START COMMENT 250 COARSE 280 MEDIUM 310 FINE Ultrasoft potential generated using the setting suggested by Prof. Lee group (Ti_kyt_01). This potential explicitly treats semicore states (3s and 3p) as valence and is thus very accurate. There is a less accurate potential available, Ti_00.uspcc, which treats the semi-core states as part of the core. This approach is less expensive since it requires fewer electronic bands (4 fewer bands per each Ti atom). ============================================================ | pseudopotential report: version 7.3.0 date 7-24-1998 | ------------------------------------------------------------ | Ti ceperley-alder exchange-corr | | z = 22. zv = 12. exfact = 0.00000 | | etot =-117.24870 | | index orbital occupation energy | | 1 300 2.00 -4.58 | | 2 310 6.00 -2.85 | | 3 320 2.00 -0.33 | | 4 400 2.00 -0.34 | | 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 = 6 kkbeta = 579 rcloc = 1.8000 | | ibeta l epsilon rcut | | 1 0 -4.58 1.80 | | 2 0 -0.34 1.80 | | 3 1 -2.85 1.80 | | 4 1 1.00 1.80 | | 5 2 -0.33 1.80 | | 6 2 0.30 1.80 | | lloc = 3 eloc = 0.000 | | ifqopt = 3 nqf = 7 qtryc = 10.000 | | all electron calculation used koelling-harmon equation | | ************logarithmic mesh************ | ============================================================ Convergence test ---------------- Ti2 dimer, orthorombic cell, a=6.05, b=5.95, c=6.00 Angstrom Fractional coordinates: (0.713257 0.725251 0.719201) and (0.443766 0.451218 0.447468) ============================================================= Ecut Etot dE Force on atom 1 (eV) (eV) (eV/atom) (eV/A) ------------------------------------------------------------- 250 (COARSE) -3193.715 0.983 280 (MEDIUM) -3195.123 0.279 310 (FINE) -3195.534 0.073 320 -3195.591 0.044 350 (PRECISE)-3195.654 0.013 400 -3195.657 0.012 450 -3195.665 0.007 800 -3195.680 ============================================================= Validation test --------------- #1 TiO2 (rutile), exp. a=4.594, c=2.959, CASTEP (GGA, PRECISE) gives 4.625 (+0.7%) and 2.965 (+0.2%) #2 Ti metal, exp. a=2.9506, c=4.6788, CASTEP (GGA, PRECISE) gives 2.936 (-0.5%) and 4.658 (-0.4%) #3 LaTiO3 (SG 62), exp. lattice constants a=5.6253, b=5.5918, c=7.9047, CASTEP (GGA, PRECISE) gives 5.602 (-0.4%), 5.712 (+2.1%), 7.899 (-0.1%). #4 TiC (SG 225), exp. a=4.328, CASTEP (GGA, 350eV) 4.321 (-0.2%) #5 TiN (SG 225), exp. a=4.238, CASTEP (GGA, 350eV) 4.238 (0%) END COMMENT 3 8 12 100.00000000 1 77.9719408569 77.9698943572 77.9637541024 77.9535223304 77.9392129461 77.9208557767 77.8984908027 77.8721552448 77.8418721926 77.8076478480 77.7694773346 77.7273528716 77.6812678986 77.6312156795 77.5771859527 77.5191640034 77.4571332711 77.3910789984 77.3209898124 77.2468564802 77.1686696670 77.0864189400 77.0000935710 76.9096839128 76.8151818988 76.7165803818 76.6138721645 76.5070496208 76.3961050244 76.2810310403 76.1618208911 76.0384681960 75.9109667820 75.7793106544 75.6434940617 75.5035115314 75.3593578894 75.2110283534 75.0585186889 74.9018252902 74.7409450977 74.5758754465 74.4066140462 74.2331591696 74.0555099021 73.8736662371 73.6876289639 73.4973995069 73.3029799183 73.1043730528 72.9015827749 72.6946140359 72.4834728046 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