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lchchl

铜虫 (小有名气)

应助: 7 (幼儿园)
金币: 2462.4
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帖子: 229
在线: 160.4小时
虫号: 1677234
注册: 2012-03-09
专业: 凝聚态物性 II ：电子结构

[求助] 计算热导率时体系温度不断升高

运用EMD方法计算热导率时，体系的温度逐渐升高怎么办?
首先经过NVT和NVE控温，温度控制的较好，基本在300K左右。但是到compute  heat/flux来计算热导率时，温度就不断升高，以下是部分的热导率输出文件，第二列为温度，请各位达人指点！
20000000 310.89886 0.0026124852 0.0023073971 -0.0018543395 0.28842099 0.27023022 2.4248763 0.99450917
20400000 329.54413 0.0011705664 -0.00091670959 0.0047291086 0.28410521 0.26704016 2.3596976 0.97028098
20800000 325.94246 0.0050997311 0.0004581886 -0.005093809 0.28044677 0.2902728 2.3475608 0.97276011
21200000 308.35928 0.0033162684 0.0017698803 0.0030302003 0.27644652 0.28310082 2.3896383 0.98306189
21600000 325.58926  0.001728359 0.0024709733 -0.0027904607 0.27038328 0.28777435 2.5109706 1.0230427
22000000 332.27664 -0.0022011232 0.00048464222 -0.0013673104 0.26365989 0.27757622 2.7224732 1.0879031
22400000 321.66778 -0.0018006612 -0.0001315039 -0.0041244476 0.26591504 0.26859612 3.0002084 1.1782399
22800000 330.20115  0.000381188 -0.00094557067 4.2688146e-05 0.26446865 0.26300852    3.134398    1.220625
23200000 350.38995 0.0011775805 0.0014040456 -0.0021398193 0.25613659 0.31030421 3.1364645 1.2343018
23600000 333.06093 0.0028818017 0.0029971001 0.0029613393 0.24906509 0.3011017 3.1611492 1.2371053
24000000 333.34535 -0.0010024277 0.00097171465 -0.00092407691 0.24441667 0.29810231    3.078989 1.2071693
24400000 337.38788 -0.00068155697 0.0021768579 0.0010460793 0.24631872 0.29532042 3.1002878 1.2139757
24800000 339.52969 0.00075394534 -0.000309737 -0.0019261781 0.2337632 0.29159852 3.1550756 1.2268124
25200000 328.15148  0.001948982 -0.0010458991 0.0018403299 0.2267599 0.28859999 3.1139498 1.2097699
25600000 331.46192 0.0011427669 0.0014094266 0.0069028225 0.22286087 0.29003423 3.1063123 1.2064025
26000000 335.77052 0.0018131637 0.00018852282 0.0011438171 0.21913744 0.28313218 3.0027628 1.1683441
26400000 321.94891 -0.0031822428  0.001165755 0.0082711232 0.22621904 0.28713632 2.9771196 1.1634916
26800000 327.89503 0.00083582918 0.0024589036 -0.0025239954 0.24734411 0.28087478 2.9144519 1.1475569
27200000    338.5679 -0.0011853359 -0.0024517038 -0.0014439475 0.25124466 0.27665354 2.9546381 1.1608454
27600000 337.69155 -0.0030481846 -0.00043915608 -0.0017908327 0.24955332 0.26782533 2.9761733 1.1645173
28000000 321.69485 0.0016296051 0.00066665326 -0.0050469076 0.23705637 0.26208583 2.9169098    1.138684
28400000 316.64363 0.0014195435 0.00098089986 0.0051405664 0.23913253 0.25594627 2.9274898 1.1408562
28800000 345.55873 0.00089127828 -0.001208698 0.00079434146 0.24045438 0.2613395 2.9442538 1.1486826
29200000 337.81287 -0.0019648494  0.001165065 0.0030963297 0.23494112 0.25688043 2.9435685    1.14513
29600000 344.89699 -0.00077013323 -0.00088878792 0.0024778568 0.2343658 0.25060848 2.8856151 1.1235298
30000000 339.37901 -0.0019420718 0.0016236944 0.0026835257 0.22853006 0.28110599 2.8909716 1.1335359
30400000 340.78481 0.0017740391 -0.0024338094 -0.0041415365 0.23731945 0.25780598    2.91696 1.1373618
30800000 342.75903 0.0031107544 -0.00050335723  0.004436934 0.2337419 0.25812356 2.8716974 1.1211876
31200000 347.87154 -2.1431946e-05 -0.0027242193 -0.0010609397 0.22901619 0.25072202 2.8353745 1.1050376
31600000 350.76281 -0.0020056382 -0.0017343739 -0.0047907082 0.22375054 0.2521351 2.9208013    1.132229
32000000 355.36132 0.0017407585 -0.001616835 0.0038214332 0.22062653 0.2530523    2.832896 1.1021916
32400000 335.24705 -0.0013908609 0.0018571657 0.0014925052 0.22251125 0.24773514 2.8091995 1.0931486
32800000 340.61285 -0.00015712278 0.0058271597 0.0021146719    0.221679 0.24843477 2.7783331 1.0828156
33200000 324.16697 0.0010427628 -0.0026038187 -0.0034101458 0.22343793 0.24827292 2.8809079 1.1175396
33600000 357.19172 -0.0016719691 -0.0067308016 -0.0022482276 0.23103484 0.25372834 2.8195881 1.1014504
34000000 340.18225 0.00075437155 -6.4918746e-05 0.0013742933 0.22716854 0.26213314 2.7827316 1.0906778

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