unittest.out 79.3 KB
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 DBCSR| Multiplication driver                                                SMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Use subcommunicators                                                   T
 DBCSR| Use MPI combined types                                                 F
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


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  **** **** ******  **  PROGRAM STARTED AT               2016-04-19 13:06:30.947
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 ***** ** ***  *** **   PROGRAM STARTED ON                   lauri-Lenovo-Z50-70
 **    ****   ******    PROGRAM STARTED BY                                 lauri
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 ***** **    ** ** **   PROGRAM PROCESS ID                                 10648
  **** **  *******  **  PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
                                           ab-base/parsers/cp2k/test/unittests/c
                                           p2k_2.6.2/XC_functional/lda
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 CP2K| version string:                                        CP2K version 2.6.2
 CP2K| source code revision number:                                    svn:15893
 CP2K| is freely available from                             http://www.cp2k.org/
 CP2K| Program compiled at                           ke 4.11.2015 08.48.42 +0200
 CP2K| Program compiled on                                   lauri-Lenovo-Z50-70
 CP2K| Program compiled for                          Linux-x86-64-gfortran_basic
 CP2K| Input file name                                                   lda.inp

 GLOBAL| Force Environment number                                              1
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 GLOBAL| Basis set file name                                     ../../BASIS_SET
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 GLOBAL| Geminal file name                                         BASIS_GEMINAL
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 GLOBAL| Potential file name                                ../../GTH_POTENTIALS
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 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                    si_bulk
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                   ENERGY_FORCE
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| Total number of message passing processes                             1
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
48 49 50 51 52 53 54
 MEMORY| MemTotal              8070380       8070380       8070380       8070380
 MEMORY| MemFree               3086872       3086872       3086872       3086872
 MEMORY| Buffers                879784        879784        879784        879784
 MEMORY| Cached                1940800       1940800       1940800       1940800
 MEMORY| Slab                   465420        465420        465420        465420
 MEMORY| SReclaimable           425008        425008        425008        425008
 MEMORY| MemLikelyFree         6332464       6332464       6332464       6332464
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 *** Fundamental physical constants (SI units) ***

 *** Literature: B. J. Mohr and B. N. Taylor,
 ***             CODATA recommended values of the fundamental physical
 ***             constants: 2006, Web Version 5.1
 ***             http://physics.nist.gov/constants

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 

 CELL_TOP| Volume [angstrom^3]:                                          160.165
 CELL_TOP| Vector a [angstrom     5.431     0.000     0.000    |a| =       5.431
 CELL_TOP| Vector b [angstrom     0.000     5.431     0.000    |b| =       5.431
 CELL_TOP| Vector c [angstrom     0.000     0.000     5.431    |c| =       5.431
 CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
 CELL_TOP| Numerically orthorhombic:                                         YES

 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                              160.165
 CELL| Vector a [angstrom]:       5.431     0.000     0.000    |a| =       5.431
 CELL| Vector b [angstrom]:       0.000     5.431     0.000    |b| =       5.431
 CELL| Vector c [angstrom]:       0.000     0.000     5.431    |c| =       5.431
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                          160.165
 CELL_REF| Vector a [angstrom     5.431     0.000     0.000    |a| =       5.431
 CELL_REF| Vector b [angstrom     0.000     5.431     0.000    |b| =       5.431
 CELL_REF| Vector c [angstrom     0.000     0.000     5.431    |c| =       5.431
 CELL_REF| Angle (b,c), alpha [degree]:                                   90.000
 CELL_REF| Angle (a,c), beta  [degree]:                                   90.000
 CELL_REF| Angle (a,b), gamma [degree]:                                   90.000
 CELL_REF| Numerically orthorhombic:                                         YES

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
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 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K Developers Group (2000 - 2014)           **
 **                                                                           **
 *******************************************************************************

 DFT| Spin restricted Kohn-Sham (RKS) calculation                            RKS
 DFT| Multiplicity                                                             1
 DFT| Number of spin states                                                    1
 DFT| Charge                                                                   0
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NONE
 DFT| XC derivatives                                                          PW
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| PADE:
 FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    2
 QS| Density cutoff [a.u.]:                                                 25.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                                25.0
 QS|                           2) grid level                                 8.3
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        12.5
 QS| Consistent realspace mapping and integration 
 QS| Interaction thresholds: eps_pgf_orb:                                3.2E-02
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-05
 QS|                         eps_rho_gspace:                             1.0E-03
 QS|                         eps_rho_rspace:                             1.0E-03
 QS|                         eps_gvg_rspace:                             3.2E-02
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   3.2E-04


 ATOMIC KIND INFORMATION

  1. Atomic kind: Si                                    Number of atoms:       1

     Orbital Basis Set                                             DZVP-GTH-PADE

       Number of orbital shell sets:                                           2
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    3s                1.203242       0.269412
                                                         0.468841      -0.102290
                                                         0.167986      -0.147195
                                                         0.057562      -0.015996

                          1       2    4s                1.203242       0.000000
                                                         0.468841       0.000000
                                                         0.167986       0.000000
                                                         0.057562       0.083755

                          1       3    4px               1.203242       0.085242
                                                         0.468841      -0.143473
                                                         0.167986      -0.083408
                                                         0.057562      -0.014565
                          1       3    4py               1.203242       0.085242
                                                         0.468841      -0.143473
                                                         0.167986      -0.083408
                                                         0.057562      -0.014565
                          1       3    4pz               1.203242       0.085242
                                                         0.468841      -0.143473
                                                         0.167986      -0.083408
                                                         0.057562      -0.014565

                          1       4    5px               1.203242       0.000000
                                                         0.468841       0.000000
                                                         0.167986       0.000000
                                                         0.057562       0.040189
                          1       4    5py               1.203242       0.000000
                                                         0.468841       0.000000
                                                         0.167986       0.000000
                                                         0.057562       0.040189
                          1       4    5pz               1.203242       0.000000
                                                         0.468841       0.000000
                                                         0.167986       0.000000
                                                         0.057562       0.040189

                          2       1    3dx2              0.450000       0.406941
                          2       1    3dxy              0.450000       0.704842
                          2       1    3dxz              0.450000       0.704842
                          2       1    3dy2              0.450000       0.406941
                          2       1    3dyz              0.450000       0.704842
                          2       1    3dz2              0.450000       0.406941

     Potential information for                                       GTH-PADE-q4

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               2.582645
       Electronic configuration (s p d ...):                               2   2

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.440000   -7.336103

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.422738    5.906928   -1.261894
                                   -1.261894    3.258196
                   1    0.484278    2.727013


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   1
                             - Atoms:                                          1
                             - Shell sets:                                     2
                             - Shells:                                         5
                             - Primitive Cartesian functions:                  5
                             - Cartesian basis functions:                     14
                             - Spherical basis functions:                     13

  Maximum angular momentum of- Orbital basis functions:                        2
                             - Local part of the GTH pseudopotential:          0
                             - Non-local part of the GTH pseudopotential:      2


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 Si  14    0.000000    0.000000    0.000000      4.00      28.0855




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                             100
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-03
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Mixing method:                           DIRECT_P_MIXING
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID| Information for grid number                                          1
 PW_GRID| Cutoff [a.u.]                                                     25.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.7819E-01     Volume (a.u.^3)      1080.8451
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          2
 PW_GRID| Cutoff [a.u.]                                                      8.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       7                Points:          15
 PW_GRID|   Bounds   2             -7       7                Points:          15
 PW_GRID|   Bounds   3             -7       7                Points:          15
 PW_GRID| Volume element (a.u.^3)  0.3203         Volume (a.u.^3)      1080.8451
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1             -7       7                Points:          15
 RS_GRID|   Bounds   2             -7       7                Points:          15
 RS_GRID|   Bounds   3             -7       7                Points:          15

 DISTRIBUTION OF THE PARTICLES (ROWS)
              Process row      Number of particles         Number of matrix rows
                        0                        1                            -1
                      Sum                        1                            -1

 DISTRIBUTION OF THE PARTICLES (COLUMNS)
              Process col      Number of particles      Number of matrix columns
                        0                        1                            -1
                      Sum                        1                            -1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                  7
              Total number of matrix elements:                              1183
              Average number of particle pairs:                                7
              Maximum number of particle pairs:                                7
              Average number of matrix element:                             1183
              Maximum number of matrix elements:                            1183


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      1
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                     179
              Maximum number of matrix elements per CPU:                     179

 Number of electrons:                                                          4
 Number of occupied orbitals:                                                  2
 Number of molecular orbitals:                                                 2

 Number of orbital functions:                                                 13
 Number of independent orbital functions:                                     13

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Si

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       4.00
    Total number of electrons                                              14.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 2.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.191310                      -3.618313869735
                          2        0.731569E-01                  -3.691159009622
                          3        0.405574E-02                  -3.699900512584
                          4        0.328704E-02                  -3.699908407293
                          5        0.320845E-02                  -3.699909118998
                          6        0.316809E-02                  -3.699909477757
                          7        0.331859E-05                  -3.699923449535
                          8        0.110258E-06                  -3.699923449550

 Energy components [Hartree]           Total Energy ::           -3.699923449550
                                        Band Energy ::           -1.012729790251
                                     Kinetic Energy ::            1.397012768229
                                   Potential Energy ::           -5.096936217779
                                      Virial (-V/T) ::            3.648453567279
                                        Core Energy ::           -5.703543362687
                                          XC Energy ::           -0.980691562795
                                     Coulomb Energy ::            2.984311475932
                       Total Pseudopotential Energy ::           -7.145739758818
                       Local Pseudopotential Energy ::           -7.987908627736
                    Nonlocal Pseudopotential Energy ::            0.842168868918
                                        Confinement ::            0.451836279031

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.378230          -10.292155

                       1     1          2.000      -0.128135           -3.486734

 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                            4                 3.957                        1.011


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998453719        0.0001546281
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036805695
  Total charge density g-space grids:          -0.0036805695

443
     1 P_Mix/Diag. 0.40E+00    0.0     0.74330726        -3.7598777522 -3.76E+00
444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998298977        0.0001701023
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036650953
  Total charge density g-space grids:          -0.0036650953

     2 P_Mix/Diag. 0.40E+00    0.0     1.18951813        -3.7551065407  4.77E-03

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998185871        0.0001814129
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036537847
  Total charge density g-space grids:          -0.0036537847

     3 P_Mix/Diag. 0.40E+00    0.0     1.03914579        -3.7542350804  8.71E-04

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998001829        0.0001998171
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036353805
  Total charge density g-space grids:          -0.0036353805

     4 P_Mix/Diag. 0.40E+00    0.0     0.95382681        -3.7545873699 -3.52E-04

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998094390        0.0001905610
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036446366
  Total charge density g-space grids:          -0.0036446366

     5 P_Mix/Diag. 0.40E+00    0.0     1.37569841        -3.7533070792  1.28E-03

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998069558        0.0001930442
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036421534
  Total charge density g-space grids:          -0.0036421534

     6 P_Mix/Diag. 0.40E+00    0.0     1.12741826        -3.7529837978  3.23E-04

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9997958309        0.0002041691
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036310285
  Total charge density g-space grids:          -0.0036310285

     7 P_Mix/Diag. 0.40E+00    0.0     1.15161657        -3.7530998000 -1.16E-04

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998057832        0.0001942168
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036409808
  Total charge density g-space grids:          -0.0036409808

     8 P_Mix/Diag. 0.40E+00    0.0     1.45034931        -3.7527369992  3.63E-04

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998041569        0.0001958431
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036393545
  Total charge density g-space grids:          -0.0036393545

     9 P_Mix/Diag. 0.40E+00    0.0     1.36631042        -3.7526472894  8.97E-05

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9997974009        0.0002025991
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036325985
  Total charge density g-space grids:          -0.0036325985

    10 P_Mix/Diag. 0.40E+00    0.0     1.39188371        -3.7526864466 -3.92E-05

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998036646        0.0001963354
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036388623
  Total charge density g-space grids:          -0.0036388623

    11 P_Mix/Diag. 0.40E+00    0.0     1.48454520        -3.7525790168  1.07E-04

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998026634        0.0001973366
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036378611
  Total charge density g-space grids:          -0.0036378611

    12 P_Mix/Diag. 0.40E+00    0.0     1.46699629        -3.7525600544  1.90E-05

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9997993622        0.0002006378
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036345599
  Total charge density g-space grids:          -0.0036345599

    13 P_Mix/Diag. 0.40E+00    0.0     1.47401665        -3.7525706048 -1.06E-05

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998024206        0.0001975794
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036376183
  Total charge density g-space grids:          -0.0036376183

    14 P_Mix/Diag. 0.40E+00    0.0     1.49441097        -3.7525436783  2.69E-05

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998019331        0.0001980669
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036371308
  Total charge density g-space grids:          -0.0036371308

    15 P_Mix/Diag. 0.40E+00    0.0     1.49133752        -3.7525402694  3.41E-06

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998004793        0.0001995207
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036356769
  Total charge density g-space grids:          -0.0036356769

    16 P_Mix/Diag. 0.40E+00    0.0     1.49258154        -3.7525428101 -2.54E-06

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998018428        0.0001981572
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036370405
  Total charge density g-space grids:          -0.0036370405

    17 P_Mix/Diag. 0.40E+00    0.0     1.49656558        -3.7525367060  6.10E-06

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998016258        0.0001983742
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036368234
  Total charge density g-space grids:          -0.0036368234

    18 P_Mix/Diag. 0.40E+00    0.0     1.49604940        -3.7525361018  6.04E-07

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998010009        0.0001989991
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036361986
  Total charge density g-space grids:          -0.0036361986

    19 P_Mix/Diag. 0.40E+00    0.0     1.49623705        -3.7525366433 -5.41E-07

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998015931        0.0001984069
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036367908
  Total charge density g-space grids:          -0.0036367908

    20 P_Mix/Diag. 0.40E+00    0.0     1.49699133        -3.7525353383  1.31E-06

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014991        0.0001985009
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366968
  Total charge density g-space grids:          -0.0036366968

    21 P_Mix/Diag. 0.40E+00    0.0     1.49690779        -3.7525352237  1.15E-07

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998012315        0.0001987685
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036364292
  Total charge density g-space grids:          -0.0036364292

    22 P_Mix/Diag. 0.40E+00    0.0     1.49693294        -3.7525353226 -9.89E-08

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014867        0.0001985133
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366843
  Total charge density g-space grids:          -0.0036366843

    23 P_Mix/Diag. 0.40E+00    0.0     1.49707325        -3.7525350595  2.63E-07

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014463        0.0001985537
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366439
  Total charge density g-space grids:          -0.0036366439

    24 P_Mix/Diag. 0.40E+00    0.0     1.49706111        -3.7525350347  2.47E-08

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998013317        0.0001986683
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036365293
  Total charge density g-space grids:          -0.0036365293

    25 P_Mix/Diag. 0.40E+00    0.0     1.49706396        -3.7525350476 -1.28E-08

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014413        0.0001985587
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366389
  Total charge density g-space grids:          -0.0036366389

    26 P_Mix/Diag. 0.40E+00    0.0     1.49708921        -3.7525349993  4.83E-08

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014240        0.0001985760
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366216
  Total charge density g-space grids:          -0.0036366216

    27 P_Mix/Diag. 0.40E+00    0.0     1.49708809        -3.7525349930  6.32E-09

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998013749        0.0001986251
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036365725
  Total charge density g-space grids:          -0.0036365725

    28 P_Mix/Diag. 0.40E+00    0.0     1.49708833        -3.7525349923  6.12E-10

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014219        0.0001985781
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366195
  Total charge density g-space grids:          -0.0036366195

    29 P_Mix/Diag. 0.40E+00    0.0     1.49709250        -3.7525349853  7.02E-09

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014145        0.0001985855
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366121
  Total charge density g-space grids:          -0.0036366121

    30 P_Mix/Diag. 0.40E+00    0.0     1.49709272        -3.7525349834  1.91E-09

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998013934        0.0001986066
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036365911
  Total charge density g-space grids:          -0.0036365911

    31 P_Mix/Diag. 0.40E+00    0.0     1.49709273        -3.7525349820  1.45E-09

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014136        0.0001985864
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366112
  Total charge density g-space grids:          -0.0036366112

    32 P_Mix/Diag. 0.40E+00    0.0     1.49709325        -3.7525349818  1.69E-10

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014104        0.0001985896
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366081
  Total charge density g-space grids:          -0.0036366081

    33 P_Mix/Diag. 0.40E+00    0.0     1.49709346        -3.7525349811  6.57E-10

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014014        0.0001985986
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036365990
  Total charge density g-space grids:          -0.0036365990

    34 P_Mix/Diag. 0.40E+00    0.0     1.49709347        -3.7525349803  8.42E-10

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014100        0.0001985900
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366077
  Total charge density g-space grids:          -0.0036366077

    35 P_Mix/Diag. 0.40E+00    0.0     1.49709345        -3.7525349808 -5.07E-10

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014087        0.0001985913
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366063
  Total charge density g-space grids:          -0.0036366063

    36 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349805  2.46E-10

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014048        0.0001985952
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366025
  Total charge density g-space grids:          -0.0036366025

    37 P_Mix/Diag. 0.40E+00    0.0     1.49709357        -3.7525349802  3.98E-10

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014085        0.0001985915
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366062
  Total charge density g-space grids:          -0.0036366062

    38 P_Mix/Diag. 0.40E+00    0.0     1.49709351        -3.7525349805 -3.34E-10

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014079        0.0001985921
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366056
  Total charge density g-space grids:          -0.0036366056

    39 P_Mix/Diag. 0.40E+00    0.0     1.49709357        -3.7525349804  9.75E-11

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014063        0.0001985937
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366039
  Total charge density g-space grids:          -0.0036366039

    40 P_Mix/Diag. 0.40E+00    0.0     1.49709357        -3.7525349802  1.76E-10

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014079        0.0001985921
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366055
  Total charge density g-space grids:          -0.0036366055

    41 P_Mix/Diag. 0.40E+00    0.0     1.49709354        -3.7525349804 -1.66E-10

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014076        0.0001985924
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366053
  Total charge density g-space grids:          -0.0036366053

    42 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349803  3.98E-11

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014069        0.0001985931
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366045
  Total charge density g-space grids:          -0.0036366045

    43 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349803  7.62E-11

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014076        0.0001985924
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366052
  Total charge density g-space grids:          -0.0036366052

    44 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -7.57E-11

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014075        0.0001985925
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366051
  Total charge density g-space grids:          -0.0036366051

    45 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349803  1.66E-11

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014072        0.0001985928
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366048
  Total charge density g-space grids:          -0.0036366048

    46 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349803  3.27E-11

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014075        0.0001985925
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366051
  Total charge density g-space grids:          -0.0036366051

    47 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -3.33E-11

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366051
  Total charge density g-space grids:          -0.0036366051

    48 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349803  6.99E-12

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014073        0.0001985927
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366049
  Total charge density g-space grids:          -0.0036366049

    49 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349803  1.40E-11

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366051
  Total charge density g-space grids:          -0.0036366051

    50 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -1.44E-11

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    51 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  2.97E-12

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    52 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  5.98E-12

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    53 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -6.22E-12

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    54 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.27E-12

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    55 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  2.56E-12

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    56 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -2.67E-12

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    57 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  5.41E-13

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    58 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.10E-12

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    59 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -1.14E-12

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    60 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  2.31E-13

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    61 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  4.69E-13

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    62 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -4.90E-13

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    63 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  9.86E-14

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    64 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  2.01E-13

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    65 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -2.10E-13

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    66 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  4.26E-14

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    67 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  8.62E-14

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    68 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -8.97E-14

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    69 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.78E-14

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    70 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  3.69E-14

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    71 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -3.86E-14

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    72 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  7.99E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    73 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.60E-14

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    74 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -1.73E-14

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    75 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  5.33E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    76 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  4.44E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    77 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -6.66E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    78 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.78E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    79 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  2.66E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    80 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -2.66E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    81 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  8.88E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    82 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.78E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    83 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -2.22E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    84 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  4.44E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    85 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  8.88E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    86 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -8.88E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    87 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -8.88E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    88 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  4.44E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    89 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.33E-15

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    90 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  0.00E+00

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    91 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -4.44E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    92 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -4.44E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    93 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  0.00E+00

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    94 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  8.88E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    95 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -8.88E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    96 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  4.44E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    97 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  0.00E+00

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    98 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -4.44E-16

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

    99 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  0.00E+00

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

   100 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -4.44E-16

  *** SCF run NOT converged ***


  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:                -10.25799242814102
  Core Hamiltonian energy:                                      1.92653566196091
  Hartree energy:                                               5.54684889362145
  Exchange-correlation energy:                                 -0.96792710775123

  Total energy:                                                -3.75253498030989


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     Si       1          4.000000                 -0.000000
 # Total charge                  4.000000                 -0.000000


 !-----------------------------------------------------------------------------!
                           Hirschfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       Si     1       4.000          3.432                          0.568

  Total Charge                                                             0.568
 !-----------------------------------------------------------------------------!

  Trace(PS):                                    4.0000000000
  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):               -3.731585307966530


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                      CPU                  ACC      ACC%
 number of processed stacks                   101                    0       0.0
 matmuls inhomo. stacks                         0                    0       0.0
 matmuls total                                101                    0       0.0
 flops  13 x   13 x    2                    68276                    0       0.0
 flops total                                68276                    0       0.0
 marketing flops                            68276
 -------------------------------------------------------------------------------

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:            311          cutoff [a.u.]           25.00
 count for grid        2:            332          cutoff [a.u.]            8.33
 total gridlevel count  :            643

 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
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 ROUTINE             CALLS  TOT TIME [s]  AVE VOLUME [Bytes]  PERFORMANCE [MB/s]
 MP_Group                3         0.000
1309 1310
 MP_Bcast              102         0.000                  4.                1.73
 MP_Allreduce         1170         0.001                  8.               16.41
1311
 MP_Sync                 2         0.000
1312
 MP_Alltoall          2316         0.001                522.              913.21
1313
 MP_Wait              2424         0.001
1314 1315
 MP_ISend              808         0.001                228.              130.96
 MP_IRecv              808         0.000                228.              426.33
1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386
 MP_Memory            2424         0.001
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 -                                                                             -
 -                           R E F E R E N C E S                               -
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 CP2K version 2.6.2, the CP2K developers group (2015).
 CP2K is freely available from http://www.cp2k.org/ .

 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. 
 PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). 
 Sparse matrix multiplication: The distributed block-compressed sparse
 row library.
 http://dx.doi.org/10.1016/j.parco.2014.03.012


 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. 
 WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). 
 CP2K: atomistic simulations of condensed matter systems.
 http://dx.doi.org/10.1002/wcms.1159


 Krack, M. 
 THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). 
 Pseudopotentials for H to Kr optimized for gradient-corrected
 exchange-correlation functionals.
 http://dx.doi.org/10.1007/s00214-005-0655-y


 VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
 Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). 
 QUICKSTEP: Fast and accurate density functional calculations using a
 mixed Gaussian and plane waves approach.
 http://dx.doi.org/10.1016/j.cpc.2004.12.014


 Frigo, M; Johnson, SG. 
 PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). 
 The design and implementation of FFTW3.
 http://dx.doi.org/10.1109/JPROC.2004.840301


 Hartwigsen, C; Goedecker, S; Hutter, J. 
 PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). 
 Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
 http://dx.doi.org/10.1103/PhysRevB.58.3641


 Lippert, G; Hutter, J; Parrinello, M. 
 MOLECULAR PHYSICS, 92 (3), 477-487 (1997). 
 A hybrid Gaussian and plane wave density functional scheme.
 http://dx.doi.org/10.1080/002689797170220


 Goedecker, S; Teter, M; Hutter, J. 
 PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). 
 Separable dual-space Gaussian pseudopotentials.
 http://dx.doi.org/10.1103/PhysRevB.54.1703


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 -                                T I M I N G                                  -
 -                                                                             -
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 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424
 CP2K                                 1  1.0    0.002    0.002    0.587    0.587
 qs_forces                            1  2.0    0.000    0.000    0.561    0.561
 qs_energies_scf                      1  3.0    0.000    0.000    0.557    0.557
 scf_env_do_scf                       1  4.0    0.000    0.000    0.541    0.541
 scf_env_do_scf_inner_loop          100  5.0    0.007    0.007    0.541    0.541
 rebuild_ks_matrix                  101  7.0    0.000    0.000    0.284    0.284
 qs_ks_build_kohn_sham_matrix       101  8.0    0.008    0.008    0.284    0.284
 qs_ks_update_qs_env                100  6.0    0.001    0.001    0.283    0.283
 fft_wrap_pw1pw2                    607 10.0    0.002    0.002    0.168    0.168
 fft_wrap_pw1pw2_30                 405 10.7    0.009    0.009    0.154    0.154
 qs_rho_update_rho                  101  6.0    0.000    0.000    0.149    0.149
 calculate_rho_elec                 101  7.0    0.057    0.057    0.149    0.149
 sum_up_and_integrate               101  9.0    0.002    0.002    0.133    0.133
 integrate_v_rspace                 101 10.0    0.076    0.076    0.130    0.130
 fft3d_s                            608 12.0    0.103    0.103    0.114    0.114
 density_rs2pw                      101  8.0    0.001    0.001    0.090    0.090
 qs_vxc_create                      101  9.0    0.001    0.001    0.078    0.078
 xc_vxc_pw_create                   101 10.0    0.009    0.009    0.077    0.077
 xc_rho_set_and_dset_create         101 11.0    0.001    0.001    0.068    0.068
 xc_functional_eval                 101 12.0    0.065    0.065    0.065    0.065
 calculate_dm_sparse                100  6.0    0.000    0.000    0.055    0.055
 cp_dbcsr_plus_fm_fm_t_native       101  7.0    0.001    0.001    0.055    0.055
 potential_pw2rs                    101 11.0    0.001    0.001    0.049    0.049
 dbcsr_mm_cannon_multiply           101  8.0    0.004    0.004    0.041    0.041
 quickstep_create_force_env           1  2.0    0.000    0.000    0.023    0.023
 dbcsr_complete_redistribute        302  9.0    0.010    0.010    0.023    0.023
 copy_dbcsr_to_fm                   400  7.0    0.003    0.003    0.022    0.022
 pw_gather_s                        304 12.0    0.022    0.022    0.022    0.022
 pw_poisson_solve                   101  9.0    0.016    0.016    0.021    0.021
 pw_scatter_s                       303 12.0    0.020    0.020    0.020    0.020
 qs_diis_b_step                      99  6.0    0.001    0.001    0.017    0.017
 eigensolver                        100  6.0    0.000    0.000    0.014    0.014
 create_qs_kind_set                   1  3.0    0.000    0.000    0.014    0.014
 read_qs_kind                         1  4.0    0.008    0.008    0.014    0.014
 pw_copy                            606 10.8    0.013    0.013    0.013    0.013
 dbcsr_finalize                     726 10.0    0.002    0.002    0.012    0.012
 dbcsr_make_images                  202  9.0    0.000    0.000    0.012    0.012
 make_images                        202 10.0    0.002    0.002    0.012    0.012
1425 1426
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1427
  **** **** ******  **  PROGRAM ENDED AT                 2016-04-19 13:06:31.584
1428 1429
 ***** ** ***  *** **   PROGRAM RAN ON                       lauri-Lenovo-Z50-70
 **    ****   ******    PROGRAM RAN BY                                     lauri
1430 1431 1432 1433
 ***** **    ** ** **   PROGRAM PROCESS ID                                 10648
  **** **  *******  **  PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
                                           ab-base/parsers/cp2k/test/unittests/c
                                           p2k_2.6.2/XC_functional/lda