mirror of https://github.com/abinit/abinit.git
99 lines
2.1 KiB
Plaintext
99 lines
2.1 KiB
Plaintext
# Input for PAW3 tutorial
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# Mg - hexagonal structure
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#-------------------------------------------------------------------------------
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#Directories and files
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pseudos="Mg.LDA-PW-paw.xml"
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pp_dirpath="../"
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outdata_prefix="outputs/ab_Mg_test_o"
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tmpdata_prefix="outputs/ab_Mg_test"
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#-------------------------------------------------------------------------------
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#Define the different datasets
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ndtset 18 # 18 double-index datasets
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udtset 9 2 # 1st index running from 1 to 9 and the 2nd from 1 to 2
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#Cutoff variables
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ecut:? 5.0
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ecut+? 5.0
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pawecutdg 110.0
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ecutsm 0.5
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#Dataset 1
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#Ground-state run
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kptopt?1 1
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nshiftk?1 1
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shiftk?1 0.0 0.0 0.5
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ngkpt 10 10 10
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tolvrs?1 1.0d-14
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nstep?1 150
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getwfk21 11
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getwfk31 21
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getwfk41 31
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getwfk51 41
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getwfk61 51
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getwfk71 61
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getwfk81 71
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getwfk91 81
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nbdbuf?1 5
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nband?1 25
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#Dataset 2
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#Definition of the k-point grid
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#the band structure
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iscf?2 -2
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getden?2 -1
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kptopt?2 -7
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nband?2 20
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nbdbuf?2 0
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ndivk?2 6 6 6 10 6 6 6 # divisions of the 6 segments
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kptbounds?2
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0 0 1/2 # A
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1/2 0 1/2 # L
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1/3 1/3 1/2 # H
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0 0 1/2 # A
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0 0 0 # Gamma
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1/2 0 0 # M
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1/3 1/3 0 # K
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0 0 0 # Gamma
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tolwfr?2 1.0d-18
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enunit?2 0 # Will output the eigenenergies in Ha
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nstep?2 150
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#-------------------------------------------------------------------------------
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#Definition of the Unit cell
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#Definition of the unit cell (hexagonal)
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acell 2*3.20927 5.21033 angstrom
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angdeg 90 90 60
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#Definition of the atom types
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ntypat 1 # One tom type
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znucl 12 # Magnesium
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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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1/3 1/3 1/4
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2/3 2/3 3/4
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#Parameters for metals
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tsmear 0.4109804423E-02
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occopt 7
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#-------------------------------------------------------------------------------
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#Miscelaneous
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#GS convergence fix
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istwfk *1
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