mirror of https://github.com/abinit/abinit.git
96 lines
3.7 KiB
Plaintext
96 lines
3.7 KiB
Plaintext
# Crystalline aluminum : conventional cell, comparison with the primitive cell results
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# Test of parallelism with downsampling of a conventional cell
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ndtset 5
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#ndtset 9 # Select this line for the full set. Not activated by default for CPU time reason.
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jdtset 11 21 22 23 24 25 26 27 28
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chkprim 0
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#Definition of the k-point grid
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ngkpt 3*4 # This is a 4x4x4 grid, based on the conventional cell vectors
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nshiftk 1 shiftk 0.0 0.0 0.0
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#k-point downsampling for Fock operator
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fockdownsampling21 0 0 0 # 1 kpt is left (BCC sampling of BZ)
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fockdownsampling22 -2 -2 2 # 2 kpts are left (BCC sampling of BZ)
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fockdownsampling23 -2 2 2 # 4 kpts are left, however with broken symmetry. Nevertheless ABINIT will just do the calculation.
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fockdownsampling24 3*-2 # 4 kpts are left (FCC sampling of BZ)
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fockdownsampling25 3*2 # 8 kpts are left
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fockdownsampling26 -1 -1 1 # 16 kpts are left (BCC sampling of BZ)
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fockdownsampling27 3*-1 # 32 kpts are left (FCC sampling of BZ)
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fockdownsampling28 3*1 # 64 kpts are left (full set)
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nstep 15 # Maximal number of SCF cycles
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toldfe 1.0d-8 # Will stop when, twice in a row, the difference
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#DATASET 11 LDA (the pseudopotential for Al is with LDA)
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#DATASET 2? PBE0
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ixc2? 41
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getwfk2? 11
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#Definition of occupation numbers
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occopt 7
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tsmear 0.04
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#Definition of the unit cell
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acell 3*7.60 # This is equivalent to 7.60 7.60 7.60
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#Definition of the atom types
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ntypat 1 # There is only one type of atom
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znucl 13 # The keyword "znucl" refers to the atomic number of the
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# possible type(s) of atom. The pseudopotential(s)
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# mentioned in the "files" file must correspond
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# to the type(s) of atom. Here, the only type is Aluminum
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#Definition of the atoms
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natom 4 # There is only one atom per cell
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typat 4*1 # This atom is of type 1, that is, Aluminum
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xred # This keyword indicate that the location of the atoms
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# will follow, one triplet of number for each atom
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0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1.
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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#Definition of the planewave basis set
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ecut 6.0 # Maximal kinetic energy cut-off, in Hartree
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosGTH_pwteter/13al.pspgth"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% [paral_info]
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#%% nprocs_to_test = 1, 2, 4, 10
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#%% max_nprocs = 10
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#%% [NCPU_1]
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#%% files_to_test = t09_MPI1.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [NCPU_2]
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#%% files_to_test = t09_MPI2.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [NCPU_4]
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#%% files_to_test = t09_MPI4.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [NCPU_10]
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#%% files_to_test = t09_MPI10.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [extra_info]
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#%% authors = X. Gonze
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#%% keywords =
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#%% description =
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#%% Crystalline aluminum, conventional cell. Test of downsampling for PBE0.
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#%% Examine grids whose density of points increase by steps of 2.
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#%% Results for the full set (including datasets 24 to 27, not allowed by default)
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#%% etotal22 -8.4795130935E+00
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#%% etotal23 -8.3994691038E+00
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#%% etotal24 -8.2706392613E+00
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#%% etotal25 -8.3398116419E+00
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#%% etotal26 -8.3799857985E+00
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#%% etotal27 -8.3581360592E+00
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#%% etotal28 -8.3742420892E+00
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#%% Note that dataset 23 corresponds to a non-symmetris 4 point grid. So, it is not expected to perform well,
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#%% but is included for testing purposes only.
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#%% Interestingly, the dataset 25 performs apparently better than the dataset 26.
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#%%<END TEST_INFO>
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