2D scan of cryst_PBE-D3paw900_MA (opttol=-1): x1 x2 E V1 a b c alp bet gam file 5.0509 5.0185 -6.84285 9.9822 7.105 7.105 16.987 98.537 98.537 89.630 25 5.0505 5.0199 -6.84285 9.9871 7.105 7.105 16.995 98.535 98.535 89.650 15 5.0575 5.0547 -6.84283 10.0164 7.114 7.114 16.991 98.415 98.415 89.967 35 5.0510 5.0062 -6.84282 9.9779 7.106 7.106 16.965 98.416 98.416 89.489 45 5.0436 5.0181 -6.84282 9.9838 7.094 7.094 17.044 98.577 98.577 89.708 13 5.0436 5.0398 -6.84281 9.9774 7.095 7.095 17.021 98.457 98.457 89.957 24 5.0417 5.0510 -6.84281 9.9725 7.092 7.092 17.027 98.466 98.466 90.107 14 5.0392 5.0043 -6.84281 9.9721 7.089 7.089 17.053 98.610 98.610 89.601 12 5.0385 5.0063 -6.84281 9.9621 7.088 7.088 17.035 98.540 98.540 89.631 23 5.0619 5.0008 -6.84280 10.0409 7.121 7.121 17.006 98.507 98.507 89.305 44 5.0696 4.9961 -6.84279 10.0514 7.132 7.132 16.968 98.458 98.458 89.167 55 5.0582 5.0536 -6.84279 10.0450 7.115 7.115 17.036 98.429 98.429 89.948 34 5.0513 4.9490 -6.84279 9.9784 7.106 7.106 16.969 98.494 98.494 88.839 54 5.0410 4.9473 -6.84279 9.9542 7.092 7.092 17.001 98.552 98.552 88.933 43 5.0352 4.9584 -6.84278 9.9585 7.083 7.083 17.062 98.685 98.685 89.123 21 5.0292 4.9731 -6.84278 9.9351 7.075 7.075 17.054 98.591 98.591 89.357 22 5.0338 4.9805 -6.84277 9.9494 7.081 7.081 17.037 98.471 98.471 89.390 33 5.0337 4.9807 -6.84277 9.9496 7.081 7.081 17.037 98.469 98.469 89.393 cg3 5.0302 4.9726 -6.84277 9.9524 7.076 7.076 17.086 98.689 98.689 89.341 11 5.0446 4.9127 -6.84276 9.9638 7.097 7.097 17.002 98.646 98.646 88.505 52 5.0536 4.9192 -6.84276 9.9994 7.109 7.109 16.998 98.596 98.596 88.481 53 5.0308 4.9246 -6.84275 9.9372 7.077 7.077 17.054 98.683 98.683 88.790 31 5.0399 4.9068 -6.84274 9.9483 7.090 7.090 17.010 98.674 98.674 88.491 51 5.0188 4.9220 -6.84272 9.8923 7.062 7.062 17.041 98.554 98.554 88.894 32 5.0349 4.8864 -6.84272 9.9493 7.083 7.083 17.042 98.632 98.632 88.318 42 5.0249 4.8620 -6.84269 9.9180 7.072 7.072 17.048 98.701 98.701 88.154 41 ----------------------------------------------------------------------------------------------- 5.0430 4.9754 -6.84278 9.9722 7.094 7.094 17.021 98.557 98.557 89.231 Mean 0.0122 0.0546 0.00004 0.0377 0.017 0.017 0.032 0.092 0.092 0.560 StandardDeviation 5.0188 4.8620 -6.84285 9.8923 7.062 7.062 16.965 98.415 98.415 88.154 min 5.0696 5.0547 -6.84269 10.0514 7.132 7.132 17.086 98.701 98.701 90.107 max