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 *********
...
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.