[Pw_forum] can't write data in output file with hybrid functional
toufik esssakhri
tousak at hotmail.fr
Thu Dec 4 11:04:56 CET 2014
Dear all
i wan't to do hybrid functional using qe-5.0.1, everything goes fine but when i see in the output file i can't find these data:
§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§
! total energy = ....
Harris-Foulkes estimate = ....
estimated scf accuracy < ....
..............................................................
..............................................................
..............................................................
§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§
in other words
tail -10 output
8.7550 8.7661 8.8808 9.1043 9.1346 9.2484 9.3708 9.4283
9.4396 9.7129 9.7169 9.8411 9.8475 9.9007 9.9847 10.0890
10.2332 10.3052 10.4144 10.4266 10.4702 10.5689 10.6423 10.8029
10.8265 10.9098 11.0637 11.2631 11.3313 11.3628 11.5007 11.6385
11.7071 11.7947 11.8203 11.9420 12.2173 12.4704 12.5532 12.8519
12.8764 12.9946 13.1841 13.3356 13.5227 13.5993 13.6813 13.6912
13.7185 13.7935 13.8924 14.0296 14.0413 14.1335 14.1339 14.4890
14.5638 14.7179 14.7541
the Fermi energy is 12.3962 ev
i do not understand why such problem occurs!!
any suggestion will be appreciated
taoufik
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