START COMMENT 150 COARSE 200 MEDIUM 230 FINE Ultrasoft potential generated using the setting suggested by Prof. Lee group (Cl_sml_03). ============================================================ | pseudopotential report: version 7.2.1 date 4-22-1998 | ------------------------------------------------------------ | Cl ceperley-alder exchange-corr | | z = 17. zv = 7. exfact = .00000 | | etot = -29.83625 | | index orbital occupation energy | | 1 300 2.00 -1.52 | | 2 310 5.00 -.64 | | keyps = 3 ifpcor = 0 | | rinner = 1.20 for L= 1 | | rinner = 1.20 for L= 2 | | rinner = 1.20 for L= 3 | | new generation scheme: | | nbeta = 4 kkbeta = 571 rcloc = 1.7000 | | ibeta l epsilon rcut | | 1 0 -1.52 1.70 | | 2 0 .40 1.70 | | 3 1 -.64 1.70 | | 4 1 .50 1.70 | | lloc = 2 eloc = 1.800 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used koelling-harmon equation | | ************logarithmic mesh************ | ============================================================ Convergence test ---------------- Cl2 dimer, orthorombic cell, a=6.05, b=5.95, c=6.00 Angstrom, LDA Fractional coordinates: (0.67716 0.69056 0.68381) and (0.47987 0.48591 0.48286) ============================================================= Ecut Etot dE Force on atom 1 (eV) (eV) (eV/atom) (eV/A) ------------------------------------------------------------- 150 (COARSE) -813.299 1.303 -0.91709 -0.94232 -0.91357 180 -815.037 0.434 -1.12022 -1.13267 -1.07409 200 (MEDIUM) -815.425 0.240 -1.17080 -1.20621 -1.12473 220 -815.642 0.131 -1.22766 -1.18214 -1.18583 230 (FINE) -815.749 0.078 -1.13243 -1.19446 -1.18850 250 -815.811 0.047 -1.14199 -1.24484 -1.19866 260 (PRECISE) -815.840 0.032 -1.14863 -1.25650 -1.20783 280 -815.859 0.022 -1.22054 -1.22640 -1.22943 320 -815.879 0.012 -1.23801 -1.25207 -1.24997 400 -815.890 0.007 -1.27716 -1.28238 -1.27974 450 -815.897 0.003 -1.29280 -1.29787 -1.29485 800 -815.904 -1.30330 -1.31081 -1.30855 ============================================================= Validation test --------------- #1 Molecular crystal BCl3 (SG 173), exp. lattice constants are a=6.08, c=6.55, CASTEP gives a=6.216 (+2.2%) and 6.632 (+1.25%) #2 Cl2 diatomic molecule, exp. bond length is 1.99 A, CASTEP with GGA (FINE cutoff) gives 1.990 A. #3 CsCl, exp. a=4.123, CASTEP (GGA, PRECISE) gives 4.167 (+1.1%) END COMMENT 3 8 7 100.00000000 1 4.4888882054 4.4908220220 4.4966155221 4.5062459622 4.5196789276 4.5368724484 4.5577809950 4.5823584589 4.6105597592 4.6423412869 4.6776607623 4.7164771089 4.7587506763 4.8044437608 4.8535210858 4.9059498488 4.9616991259 5.0207387266 5.0830378445 5.1485639221 5.2172820254 5.2891547725 5.3641426281 5.4422042632 5.5232967268 5.6073753425 5.6943934158 5.7843019381 5.8770494589 5.9725821904 6.0708442855 6.1717781537 6.2753246835 6.3814233126 6.4900119738 6.6010270024 6.7144030945 6.8300733590 6.9479694492 7.0680217219 7.1901593685 7.3143104903 7.4404021263 7.5683602624 7.6981098533 7.8295748694 7.9626783644 8.0973425494 8.2334888603 8.3710380185 8.5099100889 8.6500245414 8.7913003150 8.9336558776 9.0770092749 9.2212781683 9.3663798699 9.5122313868 9.6587494840 9.8058507639 9.9534517490 10.1014689546 10.2498189400 10.3984183402 10.5471838927 10.6960324725 10.8448811479 10.9936472538 11.1422484721 11.2906029045 11.4386291269 11.5862462276 11.7333738362 11.8799321565 12.0258420107 12.1710248966 12.3154030513 12.4588995130 12.6014381758 12.7429438332 12.8833422164 13.0225600287 13.1605249817 13.2971658350 13.4324124386 13.5661957791 13.6984480255 13.8291025758 13.9580940986 14.0853585702 14.2108333042 14.3344569754 14.4561696436 14.5759127804 14.6936293033 14.8092636157 14.9227616471 15.0340708883 15.1431404143 15.2499208986 15.3543646217 15.4564254827 15.5560590197 15.6532224388 15.7478746452 15.8399762706 15.9294896893 16.0163790236 16.1006101424 16.1821506624 16.2609699546 16.3370391596 16.4103312049 16.4808208185 16.5484845356 16.6133006959 16.6752494364 16.7343126847 16.7904741566 16.8437193561 16.8940355779 16.9414119057 16.9858392063 17.0273101191 17.0658190443 17.1013621311 17.1339372672 17.1635440679 17.1901838630 17.2138596801 17.2345762259 17.2523398673 17.2671586138 17.2790421011 17.2880015749 17.2940498708 17.2972013894 17.2974720676 17.2948793490 17.2894421564 17.2811808679 17.2701172963 17.2562746662 17.2396775882 17.2203520263 17.1983252611 17.1736258526 17.1462836056 17.1163295390 17.0837958587 17.0487159298 17.0111242454 16.9710563907 16.9285490023 16.8836397276 16.8363671853 16.7867709289 16.7348914133 16.6807699618 16.6244487315 16.5659706764 16.5053795079 16.4427196537 16.3780362167 16.3113749343 16.2427821400 16.1723047254 16.0999901045 16.0258861771 15.9500412926 15.8725042119 15.7933240665 15.7125503170 15.6302327110 15.5464212437 15.4611661209 15.3745177263 15.2865265885 15.1972433471 15.1067187155 15.0150034403 14.9221482593 14.8282038633 14.7332208614 14.6372497510 14.5403408899 14.4425444667 14.3439104669 14.2444886360 14.1443284419 14.0434790405 13.9419892460 13.8399075056 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