1 2CONTROL{ 3 PARAMPATH= "tests/dorbitals.params" 4 XCONTROL= 1 5 BASISTYPE= NONORTHO 6 DEBUGON= 0 7 FERMIM= 6 8 CGORLIB= 1 CGTOL= 1.0e-6 9 KBT= 0.2 10 NORECS= 1 11 ENTROPYKIND= 1 12 PPOTON= 1 VDWON= 0 13 SPINON= 0 SPINTOL= 1.0e-4 14 ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 15 COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 16 MAXSCF= 500 17 BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL 18 FULLQCONV= 0 QITER= 0 19 QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 20 ORDERNMOL= 0 21 SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 22 MSPARSE= 3000 23 LCNON= 0 LCNITER= 4 CHTOL= 0.01 24 SKIN= 1.0 25 RELAX= 1 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 26 MDON= 0 27 PBCON= 0 28 RESTART= 0 29 CHARGE= 0 30 XBO= 1 31 XBODISON= 1 32 XBODISORDER= 5 33 NGPU= 2 34 KON= 0 35 COMPFORCE= 1 36 DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 37 PPFITON= 0 38 ALLFITON= 0 39 PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 40 PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 41 PARREP= 0 42 ER= 1.0 43} 44