October 2013 Archives by thread

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Starting: Tue Oct 1 11:24:14 CEST 2013
Ending: Thu Oct 31 07:43:20 CET 2013
Messages: 217

• [Wien] optic sum rules   ali ghafari
  • [Wien] optic sum rules   Elias Assmann
• [Wien] shell decomposed hyperfine field!   susanta mohanta
  • [Wien] shell decomposed hyperfine field!   Stefaan Cottenier
    • [Wien] shell decomposed hyperfine field!   susanta mohanta
  • [Wien] shell decomposed hyperfine field!   Peter Blaha
    • [Wien] shell decomposed hyperfine field!   susanta mohanta
• [Wien] how to start an mBJ after a GGA calculation of the band structure and an unexplicable error   Fabiana Da Pieve
  • [Wien] how to start an mBJ after a GGA calculation of the band structure and an unexplicable error   tran at theochem.tuwien.ac.at
    • [Wien] how to start an mBJ after a GGA calculation of the band structure and an unexplicable error   Fabiana Da Pieve
• [Wien] Clarification on (a) effective moment including spin-orbit coupling and (b) spin-state configuration   Kalpana
  • [Wien] Clarification on (a) effective moment including spin-orbit coupling and (b) spin-state configuration   tran at theochem.tuwien.ac.at
  • [Wien] Clarification on (a) effective moment including spin-orbit coupling and (b) spin-state configuration   Peter Blaha
    • [Wien] Clarification on (a) effective moment including spin-orbit coupling and (b) spin-state configuration   Kalpana
      • [Wien] Clarification on (a) effective moment including spin-orbit coupling and (b) spin-state configuration   tran at theochem.tuwien.ac.at
      • [Wien] Clarification on (a) effective moment including spin-orbit coupling and (b) spin-state configuration   Kalpana
• [Wien] TOTAL VALENCE CHARGE INSIDE UNIT CELL" is not equal to "NUMBER OF ELECTRONS" in SO calculation   Vinayak Mishra
• [Wien] compilation problems on AIX with xlf90   Pavel Ondračka
  • [Wien] compilation problems on AIX with xlf90   Oliver Albertini
    • [Wien] compilation problems on AIX with xlf90   Pavel Ondračka
      • [Wien] compilation problems on AIX with xlf90   Oliver Albertini
      • [Wien] compilation problems on AIX with xlf90   Zhu, Jianxin
• [Wien] wien2k installation problem on IBM Power 7   Oliver Albertini
• [Wien] minimization of internal parameters   saurabh samant
  • [Wien] minimization of internal parameters   Stefaan Cottenier
• [Wien] "Plane average potential" for surface   Salman Zarrini
• [Wien] "Plane average potential" for surface   Laurence Marks
  • [Wien] "Plane average potential" for surface   Oleg Rubel
• [Wien] Energy is converge but charge is not good converge，why？   Tuo Cai
  • [Wien] Energy is converge but charge is not good converge，why？   Stefaan Cottenier
• [Wien] Problem with plotting bandstructure with IRREP   Rocquefelte
  • [Wien] Problem with plotting bandstructure with IRREP   Peter Blaha
• [Wien] Error while adding SO after mbj   saurabh samant
  • [Wien] Error while adding SO after mbj   Gavin Abo
    • [Wien] Error while adding SO after mbj   saurabh samant
      • [Wien] Error while adding SO after mbj   saurabh samant
• [Wien] hyperfine field question in ORB package for the aluminum   Jing-Han Chen
  • [Wien] hyperfine field question in ORB package for the aluminum   Peter Blaha
    • [Wien] hyperfine field question in ORB package for the aluminum   Jing-Han Chen
      • [Wien] hyperfine field question in ORB package for the aluminum   Peter Blaha
      • [Wien] hyperfine field question in ORB package for the aluminum   Jing-Han Chen
• [Wien] Segmentation fault in f7splt (lapw2)   Pavel Ondračka
  • [Wien] Segmentation fault in f7splt (lapw2)   Oliver Albertini
    • [Wien] Segmentation fault in f7splt (lapw2)   Pavel Ondračka
      • [Wien] Segmentation fault in f7splt (lapw2)   Oliver Albertini
      • [Wien] Segmentation fault in f7splt (lapw2)   Peter Blaha
      • [Wien] Segmentation fault in f7splt (lapw2)   Pavel Ondračka
      • [Wien] Segmentation fault in f7splt (lapw2)   Peter Blaha
      • [Wien] Segmentation fault in f7splt (lapw2)   Pavel Ondračka
      • [Wien] Segmentation fault in f7splt (lapw2)   Peter Blaha
      • [Wien] Segmentation fault in f7splt (lapw2)   Pavel Ondračka
• [Wien] "Plane average potential" for surface   Oleg Rubel
• [Wien] "Plane average potential" for surface   Oleg Rubel
• [Wien] error dop1.inst not consistent with Z   mouhamed mahdi
  • [Wien] error dop1.inst not consistent with Z   Gavin Abo
• [Wien] Insufficient virtual memory - LAPW2   Salman Zarrini
  • [Wien] Insufficient virtual memory - LAPW2   Peter Blaha
  • [Wien] Insufficient virtual memory - LAPW2   Peter Blaha
• [Wien] Possible bugs from use of uninitialized variables   Pavel Ondračka
  • [Wien] Possible bugs from use of uninitialized variables   Peter Blaha
    • [Wien] Possible bugs from use of uninitialized variables   Pavel Ondračka
• [Wien] Error in *.vectorup and *.vectordn type files unformatted in SCF and Volume Optimization   Vivek Jain
  • [Wien] Error in *.vectorup and *.vectordn type files unformatted in SCF and Volume Optimization   Gavin Abo
    • [Wien] Error in *.vectorup and *.vectordn type files unformatted in SCF and Volume Optimization   Elias Assmann
      • [Wien] Error in *.vectorup and *.vectordn type files unformatted in SCF and Volume Optimization   Peter Blaha
• [Wien] Error during mBJ calculation   Dileep Krishnan
  • [Wien] Error during mBJ calculation   tran at theochem.tuwien.ac.at
• [Wien] DOS for FSM calc - problem   Peter Blaha
  • [Wien] DOS for FSM calc - problem   Dominik Legut
    • [Wien] DOS for FSM calc - problem   Fecher, Gerhard
      • [Wien] DOS for FSM calc - problem   Peter Blaha
• [Wien] Fromat of positions of Species in Structure File   Masood Yousaf
  • [Wien] Fromat of positions of Species in Structure File   Peter Blaha
• [Wien] Sudden lowering of energy in EOS in SO at V = 0.7V0   Vinayak Mishra
  • [Wien] Sudden lowering of energy in EOS in SO at V = 0.7V0   Peter Blaha
• [Wien] Possible bugs from use of uninitialized variables   Laurence Marks
  • [Wien] Possible bugs from use of uninitialized variables   Pavel Ondračka
    • [Wien] Possible bugs from use of uninitialized variables   Peter Blaha
• [Wien] Why does ‘save_lapw’ save ‘vsp’ but not ‘vns’?   Elias Assmann
  • [Wien] Why does ‘save_lapw’ save ‘vsp’ but not ‘vns’?   Peter Blaha
• [Wien] charged cell in screened hybrid (YS-PBE0)   Martin Gmitra
  • [Wien] charged cell in screened hybrid (YS-PBE0)   tran at theochem.tuwien.ac.at
• [Wien] open core   Saeid Jalali
  • [Wien] open core   Rocquefelte
  • [Wien] open core   Rocquefelte
  • [Wien] open core   Rocquefelte
    • [Wien] open core   Saeid Jalali
  • [Wien] open core   Peter Blaha
    • [Wien] open core   Saeid Jalali
      • [Wien] open core   Peter Blaha
      • [Wien] open core   Saeid Jalali
• [Wien] Need help   kalsoom Khan
  • [Wien] Need help   Rocquefelte
• [Wien] Reg: BerryPI calculation   Shwetha Gummula
  • [Wien] Reg: BerryPI calculation   Sheikh Jamil Ahmed
• [Wien] Increasing charge density for dense k-mesh.   venkatesh chandragiri
  • [Wien] Increasing charge density for dense k-mesh.   Peter Blaha
• [Wien] (no subject)   Lawal Mohammed
  • [Wien] (no subject)   Peter Blaha
    • [Wien] (no subject)   Lawal Mohammed
      • [Wien] (no subject)   Peter Blaha
      • [Wien] (no subject)   Gavin Abo
• [Wien] Reg: BerryPI calculation   Peter Blaha
  • [Wien] Reg: BerryPI calculation   Shwetha Gummula
    • [Wien] Reg: BerryPI calculation   Shwetha Gummula
    • [Wien] Reg: BerryPI calculation   Oleg Rubel
      • [Wien] Reg: BerryPI calculation   Shwetha Gummula
• [Wien] Possible bugs from use of uninitialized variables   Laurence Marks
  • [Wien] Possible bugs from use of uninitialized variables   Pavel Ondračka
• [Wien] Insufficient virtual memory - LAPW2   Salman Zarrini
  • [Wien] Insufficient virtual memory - LAPW2   Lyudmila Dobysheva
• [Wien] Possible bugs from use of uninitialized variables   Laurence Marks
• [Wien] :RTO not present in case.scf (WIEN2k 13.1)   Yamiel Abreu Alfonso
  • [Wien] :RTO not present in case.scf (WIEN2k 13.1)   Gavin Abo
• [Wien] :RTO not present in case.scf (WIEN2k 13.1)   Laurence Marks
• [Wien] RMT   Salman Zarrini
  • [Wien] RMT   Stefaan Cottenier
  • [Wien] RMT   tran at theochem.tuwien.ac.at
• [Wien] Insufficient virtual memory - LAPW2   Laurence Marks
• [Wien] running k-point parallel across nodes   Oliver Albertini
  • [Wien] running k-point parallel across nodes   Peter Blaha
• [Wien] running k-point parallel across nodes   Laurence Marks
  • [Wien] running k-point parallel across nodes   Oliver Albertini
• [Wien] running k-point parallel across nodes   Laurence Marks
  • [Wien] running k-point parallel across nodes   Oliver Albertini
    • [Wien] running k-point parallel across nodes   Gavin Abo
    • [Wien] running k-point parallel across nodes   Peter Blaha
      • [Wien] running k-point parallel across nodes   Oliver Albertini
• [Wien] running k-point parallel across nodes   Laurence Marks
• [Wien] Intel(R) Xeon(R) CPU X5550 @ 2.67GHz vs Intel(R) Xeon(R) CPU E5620 @ 2.40GHz   Yundi Quan
• [Wien] Intel(R) Xeon(R) CPU X5550 @ 2.67GHz vs Intel(R) Xeon(R) CPU E5620 @ 2.40GHz   Laurence Marks
  • [Wien] Intel(R) Xeon(R) CPU X5550 @ 2.67GHz vs Intel(R) Xeon(R) CPU E5620 @ 2.40GHz   Yundi Quan
    • [Wien] Intel(R) Xeon(R) CPU X5550 @ 2.67GHz vs Intel(R) Xeon(R) CPU E5620 @ 2.40GHz   Peter Blaha
      • [Wien] Intel(R) Xeon(R) CPU X5550 @ 2.67GHz vs Intel(R) Xeon(R) CPU E5620 @ 2.40GHz   Yundi Quan
      • [Wien] Intel(R) Xeon(R) CPU X5550 @ 2.67GHz vs Intel(R) Xeon(R) CPU E5620 @ 2.40GHz   Peter Blaha
      • [Wien] Intel(R) Xeon(R) CPU X5550 @ 2.67GHz vs Intel(R) Xeon(R) CPU E5620 @ 2.40GHz   Yundi Quan
      • [Wien] Intel(R) Xeon(R) CPU X5550 @ 2.67GHz vs Intel(R) Xeon(R) CPU E5620 @ 2.40GHz   Peter Blaha
• [Wien] Intel(R) Xeon(R) CPU X5550 @ 2.67GHz vs Intel(R) Xeon(R) CPU E5620 @ 2.40GHz   Laurence Marks
  • [Wien] Intel(R) Xeon(R) CPU X5550 @ 2.67GHz vs Intel(R) Xeon(R) CPU E5620 @ 2.40GHz   Yundi Quan
• [Wien] Intel(R) Xeon(R) CPU X5550 @ 2.67GHz vs Intel(R) Xeon(R) CPU E5620 @ 2.40GHz   Laurence Marks
• [Wien] lapw0 hang with mbj calculation for slab   alpa dashora
  • [Wien] lapw0 hang with mbj calculation for slab   Peter Blaha
    • [Wien] lapw0 hang with mbj calculation for slab   alpa dashora
      • [Wien] lapw0 hang with mbj calculation for slab   Peter Blaha
      • [Wien] lapw0 hang with mbj calculation for slab   NACIR M. TIT
  • [Wien] lapw0 hang with mbj calculation for slab   tran at theochem.tuwien.ac.at
• [Wien] installation issues   Lawal Mohammed
  • [Wien] installation issues   Gavin Abo
    • [Wien] installation issues   Lawal Mohammed
      • [Wien] installation issues   Peter Blaha
• [Wien] Need your help   kalsoom Khan
  • [Wien] Need your help   Rashid Ahmed
• [Wien] error in mbj   Amine Slassi
  • [Wien] error in mbj   tran at theochem.tuwien.ac.at
• [Wien] Bandstructure plot for SO calculations   Peter Blaha
  • [Wien] Bandstructure plot for SO calculations   saurabh samant
• [Wien] (no subject)   amit shankar
  • [Wien] Sommerfeld Coefficient   Gavin Abo
• [Wien] Possible bug in lapw2 for parallel LDA+U/SO ?   Martin Kroeker
  • [Wien] Possible bug in lapw2 for parallel LDA+U/SO ?   Peter Blaha
• [Wien] :RTO not present in case.scf (WIEN2k 13.1)   Yamiel Abreu Alfonso
• [Wien] optical properties   ben amara imen
  • [Wien] optical properties   Luis Ogando
• [Wien] Bandstructure plot for SO calculations   Kim Kyoo
  • [Wien] Bandstructure plot for SO calculations   saurabh samant
• [Wien] MPI setup on a multicore maschine   Martin Gmitra
  • [Wien] MPI setup on a multicore maschine   tran at theochem.tuwien.ac.at
    • [Wien] MPI setup on a multicore maschine   Oliver Albertini
      • [Wien] MPI setup on a multicore maschine   Peter Blaha
      • [Wien] MPI setup on a multicore maschine   Martin Gmitra
      • [Wien] MPI setup on a multicore maschine   Peter Blaha
• [Wien] MPI setup on a multicore maschine   Martin Kroeker
• [Wien] MPI setup on a multicore maschine   Martin Kroeker
• [Wien] Basic question about mbj potential   shamik chakrabarti
  • [Wien] Basic question about mbj potential   tran at theochem.tuwien.ac.at
    • [Wien] Basic question about mbj potential   shamik chakrabarti
• [Wien] Error in lapw2 running DOS calculation in parallel mode reg.   Yedu Kondalu
• [Wien] two questions about NMR calculations   Bing Zhou
• [Wien] Suggest me any source documents about XMCD in wien2k steps.   Santu Baidya
  • [Wien] Suggest me any source documents about XMCD in wien2k steps.   Gavin Abo
• [Wien] how to derive at interstitial DOS for crystals?   Bing Zhou
  • [Wien] how to derive at interstitial DOS for crystals?   tran at theochem.tuwien.ac.at
    • [Wien] how to derive at interstitial DOS for crystals?   Bing Zhou
      • [Wien] how to derive at interstitial DOS for crystals?   ali betaouaf
• [Wien] two questions about NMR calculations   Bing Zhou
  • [Wien] two questions about NMR calculations   Robert Laskowski
    • [Wien] two questions about NMR calculations   Bing Zhou
      • [Wien] two questions about NMR calculations   Robert Laskowski
• [Wien] valence bands touch fermi level in half-metallic heusler alloys   idris.09 idris
  • [Wien] valence bands touch fermi level in half-metallic heusler alloys   Fecher, Gerhard
• [Wien] struct2cif for diamond lattice   Stefaan Cottenier
  • [Wien] struct2cif for diamond lattice   Peter Blaha
• [Wien] wien2k with conventional cell?   Gang Li
  • [Wien] wien2k with conventional cell?   Oleg Rubel
    • [Wien] wien2k with conventional cell?   Gang Li
      • [Wien] wien2k with conventional cell?   Gang Li
      • [Wien] wien2k with conventional cell?   Peter Blaha
      • [Wien] wien2k with conventional cell?   Gang Li
      • [Wien] wien2k with conventional cell?   Peter Blaha
      • [Wien] wien2k with conventional cell?   Gang Li
• [Wien] Problem with qtl program in wien2k-13   B. Prijamboedi
  • [Wien] Problem with qtl program in wien2k-13   Peter Blaha
• [Wien] Regarding Magnetocrystalline Anisotropy Energy   vishal jain
• [Wien] basic question   swati chaudhury
  • [Wien] basic question   Anurag Srivastava
  • [Wien] basic question   Peter Blaha
    • [Wien] basic question   swati chaudhury
• [Wien] help for dstart error   Mamta Chauhan
  • [Wien] help for dstart error   Stefaan Cottenier
    • [Wien] help for dstart error   Mamta Chauhan
      • [Wien] help for dstart error   Mamta Chauhan
      • [Wien] help for dstart error   Fecher, Gerhard
• [Wien] Xcrysden   swati chaudhury
• [Wien] (no subject)   idris.09 idris
  • [Wien] (no subject)   Fecher, Gerhard
• [Wien] Error in lapw2 running DOS calculation in parallel mode.   Yedu Kondalu
  • [Wien] Error in lapw2 running DOS calculation in parallel mode.   Peter Blaha

Last message date: Thu Oct 31 07:43:20 CET 2013
Archived on: Thu Oct 31 07:43:35 CET 2013

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