mirror of https://github.com/abinit/abinit.git
79 lines
2.1 KiB
Plaintext
79 lines
2.1 KiB
Plaintext
## Argon crystal FCC
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ndtset 2
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# udtset 1 2
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# acell:? 12.5 12.5 12.5
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# acell+? 0.3 0.3 0.3
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acell 12.5 12.5 12.5
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rprim 0.00 0.50 0.50
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0.50 0.00 0.50
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0.50 0.50 0.00
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natom 1
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xred 0.00 0.00 0.00
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ntypat 1
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typat 1
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znucl 18.00
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# Plane wave basis
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ecut 18.00
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ecutsm 0.5
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# kpoint grid
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ngkpt 2 2 2 #grid of 2x2x2 kpoints
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#this is too low, you can increase it
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nshiftk 1 #just one shift is supported by wannier90
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shiftk 0.00 0.00 0.00 #no shift
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# Self-consistent run to get the density
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nstep1 100
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tolvrs1 1.00d-12 #Tolerance for convergence
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nband1 5
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prtden1 1
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diemac 4.0 #Preconditioner for scf
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kptopt1 1
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istwfk1 8*1 #Controls the form of the wavefunctions
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# Second: Wannier90
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iscf2 -2 #nscf run
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nstep2 0 #just read the old wave functions
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tolwfr2 1.e-10 #dummy here
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getwfk2 -1
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getden2 -1 # Usual file handling data
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prtwant2 2 # Call to Wannier90
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nband2 4
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istwfk2 8*1 #Controls the form of the wavefunctions
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kptopt2 3 # Option for the automatic generation of k points
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w90prtunk2 0 #Prints UNK files (for plotting the Wannier functions)
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w90iniprj2 1
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ixc 14 #-102
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vdw_xc2 14 #14
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# vdw_nwan2 4 0
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vdw_nfrag2 -1
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vdw_typfrag2 1
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vdw_supercell2 1 1 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "18ar.revpbe"
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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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#%% t13.abo, tolnlines = 14, tolabs = 8.0e-3, tolrel = 1.1, fld_options = -medium
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#%% [shell]
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#%% pre_commands = iw_cp t13_w90.win w90.win
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#%% [paral_info]
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#%% max_nprocs = 3
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#%% [extra_info]
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#%% authors = C. Espejo, Y. Pouillon
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#%% keywords = FAILS_IFMPI
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#%% description = Argon FCC
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#%% Test the approach of Silvestrelli to assess van der Waals interactions, combining the QHO model with Wannier functions.
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#%% references = J. Chem. Phys. 139, 054106 (2013).
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#%% topics = vdw, Wannier
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#%%<END TEST_INFO>
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