+-----------------------------------------------------------+
| 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 |
+-------------------------+