mirror of https://github.com/abinit/abinit.git
89 lines
2.6 KiB
Plaintext
89 lines
2.6 KiB
Plaintext
# Au chain
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# Dataset 1: SCF calculation for the gold chain
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# Dataset 2: Non-SCF calculation of a grid covering the whole BZ
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# At the end the transfer file for the WanT is created
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#
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ndtset 2
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##############################################
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prtden1 1
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#Definition of the k-point grid
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kptopt1 1 # Option for the automatic generation of k points
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ngkpt1 1 1 8 #
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nshiftk1 1 #
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shiftk1 0.0 0.0 0.5
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#Definition of the SCF procedure
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nstep1 35 # Maximal number of SCF cycles
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toldfe1 1.0d-6 # Will stop when, twice in a row, the difference
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# between two consecutive evaluations of total energy
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# differ by less than toldfe (in Hartree)
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###############################################
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#Definition of the k-point grid
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getden2 -1
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iscf2 -2
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kptopt2 -1 # Option for the generation of k points uniform distributed
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ndivk2 3 # into the whole BZ, including the gamma point
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kptbounds2 0 0 0
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0 0 0.75
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istwfk2 4*1
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#Definition of the SCF procedure
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nstep2 25
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tolwfr2 1.0d-12
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prtwant2 1 # Option for the generation of the WanT transfer file
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##############################################################
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#Definition of occupation numbers
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occopt 4
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tsmear 0.05
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nband 10
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#Definition of the unit cell
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acell 3*20 # This is equivalent to 20 20 20 BOHR
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rprim 1.0 0.0 0.0 #
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0.0 1.0 0.0
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0.0 0.0 0.2362
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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 79 # 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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#Definition of the atoms
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natom 1 # There is only one atom per cell
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typat 1 # This atom is of type 1, that is, Gold
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xred 0.0 0.0 0.00 # 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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#Definition of the planewave basis set
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ecut 3 # Maximal kinetic energy cut-off, in Hartree
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/79au.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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#%% t89.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = C. Morari
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#%% keywords = WanT
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#%% description =
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#%% Au linear chain. Test the output of a launch.dat file for WanT
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#%% Note: the file that is produced is not tested,
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#%% Only the usual output file of ABINIT.
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#%% Want output does not support MPI with ncpus > 1.
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#%%<END TEST_INFO>
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