mirror of https://github.com/abinit/abinit.git
90 lines
3.6 KiB
Plaintext
90 lines
3.6 KiB
Plaintext
# Added by runtests.py
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output_file = "t22.abo"
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indata_prefix = "t22i"
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outdata_prefix = "t22o"
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tmpdata_prefix = "t22t"
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# end runtests.py section
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# -----------------------------------------------------
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# - Input file for Abinit -
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# - Testing temperature-dependent libxc functionals -
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# - on crystalline aluminum -
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# - Several XC functionals -
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# - Several electronic temperatures -
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# -----------------------------------------------------
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# 1- Datasets: functionals, temperatures
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# -----------------------------------------------------
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ndtset 7
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ixc1 -259 occopt1 3 tsmear1 1000. K # LDA KSDT, at 1000K (Fermi-Dirac occ. scheme)
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ixc2 -259 occopt2 3 tsmear2 5000. K # LDA KSDT, at 5000K (Fermi-Dirac occ. scheme)
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ixc3 -259 occopt3 4 tphysel3 5000. K # LDA KSDT, at 5000K (Gaussian occ. scheme)
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ixc4 -577 occopt4 3 tsmear4 1000. K # LDA GDSMFB, at 1000K (Fermi-Dirac occ. scheme)
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ixc5 -577 occopt5 3 tsmear5 5000. K # LDA GDSMFB, at 5000K (Fermi-Dirac occ. scheme)
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ixc6 -318 occopt6 3 tsmear6 1000. K # LDA CORRKSDT, at 1000K (Fermi-Dirac occ. scheme)
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ixc7 -318 occopt7 3 tsmear7 5000. K # LDA CORRKSDT, at 5000K (Fermi-Dirac occ. scheme)
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# 2- Unit cell
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# -----------------------------------------------------
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acell 3*7.60 # Cell sizes in Bohr
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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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ntypat 1 # There is only one type of atom
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znucl 13 # Atomic number of the type of atom; here Aluminum
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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, Aluminum
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xred 0.0 0.0 0.0 # Reduced coordinates of atom 1
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nsym 0 # We use all spacial symmetries
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# 3- Electronic states
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# -----------------------------------------------------
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nband 6 # Number of electronic bands per cell
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occopt 3 # Fermi-Dirac occupation scheme
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tsmear 0.04 # Smearing temperature for occupation scheme
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# 4- K-points sampling
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# -----------------------------------------------------
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ngkpt 3*2 # This is a 2x2x2 FCC grid, based on the primitive vectors
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nshiftk 4 # We use 4 shifted grids (to improve sampling efficiency)
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shiftk 0.0 0.0 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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0.5 0.5 0.0
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# 5- Convergence parameters
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# -----------------------------------------------------
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ecut 6. # Energy cut-off of the PW basis, in Hartree
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pawecutdg 10. # Energy cut-off of the PAW density PW basis, in Hartree
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nstep 20 # Maximal number of SCF cycles
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toldfe 1.0d-8 # Total energy difference to achieve
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# 6- Options for output
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# -----------------------------------------------------
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prtdos 0 prtwf 0 prtden 0 prtgsr 0 # Do no output useless files
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prtwf1 1 getwfk1 0 # Dataset 1: output wave-functions
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getwfk 1 # Other datasets: read wave-functions of dataset 1
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# 7- Pseudopotentials
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# -----------------------------------------------------
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_paw_pw_std/Al.xml"
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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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#%% t22.abo, tolnlines= 0, tolabs= 0.000, tolrel= 0.000, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = M. Torrent
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#%% keywords = PAW, libxc
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#%% description =
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#%% Crystalline aluminum, primitive cell.
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#%% Testing temperature-dependent libxc functionals.
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#%% Several XC functionals, several electronic temperatures.
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#%%<END TEST_INFO>
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