The ABINIT Users Mailing List ( CLOSED )

["D. R. Hamann" <drh@bell-labs.com>]

Dear Kevin,

Thank you for sending the more complete output.  Seeing the line where
the error occured, I remembered a bug fix that I thought had been done
prior to 4.3.3, but apparently not (It is fixed in 4.4.2).  You can fix
this easily yourself in 4.3.3 by simply deleteing the two lines indicated
in the attachment.  I'd appreciate a response to let me know that this
fixes your abort.  This but only occurs for mkmem 0 or mkmem1 0.

Ignore the attachment in my last posting - it was the "uncorrected"
excerpt.  The one indicating corrections is now attached.

D. R. Hamann

-- 
D. R. Hamann				Phone: 908-582-4454
Director, Theoretical Materials    	Fax:   908-582-4702
  Physics Research (retired)		email: drh@physics.bell-labs.com
Bell Laboratories 
Lucent Technologies
700 Mountain Ave, Room 1D-371
Murray Hill, NJ 07974-0636 USA

***** Src_6response/nselt3.f starting at line # 325 *****

   if (mkmem==0) then
!   Read (k+G) basis sphere data (same for each spin)
    call rdnpw(ikpt,isppol,nband_k,npw_k,nspinor,0,unkg)

!   Read sphere data centered at k in unkg, then k+g data
    read (unkg) ***** BUG - DELETE THIS LINE #330 *****
    read (unkg) ((kg_k(ii,muig),ii=1,3),muig=1,npw_k)

   else

    kg_k(:,1:npw_k)=kg(:,1+ikg:npw_k+ikg)

!  End if for choice governed by mkmem
   end if

   wtk_k=wtk_rbz(ikpt)

   if (mk1mem==0) then
!   Read (k+q+G) basis sphere data (same for each spin)
    call rdnpw(ikpt,isppol,nband_k,npw1_k,nspinor,0,unkg1)

!   Read sphere data centered at k in unkg, then k+g data
    read (unkg1) ***** BUG - DELETE THIS LINE #347 *****
    read (unkg1) ((kg1_k(ii,muig),ii=1,3),muig=1,npw1_k)

   else