[CPMD-list] subroutine LSD_GGAX | NOT PROGRAMMED
cdy2000 at vip.sina.com
cdy2000 at vip.sina.com
Mon Sep 29 15:21:39 CEST 2003
Hello everybody!
When I am optimizing GEOMETRY, using keyword LSD and MULTIPLICITY, the error output file is
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= GEOMETRY OPTIMIZATION =
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NFI GEMAX CNORM ETOT DETOT TCPU
EWALD SUM IN REAL SPACE OVER 1* 1* 1 CELLS
STOPGM! STACK OF MAIN CALLS:
STOPGM! CALL FORCEDR
STOPGM! CALL FORCES
STOPGM! CALL VOFRHOB
STOPGM! CALL GCLSD
PROGRAM STOPS IN SUBROUTINE LSD_GGAX| NOT PROGRAMMED
I want to know how to solve the problem?
Thanks for any help
Sincerely Cao Dayong
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