mirror of https://github.com/abinit/abinit.git
95 lines
3.2 KiB
Plaintext
95 lines
3.2 KiB
Plaintext
#Test the use of a double loop, up to a dataset number that is beyond 1000 (last one is 1022).
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# Computation of the band structure.
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# First, a SCF density computation, then a non-SCF band structure calculation.
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ndtset 204
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udtset 102 2
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# Translate the atoms from one dataset to the next one
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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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1/4 1/4 1/4 # Triplet giving the REDUCED coordinate of atom 2.
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xred+? 6*0.0001
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chksymtnons 0
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#Definition of the planewave basis set
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ecut 4.0
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#ecut:? 4.0 # Starting kinetic energy cut-off, in Hartree
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#ecut+? 0.1 # Increment of kinetic energy cut-off, in Hartree
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getwfk11 0
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getwfk -2
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#Dataset 1 : usual self-consistent calculation
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kptopt?1 1 # Option for the automatic generation of k points,
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# taking into account the symmetry
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nshiftk?1 4
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shiftk?1 0.5 0.5 0.5 # These shifts will be the same for all grids
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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ngkpt?1 1 1 1
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prtden?1 1 # Print the density, for use by dataset 2
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toldfe?1 1.0d-6 # This value is way too large for most realistic studies of materials
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#Dataset 2 : the band structure
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iscf?2 -2
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getden?2 -1
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kptopt?2 -1
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nband?2 8
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ndivk?2 2 # 2 divisions of the segment
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kptbounds?2 0.5 0.0 0.0 # L point
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0.0 0.0 0.0 # Gamma point
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tolwfr?2 1.0d-12
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enunit?2 1 # Will output the eigenenergies in eV
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#Definition of the unit cell
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acell 3*10.217 # This is equivalent to 10.217 10.217 10.217
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rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
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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 atom types
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ntypat 1 # There is only one type of atom
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znucl 14 # 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 Silicon.
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#Definition of the atoms
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natom 2 # There are two atoms
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typat 1 1 # They both are of type 1, that is, Silicon.
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#Definition of the SCF procedure
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nstep 10 # Maximal number of SCF cycles
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diemac 12.0 # Although this is not mandatory, it is worth to
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# precondition the SCF cycle. The model dielectric
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# function used as the standard preconditioner
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# is described in the "dielng" input variable section.
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# Here, we follow the prescription for bulk silicon.
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#timopt 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.pspnc"
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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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#%% files_to_test =
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#%% t34.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options =
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords =
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#%% description =
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#%% Crystalline silicon. Diamond structure.
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#%% Quick test of the use of datasets with a numbering beyond 1000 (the last one is 1022).
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#%% (Tests 35-40 are for response-function)
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#%%<END TEST_INFO>
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