+-----------------------------------------------------------+ | EXCITING helium (11.09.30) started | | version hash id: f295c207980e553e4daa37edae7703411f448552 | | MPI version using 64 processor(s) | | using MPI-2 features | + ----------------------------------------------------------+ Date (YYYY-MM-DD) : 2011-10-07 Time (hh:mm:ss) : 07:56:32 Info(xsinit): task Nr. 301 started Info(xsgeneigvec): eigenvectors generated for Q-point (iq, vql below) 1 0.000000000 0.000000000 0.000000000 Info(xsgeneigvec): first Q-point is Gamma-point - copying relevant files Info(xsgeneigvec): generation of eigenvectors finished Info(xsfinit): task Nr. 301 stopped gracefully Timings: Date (YYYY-MM-DD) : 2011-10-07 Time (hh:mm:ss) : 07:57:02 CPU time : 23.19 sec; 0.01 hrs; ( 0 d, 00 h, 00 m, 23 s ) CPU time (cumulative) : 37.55 sec; 0.01 hrs; ( 0 d, 00 h, 00 m, 38 s ) +-------------------------+ | EXCITING helium stopped | +-------------------------+ Date (YYYY-MM-DD) : 2011-10-07 Time (hh:mm:ss) : 07:57:02 Info(xsinit): task Nr. 320 started Info(writepmatxs): momentum matrix elements finished Info(xsfinit): task Nr. 320 stopped gracefully Timings: Date (YYYY-MM-DD) : 2011-10-07 Time (hh:mm:ss) : 07:57:04 CPU time : 1.54 sec; 0.00 hrs; ( 0 d, 00 h, 00 m, 02 s ) CPU time (cumulative) : 39.09 sec; 0.01 hrs; ( 0 d, 00 h, 00 m, 39 s ) +-------------------------+ | EXCITING helium stopped | +-------------------------+ Date (YYYY-MM-DD) : 2011-10-07 Time (hh:mm:ss) : 07:57:04 Info(xsinit): task Nr. 401 started Info(xsinit): mapping screening-specific parameters Info(xsgeneigvec): eigenvectors generated for associated(input%xs%screening)/screened interaction: Info(xsgeneigvec): generation of eigenvectors finished Info(scrgeneigvec): eigenvectors for screening finished Info(xsfinit): task Nr. 401 stopped gracefully Timings: Date (YYYY-MM-DD) : 2011-10-07 Time (hh:mm:ss) : 07:57:32 CPU time : 25.10 sec; 0.01 hrs; ( 0 d, 00 h, 00 m, 25 s ) CPU time (cumulative) : 64.20 sec; 0.02 hrs; ( 0 d, 00 h, 01 m, 04 s ) +-------------------------+ | EXCITING helium stopped | +-------------------------+ Date (YYYY-MM-DD) : 2011-10-07 Time (hh:mm:ss) : 07:57:32 Info(xsinit): task Nr. 420 started Info(xsinit): mapping screening-specific parameters Info(writepmatxs): momentum matrix elements finished Info(scrwritepmat): momentum matrix elements for screening finished Info(xsfinit): task Nr. 420 stopped gracefully Timings: Date (YYYY-MM-DD) : 2011-10-07 Time (hh:mm:ss) : 07:57:37 CPU time : 2.08 sec; 0.00 hrs; ( 0 d, 00 h, 00 m, 02 s ) CPU time (cumulative) : 66.28 sec; 0.02 hrs; ( 0 d, 00 h, 01 m, 06 s ) +-------------------------+ | EXCITING helium stopped | +-------------------------+ Date (YYYY-MM-DD) : 2011-10-07 Time (hh:mm:ss) : 07:57:37 Info(xsinit): task Nr. 430 started Info(xsinit): mapping screening-specific parameters Info(findocclims): system has Kohn-Sham gap Info(dfq): Gamma q - point: using momentum matrix elements for dielectric function Info(dfq): number of G + q vectors (local field effects): 59 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 59 Info(df): Kohn Sahm response function finished for q - point: 1 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 62 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 62 Info(df): Kohn Sahm response function finished for q - point: 2 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 62 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 62 Info(df): Kohn Sahm response function finished for q - point: 3 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 65 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 65 Info(df): Kohn Sahm response function finished for q - point: 4 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 64 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 64 Info(df): Kohn Sahm response function finished for q - point: 5 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 73 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 73 Info(df): Kohn Sahm response function finished for q - point: 6 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 70 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 70 Info(df): Kohn Sahm response function finished for q - point: 7 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 73 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 73 Info(df): Kohn Sahm response function finished for q - point: 8 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 64 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 64 Info(df): Kohn Sahm response function finished for q - point: 9 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 65 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 65 Info(df): Kohn Sahm response function finished for q - point: 10 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 62 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 62 Info(df): Kohn Sahm response function finished for q - point: 11 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 62 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 62 Info(df): Kohn Sahm response function finished for q - point: 12 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 62 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 62 Info(df): Kohn Sahm response function finished for q - point: 13 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 60 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 60 Info(df): Kohn Sahm response function finished for q - point: 14 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 62 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 62 Info(df): Kohn Sahm response function finished for q - point: 15 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 64 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 64 Info(df): Kohn Sahm response function finished for q - point: 16 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 66 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 66 Info(df): Kohn Sahm response function finished for q - point: 17 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 70 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 70 Info(df): Kohn Sahm response function finished for q - point: 18 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 70 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 70 Info(df): Kohn Sahm response function finished for q - point: 19 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 69 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 69 Info(df): Kohn Sahm response function finished for q - point: 20 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 67 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 67 Info(df): Kohn Sahm response function finished for q - point: 21 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 66 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 66 Info(df): Kohn Sahm response function finished for q - point: 22 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 62 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 62 Info(df): Kohn Sahm response function finished for q - point: 23 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 61 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 61 Info(df): Kohn Sahm response function finished for q - point: 24 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 62 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 62 Info(df): Kohn Sahm response function finished for q - point: 25 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 62 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 62 Info(df): Kohn Sahm response function finished for q - point: 26 Info(findocclims): system has Kohn-Sham gap Info(dfq): number of G + q vectors (local field effects): 60 Info(dfq): lowest (partially) unoccupied state: 5 Info(dfq): highest (partially) occupied state : 4 Info(dfq): limits for band combinations nst1, nst2, nst3, nst4: 4 21 21 4 Info(dfq): limits for band combinations istl1, istu1, istl2, istu2: 1 4 5 25 Info(dfq): limits for band combinations istl3, istu3, istl4, istu4: 5 25 1 4 Info(dfq): number of G + q vectors: 60 Info(df): Kohn Sahm response function finished for q - point: 27 Info(df): Kohn-Sham response function finished Info(screen): Screening finished Info(xsfinit): task Nr. 430 stopped gracefully Timings: Date (YYYY-MM-DD) : 2011-10-07 Time (hh:mm:ss) : 08:10:59 CPU time : 588.96 sec; 0.16 hrs; ( 0 d, 00 h, 09 m, 49 s ) CPU time (cumulative) : 655.24 sec; 0.18 hrs; ( 0 d, 00 h, 10 m, 55 s ) +-------------------------+ | EXCITING helium stopped | +-------------------------+ Date (YYYY-MM-DD) : 2011-10-07 Time (hh:mm:ss) : 08:10:59 Info(xsinit): task Nr. 440 started Info(xsinit): mapping BSE-specific parameters Info(scrcoulint): Gaunt coefficients generated within lmax values: 10 3 10 Info(scrcoulint): number of q-points: 1728 Info(findocclims): system has Kohn-Sham gap file size for screened Coulomb interaction (GB): 0.102 Info(scrcoulint): Screened Coulomb interaction finished Info(xsfinit): task Nr. 440 stopped gracefully Timings: Date (YYYY-MM-DD) : 2011-10-07 Time (hh:mm:ss) : 09:27:00 CPU time : 4023.82 sec; 1.12 hrs; ( 0 d, 01 h, 07 m, 04 s ) CPU time (cumulative) : 4679.06 sec; 1.30 hrs; ( 0 d, 01 h, 17 m, 59 s ) +-------------------------+ | EXCITING helium stopped | +-------------------------+ Date (YYYY-MM-DD) : 2011-10-07 Time (hh:mm:ss) : 09:27:00 Info(xsinit): task Nr. 441 started Info(xsinit): mapping BSE-specific parameters Info(exccoulint): Gaunt coefficients generated within lmax values: 10 3 10 Info(exccoulint): number of q-points: 1728 Info(findocclims): system has Kohn-Sham gap Info(exccoulint): Exchange Coulomb interaction finished Info(xsfinit): task Nr. 441 stopped gracefully Timings: Date (YYYY-MM-DD) : 2011-10-07 Time (hh:mm:ss) : 11:05:17 CPU time : 5822.08 sec; 1.62 hrs; ( 0 d, 01 h, 37 m, 02 s ) CPU time (cumulative) : 10501.15 sec; 2.92 hrs; ( 0 d, 02 h, 55 m, 01 s ) +-------------------------+ | EXCITING helium stopped | +-------------------------+ Date (YYYY-MM-DD) : 2011-10-07 Time (hh:mm:ss) : 11:05:17 Info(xsinit): task Nr. 445 started Info(xsinit): mapping BSE-specific parameters Info(findocclims): system has Kohn-Sham gap Info(bse): information on number of states: number of states below Fermi energy in Hamiltonian: 4 number of states above Fermi energy in Hamiltonian: 1 ranges of states according to BSE matrix: range of first index and number : 1 4 4 range of second index and number : 1 4 4 range of third index and number : 5 10 6 range of fourth index and number : 5 10 6 Info(bse): gap: 0.4480096998 Info(bse): invoking Lapack routine ZHEEVX size of BSE-Hamiltonian : 6912 number of requested solutions : 100 timing (in seconds) : 1366.918 Info(xsfinit): task Nr. 445 stopped gracefully Timings: Date (YYYY-MM-DD) : 2011-10-07 Time (hh:mm:ss) : 11:33:49 CPU time : 1660.61 sec; 0.46 hrs; ( 0 d, 00 h, 27 m, 41 s ) CPU time (cumulative) : 12161.76 sec; 3.38 hrs; ( 0 d, 03 h, 22 m, 42 s ) +-------------------------+ | EXCITING helium stopped | +-------------------------+