March 2005 Archives by thread

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Starting: Tue Mar 1 02:36:43 CEST 2005
Ending: Thu Mar 31 18:47:28 CEST 2005
Messages: 281

• [Wien] Ghost band come from large charge fluctuation   liyh
  • [Wien] Ghost band come from large charge fluctuation   Peter Blaha
    • [Wien] Ghost band come from large charge fluctuation   L. D. Marks
• [Wien] spaghetti for monoclinic CXZ   Arai Masao
• [Wien] The structure factors   Peter Blaha
• [Wien] Re: The structure factors   Marek Necas
• [Wien] Partial Occupancy/Origin Shift   Travis Sefzik
• [Wien] rrot not found in afminput   Leonardo Pisani
• [Wien] Pathalogical mixing case   L. D. Marks
• [Wien] Ghost band come from large charge fluctuation   liyh
• [Wien] About mixing again   liyh
  • [Wien] About mixing again   Stefaan Cottenier
• [Wien] about ELNES   rjxiao
• [Wien] about ELNES   Jorissen Kevin
• [Wien] Ghost band come from large charge fluctuation   Jorissen Kevin
• [Wien] LDA+U results for CeO2 don't look right   Craig P Plaisance
• [Wien] K-Points determination   Tyson, Trevor
  • [Wien] K-Points determination   Stefaan Cottenier
• [Wien] NiSe2   hiromasa kaibe
  • [Wien] NiSe2   Peter Blaha
    • [Wien] Nantes - Le Mans in about 1H and 15 min   Florent Boucher
      • [Wien] Nantes - Le Mans in about 1H and 15 min   buero at luitz.at
    • [Wien] Private email - Nantes - Le Mans in about 1H and 15 min   Florent Boucher
• [Wien] Potential Output: Muttin-Tin   Tyson, Trevor
  • [Wien] Potential Output: Muttin-Tin   Stefaan Cottenier
  • [Wien] Potential Output: Muttin-Tin   R.K.Thapa
• [Wien] the error: bad header   Yushan Wang
• [Wien] the error: bad header   Jorissen Kevin
• [Wien] (no subject)   george bush
• [Wien] Single precision corruption, cross platforms/compilers ?   John Pask
  • [Wien] Single precision corruption, cross platforms/compilers ?   Torsten Andersen
    • [Wien] Single precision corruption ???   John Pask
      • [Wien] Single precision corruption ???   Torsten Andersen
      • [Wien] Single precision corruption ???   Jeff Spirko
      • [Wien] Single precision corruption ???   John Pask
      • [Wien] Single precision corruption ???   Torsten Andersen
      • [Wien] Single precision corruption ???   Peter Blaha
      • [Wien] Supercell k-points for defects in Ge   Trevor A. Tyson
      • [Wien] Supercell k-points for defects in Ge   Stefaan Cottenier
      • [Wien] Supercell k-points for defects in Ge   Trevor A. Tyson
      • [Wien] supercell Error reading file:   Ravindran Ponniah
      • [Wien] supercell Error reading file:   Peter Blaha
      • [Wien] supercell Error reading file:   Jeff Spirko
  • [Wien] Single precision corruption, cross platforms/compilers ?   Peter Blaha
• [Wien] question about the elastic constants computation   Shaorui Sun
• [Wien] question about the elastic constants computation   Jorissen Kevin
  • [Wien] what is NVEC2?   Yushan Wang
    • [Wien] what is NVEC2?   Peter Blaha
• [Wien] why?   Yushan Wang
• [Wien] ASK   Da Gao
  • [Wien] ASK   Stefaan Cottenier
• [Wien] Bravais Lattice   fabella
• [Wien] QTL   Doru Torumba
  • [Wien] QTL   jan kunes
    • [Wien] QTL   Doru Torumba
      • [Wien] QTL   jan kunes
      • [Wien] QTL   Stefaan Cottenier
      • [Wien] QTL   Doru Torumba
      • [Wien] QTL   jan kunes
      • [Wien] QTL   Stefaan Cottenier
      • [Wien] QTL   jan kunes
      • [Wien] QTL   Stefaan Cottenier
      • [Wien] QTL   jan kunes
• [Wien] w2web question   Da Gao
  • [Wien] w2web question   Travis Sefzik
• [Wien] (no subject)   Christopher Steer
  • [Wien] (no subject)   Peter Blaha
• [Wien] Re: Single/Precision issues   L. D. Marks
• [Wien] Volume Optimization question   Da Gao
  • [Wien] Volume Optimization question   Stefaan Cottenier
• [Wien] Volume Optimization question   Da Gao
• [Wien] Re: Wien digest, Vol 1 #95 - 41 msgs   SENAPATI, Laxmidhar
• [Wien] reply to volume optimization   Da Gao
  • [Wien] lapw1 stops without error   Yushan Wang
  • [Wien] reply to volume optimization   Peter Blaha
• [Wien] How to select Ga 3d as core level?   liyh
  • [Wien] How to select Ga 3d as core level?   Peter Blaha
• [Wien] Ghost band come from large charge fluctuation   liyh
  • [Wien] Ghost band come from large charge fluctuation   saeid jalali
  • [Wien] Ghost band come from large charge fluctuation   Peter Blaha
  • [Wien] error   Yushan Wang
    • [Wien] error   Stefaan Cottenier
    • [Wien] error   Yushan Wang
      • [Wien] error   Peter Blaha
    • [Wien] error   Torsten Andersen
      • [Wien] error   Yushan Wang
• [Wien] a question about JOINT   rjxiao
• [Wien] lapw1 stops without error - NETIQUETTE !!!!!   Jorissen Kevin
  • [Wien] lapw1 stops without error - NETIQUETTE !!!!!   Torsten Andersen
• Tiny mixing parameters? RE: [Wien] Ghost band come from large charge fluctuation   Jorissen Kevin
  • Tiny mixing parameters? RE: [Wien] Ghost band come from large charge fluctuation   Torsten Andersen
  • Tiny mixing parameters? RE: [Wien] Ghost band come from large charge fluctuation   L. D. Marks
• [Wien] Volume Optimization question   kirill
• Tiny mixing parameters? RE: [Wien] Ghost band come from large charge fluctuation   Jorissen Kevin
• [Wien] TiC output doen not match   Chandrika
• [Wien] TiC output doen not match   Jorissen Kevin
  • [Wien] TiC output doen not match   Chandrika
• [Wien] best configuration of wien2k on Opteron   Jorissen Kevin
  • [Wien] best configuration of wien2k on Opteron   T.Yamamoto
    • [Wien] best configuration of wien2k on Opteron   L. D. Marks
• [Wien] LDA+U; Nettiquette   Peter Blaha
  • [Wien] Problem to calculate U by constraint LDA+U   Ruben Weht
• [Wien] Representative number for O2 energy   L. D. Marks
  • [Wien] Representative number for O2 energy   Veronica Ganduglia Pirovano
    • [Wien] Representative number for O2 energy   L. D. Marks
      • [Wien] Representative number for O2 energy   Veronica Ganduglia Pirovano
  • [Wien] Representative number for O2 energy   Jeff Spirko
• [Wien] Ghost band come from large charge fluctuation   liyh
• [Wien] How to select Ga 3d as core level?   liyh
• [Wien] NiSe2   hiromasa kaibe
  • [Wien] NiSe2   Peter Blaha
• [Wien] error about elast constants calculation   Shaorui Sun
• [Wien] What is p-1/2 LOs ?   anin Q
  • [Wien] What is p-1/2 LOs ?   Stefaan Cottenier
    • [Wien] What is p-1/2 LOs ?   Hua Wu
      • [Wien] What is p-1/2 LOs ?   Stefaan Cottenier
    • [Wien] What is p-1/2 LOs ?   Chur Allen
      • [Wien] What is p-1/2 LOs ?   Stefaan Cottenier
      • [Wien] What is p-1/2 LOs ?   Chur Allen
      • [Wien] What is p-1/2 LOs ?   Stefaan Cottenier
• [Wien] What is p-1/2 LOs ?   anin Q
• [Wien] error in spaghetti -so , cannot find com.rel   Chur Allen
  • [Wien] SCF stop!   Yushan Wang
    • [Wien] SCF stop!   Michael Gurnett
      • [Wien] SCF stop!   Yushan Wang
      • [Wien] SCF stop!   Michael Gurnett
      • [Wien] SCF stop!   Yushan Wang
      • [Wien] SCF stop!   Michael Gurnett
      • [Wien] SCF stop!   Yushan Wang
      • [Wien] SCF stop!   Peter Blaha
  • [Wien] error in spaghetti -so , cannot find com.rel   Chur Allen
  • [Wien] error in spaghetti -so , cannot find com.rel   Peter Blaha
    • [Wien] error in spaghetti -so , cannot find com.rel   Chur Allen
• [Wien] wien and hyperthreading   Michael Gurnett
  • [Wien] wien and hyperthreading   Jeff Spirko
    • [Wien] wien and hyperthreading   Michael Gurnett
    • [Wien] wien and hyperthreading   Michael Gurnett
      • [Wien] wien and hyperthreading   Stefaan Cottenier
      • [Wien] wien and hyperthreading   Peter Blaha
      • [Wien] wien and hyperthreading   Michael Gurnett
      • [Wien] wien and hyperthreading   L. D. Marks
      • [Wien] wien and hyperthreading   Peter Blaha
      • [Wien] wien and hyperthreading   Michael Gurnett
      • [Wien] (no subject)   Yushan Wang
      • [Wien] (no subject)   Lyudmila Dobysheva
      • [Wien] problems in optical calculations with SO   Guang-Yu Guo
      • [Wien] problems in optical calculations with SO   Guang-Yu Guo
• [Wien] SCF stop!   george bush
  • [Wien] SCF stop!   Lyudmila Dobysheva
    • [Wien] SCF stop!   Yushan Wang
• [Wien] AMD Athlon™ XP 2600+ processors   vahid ghanbarian
• [Wien] AMD Athlon™ XP 2600+ processors   vahid ghanbarian
• [Wien] MPI bug in lapw1c_mpi   L. D. Marks
• [Wien] Has anybody any performance information on this machine?   Torsten Andersen
• [Wien] lapw1(c)_mpi crash in the initialization procedure   Florent Boucher
  • [Wien] off-diagonal elements of the density matrix (lapwdm)   Karla D'Aloisio
• [Wien] lapw1(c)_mpi crash in the initialization procedure   Renate Dohmen INF
• [Wien] lapw1(c)_mpi crash in the initialization procedure   Renate Dohmen INF
  • [Wien] lapw1(c)_mpi crash in the initialization procedure   Peter Blaha
  • [Wien] lapw1(c)_mpi crash in the initialization procedure   Peter Blaha
• [Wien] cputim.c   Michael Gurnett
  • [Wien] cputim.c   Peter Blaha
    • [Wien] cputim.c   Michael Gurnett
• [Wien] Symmetry changed during geometry optimization   EB Lombardi
  • [Wien] Symmetry changed during geometry optimization   L. D. Marks
  • [Wien] Symmetry changed during geometry optimization   Peter Blaha
• [Wien] What is the E-cut   Chur Allen
• [Wien] What is the E-cut   saeid jalali
  • [Wien] What is the E-cut   Chur Allen
• [Wien] (no subject)   saeid jalali
• [Wien] Re: -Wien- Symmetry changed during geometry optimization   Peter Blaha
  • [Wien] Re: -Wien- Symmetry changed during geometry optimization   EB Lombardi
    • [Wien] Re: -Wien- Symmetry changed during geometry optimization   buero at luitz.at
• [Wien] Export electron density in three dimensions   Tobias Burnus
  • [Wien] Export electron density in three dimensions   Florent Boucher
  • [Wien] Export electron density in three dimensions   Dr. Sharat Chandra
• [Wien] Export electron density in three dimensions   Jorissen Kevin
• [Wien] case.QTL   Michael Gurnett
  • [Wien] case.QTL   Antoine Villesuzanne
    • [Wien] case.QTL   Michael Gurnett
      • [Wien] case.QTL   Antoine Villesuzanne
• [Wien] case.QTL   Jorissen Kevin
• [Wien] wavefunctions   R.K.Thapa
• [Wien] What is p-1/2 LOs ?   qiu aning
• [Wien] What is the E-cut   saeid jalali
• [Wien] What is p-1/2 LOs ?   saeid jalali
• [Wien] What is p-1/2 LOs ?   saeid jalali
• [Wien] wavefunctions   saeid jalali
• [Wien] how to use non-default ROTLOC (local rotation matrix)   Jorissen Kevin
  • [Wien] how to use non-default ROTLOC (local rotation matrix)   Peter Blaha
• [Wien] wavefunctions   Jorissen Kevin
• [Wien] What is the E-cut   Jorissen Kevin
  • [Wien] What is the E-cut   saeid jalali
• [Wien] Re: ghost bands from large charge fluctation   liyh
  • [Wien] Re: ghost bands from large charge fluctation   Peter Blaha
• [Wien] read_vec_tmp_.F   Chesnokov Alex
  • [Wien] read_vec_tmp_.F   Peter Blaha
• [Wien] Re: ghost bands from large charge fluctation   liyh
• [Wien] electronic band structure(error)-unit in case.in1 change from 4 to 5 automatically   lin zhu
• [Wien] Default-Nice-Value of lapw-tasks?   Michael Frotscher
  • [Wien] Default-Nice-Value of lapw-tasks?   Michael Frotscher
  • [Wien] Default-Nice-Value of lapw-tasks?   buero at luitz.at
    • [Wien] Default-Nice-Value of lapw-tasks?   Michael Frotscher
• [Wien] electronic band structure(error)-unit in case.in1 change from 4 to 5 automatically   saeid jalali
• [Wien] how to use non-default ROTLOC (local rotation matrix)   Jorissen Kevin
  • [Wien] how to use non-default ROTLOC (local rotation matrix)   Peter Blaha
• [Wien] Error in Lapw0   Gurpreet Singh
  • [Wien] Error in Lapw0   Stefaan Cottenier
• [Wien] how to use non-default ROTLOC (local rotation matrix)   Jorissen Kevin
• [Wien] mini with constrains   Gilles Hug
  • [Wien] mini with constrains   Peter Blaha
    • [Wien] mini with constrains   Gilles Hug
      • [Wien] mini with constrains   L. D. Marks
      • [Wien] mini with constrains   Gilles Hug
      • [Wien] mini with constrains   Peter Blaha
• [Wien] running wien2k_05 as a background process   Rebecca Nicholls
  • [Wien] running wien2k_05 as a background process   Peter Blaha
  • [Wien] running wien2k_05 as a background process   buero at luitz.at
    • [Wien] running wien2k_05 as a background process   Jeff Spirko
      • [Wien] running wien2k_05 as a background process   Gilles Hug
• [Wien] naming conflict   Gilles Hug
  • [Wien] naming conflict   Peter Blaha
    • [Wien] naming conflict   Gilles Hug
• [Wien] WIEN2K, ifc8.1 and MKL 7.2   arnaud vasseur
  • [Wien] WIEN2K, ifc8.1 and MKL 7.2   Yushan Wang
  • [Wien] WIEN2K, ifc8.1 and MKL 7.2   L. D. Marks
  • [Wien] WIEN2K, ifc8.1 and MKL 7.2   Jeff Spirko
  • [Wien] Bandstructure and LDA +U, Strange Error in Spagetti   Gerhard H Fecher
• [Wien] error   ercan uçgun
  • [Wien] error   Angelica
• [Wien] WIEN2K, ifc8.1 and MKL 7.2   arnaud vasseur
  • [Wien] WIEN2K, ifc8.1 and MKL 7.2   Fred Nastos
• [Wien] Re: ghost bands from large charge fluctation   liyh
• [Wien] Re: ghost bands from large charge fluctation   liyh
• [Wien] scf no ghostband,x lapw2 ghost?   Chur Allen
  • [Wien] scf no ghostband,x lapw2 ghost?   Peter Blaha
    • [Wien] scf no ghostband,x lapw2 ghost?   Chur Allen
      • [Wien] scf no ghostband,x lapw2 ghost?   Peter Blaha
• [Wien] scf no ghostband,x lapw2 ghost?   saeid jalali
• [Wien] lapw2 error   ercan uçgun
  • [Wien] lapw2 error   Stefaan Cottenier
    • [Wien] lapw2 error   Michael Gurnett
      • [Wien] lapw2 error   L. D. Marks
      • [Wien] lapw2 error   ercan uçgun
• [Wien] energy bands   Laurent Chaput
• [Wien] A simple question   qiu evle
  • [Wien] A simple question   Peter Blaha
• [Wien] effective charges   ali Saadi
  • [Wien] effective charges   Peter Blaha
• [Wien] w2web configuration   Hyunjin Ko
  • [Wien] w2web configuration   buero at luitz.at
• [Wien] w2web configuration   Yongbin Lee
• [Wien] w2web configuration   Yongbin Lee
  • [Wien] how to construct the .inorb file for two orbital in one atom.   Yushan Wang
    • [Wien] how to construct the .inorb file for two orbital in one atom.   Peter Blaha
      • [Wien] how to construct the .inorb file for two orbital in one atom.   Yushan Wang
• [Wien] Re: ghost bands from large charge fluctation   liyh
• [Wien] QTL file editing to remove bands   Michael Gurnett
  • [Wien] QTL file editing to remove bands   Pavel Novak
    • [Wien] QTL file editing to remove bands   Michael Gurnett
  • [Wien] QTL file editing to remove bands   Peter Blaha
    • [Wien] QTL file editing to remove bands   Michael Gurnett
• [Wien] Re:ghost bands come from large charge fluctuation   liyh
  • [Wien] Re:ghost bands come from large charge fluctuation   Peter Blaha
• [Wien] SIGSEGV, segmentation fault in lapw1: case of 32 atoms, while no errors on lighter cases   Komolov
  • [Wien] SIGSEGV, segmentation fault in lapw1: case of 32 atoms, while no errors on lighter cases   L. D. Marks
  • [Wien] SIGSEGV, segmentation fault in lapw1: case of 32 atoms, while no errors on lighter cases   Peter Blaha
• [Wien] min_lapw / *** false convergence ***   Olivier Delaire
  • [Wien] min_lapw / *** false convergence ***   L. D. Marks
• [Wien] l2main -QTL-B Error   Chukwuemeka Okoye
  • [Wien] l2main -QTL-B Error   Torsten Andersen
• [Wien] Error in calculating Optic   Chukwuemeka Okoye
• [Wien] asking for help   Nguyen Leanh
• [Wien] Error in calculating Optic   bennacer badis
• [Wien] segmentation fault (core dumped)   Hyunjin Ko
• [Wien] Can the frozen phonon of wien2k calculate the phonon DOS independently?   panzhijun2002
• [Wien] problem encountered while calculating DOS   SENAPATI, Laxmidhar
  • [Wien] problem encountered while calculating DOS   Antoine Villesuzanne
• [Wien] effective charges   ali Saadi
• [Wien] l2main QTL error   Gabriela Cabeza
• [Wien] AFM calculations with spin-orbit coupling   Da Gao

Last message date: Thu Mar 31 18:47:28 CEST 2005
Archived on: Wed Jul 6 14:14:25 CEST 2005

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