mirror of https://github.com/abinit/abinit.git
111 lines
3.4 KiB
Plaintext
111 lines
3.4 KiB
Plaintext
# ----------------------------------------------------------------------------------
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# ABINIT automatic test - Thomas-Fermi without orbital method
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#
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# Test the temperature-dependent XC functional (ixc=50)
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# (Ichimaru et al Phys. Rep. 149, 91-205 (1987)
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# Test the von Weizsacker gradient correction (tfkinfunc=11 or 12)
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#
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# JF Danel, M Torrent
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# ----------------------------------------------------------------------------------
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#Thomas-Fermi-Weizsacker specific parameter
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tfkinfunc 11 # TFW method after some initialization steps
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tfw_toldfe 1.0e-8 # Tolerance for the initialization steps
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ixc 50 # Ichimaru XC (temperature-dependent)
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#Plane wave cut-off
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ecut 75
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#Brillouin zone sampling (not relevant for TF)
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tphysel 0.1469972355
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kptopt 0
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nkpt 1
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occopt 0
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istwfk 1
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occ 160
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nband 1
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#SCF procedure
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toldfe 1.0e-9
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nstep 50
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diemix 0.5
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#Molecular Dynamics
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ionmov 12
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dtion 6.93
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ntime 2
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#Unit cell
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chkprim 0
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acell 3*3.38447
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rprim 1 0 0
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0 1 0
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0 0 1
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ntypat 1
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znucl 5
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amu 10.8113
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natom 32
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typat 32*1
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tolsym 1.0e-8 # The default value of tolsym is quite permissive, so that the cell would be identified as being non-primitive with a high multiplicity
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xred
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0.0000026487 0.0000019908 -0.0000037886
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0.2500018579 0.2499988383 0.0000027427
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0.2500044305 0.0000041627 0.2500036192
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-0.0000029645 0.2500029366 0.2500004804
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-0.0000020271 0.0000040493 0.5000040964
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0.2500037398 0.2499999814 0.5000007620
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0.2499966276 -0.0000022609 0.7500036458
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-0.0000000760 0.2499996366 0.7500034894
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-0.0000000402 0.4999979105 -0.0000031958
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0.2500018418 0.7500022755 -0.0000036094
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0.2500010311 0.4999999242 0.2500033813
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0.0000022425 0.7499967821 0.2499972197
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-0.0000000147 0.4999962126 0.4999963824
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0.2499986044 0.7499982481 0.5000043190
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0.2500040848 0.5000012210 0.7500033683
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0.0000031813 0.7499999607 0.7499983497
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0.4999989433 0.0000015883 0.0000010888
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0.7499975891 0.2499965123 -0.0000042745
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0.7499960785 0.0000014721 0.2499986360
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0.4999978827 0.2499983139 0.2499959115
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0.4999992733 0.0000043449 0.5000008357
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0.7499976546 0.2500015875 0.5000026178
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0.7499998743 -0.0000034273 0.7500038304
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0.5000012567 0.2500001771 0.7499970784
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0.5000005756 0.4999992620 0.0000032994
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0.7499989439 0.7499974433 -0.0000017399
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0.7500022936 0.5000013865 0.2500048484
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0.4999983824 0.7500039756 0.2499963607
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0.4999991079 0.4999950541 0.5000028328
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0.7500027439 0.7499979368 0.4999961467
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0.7500036553 0.5000022101 0.7499954916
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0.4999994911 0.7500048647 0.7500020791
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#Miscelaneous
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prtden 0
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prteig 0
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prtwf 0
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densfor_pred 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "05b.soft_tm"
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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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#%% t11.abo, tolnlines = 10, tolabs = 2.0e-5, tolrel = 2.0e-5, 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 = JF. Danel, M. Torrent
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#%% keywords =
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#%% description =
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#%% Boron, 32 atoms - Thomas-Fermi method (without orbitals)
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#%% Test the temperature-dependent XC functional (ixc=50)
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#%% (Ichimaru et al Phys. Rep. 149, 91-205 (1987)
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#%% Test the von Weizsacker gradient correction (tfkinfunc=11 or 12)
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#%% topics = Recursion
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#%%<END TEST_INFO>
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