START COMMENT 240 COARSE 280 MEDIUM 300 FINE Ultrasoft potential generated using the setting suggested by Prof. Lee group (Fe_mhl_01). This potential contains nonlinear core correction. ============================================================ | pseudopotential report: version 7.3.0 date 10-14-1998 | ------------------------------------------------------------ | Fe ceperley-alder exchange-corr | | z = 26. zv = 8. exfact = 0.00000 | | etot = -62.33908 | | index orbital occupation energy | | 1 320 6.00 -0.72 | | 2 400 1.75 -0.53 | | keyps = 3 ifpcor = 1 | | 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 -0.72 2.20 | | 2 0 0.50 2.20 | | 3 2 -0.53 2.00 | | 4 2 0.20 2.00 | | lloc = 1 eloc = 0.000 | | 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) -1704.263 1.091 -1.33940 -1.81412 -1.80399 280 (MEDIUM) -1706.116 0.165 -1.65683 -2.04849 -1.79054 300 (FINE) -1706.324 0.061 -1.64756 -2.00806 -1.81496 340 (PRECISE)-1706.432 0.007 -1.63705 -2.00202 -1.82413 600 -1706.445 -1.63787 -2.00116 -1.82317 ============================================================= Validation test --------------- #1 FeSi2, SG 123, exp. lattice constants a=2.684, c=5.128. CASTEP (GGA,PRECISE cutoff) gives 2.662 (-0.8%) and 5.049 (-1.5%). #2 Fe metal, exp. a=2.8664, CASTEP (PRECISE) gives: GGS 2.8284 (-1.3%), magnetic moment is 2.29 (exp. 2.08) END COMMENT 3 8 8 100.00000000 2 260.3930133539 260.3612509945 260.2659593061 260.1071277320 259.8847499759 259.5988382939 259.2494392741 258.8366483264 258.3606208853 257.8215793780 257.2198160118 256.5556921186 255.8296350886 255.0421339109 254.1937341445 253.2850329210 252.3166743814 251.2893457895 250.2037744309 249.0607252834 247.8609993330 246.6054323512 245.2948939331 243.9302866447 242.5125451995 241.0426356506 239.5215546191 237.9503285699 236.3300131098 234.6616922540 232.9464776007 231.1855073863 229.3799454384 227.5309800792 225.6398230347 223.7077083733 221.7358914564 219.7256478548 217.6782721908 215.5950768965 213.4773909196 211.3265584247 209.1439375291 206.9308990773 204.6888254291 202.4191092180 200.1231520583 197.8023632023 195.4581581821 193.0919574743 190.7051852101 188.2992679273 185.8756333364 183.4357090688 180.9809213917 178.5126939011 176.0324462205 173.5415927367 171.0415413871 168.5336924897 166.0194375888 163.5001582940 160.9772251023 158.4519962175 155.9258163928 153.4000158223 150.8759090881 148.3547941512 145.8379513652 143.3266424914 140.8221097134 138.3255746656 135.8382374965 133.3612759874 130.8958447283 128.4430743392 126.0040707172 123.5799142956 121.1716593121 118.7803331015 116.4069354318 114.0524378974 111.7177833716 109.4038855039 107.1116282472 104.8418654008 102.5954201714 100.3730847645 98.1756200237 96.0037551272 93.8581873405 91.7395818121 89.6485713975 87.5857565021 85.5517049463 83.5469518636 81.5719996461 79.6273179429 77.7133437093 75.8304812945 73.9791025557 72.1595469919 70.3721219000 68.6171025618 66.8947324740 65.2052236244 63.5487568114 61.9254819967 60.3355186795 58.7789562868 57.2558545819 55.7662440992 54.3101266149 52.8874756556 51.4982370417 50.1423294551 48.8196450223 47.5300499068 46.2733849154 45.0494661238 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