# FCC Al # Check the validity of the dE/d(tsmear)=-kT*entropy relationship # It does not work for occopt=6, likely due to the # problem advertised in the help file, namely the occurence of negative # occupation numbers. ndtset 12 udtset 4 3 ngkpt 4 4 4 nkpt 10 occopt1? 4 occopt2? 5 occopt3? 6 occopt4? 7 tsmear?1 0.01d0 tsmear?2 0.0099d0 tsmear?3 0.0101d0 acell 3*7.60 ecut 4 enunit 2 intxc 1 ixc 1 getwfk -1 kptopt 1 natom 1 nband 4 nsym 24 nstep 8 ntypat 1 rprim 0 .5 .5 .5 0 .5 .5 .5 0 nshiftk 4 shiftk 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1 -1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0 0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1 tnons 72*0.0d0 toldfe 1.0d-12 typat 1 xred 0.0 0.0 0.0 znucl 13.0 pp_dirpath "$ABI_PSPDIR" pseudos "13al.981214.fhi" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t45.abo, tolnlines = 1, tolabs = 1.100e-09, tolrel = 2.000e-04 #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% keywords = #%% authors = Unknown #%% description = #%% Aluminum in FCC structure. #%% For occopt=4,5,6,7 , determination of the total energy #%% at slightly different tsmear values, and check of the #%% dE/d(tsmear)=-kT.entropy relationship. #%% For example, for occopt=4, the difference between tsmear=0.101 and #%% tsmear=0.099 is -11.149450d-6 Ha , while the value of -kT.entropy #%% is -5.574709d-4Ha, that is about 500 larger, as expected. #%% topics = BandOcc #%%