mirror of https://github.com/abinit/abinit.git
87 lines
2.0 KiB
Plaintext
87 lines
2.0 KiB
Plaintext
ndtset 2
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####################################################################
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# Dataset 1 : ground state density
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####################################################################
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nqpt1 0 #Cancel default
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ieig2rf1 0
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getwfk1 0
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rfphon1 0
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kptopt1 1
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tolvrs1 1.0d-8 # SCF stopping criterion
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####################################################################
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# Dataset 2-37 : phonon frequencies and band corrections
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####################################################################
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qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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nqpt 1
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ieig2rf 1
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smdelta 1
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esmear 0.005
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getwfk 1 # Use GS wave functions from dataset1
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kptopt 3 # Need full k-point set for finite-Q response
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rfphon 1 # Do phonon response
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tolvrs 1.0d-4 # This default is active for sets 3-10
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#####################################################################
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# COMMON VARIABLES
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#####################################################################
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nsym 1
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#k-point grid definition
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ngkpt 2 2 2
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nshiftk 4
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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#Planewave basis definition
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ecut 5
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ecutsm 0.5
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#Primitive cell definition
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acell 3*5.397917890425 angstrom
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rprim 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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#System definition
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natom 2
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ntypat 1
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znucl 14 # Si = 14
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typat 1 1
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xred 0.0 0.0 0.0
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1/4 1/4 1/4
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#methode de calcul
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nstep 20
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.pspnc"
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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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#%% t60.abo, tolnlines = 6, tolabs = 1.1e-5, tolrel = 5.0e-5, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 16
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#%% [extra_info]
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#%% authors = P. Boulanger
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#%% keywords = NC, DFPT
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#%% description =
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#%% Crystalline Silicon
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#%% Test the smearing parameter ESMEAR of the imaginary second order eigenvalues
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#%% for Q-point (0 0 0), contained in the EIGI2D files. Parameters are far from
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#%% convergence, nband=5 and nkpt=16.
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#%%<END TEST_INFO>
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