mirror of https://github.com/abinit/abinit.git
70 lines
1.6 KiB
Plaintext
70 lines
1.6 KiB
Plaintext
# Hydrogen diatomic molecule
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# Use the HCTH GGA
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# Datasets 1 to 3 : GS computations at slightly different geometries,
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# for finite-difference analysis of forces, including the target
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# geometry (for dataset 3)
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ndtset 5
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xred1 -0.047 0 0 0.04690 0 0
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xred2 -0.047 0 0 0.04695 0 0
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xred3 -0.047 0 0 0.047 0 0
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xred4 -0.047 0 0 0.04705 0 0
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xred5 -0.047 0 0 0.04710 0 0
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#Common data
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acell 12 10 10
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amu 1.008
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diemac 1.0d0 diemix 0.5d0
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ecut 4.5
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ixc 16
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getwfk -1
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kptopt 0
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kpt 3*0.0
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natom 2
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nband 1
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nkpt 1
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nline 3 nstep 30
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nsym 4 ntypat 1
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rprim 1 0 0 0 1 0 0 0 1
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symrel 1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 -1
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tnons 12*0
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tolvrs 5.0d-16
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typat 2*1
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wtk 1
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znucl 1.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/1h.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% need_cpp_vars =
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#%% [files]
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#%% files_to_test =
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#%% t48.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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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 =
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#%% description =
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#%% H2 molecule, using a local pseudopotential, and the HTCH GGA.
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#%% Compute the total energy and force as a
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#%% displacement of the second atom along x.
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#%% Direct calculation of the gradient with respect
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#%% to reduced coordinates gives -2.927435141005 Ha
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#%% while finite differences gives :
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#%% with delta(xred)=0.0002, -2.9274480325 Ha
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#%% with delta(xred)=0.0001, -2.9274332229 Ha .
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#%% Combining the results gives -2.9274351408 Ha.
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#%% Excellent.
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#%%<END TEST_INFO>
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