START COMMENT 260 COARSE 300 MEDIUM 340 FINE Ultrasoft potential generated using the setting suggested by Prof. Vanderbilt's group. ============================================================ | pseudopotential report: version 7.2.1 date 4-21-1998 | ------------------------------------------------------------ | O ceperley-alder exchange-corr | | z = 8. zv = 6. exfact = 0.00000 | | etot = -31.52095 | | index orbital occupation energy | | 1 200 2.00 -1.74 | | 2 210 4.00 -0.68 | | keyps = 3 ifpcor = 0 | | rinner = 0.70 for L= 1 | | rinner = 0.70 for L= 2 | | rinner = 0.70 for L= 3 | | new generation scheme: | | nbeta = 4 kkbeta = 519 rcloc = 1.0000 | | ibeta l epsilon rcut | | 1 0 -1.74 1.30 | | 2 0 -0.68 1.30 | | 3 1 -1.74 1.30 | | 4 1 -0.68 1.30 | | lloc = 2 eloc = 0.000 | | ifqopt = 2 nqf = 8 qtryc = 10.000 | | all electron calculation used schroedinger equation | | ************logarithmic mesh************ | ============================================================ Convergence test ---------------- O2 dimer, orthorombic cell, a=6.05, b=5.95, c=6.00 Angstrom, LSDA Fractional coordinates: (0.641303 0.652088 0.646647) and (0.515721 0.524381 0.520022) ============================================================= Ecut Etot dE Force on atom 1 (eV) (eV) (eV/atom) (eV/A) ------------------------------------------------------------- 260 (COARSE) -865.339 0.995 -2.18394 -2.69656 -2.52689 280 -866.293 0.518 -2.56270 -2.64167 -2.63499 300 (MEDIUM) -866.733 0.298 -2.69282 -2.74278 -2.71994 320 -867.064 0.133 -2.81231 -2.83695 -2.81168 340 (FINE) -867.141 0.094 -2.90263 -2.90146 -2.95344 380 (PRECISE) -867.209 0.060 -2.97010 -2.96923 -2.96949 400 -867.211 0.059 -2.98485 -2.98645 -2.98999 450 -867.216 0.056 -3.00329 -3.00392 -3.00380 800 -867.329 -3.04487 -3.04263 -3.04365 ============================================================= Validation test --------------- #1 NO molecule, 8x8x8 box, GGA. Exp bond length is 1.187, CASTEP gives 1.225 (+3.2%) #2 Cubic ZrO2, FINE cutoff (Ec=340 eV), GGA, exp. lattice constant is 5.07 A. CASTEP gives a=5.116 A (+0.9%) #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 TaO, exp. lattice constant a=4.422, CASTEP (GGA, PRECISE) gives 4.490 (+1.5%) #5 SiO2 (alpha quartz, SG 154), exp. lattice constants are a=4.91, c=5.402, CASTEP (GGA, PRECISE) gives 4.987 (+1.5%) and 5.459 (+1.1%) #6 Cu2O (SG 224), exp.lattice constant a=4.2696, CASTEP with GGA (PRECISE) gives 4.2533 (-0.4%) #7 BiOF (SG 129), exp. lattice constants a=3.7469, c=6.226, CASTEP (GGA, PRECISE) gives 3.633 (-3.0%) and 6.267 (+0.7%). #8 CO molecule, exp. bond length 1.1238, CASTEP with GGA (PRECISE cutoff) gives 1.1440 (+1.7%) #9 alpha-Bi2O3 (SG 224), exp. lattice constant a=5.45, CASTEP (GGA, PRECISE) gives 5.360 (-1.7%) #10 BeO (SG 186), exp. lattice constants a=2.6979, c=4.3772, CASTEP (GGA, PRECISE) gives 2.738 (-1.5%) and 4.446 (+1.6%) #11 O2 molecule, exp. bond length 1.217, CASTEP with GGS (PRECISE cutoff) gives 1.230 (+1.1%) #12 SnO2 (SG 136), exp. a=4.7373 and c=3.1864, CASTEP (GGA, PRECISE) gives 4.704 (-0.7%) and 3.155 (-1%) END COMMENT 3 8 6 100.00000000 1 11.2924562642 11.2924362063 11.2923754387 11.2922722129 11.2921237128 11.2919261808 11.2916750835 11.2913653101 11.2909913812 11.2905476580 11.2900285396 11.2894286385 11.2887429237 11.2879668295 11.2870963267 11.2861279571 11.2850588355 11.2838866249 11.2826094900 11.2812260373 11.2797352471 11.2781364038 11.2764290289 11.2746128195 11.2726875944 11.2706532490 11.2685097188 11.2662569498 11.2638948766 11.2614234052 11.2588424007 11.2561516782 11.2533509967 11.2504400548 11.2474184886 11.2442858707 11.2410417108 11.2376854568 11.2342164975 11.2306341651 11.2269377383 11.2231264452 11.2191994671 11.2151559404 11.2109949604 11.2067155827 11.2023168266 11.1977976765 11.1931570843 11.1883939718 11.1835072322 11.1784957329 11.1733583166 11.1680938041 11.1627009952 11.1571786710 11.1515255945 11.1457405124 11.1398221561 11.1337692427 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