mirror of https://github.com/abinit/abinit.git
90 lines
3.7 KiB
Plaintext
90 lines
3.7 KiB
Plaintext
# Crystalline AlAs : computation of the phonon spectrum
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# initial steps: compute ground state wavefunctions accurately and the DDK
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# wavefunctions accurately
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ndtset 2
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# first dataset: accurate ground state wavefunctions
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kptopt1 1 # Automatic generation of k points, taking
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# into account all symmetries
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tolvrs1 1.0d-18 # SCF stopping criterion
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# second dataset: DDK wavefunctions, needed later for electric field
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kptopt2 2 # DDK can use only time reveral symmetry
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getwfk2 -1 # require ground state wavefunctions from previous run
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rfelfd2 2 # activate DDK perturbation
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iscf2 -3 # this is a non-self-consistent calculation
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tolwfr2 1.0D-20 # tight convergence on wavefunction residuals
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#######################################################################
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#Common input variables
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#Definition of the unit cell
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acell 3*10.61 # This is equivalent to 10.61 10.61 10.61
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rprim 0.0 0.5 0.5 # In tutorials 1 and 2, these primitive vectors
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0.5 0.0 0.5 # (to be scaled by acell) were 1 0 0 0 1 0 0 0 1
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0.5 0.5 0.0 # that is, the default.
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#Definition of the atom types
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ntypat 2 # There are two types of atom
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znucl 13 33 # The keyword "znucl" refers to the atomic number of the
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# possible type(s) of atom. The pseudopotential(s)
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# mentioned in the "files" file must correspond
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# to the type(s) of atom. Here, type 1 is the Aluminum,
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# type 2 is the Arsenic.
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#Definition of the atoms
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natom 2 # There are two atoms
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typat 1 2 # The first is of type 1 (Al), the second is of type 2 (As).
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xred 0.0 0.0 0.0
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0.25 0.25 0.25
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#Gives the number of band, explicitly (do not take the default)
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nband 4
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#Definition of the planewave basis set
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ecut 3.0 # Maximal kinetic energy cut-off, in Hartree
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#Definition of the k-point grid
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ngkpt 4 4 4
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nshiftk 4 # Use one copy of grid only (default)
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shiftk 0.0 0.0 0.5 # This gives the usual fcc Monkhorst-Pack grid
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0.0 0.5 0.0
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0.5 0.0 0.0
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0.5 0.5 0.5
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#Definition of the SCF procedure
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nstep 25 # Maximal number of SCF cycles
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diemac 9.0 # Although this is not mandatory, it is worth to
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# precondition the SCF cycle. The model dielectric
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# function used as the standard preconditioner
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# is described in the "dielng" input variable section.
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# The dielectric constant of AlAs is smaller that the one of Si (=12).
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pp_dirpath "$ABI_PSPDIR"
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pseudos "13al.981214.fhi, PseudosTM_pwteter/33as.pspnc"
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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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#%% exclude_builders = eos_gnu_13.2_serial
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#%% test_chain = trf2_1.abi, trf2_2.abi, trf2_3.abi, trf2_4.abi, trf2_5.abi, trf2_6.abi, trf2_7.abi
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#%% [shell]
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#%% post_commands = ww_cp trf2_1o_DS1_WFK trf2_2o_DS99_WFK; ww_cp trf2_1o_DS2_1WF7 trf2_2o_DS98_1WF7; ww_cp trf2_1o_DS2_1WF8 trf2_2o_DS98_1WF8; ww_cp trf2_1o_DS2_1WF9 trf2_2o_DS98_1WF9;
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#%% [files]
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#%% files_to_test =
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#%% trf2_1.abo, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = X. Gonze, J. Zwanziger
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#%% keywords = NC, DFPT
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#%% description = Crystalline AlAs : computation of the phonon spectrum
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#%%<END TEST_INFO>
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