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gswylq

木虫 (正式写手)

应助: 10 (幼儿园)
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虫号: 659377
注册: 2008-11-21
专业: 金属材料的凝固与结晶学

[求助] 就算出的超导温度取那一个合适？

采用lambda.in计算出超导温度，显示在lambda.out里面，对应不同的lambda有不同的超导温度，那么应该取那一个适合啊？写文章的话，应该取那一个可行？请大侠们给点建议？有人说是要看收敛的一个，不知道这个收敛指的是什么收敛？
lambda.in如下：

9.89  0.12  1 ! emax (something more than highest phonon mode in THz), degauss, smearing method
12
0.000000 0.000000  0.000000 1          ! Number of q-points for which EPC is calculated,
0.000000 0.000000  0.202303 1 ! the first q-point, use kpoints.x program to calculate
0.000000 0.230940  0.000000 3  ! q-points and their weight
0.000000 0.230940  0.202303 3  !
0.000000 0.230940 -0.202303 3  ! 4th q-point, qx,qy,qz
0.000000 0.461880  0.000000 3  !
0.000000 0.461880  0.202303 3  !
0.000000 0.461880 -0.202303 6  !
0.200000 0.346410  0.000000 3  ! the last q-point
0.200000 0.346410  0.202303 6
0.200000 0.577350  0.000000 3
0.200000 0.577350  0.202303 3
elph. 0.000000. 0.000000. 0.000000
elph. 0.000000. 0.000000. 0.202303 ! elph output file names,
elph. 0.000000. 0.230940. 0.000000 ! in the same order as the q-points before
elph. 0.000000. 0.230940. 0.202303
elph. 0.000000. 0.230940.-0.202303
elph. 0.000000. 0.461880. 0.000000
elph. 0.000000. 0.461880. 0.202303
elph. 0.000000. 0.461880.-0.202303
elph. 0.200000. 0.346410. 0.000000
elph. 0.200000. 0.346410. 0.202303
elph. 0.200000. 0.577350. 0.000000
elph. 0.200000. 0.577350. 0.202303                      ! Allen-Dynes formula for T_c (via \omega_log)
0.10                   ! \mu the Coloumb coefficient in the modified

lambda.out如下：
   lambda = 1.084221 (  1.084221)  <log w>=  307.706K  N(Ef)= 4.517842 at degauss=0.005
   lambda = 0.566371 (  0.566371)  <log w>=  310.745K  N(Ef)= 3.587039 at degauss=0.010
   lambda = 0.448274 (  0.448275)  <log w>=  312.233K  N(Ef)= 3.533603 at degauss=0.015
   lambda = 0.387066 (  0.387072)  <log w>=  312.263K  N(Ef)= 3.730138 at degauss=0.020
   lambda = 0.366829 (  0.366841)  <log w>=  310.417K  N(Ef)= 4.094577 at degauss=0.025
   lambda = 0.373813 (  0.373831)  <log w>=  308.541K  N(Ef)= 4.489714 at degauss=0.030
   lambda = 0.388700 (  0.388722)  <log w>=  307.529K  N(Ef)= 4.808704 at degauss=0.035
   lambda = 0.402516 (  0.402541)  <log w>=  307.161K  N(Ef)= 5.035879 at degauss=0.040
   lambda = 0.412947 (  0.412974)  <log w>=  307.129K  N(Ef)= 5.189173 at degauss=0.045
   lambda = 0.420063 (  0.420091)  <log w>=  307.208K  N(Ef)= 5.289633 at degauss=0.050
lambda       omega_log       T_c
1.08422    307.706          22.056
0.56637    310.745             4.603
0.44827    312.233             1.575
0.38707    312.263             0.611
0.36683    310.417             0.399
0.37381    308.541             0.462
0.38870    307.529             0.621
0.40252    307.161             0.794
0.41295    307.129             0.943
0.42006    307.208             1.052

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