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Little modification on how PAW data is read at restart, I think this is the 

correct way (but cannot be 100% sure it is).
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5444 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
paulatto 2009-02-25 15:45:22 +00:00
parent 940ff087ed
commit 105f1453dc
1 changed files with 4 additions and 2 deletions
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6
PW/read_file.f90
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@ -44,7 +44,7 @@ SUBROUTINE read_file()
USE xml_io_base, ONLY : pp_check_file
USE uspp, ONLY : okvan, becsum
USE paw_variables, ONLY : okpaw, ddd_PAW
USE paw_onecenter, ONLY : paw_potential
USE paw_onecenter, ONLY : paw_potential, paw_symmetrize
USE paw_init, ONLY : paw_init_onecenter, allocate_paw_internals
USE ldaU, ONLY : eth
!
@ -244,7 +244,9 @@ SUBROUTINE read_file()
!
CALL init_us_1()
IF (okpaw) then
CALL compute_becsum(1)
!CALL compute_becsum(1)
rho%bec = becsum
CALL PAW_symmetrize(rho%bec)
CALL PAW_potential(rho%bec, ddd_PAW)
ENDIF
CALL newd()