mirror of https://github.com/abinit/abinit.git
100 lines
3.1 KiB
Plaintext
100 lines
3.1 KiB
Plaintext
#########################################################
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# Silane SiH4
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#########################################################
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ndtset 2
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#########################################################
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# First dataset: SCF
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#########################################################
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nstep1 200
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tolvrs1 1.0d-10
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kptopt1 1 # Option for the automatic generation of k points
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kptrlen1 20
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istwfk1 1 #Controls the form of the wavefunctions
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diemac 2
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prtden1 1 getden1 0 getwfk1 0 # Usual file handling data
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#########################################################
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# Second: Wannier90
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#########################################################
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iscf2 -2 #non self-consistent field calculation
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nstep2 0 # zero steps, it will just read the previous wave function
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tolwfr2 1.e-20 #dummy here
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getwfk2 1 # Get wavefunction of dataset 1
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getden2 1 # Get density file of dataset 1
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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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nband2 4
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#wannier90 related variables
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prtwant2 2 # keyword for a wannier90 calculation
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w90prtunk2 1 # print UNK files
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w90iniprj2 2 # initial projections are defined in wannier90.win
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#########################################################
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# Data common to all datasets
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#########################################################
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#kpoint grid
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ngkpt2 2 2 2 # 2*2*2 kpoints in the full Brillouin zone
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# we need a homogeneous grid to get the Wannier functions
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#
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nshiftk2 1
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shiftk2 0.0 0.0 0.0
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#Definition of the unit cell
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#Molecule: 9.36 in x, 7.0104 in and 0.1 in z (Bohrs)
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acell 12 12 12 #12 Bohrs
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rprim 1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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#Definition of the atom types
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ntypat 2
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znucl 14 1
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# enforce calculation of forces at each SCF step
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optforces 1
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#Definition of the atoms
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natom 5
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typat 1 2 2 2 2
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xcart
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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0.19965920E+01 0.19965920E+01 0.19965920E+01
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0.19965920E+01 -0.19965920E+01 -0.19965920E+01
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-0.19965920E+01 0.19965920E+01 -0.19965920E+01
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-0.19965920E+01 -0.19965920E+01 0.19965920E+01
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#Definition of the planewave basis set
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ecut 8 # Maximal kinetic energy cut-off, in Hartree
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# This is too low too
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_nc_sr_04_pw_std_psp8/Si.psp8, Psdj_nc_sr_04_pw_std_psp8/H.psp8"
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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 =
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#%% iw_cp tw90_3o_DS2_w90.win tw90_3o_DS2_w90.win
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#%% [files]
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#%% files_to_test =
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#%% tw90_3.abo, tolnlines= 12, tolabs= 3.00e-04, tolrel= 2.00e-02, fld_options = -medium
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#%% extra_inputs =
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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 = NC
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#%% description = Silane SiH4. Generation of Wannier functions via Wannier90 code.
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#%%<END TEST_INFO>
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