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²ÉÓÃlambda.in¼ÆËã³ö³¬µ¼Î¶ȣ¬ÏÔʾÔÚlambda.outÀïÃ棬¶ÔÓ¦²»Í¬µÄlambdaÓв»Í¬µÄ³¬µ¼Î¶ȣ¬ÄÇôӦ¸ÃÈ¡ÄÇÒ»¸öÊʺϰ¡£¿Ð´ÎÄÕµĻ°£¬Ó¦¸ÃÈ¡ÄÇÒ»¸ö¿ÉÐУ¿Çë´óÏÀÃǸøµã½¨Ò飿ÓÐÈË˵ÊÇÒª¿´ÊÕÁ²µÄÒ»¸ö£¬²»ÖªµÀÕâ¸öÊÕÁ²Ö¸µÄÊÇʲôÊÕÁ²£¿
lambda.inÈçÏ£º
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.outÈçÏ£º
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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