Benchmark-suite

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Installation

The Benchmark-suite is now part of the test-suite.

Follow the instructions to install the test-suite.

Database download

Now it is time to download all databases. This can be easily done using the -d option

%./driver.pl -d all -m bench

This download can take several hours.

Available tests

The list of tests can be done using the -l option:

%./driver.pl -l -m bench
%./driver.pl -l -m bench 
%
%Available test materials/systems: 
%[YAMBO]    AGNR
%           chevron-poly
%           cobalt


Note that you can add a TEST to -l to list the specific inputs of that test. For example

%>./driver.pl -l AGNR -m bench 
%
%Available input files for AGNR are:  yambo_gw.in

Systems

chevron-poly LARGE SCALE

    bravais-lattice index     =            8
    lattice parameter (alat)  =      32.1136  a.u.
    unit-cell volume          =   84780.0096 (a.u.)^3
    number of atoms/cell      =          136
    number of atomic types    =            2
    number of electrons       =       388.00
    number of Kohn-Sham states=          194
    kinetic-energy cutoff     =      45.0000  Ry
    charge density cutoff     =     180.0000  Ry
    convergence threshold     =      1.0E-08
    mixing beta               =       0.3000
    number of iterations used =            8  plain     mixing
    Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
    EXX-fraction              =        0.00
    crystal axes: (cart. coord. in units of alat)
              a(1) = (   1.000000   0.000000   0.000000 )
              a(2) = (   0.000000   2.055201   0.000000 )
              a(3) = (   0.000000   0.000000   1.245577 )
    reciprocal axes: (cart. coord. in units 2 pi/alat)
              b(1) = (  1.000000  0.000000  0.000000 )
              b(2) = (  0.000000  0.486570  0.000000 )
              b(3) = (  0.000000  0.000000  0.802841 )
    sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
    Min         237     237     60                27011    27011    3512
    Max         238     238     61                27017    27017    3521
    Sum       30357   30357   7795              3457819  3457819  450349
    Dense  grid:  3457819 G-vectors     FFT dimensions: ( 140, 288, 176)
    number of k points=     8
    number of bands=     1200
Size of GW calc     :
    EXXRLvcs=    40    Ry
    BndsRnXp=     1 | 1000 |
    NGsBlkXp=     6    Ry
    PPAPntXp=    16    eV
    GbndRnge=     1 | 1000 |
    QPkrange=     1 |  2|  190| 205|

AGNR SMALL SCALE

    bravais-lattice index     =            8
    lattice parameter (alat)  =      60.0000  a.u.
    unit-cell volume          =    9874.3015 (a.u.)^3
    number of atoms/cell      =           18
    number of atomic types    =            2
    number of electrons       =        60.00
    number of Kohn-Sham states=           30
    kinetic-energy cutoff     =      45.0000  Ry
    charge density cutoff     =     180.0000  Ry
    convergence threshold     =      1.0E-08
    mixing beta               =       0.3000
    number of iterations used =            8  plain     mixing
    Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)
    crystal axes: (cart. coord. in units of alat)
              a(1) = (   1.000000   0.000000   0.000000 )
              a(2) = (   0.000000   0.340000   0.000000 )
              a(3) = (   0.000000   0.000000   0.134454 )
    reciprocal axes: (cart. coord. in units 2 pi/alat)
              b(1) = (  1.000000  0.000000  0.000000 )
              b(2) = (  0.000000  2.941176  0.000000 )
              b(3) = (  0.000000  0.000000  7.437488 )
    sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
    Min         486     486    134                11189    11189    1644
    Max         488     488    136                11190    11190    1645
    Sum       17531   17531   4877               402821   402821   59195
    Dense  grid:   402821 G-vectors     FFT dimensions: ( 270,  90,  36)
    number of k points=    32
    number of bands=      512
Size of GW calc     :
    EXXRLvcs=    45    Ry
    BndsRnXp=     1 | 128 |
    NGsBlkXp=     4    Ry
    PPAPntXp=    20    eV
    GbndRnge=     1 | 128 |
    QPkrange=     1 |  1  |  29| 32|

Cobalt SMALL SCALE

    bravais-lattice index     =            4
    lattice parameter (alat)  =       4.5876  a.u.
    unit-cell volume          =     136.5437 (a.u.)^3
    number of atoms/cell      =            2
    number of atomic types    =            1
    number of electrons       =        34.00
    number of Kohn-Sham states=           21
    kinetic-energy cutoff     =      75.0000  Ry
    charge density cutoff     =     300.0000  Ry
    convergence threshold     =      1.0E-08
    mixing beta               =       0.3000
    number of iterations used =            8  plain     mixing
    Exchange-correlation      = PZ ( 1  1  0  0 0 0)
    crystal axes: (cart. coord. in units of alat)
              a(1) = (   1.000000   0.000000   0.000000 )
              a(2) = (  -0.500000   0.866025   0.000000 )
              a(3) = (   0.000000   0.000000   1.632993 )
    reciprocal axes: (cart. coord. in units 2 pi/alat)
              b(1) = (  1.000000  0.577350  0.000000 )
              b(2) = (  0.000000  1.154701  0.000000 )
              b(3) = (  0.000000  0.000000  0.612372 )
    sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
    Min          54      54     15                 1498     1498     245
    Max          55      55     16                 1505     1505     252
    Sum         433     433    127                12005    12005    1985
    Dense  grid:    12005 G-vectors     FFT dimensions: (  25,  25,  45)
    number of k points=   190  (12 12 8)
    number of bands=      100
Size of GW calc     :
    EXXRLvcs=    75    Ry
    BndsRnXp=     1 | 100 |
    NGsBlkXp=    70    Ry
    PPAPntXp=     8    eV
    GbndRnge=     1 | 104 |
    QPkrange=     1 |  8  |   9| 32|