Yambo Community Forum

Posted: **Tue Apr 22, 2014 9:43 am**

Dear all,

we are performing a GW calculation on a larger spin-polarized system using yambo Version 3.4.1 Revision 3187. The calculation seems to run fine and also the quasiparticle energies reported in the r_ file seem reasonable.
The o.qp file, however, shows some formatting problems: on some lines there are stars for the Spin_Pol and some lines are not properly indented (see excerpt below).

Code: Select all

...
#
#  K-point    Band       Eo         E-Eo       Sc(Eo)     Spin_Pol
#
   1.00000   82.00000   -3.29902    0.25330    3.86408    1.00000
   1.00000   82.00000   -3.29901    0.25374    3.86437   -1.00000
   1.00000   83.00000   -3.27218    0.20658    3.87286    1.00000
   1.00000   83.00000   -3.27218    0.20687    3.87303   -1.00000
   1.00000   84.00000   -3.26387   -0.20745    2.84224    1.00000
   1.00000   84.00000   -3.26387   -0.20836    2.84224   -1.00000
   1.00000   85.00000   -2.43899   -0.09244    2.36266    1.00000
   1.00000   85.00000   -2.43898   -0.09272    2.36254   -1.00000
 1.0000      86.00     -2.313     -.1630E-1   2.255     1.0000
 1.0000      86.00     -2.313     -.1094E-1   2.255     *********
 1.0000      87.00     -2.248     0.3731E-1   2.290     1.0000
 1.0000      87.00     -2.248     0.3680E-1   2.290     *********
 1.0000      88.00     -2.230     0.3697E-1   2.291     1.0000
 1.0000      88.00     -2.230     0.3504E-1   2.291     *********
 1.0000      89.00     -2.172     0.5066E-1   2.155     1.0000
 1.0000      89.00     -2.172     0.4935E-1   2.155     *********
 1.0000      90.00     -2.068     0.7198E-1   2.131     1.0000
 1.0000      90.00     -2.068     0.6771E-1   2.131     *********
...

Which lines are affected doesn't seem to be connected with the particular level, since in another run different lines were affected.
Has this been observed before? It might have to do with the size of the calculation. I hope this is indeed just a formatting problem and does not indicate problems in the calculation(?).

Best,
Leopold

P.S. The complete o.qp and r_ files are attached.

Posted: **Tue Apr 22, 2014 10:33 am**

Dear Leo,
thanks for reporting, we will check it.
It looks me a formatting problem, and should not indicate problem in the calculation, as the detailed output in the report file does look to behave well.
Best,

Daniele

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Formatting problem in o.qp file

Formatting problem in o.qp file

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