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sulisha_agrh

新虫 (小有名气)

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虫号: 3638590
注册: 2015-01-10
性别: MM
专业: 凝聚态物性I:结构、力学和

[求助] QE(Pwscf)计算电声耦合求助

求大神指导在lambda.in文件中的K点以及权重如何写

36.635825  0.01  1 ! emax (something more than highest phonon mode in THz), degauss, smearing method
  16       ! Number of q-points for which EPC is calculated,
0.0000000 0.0000000 0.0000000  0.0092593
0.1178511 0.1178511  -0.1178511  0.0740741
0.2357023 0.2357023  -0.2357023  0.0740741
-0.3535534  -0.3535534 0.3535534  0.0370370
0.0000000 0.2357023 0.0000000  0.0555556
0.1178511 0.3535534  -0.1178511  0.2222222
-0.4714045  -0.2357023 0.4714045  0.2222222
-0.3535534  -0.1178511 0.3535534  0.2222222
-0.2357023 0.0000000 0.2357023  0.1111111
0.0000000 0.4714045 0.0000000  0.0555556
-0.5892557  -0.1178511 0.5892557  0.2222222
-0.4714045 0.0000000 0.4714045  0.1111111
0.0000000  -0.7071068 0.0000000  0.0277778
-0.7071068  -0.2357023 0.4714045  0.2222222
-0.5892557  -0.1178511 0.3535534  0.2222222
0.0000000  -0.7071068  -0.2357023  0.1111111
elph. 0.000000. 0.000000. 0.000000 ! elph output file names,
elph. 0.117851. 0.117851.-0.117851
elph. 0.235702. 0.235702.-0.235702 ! in the same order as the q-points before
elph.-0.353553.-0.353553. 0.353553
elph. 0.000000. 0.235702. 0.000000
elph. 0.117851. 0.353553.-0.117851
elph.-0.471405.-0.235702. 0.471405
elph.-0.353553.-0.117851. 0.353553
elph.-0.235702. 0.000000. 0.235702
elph. 0.000000. 0.471405. 0.000000
elph.-0.589256.-0.117851. 0.589256
elph.-0.471405. 0.000000. 0.471405
elph. 0.000000.-0.707107. 0.000000
elph.-0.707107.-0.235702. 0.471405
elph.-0.589256.-0.117851. 0.353553
elph. 0.000000.-0.707107.-0.235702
0.10                   ! \mu the Coloumb coefficient in the modified
                     ! Allen-Dynes formula for T_c (via \omega_log)

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