| 查看: 3031 | 回复: 19 | |||
[求助]
求救：愁人的bader電荷分析……大侠救命
|
|||
|
本来是想复现一下文献的情景，石墨烯吸附金属Sn原子，顺便做了一下bader电荷分析，这下可不得了，T，B，H位的吸附，结果都很诡异……实在是感觉很难解释，使用的赝势是Sn_d，PBE泛函，下面直接上bader电荷分析得到的ACF.dat T位： # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 2.8516 0.0000 14.9709 5.8719 0.6070 23.5489 2 1.4260 0.0000 14.9714 5.7519 0.6067 23.8618 3 4.9873 -1.2382 14.9815 6.0269 0.6111 22.6046 4 3.5641 -1.2353 14.9659 6.1072 0.6078 24.4330 5 7.1294 -2.4750 14.9815 6.0683 0.6505 22.8459 6 5.7029 -2.4722 14.9671 5.9549 0.6081 22.3019 7 9.2696 -3.7055 14.9709 5.9455 0.6070 23.9497 8 7.8435 -3.7061 14.9659 6.0589 0.6606 23.9458 9 4.9873 1.2382 14.9815 6.0269 0.6111 22.5968 10 3.5641 1.2353 14.9659 6.1072 0.6078 24.4339 11 5.6958 0.0000 0.0228 6.1554 0.6149 18.6998 12 9.2741 -1.2368 14.9815 6.1445 0.6111 23.3988 13 7.8475 -1.2423 0.0228 6.0355 0.6149 18.1314 14 11.4088 -2.4694 14.9565 5.7609 0.6057 23.4011 15 9.9832 -2.4707 14.9659 6.0254 0.6078 23.6145 16 7.1294 2.4750 14.9815 6.0683 0.6505 22.8459 17 5.7029 2.4722 14.9671 5.9549 0.6081 22.3019 18 9.2741 1.2368 14.9815 6.1445 0.6111 23.3992 19 7.8475 1.2423 0.0228 6.0355 0.6149 18.1314 20 11.4087 0.0000 14.9520 6.0695 0.6065 25.7021 21 9.9850 0.0000 14.9671 5.8643 0.6081 21.5529 22 13.5474 -1.2348 14.9520 5.9383 0.6061 24.3916 23 12.1210 -1.2357 14.9517 6.0805 0.6608 25.2588 24 9.2696 3.7055 14.9709 5.9455 0.6070 23.9497 25 7.8435 3.7061 14.9659 6.0589 0.6606 23.9458 26 11.4088 2.4694 14.9565 5.7609 0.6057 23.3990 27 9.9832 2.4707 14.9659 6.0254 0.6078 23.6143 28 13.5474 1.2348 14.9520 5.9383 0.6061 24.3916 29 12.1210 1.2357 14.9517 6.0805 0.6608 25.2590 30 15.6859 0.0000 14.9565 5.7991 0.6057 23.9656 31 14.2614 0.0000 14.9517 5.8728 0.6067 23.9852 32 7.1303 0.0000 0.0507 6.2647 0.6604 15.8271 33 7.1303 0.0000 2.7788 48.0338 1.3418 534.3591 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 239.9773 第33个原子是Sn原子，其余的都是C原子，怎么总电子数是239.9773呢？怎么出来了小数？另外Sn是第五十号元素，怎么出来了48个电子？绝对不可能是转移了2个电子到石墨烯上，再来看B位的： # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 2.8514 0.0010 14.9563 5.8738 0.6059 24.0667 2 1.4252 0.0015 14.9591 5.9500 0.6073 24.8776 3 4.9870 -1.2358 14.9714 5.8895 0.6095 21.9642 4 3.5640 -1.2346 14.9500 6.1247 0.6073 24.9959 5 7.1258 -2.4781 0.0100 6.0652 0.6305 20.3430 6 5.7015 -2.4732 14.9714 6.1060 0.6095 23.4929 7 9.2695 -3.7052 14.9743 6.0564 0.6064 23.7231 8 7.8423 -3.7076 14.9772 5.9370 0.6075 22.9285 9 4.9884 1.2355 14.9772 5.8684 0.6075 22.4948 10 3.5639 1.2346 14.9595 6.0923 0.6077 25.3325 11 5.6950 0.0002 0.0100 6.1628 0.6154 20.9643 12 9.2786 -1.2352 0.0100 6.1628 0.6154 20.9643 13 7.8463 -1.2402 0.0654 6.0734 0.6570 15.3270 14 11.4097 -2.4696 14.9595 5.9590 0.6077 24.2475 15 9.9852 -2.4705 14.9772 5.8684 0.6075 22.4936 16 7.1313 2.4726 14.9772 5.9370 0.6075 22.9291 17 5.7041 2.4702 14.9743 6.0564 0.6064 23.7231 18 9.2721 1.2382 14.9714 6.1060 0.6095 23.4929 19 7.8478 1.2431 0.0100 6.0652 0.6305 20.3430 20 11.4096 -0.0004 14.9500 6.1247 0.6073 24.9950 21 9.9866 0.0008 14.9714 5.8895 0.6095 21.9640 22 13.5484 -1.2365 14.9591 5.9500 0.6073 24.8778 23 12.1221 -1.2360 14.9563 5.8738 0.6059 24.0667 24 9.2689 3.7061 14.9563 5.9286 0.6059 24.5125 25 7.8443 3.7059 14.9595 6.0882 0.6596 25.1661 26 11.4089 2.4692 14.9424 5.9288 0.6065 24.4923 27 9.9826 2.4711 14.9500 6.0396 0.6073 24.4588 28 13.5473 1.2339 14.9500 6.0396 0.6073 24.4578 29 12.1210 1.2358 14.9424 5.7575 0.6052 23.2667 30 15.6856 -0.0009 14.9595 5.9036 0.6062 23.9125 31 14.2610 -0.0011 14.9563 5.9286 0.6059 24.5125 32 7.1273 0.0052 0.0654 6.2068 0.6570 16.0987 33 7.4868 -0.6175 2.7575 77.8800 1.3584 532.5623 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 269.8937 电子总数居然变成了269.8937……，此时Sn的电子数理解为多少呢？78？那么就是失去了0.12个电子？ 这时我已经抓狂了，但是更为难理解的是，H位的结果： # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 2.8521 0.0000 14.9956 5.8922 0.6061 24.1005 2 1.4263 0.0000 14.9948 5.7997 0.6059 23.0273 3 4.9906 -1.2353 14.9942 6.0374 0.6066 23.2391 4 3.5650 -1.2348 14.9948 5.9258 0.6062 23.5879 5 7.1290 -2.4721 14.9941 6.0428 0.6086 22.1198 6 5.7037 -2.4703 14.9942 5.9587 0.6066 22.4406 7 9.2694 -3.7056 14.9942 5.9322 0.6061 22.3256 8 7.8433 -3.7056 14.9942 6.0655 0.6603 23.3402 9 4.9906 1.2353 14.9942 6.0374 0.6066 23.2393 10 3.5650 1.2348 14.9948 5.9258 0.6062 23.5875 11 5.7018 0.0000 14.9941 6.1274 0.6086 22.5912 12 9.2708 -1.2375 0.0012 6.1289 0.6075 19.5602 13 7.8419 -1.2375 0.0012 6.2640 0.6616 20.4372 14 11.4090 -2.4703 14.9942 5.9595 0.6066 22.4889 15 9.9836 -2.4721 14.9941 6.0428 0.6086 22.1198 16 7.1290 2.4721 14.9941 6.0428 0.6086 22.1198 17 5.7037 2.4703 14.9942 5.9587 0.6066 22.3667 18 9.2708 1.2375 0.0012 6.1289 0.6075 19.5860 19 7.8419 1.2375 0.0012 6.2632 0.6616 20.4260 20 11.4109 0.0000 14.9941 6.1274 0.6086 22.5912 21 9.9853 0.0000 0.0012 5.8953 0.6075 18.2777 22 13.5476 -1.2348 14.9948 5.9258 0.6062 23.5879 23 12.1220 -1.2353 14.9942 6.0374 0.6066 23.2395 24 9.2694 3.7056 14.9942 5.9322 0.6061 22.2453 25 7.8433 3.7056 14.9942 6.0655 0.6603 23.3402 26 11.4090 2.4703 14.9942 5.9595 0.6066 22.4156 27 9.9836 2.4721 14.9941 6.0428 0.6086 22.1198 28 13.5476 1.2348 14.9948 5.9258 0.6062 23.5877 29 12.1220 1.2353 14.9942 6.0374 0.6066 23.2389 30 15.6864 0.0000 14.9948 5.8005 0.6059 23.1192 31 14.2605 0.0000 14.9956 5.8922 0.6061 24.1005 32 7.1274 0.0000 0.0012 5.8953 0.6075 18.2777 33 8.5563 0.0000 3.1380 57.0072 1.6683 555.2029 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 249.0782 电子总数又变了，居然成了249.0782……Sn的原子总数又变成了57.0072…… 想知道，怎么会出现这样奇怪的结果…… |
回复此楼» 收录本帖的淘帖专辑推荐
 第一性原理计算-tg |
» 猜你喜欢
垃圾破二本职称评审标准
已经有18人回复
-
职称评审没过，求安慰
已经有53人回复
-
毕业后当辅导员了，天天各种学生超烦
已经有5人回复
-
26申博自荐
已经有3人回复
-
A期刊撤稿
已经有4人回复
-
EST投稿状态问题
已经有7人回复
» 本主题相关商家推荐: (我也要在这里推广)
» 本主题相关价值贴推荐，对您同样有帮助:
- 诸位大侠救命！求助：关于使用bader电荷计算电荷转移量？
已经有11人回复
- bader电荷布局分析怎么运行啊？
已经有14人回复
- 请大侠帮忙分析交流阻抗图？怎么看出来法拉第电阻是多少？电荷传输电阻是多少啊？
已经有4人回复
- 怎么使用bader电荷分析出原子轨道上的电子数，或者其它能够得出轨道电子的软件？
已经有29人回复
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
前田庆次: 金币+30, ★★★★★最佳答案 2013-12-05 10:26:32
fzx2008: 金币+3, 谢谢指导 2013-12-05 17:16:42
前田庆次: 金币+5, ★★★★★最佳答案 2013-12-06 13:11:34
感谢参与，应助指数 +1
前田庆次: 金币+30, ★★★★★最佳答案 2013-12-05 10:26:32
fzx2008: 金币+3, 谢谢指导 2013-12-05 17:16:42
前田庆次: 金币+5, ★★★★★最佳答案 2013-12-06 13:11:34
|
??????Y???е??????? 1) # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 2.8516 0.0000 14.9709 5.8719 0.6070 23.5489 ????N?? graphene ?е? carbon CHARGE ???? 6 ????? ?@?????????r????? 6 ?? carbon pseudopotential ?????? ??????????????? carbon pseudopotential ??? LDA ?е? C_f_AE ??? carbon ??????????? ?????????????? ??????LDA?? C_f_AE ?@?? potential ??? ????N????@?N??? pseudopotential?? ?@?? potential ??????????? f ?????????????? GW ??? ????N???????????c?? pseudopotential ????????? 2) ??????}???F?? Sn_d ??? Sn_d ??R???? 4 electrons(Sn)????????? 14 electrons (Sn_d) ???????s?? 48, 77, 57 ?@?????????? ??_?? pseudopotential ?????????N?????_?????????? 3) ?????? bader ????~ ??????????????? ????ε????? Sn ?? graphene top site # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 0.0000 1.4321 0.0716 4.2822 0.5444 19.8883 2 -1.2312 3.5536 0.0097 4.1862 0.5341 29.2822 3 -2.4605 5.6828 0.0097 4.0437 0.5341 27.5840 4 -3.6822 7.8098 0.0716 4.0419 0.5444 19.5622 5 1.2312 3.5536 0.0097 4.1862 0.5341 29.2831 6 0.0000 5.6839 0.0046 3.5521 0.5329 35.0840 7 -1.2293 7.8153 0.0097 4.1810 0.6237 28.3925 8 -2.4571 9.9492 0.0104 3.9786 0.5353 24.8910 9 2.4605 5.6828 0.0097 4.0437 0.5341 27.5840 10 1.2293 7.8153 0.0097 4.1810 0.6237 28.3328 11 0.0000 9.9456 0.0358 3.5548 0.5328 31.6900 12 -1.2317 12.0789 0.0358 3.8292 0.5328 32.0760 13 3.6822 7.8098 0.0716 4.0419 0.5444 19.5622 14 2.4571 9.9492 0.0104 3.9786 0.5353 24.8910 15 1.2317 12.0789 0.0358 3.8292 0.5328 32.0760 16 0.0000 14.2051 0.0104 4.3248 0.6002 24.8133 17 0.0000 0.0000 0.0904 4.5284 0.6238 20.6944 18 3.6865 10.6633 0.0143 4.0505 0.5407 24.3197 19 2.4595 12.7878 0.0249 3.9629 0.5344 32.2835 20 1.2331 14.9126 0.0143 3.9993 0.5407 24.2233 21 -3.6865 10.6633 0.0143 4.0505 0.5407 24.2822 22 0.0000 4.2637 0.0035 3.7685 0.5333 28.9219 23 -1.2299 6.3940 0.0035 3.9575 0.5333 29.7732 24 -2.4533 8.5275 0.0143 4.1287 0.5503 24.3274 25 -2.4595 12.7878 0.0249 3.9629 0.5344 32.2835 26 1.2299 6.3940 0.0035 3.9575 0.5333 29.7749 27 0.0000 8.5278 0.0249 3.7627 0.5344 31.0428 28 -1.2304 10.6574 0.0357 3.8921 0.5340 28.7674 29 -1.2331 14.9126 0.0143 3.9993 0.5407 24.1114 30 2.4533 8.5275 0.0143 4.1287 0.5503 24.3274 31 1.2304 10.6574 0.0357 3.8921 0.5340 28.7648 32 0.0000 12.7886 0.0357 4.1297 0.5342 30.1506 33 0.0000 0.0000 2.6194 13.5934 1.2132 385.9883 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 142.0000 ???????? ?????????? valence electron=4 ?????? ????CHARGE?????? 4 ???? ???????????????Y???c???Y?? (T) Sn ????c graphene ???x?s 2 A ?@?]????} ???????Y??~?Y????~ Sn ??λ?????? T 33 7.1303 0.0000 2.7788 B 33 7.4868 -0.6175 2.7575 (?? z ???? B ???? T ????????棬???^???????в? 0.03A ????~???????С??Щ~??????????) H 33 8.5563 0.0000 3.1380 (?@?????x?V??Sn ????c graphene ?x?_ 3A ????) H ??Y???@? Sn ?????????? graphene ?? hollow site (Sn ?x graphene ?@?N?h~?]?Y??????????????) ?@??c?????īI?????????? 3) ?????????^???????? ??Sn?cgraphene ?g???x???v ??????Y???]?e~???????? E(T)~E(B) > E(H) ???????????????? ??_?J??????????(POSCAR, POTCAR, INCAR, KPOINTS)??????_ ?????N????~???_?J |
18楼2013-12-05 05:43:10
2楼2013-12-02 22:52:53
【答案】应助回帖
★ ★ ★ ★ ★
感谢参与，应助指数 +1
前田庆次: 金币+5, ★有帮助 2013-12-03 09:03:51
感谢参与，应助指数 +1
前田庆次: 金币+5, ★有帮助 2013-12-03 09:03:51
|
http://theory.cm.utexas.edu/bader/vasp.php 不知道你是不是按照链接里的步骤做的？可能是原子volume的划分有问题。你照这个做一下试试把 |
10楼2013-12-03 00:37:18
12楼2013-12-03 09:34:45
lfhuang
木虫 (著名写手)
- 应助: 39 (小学生)
- 金币: 4318.2
- 散金: 1541
- 红花: 36
- 帖子: 1403
- 在线: 676.7小时
- 虫号: 505824
- 注册: 2008-02-17
- 性别: GG
- 专业: 金属材料表面科学与工程
16楼2013-12-04 20:18:38
3楼2013-12-02 22:56:35
4楼2013-12-02 22:58:45
5楼2013-12-02 23:03:50
6楼2013-12-02 23:12:31
7楼2013-12-02 23:13:11
8楼2013-12-02 23:59:51
9楼2013-12-03 00:00:18