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[abinit-forum] GW calculation


Chronological Thread 
  • From: <mailoliver@163.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] GW calculation
  • Date: Mon, 5 May 2008 16:43:00 +0200

Dear all:

I try to calculate the quasiparticle band structure of BaTe by GW method. I
try
to output the eigenvalues of all the occupied and some unoccupied states. But
the GW eigenvalues is disordered at some kpoints. For example:
**************************************************************************
k = 0.000 -0.500 0.000
Band E0 <VxcLDA> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -14.248 -11.092 -17.036 6.414 5.527 0.819 -8.494 2.599 -11.649
2 -7.869 -8.686 -11.792 3.219 0.707 -0.415 -8.606 0.080 -7.788
3 -5.074 -9.601 -11.421 2.381 0.771 -0.296 -9.168 0.433 -4.641
4 -5.074 -9.601 -11.421 2.387 0.772 -0.296 -9.163 0.438 -4.636
5 -2.693 -5.567 -1.034 -3.028 0.779 -0.284 -4.395 1.172 -1.521
6 0.033 -7.189 -3.251 -1.571 0.830 -0.205 -5.225 1.964 1.997
7 0.875 -6.928 -2.767 -2.379 0.763 -0.311 -5.569 1.360 2.234
8 1.199 -6.064 -1.072 -2.702 0.767 -0.304 -4.308 1.756 2.955
9 1.246 -6.658 -1.912 -2.546 0.752 -0.329 -5.003 1.655 2.902
10 1.911 -7.434 -2.497 -2.356 0.767 -0.303 -5.453 1.981 3.892
11 1.911 0.000 0.000 -0.618 0.949 -0.054 -0.586 -0.586 1.324
12 2.061 0.000 0.000 -0.618 0.949 -0.054 -0.586 -0.586 1.475
13 2.061 0.000 0.000 -0.618 0.949 -0.054 -0.586 -0.586 1.475
14 3.087 0.000 0.000 -0.618 0.949 -0.054 -0.586 -0.586 2.500
15 3.181 0.000 0.000 -0.618 0.949 -0.054 -0.586 -0.586 2.595
16 4.261 0.000 0.000 -0.618 0.949 -0.054 -0.586 -0.586 3.675
********************************************************************************
We can find that the 10th eigenvalue of GW is larger than 11th and 12th ones.
This is right?

Tieyu Lu



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