


###########################################################################
##########   Welcome to work with nanodcal (Version 20161201).   ##########
##########     ---- Hongzhiwei Technology (Shanghai) Co., LTD.   ##########
##########                                06-Mar-2017 13:33:29   ##########
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This is a parallel calculation on 4 processes for self consistent field.

The input file is scf.input.

The length unit used is Bohr.
The energy unit used is eV.


initialization of the object ......
        loading lead object data ......
            data file loaded: ../lead/NanodcalObject.mat
        ------ finished. time used: 000:00:00
        loading neutral atomic data ......
            data file loaded: /work/lise/nanodcal/CarbonChain/6C_6C_6C/C_DZP.nad
        ------ finished. time used: 000:00:00
        calculating adjacent matrix ...... :: finished. time used: 000:00:00
------ calculation of initialization finished. time used: 000:00:05


System Summary:
                          System Name: CarbonChain.Center
                          System Type: 2 probe, 1D lead, no spin
                           # of Leads: 2
                       Type of Lead 1: left
            Voltage Applied on Lead 1: 0.3
                       Type of Lead 2: right
            Voltage Applied on Lead 2: 0
           # of Atoms in Central Cell: 6
 # of Electrons of Central Cell Atoms: 24
     # of Basis of Central Cell Atoms: 78

Parameters Summary:
                   XC functional type: LDA_PZ81
            central cell base vectors:
                   v1 = (2.000000e+01, 0.000000e+00, 0.000000e+00)
                   v2 = (0.000000e+00, 2.000000e+01, 0.000000e+00)
                   v3 = (0.000000e+00, 0.000000e+00, 1.444680e+01)
               realspace grid numbers: [64 64 46]
                realspace grid volume: 0.03067 Bohr^3
                 k-space grid numbers: [1 1 1]
         e-point # on complex contour: 40
    lowest e-point on complex contour: -76.5592
               e-point # on real axis: 22
               electronic temperature: 0 K


Starting the calculations ...... ...... ......



calculation of the rigid atomic field ......
        calculating S, T, and Vnl ...... :: finished. time used: 000:00:00
        calculating Vna ...... :: finished. time used: 000:00:01
        calculating Rpc ....... :: finished. time used: 000:00:00
        calculating Rna & initial Rho ...... :: finished. time used: 000:00:00
        calculating real space XC potential ...... :: finished. time used: 000:00:00
        calculating real space Vdh ...... :: finished. time used: 000:00:00
        calculating real space Veff ...... :: finished. time used: 000:00:00
        calculating Veff Matrix, the leads part ...... :: finished. time used: 000:00:01
        constructing static part of H ...... :: finished. time used: 000:00:00
        calculating Veff Matrix ...... :: finished. time used: 000:00:00
        constructing Hamiltonian ...... :: finished. time used: 000:00:00
------ calculation of rigidAtomicField finished. time used: 000:00:04


calculation of the self-consistent field ......
    Some parameters used:
          The calculation is starting from hamiltonian matrix.
          The physical quantity to be mixed is hamiltonian matrix.
          The mixing is performed by class cMixerBroyden.
    Self-Consistent Loops:
    Loop #        time         hMatrix       rhoMatrix     totalEnergy      gridCharge   orbitalCharge
         1   000:00:07      1.1454E+01      0.0000E+00     -2.4162E+02      1.3838E+00      1.6093E+00
         2   000:00:02      8.0775E+00      5.3102E-02     -1.4673E+00      9.4753E-01      1.1072E+00
         3   000:00:04      8.7045E-01      1.1984E-01      2.2433E+00     -7.6053E-02     -9.6175E-02
         4   000:00:03      9.3044E-01     -4.7264E-03     -9.0282E-02     -4.9288E-02     -6.9959E-02
         5   000:00:02      7.4213E-01      5.6153E-03      1.1447E-01     -4.9884E-02     -7.9112E-02
         6   000:00:02      4.1425E-01      1.7824E-02      3.5650E-01     -3.9695E-02     -9.1577E-02
         7   000:00:02      3.6732E-01     -1.7793E-03     -9.2597E-02     -3.3114E-02     -7.9035E-02
         8   000:00:02      4.8435E-02     -1.1486E-02     -6.4657E-01      2.0284E-02      1.7894E-02
         9   000:00:02      4.1308E-02     -7.6532E-04     -3.7037E-02      2.2224E-02      2.2387E-02
        10   000:00:05      2.6535E-02     -8.6151E-04     -4.1594E-02      2.3656E-02      2.6708E-02
        11   000:00:03      1.5366E-02     -1.6185E-03     -7.6278E-02      2.6455E-02      3.4791E-02
        12   000:00:02      1.3744E-02     -9.0556E-05     -3.5336E-03      2.6579E-02      3.5189E-02
        13   000:00:02      9.2350E-03     -6.1208E-04     -2.5711E-02      2.7361E-02      3.7891E-02
        14   000:00:02      7.9594E-03     -2.2898E-04     -8.5605E-03      2.7387E-02      3.8613E-02
        15   000:00:04     -3.9056E-03     -4.2073E-04     -1.4766E-02      2.7105E-02      3.9592E-02
        16   000:00:02     -3.4207E-03     -2.0258E-04     -7.4882E-03      2.7036E-02      4.0141E-02
        17   000:00:03     -2.3457E-03      5.4211E-05     -2.2667E-03      2.7050E-02      4.0327E-02
        18   000:00:02      1.1714E-03     -1.3325E-04     -5.6114E-03      2.7066E-02      4.0782E-02
        19   000:00:02      9.8521E-04      2.1064E-05      8.8442E-04      2.7047E-02      4.0698E-02
        20   000:00:02      4.8260E-04      2.6022E-05      1.1976E-03      2.6975E-02      4.0549E-02
        21   000:00:02     -4.4109E-04      2.5076E-05      1.2404E-03      2.6899E-02      4.0392E-02
        22   000:00:05     -3.9967E-04      6.7155E-06      3.6760E-04      2.6878E-02      4.0346E-02
        23   000:00:03     -3.4835E-04     -4.4471E-06      2.8544E-04      2.6857E-02      4.0304E-02
        24   000:00:03     -3.2208E-04     -2.3913E-06      6.4412E-05      2.6848E-02      4.0289E-02
        25   000:00:03     -2.8645E-04     -4.3167E-06     -3.3973E-05      2.6837E-02      4.0278E-02
        26   000:00:03     -2.7998E-04     -1.0422E-06      2.3878E-05      2.6833E-02      4.0272E-02
        27   000:00:02     -2.6642E-04     -1.3399E-06     -6.4425E-05      2.6838E-02      4.0281E-02
        28   000:00:03     -2.3089E-04     -1.0721E-06      2.3418E-05      2.6839E-02      4.0278E-02
        29   000:00:02      2.0876E-04      2.3357E-06      9.8622E-05      2.6838E-02      4.0269E-02
        30   000:00:04      9.2574E-05      8.9823E-06      4.3706E-04      2.6830E-02      4.0222E-02
        31   000:00:02      5.8284E-05      4.7292E-06      2.3408E-04      2.6826E-02      4.0196E-02
        32   000:00:02      4.2680E-05      5.2121E-07      1.9146E-05      2.6825E-02      4.0195E-02
        33   000:00:02     -1.8789E-05      3.4725E-06      1.5033E-04      2.6819E-02      4.0179E-02
        34   000:00:02     -1.7065E-05      1.1346E-06      5.0641E-05      2.6818E-02      4.0173E-02
        35   000:00:02     -1.5541E-05      2.7600E-07      1.0725E-05      2.6818E-02      4.0172E-02
        36   000:00:02      1.3599E-05      1.6285E-07     -5.4335E-07      2.6819E-02      4.0173E-02
        37   000:00:02      1.0012E-05      4.0625E-07     -1.3840E-05      2.6820E-02      4.0175E-02
        38   000:00:02     -9.2347E-06     -3.5471E-07     -1.9256E-05      2.6820E-02      4.0178E-02
        39   000:00:02     -9.0352E-06     -2.5509E-07     -1.3999E-05      2.6821E-02      4.0180E-02
        40   000:00:02     -8.5518E-06      1.7902E-07      8.0579E-06      2.6821E-02      4.0179E-02
------ calculation of the self-consistent field finished. total energy = -4716.1161. time used: 000:01:48

saving calculated results ...... :: finished. time used: 000:00:05


------ ------ ------ All the calculations have been finished. time used: 000:01:59

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##########   Thanks for using nanodcal. See you next time.       ##########
##########     ---- Hongzhiwei Technology (Shanghai) Co., LTD.   ##########
##########                                06-Mar-2017 13:35:34   ##########
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