[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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