[molpro-user] How to solve the I/O error?
der Anbeter des Geistes
945129408 at qq.com
Fri Apr 13 04:54:02 CEST 2018
Dear Molpro' users
I ran a SCF calculation by DKH Hamilition. After the Computing Douglas-Kroll integrals, the program exit and suggest that
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 6528397602. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 137 SEGMENT LENGTH: 47998710 RECORD LENGTH: 262144
Memory used in sort: 48.29 MW
ERROR WRITING 32768 WORDS AT OFFSET 6930268160. TO FILE24 IMPLEMENTATION=eaf FILE HANDLE= 3 IERR= -1999
? Error
? I/O error
? The problem occurs in writew
My input file is
***,KX781
memory,500,m
file,2,KX781.wfu,new
gprint,basis,orbital,civector;
gthresh,printci=0.05;
geometry={angstrom,noorient;
……
}
basis={…… }
dkroll=1
dkho=2
{rhf;
occ,126;
closed,119;
wf,247,1,5;
save,2100.2;
}
put,molden,KX781.molden
Since no old wfu was used why appears the I/O error? Could you tell me how can I solve this problem? Thanks very much
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