''------------------------------------------------------------------''
''>>>>>>>>>>>>>>>>>>>> MAIN LOOP ITERATION   12 <<<<<<<<<<<<<<<<<<<<''
''------------------------------------------------------------------''
'' DAM:   9       0.000021''
'' damden: setup new d-matrix''
'' TR1   -591.604035    248.736992   -488.577027   -325.552757     41.354807      0.000000   -181.275787      6.706970   -132.837268      0.000000   -591.604035   -591.604035      0.000000''
 EXC   -135.533879   -138.881891   -135.563520   -138.240834   -138.915327   -139.077973
 TOT:       7.3      -588.2560      -591.6040      -588.2857
 DFT:       7.3      -588.2857      -591.6040      -590.9630      -591.6375      -591.8001
 FOR:   1  -8.7085494   0.0000000   0.0000000
 FOR:   2   8.7217692   0.0000000   0.0000000
 TOT:      stopping    0.000001
 convergence:      0.000021     0.000000     0.000000686   0.006   0.000  12.325
 ANALYSIS PART OF CODE
 EIG   Nb  Nkpt   Eigen value      Occupation
 EIG   1   1    -25.3817438800    2.0000000000
 EIG   2   1     -9.1477607305    2.0000000000
 EIG   3   1     -7.4241443795    2.0000000000
 EIG   4   1     -7.4241442483    2.0000000000
 EIG   5   1     -5.0408408486    2.0000000000
 EIG   6   1      3.4900553808    0.0000000000
 EIG   7   1      3.4900555856    0.0000000000
 EIG   8   1      3.9510402158    0.0000000000
 EIG   9   1      8.9520646282    0.0000000000
 EIG  10   1     10.2046662426    0.0000000000
 WFG: created WaveFunction in netCDF file
 Wannier: kpoints in direction n             1            1
 Wannier: kpoints in direction n             2            1
 Wannier: kpoints in direction n             3            1
 TIM: Number of iterations =            12
 TIM: Seconds User:     7.4 System:     0.0 U+S:     7.4
 TIM: Setup        58.5%        4.3 CPU seconds (   0.362 sec/iter)
 TIM: damden       27.5%        2.0 CPU seconds (   0.170 sec/iter)
 TIM: localF        3.8%        0.3 CPU seconds (   0.023 sec/iter)
 TIM: nsc energy    8.3%        0.6 CPU seconds (   0.052 sec/iter)
 TIM: libtos        1.9%        0.1 CPU seconds (   0.012 sec/iter)
 TIM:             ------  ---------------------
 TIM: Sum         100.0%        7.4 CPU seconds (   0.619 sec/iter)
 TIM:             ======  =====================
dacapo_demo/result1.txt · 最終更新: 2010/02/18 12:18 by kimi
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