[Pw_forum] Different TRC will be obtained for the same system?

[Wang Qinjing]

Dear all:

I am a new PWSCF user and I was confused by two things.

One thing is different TRC (Transimission coefficient) at the same energy point will be obtained for the same system. After get the wave functions by the scf calculation, I tried to get the TRC. First I just calculate the TRC at the fermi energy, i.e., the inputfile cond.in for the pwcond.x fiis as follows:

=========
    energy0=0.0d0,
    denergy=0.0d0,
/
    1
    0.0  0.0  1.0
1
  0.0
=========
in this way the TRC at fermi energy is about 0.106

But if I calculate the TRCs for different energies, i.e., the input file for the pwcond.x is as:

========
    energy0=2.0d0,
    denergy=-0.02d0,
/
 1
    0.0  0.0  1.0
201
========
in this way a series of TRC is obtained and the TRC at fermi energy is 5*10^-3. There must be something wrong. Is it a bug? or related to the complie problem?

Thank you in advance.

Yours Wang


------------------------------------
王秦镜，复旦大学物理系研究生
Wang Qinjing, Physics Department, 
Fudan University
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