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