mirror of https://github.com/abinit/abinit.git
108 lines
2.5 KiB
Plaintext
108 lines
2.5 KiB
Plaintext
# Aluminum molecule, treated with varying occupation numbers
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# Compare finite differences to analytical derivatives
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# Do not use a very high precision for the finite differences
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ndtset 5
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ixc 11
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#GS at k
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prtden1 1
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#GS at k+q
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getden2 1
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getwfk2 1
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iscf2 -2
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nqpt2 1
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qpt2 0.0 0.0 0.5
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tolwfr2 1.0d-26
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#Specific to the RF dataset
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rfphon3 1
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rfatpol 2 2
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rfdir 1 0 0
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nqpt3 1
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qpt3 0.0 0.0 0.5
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getwfk3 1
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getwfq3 2
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diemix3 0.35
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diemac3 1.0
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toldfe3 1.0d-10
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nstep3 10
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#Computation in a doubled cell, with exactly same atomic positions
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#This should give exactly twice the total energy of dataset #1
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acell4 11 11 32
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xred4 0.0 0.0 -0.090 0.0 0.0 0.090
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0.0 0.0 0.410 0.0 0.0 0.590
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natom4 4
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nband4 10
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nkpt4 1
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typat4 1 1 1 1
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kpt4 0.0 0.0 0.0
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wtk4 1.0
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#Computation in a doubled cell, with slightly disturbed positions
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acell5 11 11 32
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getwfk5 4
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xred5 0.0 0.0 -0.090 0.0001 0.0 0.090
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0.0 0.0 0.410 -0.0001 0.0 0.590
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natom5 4
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nband5 10
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nkpt5 1
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typat5 1 1 1 1
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kpt5 0.0 0.0 0.0
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wtk5 1.0
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#Backwards compatibility
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asr 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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chneut 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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#Common data
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acell 11 11 16
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amu 1.0d0
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diemac 1.0d0
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diemix 1/3
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ecut 2.5
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kptopt 0
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kpt 3*0.0 0.0 0.0 0.5
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natom 2
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nband 5
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nbdbuf 0
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nkpt 2
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nstep 40
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nsym 1
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ntypat 1
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occopt 4
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rprim 1 0 0 0 1 0 0 0 1
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tolvrs 1.d-20
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tsmear 0.08
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typat 1 1
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wtk 2*0.5
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xred 0.0 0.0 -0.180 0.0 0.0 0.180
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znucl 13.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "13al.981214.fhi"
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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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#%% t76.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -easy
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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, DFPT
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#%% description =
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#%% Al2 molecule in a big box. Treat 8 bands, occupied using occopt=4.
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#%% Similar to test 36 of v2, except use PBE GGA.
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#%% For a metallic occopt, the frozen-phonon (finite-difference) approach
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#%% is strictly equivalent to the RF approach only at q/=Gamma.
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#%% Here, computes the result at q=(0 0 1/2).
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#%% With delta(xred)=0.0001 (DATASET 5), one gets
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#%% delta(etot)/delta(xred)=0.41050702 .
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#%% The direct computation of 2DTE at the target geometry
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#%% gives 0.410506 .
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#%%<END TEST_INFO>
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