mirror of https://github.com/abinit/abinit.git
73 lines
2.1 KiB
Plaintext
73 lines
2.1 KiB
Plaintext
ndtset 2
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# Silicon structure
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acell 10.263 10.263 10.263
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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 2
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xred 0.00 0.00 0.00
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0.25 0.25 0.25
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ntypat 1
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typat 1 1
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znucl 14.00
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symmorphi 0
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# enforce calculation of forces at each SCF step
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optforces 1
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# Plane wave basis
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ecut 4.00 #low ecut since this is a sample case
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#paw variables
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pawecutdg 16.0
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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
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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-10 #Tolerance for convergence
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nband1 5
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prtden1 1
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diemac1 12.0 #Preconditioner for scf
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kptopt1 1
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istwfk1 3*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 1 #Prints UNK files (for plotting the Wannier functions)
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_paw_pw_std/Si.xml"
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [shell]
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#%% pre_commands = iw_cp wannier90.win tw90_2o_DS2_w90.win
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#%% [files]
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#%% files_to_test =
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#%% tw90_2.abo, tolnlines=5, tolabs=6.0e-05, tolrel=1.10e+00, fld_options=-medium
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = PAW
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#%% description = Test interface with Wannier90 (PAW calculation)
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#%%<END TEST_INFO>
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