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Add superstructure example (Ni111_2x2O.inp)
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,47 @@ | ||
| # input file for SEARCH | ||
| # Ni(111) + 2x2 O center on fcc site | ||
| # 25 Mai 2001 | ||
| # lattice parameters | ||
| a1: 1.2450 -2.1564 0.0000 | ||
| a2: 1.2450 2.1564 0.0000 | ||
| a3: 0.0000 0.0000 -6.0990 | ||
| # | ||
| m1: 2. 0. | ||
| m2: 0. 2. | ||
| # | ||
| vr: -8.00 | ||
| vi: 4.00 | ||
| # | ||
| #surface: | ||
| po: O_CO_Pendry_cs 0.0000 0.0000 5.2000 dr3 0.061 0.061 0.061 | ||
| # | ||
| po: Ni_Wakoh_cs 1.2450 -0.7188 4.1000 dr3 0.025 0.025 0.025 | ||
| po: Ni_Wakoh_cs -1.2450 -0.7188 4.1000 dr3 0.025 0.025 0.025 | ||
| po: Ni_Wakoh_cs 2.4900 1.4376 4.1000 dr3 0.025 0.025 0.025 | ||
| po: Ni_Wakoh_cs 0.0000 1.4376 4.1000 dr3 0.025 0.025 0.025 | ||
| # | ||
| po: Ni_Wakoh_cs 1.2450 0.7188 2.0000 dr3 0.025 0.025 0.025 | ||
| po: Ni_Wakoh_cs -1.2450 0.7188 2.0000 dr3 0.025 0.025 0.025 | ||
| po: Ni_Wakoh_cs 0.0000 -1.4376 2.0000 dr3 0.025 0.025 0.025 | ||
| po: Ni_Wakoh_cs -2.4900 -1.4376 2.0000 dr3 0.025 0.025 0.025 | ||
| # | ||
| # bulk: | ||
| pb: Ni_Wakoh_cs 0.0000 +0.0000 0.0000 dr3 0.025 0.025 0.025 | ||
| pb: Ni_Wakoh_cs 1.2450 -0.7188 -2.0330 dr3 0.025 0.025 0.025 | ||
| pb: Ni_Wakoh_cs 1.2450 +0.7188 -4.0660 dr3 0.025 0.025 0.025 | ||
| # minimum radii: | ||
| rm: Ni_Wakoh_cs 1.10 | ||
| rm: O_CO_Pendry_cs 0.40 | ||
| # z range | ||
| zr: 1.60 6.00 | ||
| # sz: 0 (xyz search), 1 (z only) | ||
| sz: 0 | ||
| # sr: rotational axis | ||
| sr: 3 0.000 0.00 | ||
| ei: 70. | ||
| ef: 300.1 | ||
| es: 4. | ||
| it: 0. | ||
| ip: 0. | ||
| ep: 1.e-2 | ||
| lm: 7 |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,201 @@ | ||
| 100 11 neng lmax (Ni, 58.70 amu, potential (WAKOH) from potpsb., zero at MT radius) | ||
| .2000 | ||
| -.2548 -.0144 .0765 .0002 .0000 .0000 .0000 .0000 .0000 .0000 .0000 .0000 | ||
| .4000 | ||
| -.4081 -.0365 -.3223 .0019 .0001 .0000 .0000 .0000 .0000 .0000 .0000 .0000 | ||
| .6000 | ||
| -.5439 -.0638 -.2437 .0071 .0003 .0000 .0000 .0000 .0000 .0000 .0000 .0000 | ||
| .8000 | ||
| -.6675 -.0965 -.2424 .0175 .0010 .0000 .0000 .0000 .0000 .0000 .0000 .0000 | ||
| 1.0000 | ||
| -.7813 -.1340 -.2438 .0344 .0024 .0001 .0000 .0000 .0000 .0000 .0000 .0000 | ||
| 1.2000 | ||
| -.8867 -.1753 -.2407 .0588 .0048 .0003 .0000 .0000 .0000 .0000 .0000 .0000 | ||
| 1.4000 | ||
| -.9847 -.2193 -.2328 .0914 .0085 .0007 .0000 .0000 .0000 .0000 .0000 .0000 | ||
| 1.6000 | ||
| -1.0761 -.2650 -.2211 .1319 .0138 .0013 .0001 .0000 .0000 .0000 .0000 .0000 | ||
| 1.8000 | ||
| -1.1616 -.3115 -.2073 .1799 .0208 .0022 .0002 .0000 .0000 .0000 .0000 .0000 | ||
| 2.0000 | ||
| -1.2418 -.3581 -.1928 .2342 .0299 .0035 .0003 .0000 .0000 .0000 .0000 .0000 | ||
| 2.2000 | ||
| -1.3171 -.4043 -.1789 .2931 .0409 .0053 .0006 .0000 .0000 .0000 .0000 .0000 | ||
| 2.4000 | ||
| -1.3880 -.4497 -.1665 .3547 .0540 .0077 .0009 .0001 .0000 .0000 .0000 .0000 | ||
| 2.6000 | ||
| -1.4548 -.4941 -.1561 .4170 .0691 .0107 .0014 .0001 .0000 .0000 .0000 .0000 | ||
| 2.8000 | ||
| -1.5179 -.5372 -.1478 .4783 .0860 .0144 .0020 .0002 .0000 .0000 .0000 .0000 | ||
| 3.0000 | ||
| -1.5776 -.5789 -.1417 .5372 .1047 .0188 .0028 .0003 .0000 .0000 .0000 .0000 | ||
| 3.2000 | ||
| -1.6343 -.6193 -.1377 .5928 .1248 .0239 .0038 .0005 .0001 .0000 .0000 .0000 | ||
| 3.4000 | ||
| -1.6880 -.6581 -.1355 .6445 .1460 .0299 .0051 .0007 .0001 .0000 .0000 .0000 | ||
| 3.6000 | ||
| -1.7392 -.6956 -.1348 .6923 .1682 .0366 .0066 .0010 .0001 .0000 .0000 .0000 | ||
| 3.8000 | ||
| -1.7880 -.7316 -.1354 .7363 .1909 .0441 .0085 .0013 .0002 .0000 .0000 .0000 | ||
| 4.0000 | ||
| -1.8346 -.7662 -.1370 .7767 .2140 .0523 .0106 .0017 .0002 .0000 .0000 .0000 | ||
| 4.2000 | ||
| -1.8791 -.7995 -.1394 .8139 .2371 .0612 .0131 .0023 .0003 .0000 .0000 .0000 | ||
| 4.4000 | ||
| -1.9218 -.8316 -.1425 .8484 .2600 .0707 .0159 .0029 .0004 .0001 .0000 .0000 | ||
| 4.6000 | ||
| -1.9629 -.8625 -.1460 .8804 .2824 .0807 .0191 .0037 .0006 .0001 .0000 .0000 | ||
| 4.8000 | ||
| -2.0024 -.8923 -.1499 .9103 .3043 .0913 .0227 .0046 .0008 .0001 .0000 .0000 | ||
| 5.0000 | ||
| -2.0404 -.9211 -.1539 .9384 .3256 .1022 .0266 .0056 .0010 .0001 .0000 .0000 | ||
| 5.2000 | ||
| -2.0772 -.9489 -.1582 .9648 .3461 .1135 .0308 .0068 .0012 .0002 .0000 .0000 | ||
| 5.4000 | ||
| -2.1127 -.9758 -.1626 .9900 .3658 .1250 .0355 .0082 .0015 .0002 .0000 .0000 | ||
| 5.6000 | ||
| -2.1471-1.0019 -.1670 1.0138 .3846 .1366 .0404 .0098 .0019 .0003 .0000 .0000 | ||
| 5.8000 | ||
| -2.1804-1.0272 -.1715 1.0366 .4027 .1484 .0456 .0115 .0024 .0004 .0001 .0000 | ||
| 6.0000 | ||
| -2.2128-1.0518 -.1760 1.0582 .4200 .1601 .0512 .0134 .0029 .0005 .0001 .0000 | ||
| 6.2000 | ||
| -2.2443-1.0757 -.1805 1.0790 .4366 .1718 .0570 .0155 .0034 .0006 .0001 .0000 | ||
| 6.4000 | ||
| -2.2749-1.0990 -.1851 1.0988 .4525 .1833 .0630 .0178 .0041 .0008 .0001 .0000 | ||
| 6.6000 | ||
| -2.3047-1.1218 -.1897 1.1177 .4677 .1947 .0693 .0202 .0048 .0009 .0002 .0000 | ||
| 6.8000 | ||
| -2.3338-1.1439 -.1943 1.1359 .4823 .2059 .0757 .0229 .0057 .0011 .0002 .0000 | ||
| 7.0000 | ||
| -2.3622-1.1655 -.1989 1.1532 .4964 .2169 .0823 .0257 .0066 .0014 .0002 .0000 | ||
| 7.2000 | ||
| -2.3898-1.1867 -.2035 1.1698 .5100 .2276 .0889 .0287 .0076 .0016 .0003 .0000 | ||
| 7.4000 | ||
| -2.4169-1.2074 -.2082 1.1856 .5231 .2381 .0957 .0319 .0087 .0020 .0004 .0001 | ||
| 7.6000 | ||
| -2.4433-1.2276 -.2129 1.2008 .5358 .2483 .1025 .0353 .0100 .0023 .0004 .0001 | ||
| 7.8000 | ||
| -2.4691-1.2474 -.2176 1.2154 .5481 .2582 .1094 .0388 .0113 .0027 .0005 .0001 | ||
| 8.0000 | ||
| -2.4943-1.2668 -.2223 1.2293 .5600 .2678 .1163 .0424 .0127 .0031 .0006 .0001 | ||
| 8.2000 | ||
| -2.5190-1.2858 -.2270 1.2426 .5716 .2772 .1231 .0462 .0143 .0036 .0008 .0001 | ||
| 8.4000 | ||
| -2.5432-1.3044 -.2317 1.2554 .5828 .2863 .1299 .0501 .0159 .0042 .0009 .0002 | ||
| 8.6000 | ||
| -2.5668-1.3226 -.2364 1.2677 .5938 .2952 .1367 .0541 .0177 .0048 .0011 .0002 | ||
| 8.8000 | ||
| -2.5900-1.3405 -.2411 1.2795 .6044 .3039 .1434 .0582 .0196 .0054 .0012 .0002 | ||
| 9.0000 | ||
| -2.6127-1.3580 -.2458 1.2909 .6148 .3123 .1500 .0624 .0215 .0061 .0014 .0003 | ||
| 9.2000 | ||
| -2.6349-1.3752 -.2504 1.3018 .6249 .3205 .1565 .0666 .0236 .0069 .0017 .0003 | ||
| 9.4000 | ||
| -2.6567-1.3920 -.2551 1.3123 .6348 .3285 .1629 .0709 .0258 .0077 .0019 .0004 | ||
| 9.6000 | ||
| -2.6781-1.4085 -.2597 1.3225 .6443 .3364 .1692 .0752 .0281 .0086 .0022 .0005 | ||
| 9.8000 | ||
| -2.6991-1.4247 -.2642 1.3323 .6536 .3440 .1754 .0796 .0304 .0096 .0025 .0005 | ||
| 10.0000 | ||
| -2.7196-1.4407 -.2688 1.3418 .6627 .3515 .1815 .0840 .0328 .0106 .0029 .0006 | ||
| 10.2000 | ||
| -2.7398-1.4563 -.2732 1.3509 .6715 .3588 .1875 .0883 .0354 .0117 .0032 .0007 | ||
| 10.4000 | ||
| -2.7597-1.4716 -.2777 1.3598 .6801 .3660 .1934 .0927 .0379 .0129 .0036 .0009 | ||
| 10.6000 | ||
| -2.7791-1.4867 -.2820 1.3684 .6885 .3730 .1991 .0971 .0406 .0141 .0041 .0010 | ||
| 10.8000 | ||
| -2.7983-1.5015 -.2864 1.3767 .6967 .3799 .2048 .1014 .0433 .0154 .0046 .0011 | ||
| 11.0000 | ||
| -2.8171-1.5160 -.2907 1.3847 .7046 .3867 .2103 .1057 .0461 .0168 .0051 .0013 | ||
| 11.2000 | ||
| -2.8355-1.5303 -.2949 1.3924 .7124 .3933 .2158 .1101 .0489 .0182 .0056 .0015 | ||
| 11.4000 | ||
| -2.8537-1.5444 -.2991 1.3999 .7199 .3998 .2211 .1143 .0517 .0197 .0062 .0016 | ||
| 11.6000 | ||
| -2.8716-1.5582 -.3032 1.4072 .7273 .4062 .2263 .1185 .0546 .0212 .0069 .0019 | ||
| 11.8000 | ||
| -2.8892-1.5718 -.3073 1.4142 .7345 .4124 .2316 .1227 .0575 .0228 .0075 .0021 | ||
| 12.0000 | ||
| -2.9065-1.5852 -.3114 1.4210 .7415 .4186 .2367 .1268 .0605 .0245 .0083 .0023 | ||
| 12.2000 | ||
| -2.9236-1.5984 -.3154 1.4276 .7484 .4246 .2416 .1308 .0634 .0262 .0090 .0026 | ||
| 12.4000 | ||
| -2.9404-1.6113 -.3194 1.4340 .7551 .4305 .2466 .1349 .0663 .0279 .0098 .0029 | ||
| 12.6000 | ||
| -2.9569-1.6241 -.3233 1.4401 .7617 .4362 .2514 .1388 .0693 .0297 .0107 .0032 | ||
| 12.8000 | ||
| -2.9733-1.6367 -.3272 1.4460 .7682 .4419 .2562 .1427 .0723 .0316 .0116 .0035 | ||
| 13.0000 | ||
| -2.9893-1.6492 -.3311 1.4518 .7745 .4474 .2609 .1466 .0753 .0334 .0125 .0039 | ||
| 13.2000 | ||
| -3.0052-1.6614 -.3349 1.4573 .7807 .4529 .2655 .1504 .0782 .0353 .0135 .0043 | ||
| 13.4000 | ||
| -3.0209-1.6735 -.3387 1.4627 .7868 .4582 .2702 .1542 .0812 .0373 .0145 .0047 | ||
| 13.6000 | ||
| -3.0363-1.6854 -.3425 1.4679 .7928 .4634 .2746 .1579 .0841 .0393 .0155 .0051 | ||
| 13.8000 | ||
| -3.0515-1.6972 -.3463 1.4729 .7987 .4685 .2791 .1615 .0870 .0413 .0166 .0056 | ||
| 14.0000 | ||
| -3.0666-1.7088 -.3500 1.4777 .8044 .4736 .2835 .1651 .0898 .0433 .0177 .0061 | ||
| 14.2000 | ||
| -3.0814-1.7203 -.3537 1.4824 .8101 .4785 .2878 .1687 .0928 .0454 .0189 .0066 | ||
| 14.4000 | ||
| -3.0961-1.7316 -.3574 1.4869 .8157 .4833 .2920 .1722 .0956 .0474 .0201 .0072 | ||
| 14.6000 | ||
| -3.1106-1.7428 -.3611 1.4913 .8212 .4881 .2962 .1758 .0985 .0495 .0214 .0078 | ||
| 14.8000 | ||
| -3.1249-1.7538 -.3648 1.4955 .8265 .4927 .3004 .1792 .1013 .0515 .0226 .0084 | ||
| 15.0000 | ||
| -3.1390-1.7647 -.3684 1.4996 .8318 .4973 .3045 .1825 .1040 .0537 .0239 .0090 | ||
| 15.2000 | ||
| -3.1529-1.7755 -.3720 1.5036 .8371 .5018 .3085 .1859 .1068 .0558 .0253 .0097 | ||
| 15.4000 | ||
| -3.1667-1.7862 -.3756 1.5074 .8422 .5062 .3124 .1893 .1096 .0579 .0266 .0104 | ||
| 15.6000 | ||
| -3.1804-1.7967 -.3792 1.5112 .8472 .5105 .3163 .1926 .1123 .0600 .0280 .0111 | ||
| 15.8000 | ||
| -3.1938-1.8071 -.3827 1.5148 .8522 .5148 .3202 .1959 .1149 .0621 .0293 .0118 | ||
| 16.0000 | ||
| -3.2071-1.8174 -.3862 1.5183 .8570 .5190 .3239 .1991 .1176 .0642 .0307 .0126 | ||
| 16.2000 | ||
| -3.2203-1.8276 -.3897 1.5217 .8618 .5231 .3276 .2023 .1202 .0661 .0323 .0134 | ||
| 16.4000 | ||
| -3.2333-1.8376 -.3932 1.5251 .8665 .5272 .3313 .2055 .1228 .0683 .0336 .0142 | ||
| 16.6000 | ||
| -3.2461-1.8476 -.3966 1.5283 .8711 .5312 .3349 .2086 .1255 .0705 .0352 .0151 | ||
| 16.8000 | ||
| -3.2589-1.8574 -.4001 1.5314 .8757 .5351 .3384 .2118 .1279 .0723 .0367 .0159 | ||
| 17.0000 | ||
| -3.2714-1.8671 -.4034 1.5345 .8801 .5390 .3419 .2148 .1306 .0746 .0381 .0168 | ||
| 17.2000 | ||
| -3.2839-1.8767 -.4068 1.5375 .8845 .5429 .3454 .2179 .1330 .0766 .0396 .0177 | ||
| 17.4000 | ||
| -3.2962-1.8862 -.4102 1.5404 .8888 .5467 .3487 .2209 .1355 .0786 .0412 .0186 | ||
| 17.6000 | ||
| -3.3083-1.8956 -.4135 1.5432 .8930 .5504 .3521 .2238 .1380 .0806 .0428 .0197 | ||
| 17.8000 | ||
| -3.3203-1.9049 -.4168 1.5459 .8972 .5542 .3553 .2268 .1404 .0826 .0441 .0207 | ||
| 18.0000 | ||
| -3.3322-1.9141 -.4200 1.5486 .9012 .5578 .3585 .2297 .1429 .0846 .0460 .0215 | ||
| 18.2000 | ||
| -3.3440-1.9232 -.4233 1.5512 .9052 .5614 .3617 .2326 .1453 .0866 .0474 .0226 | ||
| 18.4000 | ||
| -3.3557-1.9322 -.4265 1.5537 .9092 .5650 .3649 .2354 .1477 .0885 .0488 .0237 | ||
| 18.6000 | ||
| -3.3672-1.9411 -.4297 1.5562 .9130 .5685 .3679 .2382 .1501 .0905 .0503 .0248 | ||
| 18.8000 | ||
| -3.3786-1.9499 -.4328 1.5586 .9168 .5720 .3710 .2410 .1524 .0923 .0517 .0258 | ||
| 19.0000 | ||
| -3.3899-1.9586 -.4360 1.5609 .9206 .5755 .3740 .2437 .1548 .0943 .0534 .0269 | ||
| 19.2000 | ||
| -3.4011-1.9672 -.4391 1.5632 .9242 .5789 .3769 .2464 .1571 .0963 .0550 .0280 | ||
| 19.4000 | ||
| -3.4121-1.9757 -.4422 1.5654 .9278 .5823 .3799 .2491 .1594 .0982 .0565 .0289 | ||
| 19.6000 | ||
| -3.4231-1.9842 -.4452 1.5675 .9314 .5856 .3827 .2518 .1617 .1000 .0581 .0300 | ||
| 19.8000 | ||
| -3.4339-1.9925 -.4483 1.5696 .9348 .5889 .3856 .2544 .1640 .1019 .0595 .0314 | ||
| 20.0000 | ||
| -3.4446-2.0008 -.4513 1.5716 .9383 .5921 .3884 .2569 .1663 .1038 .0611 .0325 |
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