mirror of https://github.com/abinit/abinit.git
72 lines
1.5 KiB
Plaintext
72 lines
1.5 KiB
Plaintext
# H2 molecule
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ndtset 2
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#Dataset 1 : ground state density, relaxation
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nqpt1 0
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ieig2rf1 0
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smdelta1 0
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rfphon1 0
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getwfk1 0 # Use GS wave functions from dataset1
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ionmov1 2
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ntime1 5
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getxcart1 0
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tolmxf1 1.0e-9
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nqpt 1
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ieig2rf 1
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bdeigrf 2
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smdelta 1
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getxcart 1
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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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#Dataset 2 : phonon frequencies and band corrections
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qpt2 0.0 0.0 0.0
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#Size-dependent parameters
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acell 15 2*10
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natom 2
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typat 1 1
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xcart -0.7 0.0 0.0 # Triplet giving the cartesian coordinates of atom 1, in Bohr
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0.7 0.0 0.0 # Triplet giving the cartesian coordinates of atom 2, in Bohr
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nband 2
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# Miscellaneous
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nkpt 1
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ngkpt 1 1 1
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shiftk 0.0 0.0 0.0
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ntypat 1
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znucl 1
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diemac 2.0d0
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ecut 20.00
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enunit 2
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nstep 10
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nsym 1
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tolwfr 1.0d-18
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/1h.1.hgh"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t68.abi, t69.abi
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#%% [files]
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#%% files_to_test =
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#%% t68.abo, tolnlines = 2, tolabs = 1.1e-9, tolrel = 7.0e-5
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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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#%% H2 molecule in a reasonably large box
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#%% Compute the Fan and Diagonal Debye-Waller corrections to the eigenenergies.
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#%%<END TEST_INFO>
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