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zhenzidan新蟲 (初入文壇)
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[求助]
pwscf計算超導(dǎo)轉(zhuǎn)變溫度 已有2人參與
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最近用pwscf計算超導(dǎo)轉(zhuǎn)變溫度,用的是最新版本(5.1),按照師兄所言,取最后接近收斂的Tc=20K即可。但有個問題:在最后輸出的lambda.out文件(見下文)中,默認(rèn)輸出的degauss變化很大(0.020到0.600),從而導(dǎo)致N(Ef)的值和Tc的變化也很大,對比了5.0的版本,發(fā)現(xiàn)5.0版本的輸出的lambda.out中,degauss默認(rèn)輸出只有0.005到0.05,因此5.1算出來的結(jié)果就不能取最后接近收斂的Tc=20 K了,不知道我的理解是否正確,懇請各位指點,謝謝! 附5.1版本的lambda.out文件: lambda = 0.189642 ( 0.189293) <log w>= 868.577K N(Ef)= 2.282784 at degauss=0.020 lambda = 0.225349 ( 0.225151) <log w>= 824.337K N(Ef)= 2.501259 at degauss=0.040 lambda = 0.268664 ( 0.268490) <log w>= 826.683K N(Ef)= 2.807269 at degauss=0.060 lambda = 0.305953 ( 0.305711) <log w>= 834.678K N(Ef)= 3.116082 at degauss=0.080 lambda = 0.337887 ( 0.337570) <log w>= 838.878K N(Ef)= 3.394924 at degauss=0.100 lambda = 0.368098 ( 0.367726) <log w>= 836.917K N(Ef)= 3.646690 at degauss=0.120 lambda = 0.399433 ( 0.399031) <log w>= 828.882K N(Ef)= 3.878951 at degauss=0.140 lambda = 0.432727 ( 0.432336) <log w>= 815.718K N(Ef)= 4.096595 at degauss=0.160 lambda = 0.467553 ( 0.467219) <log w>= 799.440K N(Ef)= 4.301970 at degauss=0.180 lambda = 0.503118 ( 0.502885) <log w>= 782.463K N(Ef)= 4.495636 at degauss=0.200 lambda = 0.538240 ( 0.538141) <log w>= 766.386K N(Ef)= 4.676941 at degauss=0.220 lambda = 0.571782 ( 0.571836) <log w>= 752.378K N(Ef)= 4.844604 at degauss=0.240 lambda = 0.603029 ( 0.603241) <log w>= 740.900K N(Ef)= 4.997265 at degauss=0.260 lambda = 0.631527 ( 0.631891) <log w>= 732.094K N(Ef)= 5.133888 at degauss=0.280 lambda = 0.656678 ( 0.657184) <log w>= 725.565K N(Ef)= 5.253952 at degauss=0.300 lambda = 0.678616 ( 0.679248) <log w>= 721.060K N(Ef)= 5.357470 at degauss=0.320 lambda = 0.697467 ( 0.698207) <log w>= 718.221K N(Ef)= 5.444908 at degauss=0.340 lambda = 0.713189 ( 0.714022) <log w>= 716.654K N(Ef)= 5.517070 at degauss=0.360 lambda = 0.726153 ( 0.727065) <log w>= 716.244K N(Ef)= 5.574981 at degauss=0.380 lambda = 0.736509 ( 0.737483) <log w>= 716.652K N(Ef)= 5.619785 at degauss=0.400 lambda = 0.744609 ( 0.745634) <log w>= 717.738K N(Ef)= 5.652671 at degauss=0.420 lambda = 0.750644 ( 0.751709) <log w>= 719.388K N(Ef)= 5.674820 at degauss=0.440 lambda = 0.754762 ( 0.755859) <log w>= 721.377K N(Ef)= 5.687369 at degauss=0.460 lambda = 0.757349 ( 0.758468) <log w>= 723.722K N(Ef)= 5.691388 at degauss=0.480 lambda = 0.758516 ( 0.759650) <log w>= 726.340K N(Ef)= 5.687870 at degauss=0.500 lambda = 0.758469 ( 0.759614) <log w>= 729.163K N(Ef)= 5.677722 at degauss=0.520 lambda = 0.757196 ( 0.758346) <log w>= 732.148K N(Ef)= 5.661772 at degauss=0.540 lambda = 0.755147 ( 0.756297) <log w>= 735.273K N(Ef)= 5.640764 at degauss=0.560 lambda = 0.752240 ( 0.753387) <log w>= 738.456K N(Ef)= 5.615367 at degauss=0.580 lambda = 0.748602 ( 0.749743) <log w>= 741.707K N(Ef)= 5.586178 at degauss=0.600 lambda omega_log T_c 0.18964 868.577 0.000 0.22535 824.337 0.000 0.26866 826.683 0.001 0.30595 834.678 0.016 0.33789 838.878 0.096 0.36810 836.917 0.304 0.39943 828.882 0.728 0.43273 815.718 1.458 0.46755 799.440 2.542 0.50312 782.463 3.963 0.53824 766.386 5.634 0.57178 752.378 7.435 0.60303 740.900 9.259 0.63153 732.094 11.027 0.65668 725.565 12.656 0.67862 721.060 14.128 0.69747 718.221 15.432 0.71319 716.654 16.549 0.72615 716.244 17.499 0.73651 716.652 18.282 0.74461 717.738 18.919 0.75064 719.388 19.419 0.75476 721.377 19.786 0.75735 723.722 20.048 0.75852 726.340 20.210 0.75847 729.163 20.285 0.75720 732.148 20.269 0.75515 735.273 20.197 0.75224 738.456 20.058 0.74860 741.707 19.862 |
第一性原理計算 |
銅蟲 (小有名氣)
新蟲 (初入文壇)
新蟲 (初入文壇)
銅蟲 (小有名氣)
新蟲 (初入文壇)
鐵桿木蟲 (著名寫手)

銅蟲 (小有名氣)
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