[Wien] (no subject)
zhang YS Zhang
zhangysthinker at hotmail.com
Wed Sep 3 11:10:19 CEST 2003
Dear sir:
I calculate a large system. In the initialion, all sees ok except the
symmetry.
In the case.outputs. There are some informations like this:
DETERMINATION OF POINTGROUP FOR ALL POSITIONS
........................
.........................
.........................
H 26 : 16 Atoms, Index 993 to ***
H 27 : 16 Atoms, Index *** to ***
H 28 : 16 Atoms, Index *** to ***
H 29 : 16 Atoms, Index *** to ***
H 30 : 16 Atoms, Index *** to ***
H 31 : 16 Atoms, Index *** to ***
H 32 : 16 Atoms, Index *** to ***
H 33 : 16 Atoms, Index *** to ***
H 34 : 16 Atoms, Index *** to ***
number of atoms: ***
...............................
That seems during the DETERMINATION OF POINTGROUP ,only the number of atmo
below 1000 can be outputed correctly. But this seems not to affect the next
lsart or dstar. I am not sure about it. Can I can neglect it safely?
And I use the version wien2k (about september, 2002)
Best wishes
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