The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <Xavier.Gonze@uclouvain.be>]

Dear all,

Some more information about the bug in GW ...
(1) It is ONLY for the PAW case. Sorry for not mentioning it...
(2) If the typat list was  2 2 2 ... 1 1 1  ...    (instead of the  
ordered 1 1 1 .... 2 2 2 ...), this bug was indeed occuring.
(3) This affects also the use of the Wannier90 utility from ABINIT.

The bug is at lines 388 and 389 of src/65nonlocal/ctoctij.F90 , in  
ABINITv5.8.4 .
These lines

    arg=two_pi*(kpoint(1)*xred(1,iatm)+kpoint(2)*xred(2,iatm) 
+kpoint(3)*xred(3,iatm))
    phkxred(1,ia)=cos(arg);phkxred(2,ia)=sin(arg)

should become

    arg=two_pi*(kpoint(1)*xred(1,ia)+kpoint(2)*xred(2,ia) 
+kpoint(3)*xred(3,ia))
    phkxred(1,iatm)=cos(arg);phkxred(2,iatm)=sin(arg)

Hoping it helps,
Xavier