mirror of https://github.com/abinit/abinit.git
68 lines
1.5 KiB
Plaintext
68 lines
1.5 KiB
Plaintext
# Input for PAW3 tutorial
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# C - diamond structure
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#-------------------------------------------------------------------------------
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#Directories and files
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pseudos="C.LDA-PW-paw.xml"
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pp_dirpath="../"
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outdata_prefix="outputs/ab_C_equi_o"
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tmpdata_prefix="outputs/ab_C_equi"
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#-------------------------------------------------------------------------------
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#Define the different datasets
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ndtset 10 # 10 datasets
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acell: 3*6.1 Bohr # The starting values of the cell parameters
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acell+ 3*0.1 Bohr # The increment of acell from one dataset to the other
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#-------------------------------------------------------------------------------
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#Convergence parameters
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#Cutoff variables
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ecut 25.0
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pawecutdg 110.0
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ecutsm 0.5
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#Definition of the k-point grid
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chksymbreak 0
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kptopt 1
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nshiftk 1
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shiftk 0.5 0.5 0.5
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ngkpt 10 10 10
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#Bands and occupations
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nband 8
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nbdbuf 4
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#SCF cycle parameters
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tolvrs 1.0d-10
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nstep 150
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#-------------------------------------------------------------------------------
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#Definition of the Unit cell
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#Definition of the unit cell
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acell 3*6.7403
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rprim
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0.5 0.5 0.0
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0.0 0.5 0.5
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0.5 0.0 0.5
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#Definition of the atom types
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ntypat 1 # One tom type
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znucl 6 # Carbon
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#Definition of the atoms
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natom 2 # 2 atoms per cell
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typat 1 1 # each of type carbon
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xred # This keyword indicates that the location of the atoms
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# will follow, one triplet of number for each atom
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0.125 0.125 0.125
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-0.125 -0.125 -0.125
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