[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 
 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20141204/55af73f2/attachment.html>


More information about the users mailing list