The ABINIT Users Mailing List ( CLOSED )

["Sergey Lisenkov" <proffess@yandex.ru>]

Dear Abinit authors,

Within geometry relaxation of a structure I got the next:

 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
 0.264 0.264 0.000 0.000 0.000 0.000
-P-0000  leave_test : synchronization done...
 mkrho: loop on k-points and spins done in parallel

,Min el dens=  1.0948E-03 el/bohr^3 at reduced coord.  0.0000  0.0000  0.0000
,Max el dens=  5.5403E-01 el/bohr^3 at reduced coord.  0.4815  0.0370  0.8889

,Min spin pol zeta= -6.9941E-05 at reduced coord.  0.8889  0.9630  0.8148
,Max spin pol zeta=  7.0210E-05 at reduced coord.  0.2963  0.4444  0.4444
-P-0000  leave_test : synchronization done...
BUG in print_ij

 *********** Rhoij (atom   1, ispden=1) **********
   3.23224   0.82478   0.11749   0.11749   0.11749  -0.00016  -0.00016  
-0.00016   0.00252   0.00252   0.00000   0.00252 ...
   0.82478   0.21075   0.02462   0.02462   0.02462  -0.00002  -0.00002  
-0.00002   0.00033   0.00033   0.00000   0.00033 ...
   0.11749   0.02462   1.05048   0.04009   0.04009  -0.00485  -0.00016  
-0.00016  -0.00648  -0.00873   0.00394   0.00360 ...
   0.11749   0.02462   0.04009   1.05048   0.04009  -0.00016  -0.00485  
-0.00016   0.00360  -0.00648  -0.00538  -0.00873 ...
   0.11749   0.02462   0.04009   0.04009   1.05048  -0.00016  -0.00016  
-0.00485  -0.00873   0.00360   0.00143  -0.00648 ...
  -0.00016  -0.00002  -0.00485  -0.00016  -0.00016   0.00002   0.00000   
0.00000   0.00010   0.00010  -0.00005   0.00000 ...
  -0.00016  -0.00002  -0.00016  -0.00485  -0.00016   0.00000   0.00002   
0.00000   0.00000   0.00010   0.00011   0.00010 ...
  -0.00016  -0.00002  -0.00016  -0.00016  -0.00485   0.00000   0.00000   
0.00002   0.00010   0.00000  -0.00006   0.00010 ...
   0.00252   0.00033  -0.00648   0.00360  -0.00873   0.00010   0.00000   
0.00010   2.07995   0.00091   0.00039   0.00091 ...
   0.00252   0.00033  -0.00873  -0.00648   0.00360   0.00010   0.00010   
0.00000   0.00091   2.07995  -0.00017   0.00091 ...
   0.00000   0.00000   0.00394  -0.00538   0.00143  -0.00005   0.00011  
-0.00006   0.00039  -0.00017   2.07988  -0.00022 ...
   0.00252   0.00033   0.00360  -0.00873  -0.00648   0.00000   0.00010   
0.00010   0.00091   0.00091  -0.00022   2.07995 ...
   ...  only 12  components have been written...

 *********** Rhoij (atom   1, ispden=2) **********
BUG in print_ij

I use 4.6.4 version and USPP-PAW pseudopotentials. Should I provide my input?

  Thanks,
    Sergey