBJ Mikhail Nestoklon via Wien
• [Wien] Error in parallel calculation Victor Zenou
  • Re: [Wien] Error in parallel calculation Peter Blaha
  • Re: [Wien] Error in parallel calculation Victor Zenou
• [Wien] (no subject) Shalika R. Bhandari
  • [Wien] (no subject) shamik chakrabarti
  • [Wien] (no subject) RAKESH KUMAR
  • Re: [Wien] (no subject) Peter Blaha
  • [Wien] (no subject) nh hetache
  • [Wien] (no subject) Li, Zhiyuan
  • [Wien] (no subject) عبدالرزاق خيرالدين
  • Re: [Wien] ****** in case.klist_band from XCrySDen Rubel, Oleg
  • Re: [Wien] ****** in case.klist_band from XCrySDen عبدالرزاق خيرالدين
• [Wien] error in Fermi shamik chakrabarti
  • Re: [Wien] error in Fermi Lyudmila Dobysheva via Wien
  • Re: [Wien] error in Fermi shamik chakrabarti
• Re: [Wien] elastic morteza jamal via Wien
• [Wien] Hubbard calculation Murat Aycibin
  • Re: [Wien] Hubbard calculation Peter Blaha
  • Re: [Wien] Hubbard calculation Igor I Mazin
• [Wien] Fwd: Fw: Accommodation in Trieste, Italy - April 8 - 19, 2024 - ICTP, Kastler Lecture Hall Peter Blaha
  • Re: [Wien] Fwd: Fw: Accommodation in Trieste, Italy - April 8 - 19, 2024 - ICTP, Kastler Lecture Hall Pranjal Nandi
• [Wien] Columns in Help files Guoping Zhang
  • Re: [Wien] Columns in Help files Peter Blaha
• [Wien] NEC01 charge leakage too large + adding info Changhoon Lee via Wien
  • Re: [Wien] NEC01 charge leakage too large + adding info Peter Blaha
• [Wien] [ERROR: NEC01 charge leakage too large] Changhoon Lee via Wien
  • Re: [Wien] [ERROR: NEC01 charge leakage too large] Laurence Marks
• [Wien] more than 999 inequivalent atoms in case.struct Tomas Kana
  • Re: [Wien] more than 999 inequivalent atoms in case.struct Peter Blaha
  • Re: [Wien] more than 999 inequivalent atoms in case.struct Tomas Kana
• [Wien] Confusion regarding k points in GGA & subsequent HSE06 calculation shamik chakrabarti
  • Re: [Wien] Confusion regarding k points in GGA & subsequent HSE06 calculation shamik chakrabarti
• [Wien] band gap for structure with a defect Natalia Andreeva
  • Re: [Wien] band gap for structure with a defect Igor I Mazin
  • Re: [Wien] band gap for structure with a defect Natalia Andreeva
  • Re: [Wien] band gap for structure with a defect Peter Blaha
  • Re: [Wien] band gap for structure with a defect Natalia Andreeva
• [Wien] Terminal closes automatically and the job terminates. Pranjal Nandi
  • Re: [Wien] Terminal closes automatically and the job terminates. Hamza Bouafia
  • Re: [Wien] Terminal closes automatically and the job terminates. Peter Blaha
  • Re: [Wien] Terminal closes automatically and the job terminates. fabien . tran
• [Wien] x nn (init_lapw) Wien2k User
  • Re: [Wien] x nn (init_lapw) Peter Blaha
• [Wien] cif2struct Burhan Ahmed
  • Re: [Wien] cif2struct Laurence Marks
  • Re: [Wien] cif2struct Burhan Ahmed
  • Re: [Wien] cif2struct Laurence Marks
  • Re: [Wien] cif2struct Peter Blaha
  • Re: [Wien] cif2struct Igor I Mazin
  • Re: [Wien] cif2struct Burhan Ahmed
• [Wien] 27th WIEN2k workshop (first announcement) Peter Blaha
  • [Wien] 27th WIEN2k workshop (application is open) Peter Blaha
• [Wien] issues with FSM for noncentrosymmetric materials. Igor I Mazin
  • Re: [Wien] issues with FSM for noncentrosymmetric materials. Peter Blaha
  • Re: [Wien] issues with FSM for noncentrosymmetric materials. Igor I Mazin
• [Wien] Problem with libiomp5.so and error messages that disappear and do not stop the calculation Marco Polo Jimenez
  • Re: [Wien] Problem with libiomp5.so and error messages that disappear and do not stop the calculation Jan Doumont
  • Re: [Wien] Problem with libiomp5.so and error messages that disappear and do not stop the calculation Peter Blaha
  • Re: [Wien] Problem with libiomp5.so and error messages that disappear and do not stop the calculation Marco Polo Jimenez
• Re: [Wien] [WIEN2k BUG] lapw2_mpi crash with mbj, meta-GGAs (fix from mail-list hangs calculations) Peter Blaha
• [Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2? shamik chakrabarti
  • Re: [Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2? Laurence Marks
  • Re: [Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2? Peter Blaha
  • Re: [Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2? shamik chakrabarti
  • Re: [Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2? shamik chakrabarti
  • Re: [Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2? shamik chakrabarti
  • Re: [Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2? Peter Blaha
  • Re: [Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2? shamik chakrabarti
• [Wien] Error while running SCF Abhishek Bhattacharjee

• Earlier messages
• Later messages