1 2! Reduced density matrix functional theory (RDMFT) example for NiO. 3 4tasks 5 0 6 300 7 10 8 9swidth 10 0.001 11 12dosocc 13 .false. 14 15dos 16 500 100 0 17 -0.6 0.6 18 19! maximum number of RDMFT self-consistent loops 20rdmmaxscl 21 2 22 23! maximum number of iterations per self-consistent loop for determining the 24! natural orbitals via steepest-descent 25maxitc 26 10 27 28! maximum number of iterations per self-consistent loop for determining the 29! occupation numbers via steepest-descent 30maxitn 31 100 32 33! RDMFT exchange-correlation functional, in this case the 'power functional' 34rdmxctype 35 2 36 37! coefficient of the power functional 38rdmalpha 39 0.65 40 41nempty 42 10 43 44ngridk 45 4 4 4 46 47vkloff 48 0.25 0.5 0.625 49 50avec 51 1.00 1.00 0.00 52 1.00 0.00 1.00 53 0.00 1.00 1.00 54 55scale 56 3.9468 57 58sppath 59 '../../../species/' 60 61atoms 62 2 63 'Ni.in' 64 1 65 0.0 0.0 0.0 66 'O.in' 67 1 68 0.5 0.5 0.5 69 70