START COMMENT 240 COARSE 280 MEDIUM 300 FINE Ultrasoft potential generated using the setting suggested by Prof. Lee group (Fe_mhl_01). ============================================================ | pseudopotential report: version 7.2.1 date 4-22-1998 | ------------------------------------------------------------ | Fe ceperley-alder exchange-corr | | z = 26. zv = 8. exfact = .00000 | | etot = -42.31501 | | index orbital occupation energy | | 1 320 6.00 -.72 | | 2 400 1.75 -.53 | | keyps = 3 ifpcor = 0 | | rinner = 1.50 for L= 1 | | rinner = 1.50 for L= 2 | | rinner = 1.50 for L= 3 | | rinner = 1.50 for L= 4 | | rinner = 1.50 for L= 5 | | new generation scheme: | | nbeta = 4 kkbeta = 605 rcloc = 2.0000 | | ibeta l epsilon rcut | | 1 0 -.72 2.20 | | 2 0 .50 2.20 | | 3 2 -.53 2.00 | | 4 2 .20 2.00 | | lloc = 1 eloc = .000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used koelling-harmon equation | | ************logarithmic mesh************ | ============================================================ Convergence test ---------------- Fe2 dimer, orthorombic cell, a=6.05, b=5.95, c=6.00 Angstrom, LDA Fractional coordinates: (0.68966 0.73332 0.71079) and (0.46736 0.44315 0.45587) ============================================================= Ecut Etot dE Force on atom 1 (eV) (eV) (eV/atom) (eV/A) ------------------------------------------------------------- 240 (COARSE) -1159.491 1.093 -1.31521 -1.63009 -1.63119 250 -1160.216 0.731 -1.39394 -1.76912 -1.64351 270 -1160.998 0.340 -1.64949 -1.97364 -1.78814 280 (MEDIUM) -1161.372 0.153 -1.65605 -1.99602 -1.75279 300 (FINE) -1161.563 0.057 -1.64720 -1.91248 -1.84393 310 -1161.610 0.034 -1.65591 -1.94883 -1.82491 320 -1161.654 0.012 -1.65354 -1.91585 -1.82046 340 (PRECISE)-1161.656 0.010 -1.64626 -1.94213 -1.83091 350 -1161.665 0.006 -1.65216 -1.92087 -1.83378 400 -1161.666 0.005 -1.65226 -1.92536 -1.83570 450 -1161.672 0.002 -1.65259 -1.92484 -1.83608 800 -1161.677 -1.66197 -1.92837 -1.84833 ============================================================= Validation test --------------- #1 FeSi2, SG 123, exp. lattice constants a=2.684, c=5.128. CASTEP (GGA, FINE cutoff) gives 2.642 (-1.6%) and 5.054 (-1.4%) as an insulator, 2.649 (-1.3%) and 5.037 (-1.7%) as a metal [this IS a metal]. LDA metal gives 2.620 (-2.4%) and 5.020 (-2.1%) #2 Fe metal, exp. a=2.8664, CASTEP (PRECISE) gives: LSDA 2.8826 (+0.6%) END COMMENT 3 8 8 100.00000000 1 243.2949000302 243.2662472780 243.1802805936 243.0369783513 242.8363157734 242.5782793049 242.2628824539 241.8901803585 241.4602810815 240.9733526857 240.4296261423 239.8293948094 239.1730115157 238.4608842619 237.6934713674 236.8712766614 235.9948451196 235.0647591892 234.0816359113 233.0461248228 231.9589065152 230.8206916605 229.6322203071 228.3942612906 227.1076116788 225.7730962378 224.3915669374 222.9639025074 221.4910080177 219.9738144289 218.4132780506 216.8103798811 215.1661248431 213.4815409690 211.7576785885 209.9956095437 208.1964264113 206.3612416872 204.4911868909 202.5874115807 200.6510823104 198.6833815749 196.6855067819 194.6586692568 192.6040932509 190.5230149134 188.4166812021 186.2863487362 184.1332826244 181.9587553057 179.7640454277 177.5504367562 175.3192170892 173.0716771433 170.8091093980 168.5328069066 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