版塊導(dǎo)航: 正在加載中...

應(yīng)《網(wǎng)絡(luò)安全法》要求，自2017年10月1日起，未進(jìn)行實(shí)名認(rèn)證將不得使用互聯(lián)網(wǎng)跟帖服務(wù)。為保障您的帳號(hào)能夠正常使用，請(qǐng)盡快對(duì)帳號(hào)進(jìn)行手機(jī)號(hào)驗(yàn)證，感謝您的理解與支持！

24小時(shí)熱門版塊排行榜

北京石油化工學(xué)院2026年研究生招生接收調(diào)劑公告

返回列表

當(dāng)前只顯示滿足指定條件的回帖，點(diǎn)擊這里查看本話題的所有回帖

dfy50

新蟲(chóng) (小有名氣)

應(yīng)助: 2 (幼兒園)
金幣: 230
帖子: 169
在線: 118.7小時(shí)
蟲(chóng)號(hào): 1095787
注冊(cè): 2010-09-11
專業(yè): 金屬非晶態(tài)、準(zhǔn)晶和納米晶

[求助] 怎么根據(jù)態(tài)密度圖積分算區(qū)間的電子數(shù)

如題，怎么根據(jù)態(tài)密度圖積分算區(qū)間的電子數(shù)，在輸出文件里可以找到么，希望大牛們指點(diǎn)指點(diǎn)，謝謝啦

回復(fù)此樓

1樓 2012-03-27 11:07:54

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

thinkllh

鐵桿木蟲(chóng) (正式寫手)

應(yīng)助: 34 (小學(xué)生)
金幣: 6569.1
散金: 50
紅花: 1
帖子: 538
在線: 157小時(shí)
蟲(chóng)號(hào): 715800
注冊(cè): 2009-03-05
性別: GG
專業(yè): 極端條件下使用的金屬材料

引用回帖:

6樓: Originally posted by dfy50 at 2012-03-27 20:46:56:
給不了金幣就送一朵花�？墒俏业碾娮記](méi)這么多啊按上面的是不是總的有320個(gè)？

你看一下計(jì)算時(shí)采用的贗勢(shì)文件POTCAR中的信息，可以知道每個(gè)原子有幾個(gè)電子參與了計(jì)算，對(duì)你計(jì)算中采用的所有原子加和，應(yīng)該就是這個(gè)結(jié)果，320.

贊一下

回復(fù)此樓

» 本帖已獲得的紅花（最新10朵）

dfy50

Thinkwiththeworld.

7樓2012-03-28 12:38:42

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

查看全部 9 個(gè)回答

thinkllh

鐵桿木蟲(chóng) (正式寫手)

應(yīng)助: 34 (小學(xué)生)
金幣: 6569.1
散金: 50
紅花: 1
帖子: 538
在線: 157小時(shí)
蟲(chóng)號(hào): 715800
注冊(cè): 2009-03-05
性別: GG
專業(yè): 極端條件下使用的金屬材料

【答案】應(yīng)助回帖

★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
dfy50: 金幣+1, ★★★很有幫助, 謝謝您的回復(fù) 2012-03-27 15:25:44
zzy870720z: 金幣+2, 謝謝指教 2012-03-27 19:51:24

看vasprun.xml 文件，在接近文件末尾的地方：
gridpoints
   spin
   energy
   total
   integrated


   -68.6250 0.0000 0.0000
   -68.2131 0.0000 0.0000
   -67.8012 0.0000 0.0000
   -67.3893 0.0000 0.0000
   -66.9774 0.0000 0.0000
   -66.5655 0.0000 0.0000
   -66.1536 0.0000 0.0000
   -65.7417 0.0000 0.0000
   -65.3298 0.0000 0.0000
   -64.9179 0.0000 0.0000
   -64.5060 0.0000 0.0000
   -64.0941 0.0000 0.0000
   -63.6822 0.0000 0.0000
   -63.2703 0.0000 0.0000
   -62.8584  14.2823 5.8828
   -62.4465 0.0000 6.0000
。。。。。。。。。。。。。。。。。。。。。

這個(gè)就是能量，DOS值，DOS積分值，也就是電子數(shù)。

贊一下

回復(fù)此樓

Thinkwiththeworld.

2樓2012-03-27 14:27:29

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

dfy50

新蟲(chóng) (小有名氣)

應(yīng)助: 2 (幼兒園)
金幣: 230
帖子: 169
在線: 118.7小時(shí)
蟲(chóng)號(hào): 1095787
注冊(cè): 2010-09-11
專業(yè): 金屬非晶態(tài)、準(zhǔn)晶和納米晶

引用回帖:

2樓: Originally posted by thinkllh at 2012-03-27 14:27:29:
看vasprun.xml 文件，在接近文件末尾的地方：
<dimension dim="1">gridpoints</dimension>
<dimension dim="2">spin</dimension>
<field>energy ...

-19.6079 0.0000 0.0000
   -19.2257 0.0000 0.0000
   -18.8434 0.0000 0.0000
   -18.4611 0.0000 0.0000
   -18.0788 0.0000 0.0000
   -17.6965 0.0000 0.0000
   -17.3142 0.0000 0.0000
   -16.9319 0.0000 0.0000
   -16.5496 0.0000 0.0000
   -16.1673 0.0000 0.0000
   -15.7850 0.0000 0.0000
   -15.4027 0.0000 0.0000
   -15.0205 0.0000 0.0000
   -14.6382 0.6017 0.0987
   -14.2559 1.4819 0.5547
   -13.8736 1.8364 1.2097
   -13.4913 3.0725 2.4016
   -13.1090 1.8536 3.5952
   -12.7267 2.1554 4.2599
   -12.3444 4.1381 5.5346
   -11.9621 0.0000 8.0000
   -11.5798 0.0000 8.0000
   -11.1976 0.0000 8.0000
   -10.8153 0.0000 8.0000
   -10.4330 0.0000 8.0000
   -10.0507 0.0000 8.0000
     -9.6684 0.0000 8.0000
     -9.2861 0.0000 8.0000
     -8.9038 0.0000 8.0000
     -8.5215 0.0000 8.0000
     -8.1392 0.0000 8.0000
     -7.7569 0.0000 8.0000
     -7.3747 0.0000 8.0000
     -6.9924 0.0000 8.0000
     -6.6101 0.0000 8.0000
     -6.2278 0.0000 8.0000
     -5.8455 0.0000 8.0000
     -5.4632 0.0000 8.0000
     -5.0809 0.0000 8.0000
     -4.6986 0.0000 8.0000
     -4.3163 0.0000 8.0000
     -3.9340 1.1918 8.2567
     -3.5518 2.3421 9.1943
     -3.1695 1.2020 9.9114
     -2.7872 1.3427  10.4299
     -2.4049 1.0807  10.9024
     -2.0226 2.3465  11.3158
     -1.6403 0.4692  11.7285
     -1.2580 1.4224  12.2016
     -0.8757 2.8263  12.9888
     -0.4934 2.2497  13.9604
     -0.1111 3.6332  15.7882
   0.2712 1.8574  17.2922
   0.6534 2.4531  18.1454
   1.0357 1.8965  19.3252
   1.4180 3.2621  20.4939
   1.8003 2.8886  21.5960
   2.1826 4.8441  23.2149
   2.5649 2.5768  25.6431
   2.9472 3.1227  28.1825
   3.3295 3.6121  31.2563
   3.7118 0.5751  31.9482
   4.0941 0.0000  32.0000
   4.4763 0.0000  32.0000
   4.8586 0.0000  32.0000
   5.2409 0.0000  32.0000
   5.6232 0.0000  32.0000
   6.0055 0.0000  32.0000
   6.3878 0.0000  32.0000
   6.7701 0.1603  32.0638
   7.1524 0.2409  32.1401
   7.5347 0.3358  32.2498
   7.9170 0.7112  32.4729
   8.2992 0.8204  32.7671
   8.6815 0.7956  33.1065
   9.0638 2.5013  33.5744
   9.4461 1.2720  34.7286
   9.8284 1.2379  35.2125
     10.2107 0.9708  35.7465
     10.5930 0.0000  36.0000
     10.9753 1.0031  36.1895
     11.3576 2.4485  36.9389
     11.7399 1.6601  37.8047
     12.1222 2.3817  38.5872
     12.5044 0.6283  39.2520
     12.8867 1.3198  39.7122
     13.2690 0.2918  39.9444
     13.6513 2.3041  40.5016
     14.0336 0.0000  42.0000
     14.4159 4.8137  42.5200
     14.7982 1.3654  43.7721
     15.1805 2.5140  44.5763
     15.5628 3.7754  45.8106
     15.9451 2.8921  47.8709
     16.3273 4.6851  50.7576
     16.7096 1.1774  52.3330
     17.0919 1.2271  52.9412
     17.4742 1.7828  53.8653
     17.8565 1.6497  54.5236
     18.2388 0.8508  55.0950
     18.6211 2.5136  56.1096
     19.0034 0.9840  56.7519
     19.3857 0.6900  57.1000
     19.7680 1.7634  57.4822
     20.1502 1.5596  58.1391
     20.5325 2.2334  59.0429
     20.9148 1.4023  59.9690
     21.2971 0.5065  60.2019
     21.6794 1.3884  60.4995
     22.0617 1.7081  61.1188
     22.4440 2.8553  61.9663
     22.8263 1.0843  62.7866
     23.2086 3.0465  63.9270
     23.5909 1.9343  64.8817
     23.9731 2.0648  66.5253
     24.3554 0.9403  67.3184
     24.7377 1.9313  68.1131
     25.1200 1.4981  68.8215
     25.5023 1.6816  69.4680
     25.8846 2.9907  71.3162
     26.2669 1.4885  72.6243
     26.6492 3.1401  73.5041
     27.0315 2.2104  74.6484
     27.4138 4.1594  76.0959
     27.7961 1.2275  77.1077
     28.1783 2.2660  78.0558
     28.5606 5.6057  79.1592
     28.9429 1.8413  80.2356
     29.3252 2.8308  81.1269
     29.7075 3.5598  82.7479
     30.0898 3.7958  84.6794
     30.4721 3.7256  86.1496
     30.8544 4.0107  87.8323
     31.2367 2.3381  89.3146
     31.6190 2.2942  90.8348
     32.0012 1.8376  92.0812
     32.3835 3.3395  93.0304
     32.7658 2.7788  94.4421
     33.1481 2.4910  95.9149
     33.5304 1.3780  96.6549
     33.9127 2.4371  97.5013
     34.2950 3.7842  99.0303
     34.6773 2.6439 100.5563
     35.0596 2.6475 101.9098
     35.4419 5.1376 103.4114
     35.8241 6.7461 105.3491
     36.2064 2.2431 106.7871
     36.5887 3.5100 107.9715
     36.9710 3.9235 109.7088
     37.3533 1.1265 110.6293
     37.7356 3.7993 111.7885
     38.1179 7.7349 113.4625
     38.5002 1.8005 114.5286
     38.8825 6.2438 115.7833
     39.2648 2.3162 117.5911
     39.6471 2.7662 118.9745
     40.0293 3.7931 120.5644
     40.4116 3.1272 122.0392
     40.7939 4.1541 123.6118
     41.1762 2.7102 125.0114
     41.5585 1.7984 125.8758
     41.9408 8.7761 127.5448
     42.3231 2.6530 129.3175
     42.7054 2.3454 130.6063
     43.0877 3.1585 131.7365
     43.4700 3.0037 133.4612
     43.8522 3.6896 135.6116
     44.2345 1.2521 136.6284
     44.6168 2.4126 137.7304
     44.9991 3.6430 139.3980
     45.3814 2.7095 140.8959
     45.7637 2.5081 141.9716
     46.1460 2.9107 143.4443
     46.5283 2.5387 144.6240
     46.9106 2.0357 145.5514
     47.2929 4.2370 146.9894
     47.6751 3.2365 148.4852
     48.0574 2.3583 149.7223
     48.4397 4.2856 151.2140
     48.8220 5.0998 152.8784
     49.2043 2.3286 154.2909
     49.5866 3.1055 155.4513
     49.9689 3.1392 156.8813
     50.3512 6.0553 158.5732
     50.7335 3.7133 160.0305
     51.1158 3.1160 161.6853
     51.4980 2.7312 163.2022
     51.8803 2.5048 164.4029
     52.2626 2.9166 165.6161
     52.6449 6.3509 166.9794
     53.0272 1.9870 168.9784
     53.4095 2.6518 169.9964
     53.7918 3.2672 171.3858
     54.1741 3.0702 172.8902
     54.5564 2.7503 174.4062
     54.9387 3.7592 175.8378
     55.3210 6.4728 177.4922
     55.7032 4.6611 179.6217
     56.0855 2.7185 181.0946
     56.4678 3.1558 182.3321
     56.8501 3.0021 183.7281
     57.2324 3.1006 184.8764
     57.6147 4.7312 186.5964
     57.9970 4.4600 188.0836
     58.3793 2.0574 189.0588
     58.7616 2.9324 190.5211
     59.1439 3.3260 191.7772
     59.5261 3.4805 193.6257
     59.9084 5.9422 195.8989
     60.2907 3.8420 197.8944
     60.6730 3.6672 199.1359
     61.0553 2.6621 201.2943
     61.4376 0.6075 202.3476
     61.8199 3.3907 203.1078
     62.2022 5.0299 205.1156
     62.5845 3.8003 207.0825
     62.9668 4.6251 208.8471
     63.3490 5.4375 210.7103
     63.7313 3.0633 212.4469
     64.1136 3.5749 213.7691
     64.4959 4.0115 215.5415
     64.8782 3.5681 217.4125
     65.2605 3.5177 219.1145
     65.6428  13.1388 220.9464
     66.0251 1.8041 222.4748
     66.4074 5.0331 225.5945
     66.7897 4.3162 226.9799
     67.1720 3.7176 229.8725
     67.5542 3.9448 232.0067
     67.9365 3.5539 234.1589
     68.3188 3.3421 235.5776
     68.7011 2.2075 236.8645
     69.0834 4.9186 238.9444
     69.4657 4.2211 240.8633
     69.8480 3.9423 242.5376
     70.2303 4.0644 244.2671
     70.6126 3.6375 246.1319
     70.9949 3.9486 247.6578
     71.3771 2.9952 249.1635
     71.7594 3.5267 250.8691
     72.1417 3.1621 253.3409
     72.5240 2.3290 255.3381
     72.9063 2.9325 256.3761
     73.2886 3.4627 258.2521
     73.6709 2.8040 260.0635
     74.0532 3.7230 261.6868
     74.4355 4.0987 263.4823
     74.8178 2.7974 265.2889
     75.2000 3.5698 267.0176
     75.5823 5.5562 268.9797
     75.9646 3.5957 270.7769
     76.3469 3.7179 272.3683
     76.7292 4.8844 274.2010
     77.1115 3.4350 276.2103
     77.4938 4.1159 277.7512
     77.8761 3.5221 279.7449
     78.2584 3.6947 281.4443
     78.6407 3.6475 283.1527
     79.0230 3.1015 284.4834
     79.4052 3.2265 286.6454
     79.7875 4.1762 288.6085
     80.1698 2.7678 290.6595
     80.5521 4.1596 292.2022
     80.9344 4.9073 293.9263
     81.3167 4.2238 295.4311
     81.6990 4.6367 297.5411
     82.0813 4.4967 299.4183
     82.4636 3.4577 301.4738
     82.8459 3.5392 302.9810
     83.2281 3.9662 304.3338
     83.6104 3.0630 306.1091
     83.9927 3.4532 307.5798
     84.3750 3.1818 308.8136
     84.7573 3.1771 310.1331
     85.1396 4.4062 311.6400
     85.5219 2.9414 313.1391
     85.9042 3.1408 314.4284
     86.2865 3.2387 315.7901
     86.6688 1.7396 316.9328
     87.0510 1.4259 317.6050
     87.4333 1.8196 318.2627
     87.8156 1.3838 319.1901
     88.1979 0.5731 319.5659
     88.5802 0.4081 319.7527
     88.9625 0.2088 319.8876
     89.3448 0.1317 319.9522
     89.7271 0.0000 320.0000
     90.1094 0.0000 320.0000
     90.4917 0.0000 320.0000
     90.8739 0.0000 320.0000
     91.2562 0.0000 320.0000
     91.6385 0.0000 320.0000
     92.0208 0.0000 320.0000
     92.4031 0.0000 320.0000
     92.7854 0.0000 320.0000
     93.1677 0.0000 320.0000
     93.5500 0.0000 320.0000
     93.9323 0.0000 320.0000
     94.3146 0.0000 320.0000
     94.6969 0.0000 320.0000
您好，請(qǐng)問(wèn)是這個(gè)么，我的是SnO2，這樣看電子是不是都分布在20以后

贊一下

回復(fù)此樓

3樓2012-03-27 15:24:59

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

thinkllh

鐵桿木蟲(chóng) (正式寫手)

應(yīng)助: 34 (小學(xué)生)
金幣: 6569.1
散金: 50
紅花: 1
帖子: 538
在線: 157小時(shí)
蟲(chóng)號(hào): 715800
注冊(cè): 2009-03-05
性別: GG
專業(yè): 極端條件下使用的金屬材料

是這樣的，不過(guò)是-20，你的體系電子能量都大于 -20eV。

贊一下

回復(fù)此樓

» 本帖已獲得的紅花（最新10朵）

dfy50

Thinkwiththeworld.

4樓2012-03-27 16:50:49

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

查看全部 9 個(gè)回答

普通表情龍兔虎貓

最具人氣熱帖推薦 [查看全部]		作者	回/看	最后發(fā)表

[考研] 070300一志愿211，312分求調(diào)劑院校 +8	小黃鴨寶 2026-03-30	8/400	2026-03-31 12:23 by 無(wú)際的草原
[考研] 考研調(diào)劑求助 +3	13287130938 2026-03-31	3/150	2026-03-31 12:22 by Dyhoer
[考研] 085600 295分求調(diào)劑 +9	W55j 2026-03-30	11/550	2026-03-31 12:21 by 無(wú)際的草原
[考研] 材料專碩調(diào)劑 +12	椰椰。 2026-03-29	12/600	2026-03-31 10:52 by foria
[考研] 本科211生物醫(yī)學(xué)工程085409求調(diào)劑339分 +5	里子木yy 2026-03-29	5/250	2026-03-31 10:44 by WWM123
[考研] 284求調(diào)劑 +5	小熊～～ 2026-03-31	5/250	2026-03-31 10:22 by sophie2180
[考研] 本2一志愿C9-333分，材料科學(xué)與工程，求調(diào)劑 +5	升升不降 2026-03-31	5/250	2026-03-31 09:18 by 535743368
[考研] 279求調(diào)劑 +12	j的立方 2026-03-29	12/600	2026-03-30 20:30 by dick_runner
[考研] 一志愿廈門大學(xué)材料工程專碩354找調(diào)劑�。�！ +5	貝唄鋇鋇 2026-03-30	5/250	2026-03-30 18:16 by 無(wú)際的草原
[考研] 296求調(diào)劑 +10	彼岸t 2026-03-29	10/500	2026-03-30 10:50 by 探123
[考研] 305求調(diào)劑 +8	RuiFairyrui 2026-03-28	8/400	2026-03-29 08:22 by fmesaito
[考研] 071000生物學(xué)求調(diào)劑，初試成績(jī)343 +7	小小甜面團(tuán) 2026-03-25	7/350	2026-03-28 20:25 by 唐沐兒
[考研] 085701環(huán)境工程，267求調(diào)劑 +16	minht 2026-03-26	16/800	2026-03-28 12:16 by zllcz
[考研] 295求調(diào)劑 +5	1428151015 2026-03-27	6/300	2026-03-28 04:04 by fmesaito
[考研] 266求調(diào)劑 +11	陽(yáng)陽(yáng)哇塞 2026-03-27	12/600	2026-03-27 17:56 by yu221
[考研] 274求調(diào)劑 +17	顧九笙要謙虛 2026-03-24	23/1150	2026-03-27 15:16 by caszguilin
[考研] 0703化學(xué)338求調(diào)劑！ +6	Zuhui0306 2026-03-26	7/350	2026-03-27 10:35 by shangxh
[考研] 341求調(diào)劑 +7	青檸檬1 2026-03-26	7/350	2026-03-27 00:19 by wxiongid
[考研] 各位老師您好：本人初試372分 +5	jj涌77 2026-03-25	6/300	2026-03-25 14:15 by mapenggao
[考研] 080500求調(diào)劑 +3	zzzzfan 2026-03-24	3/150	2026-03-24 16:38 by barlinike