We're running NWCHEM 6.1 on a 64-bit Linux RHEL5 system.
I have a user whose calculation stops with multiple occurrences of the error
cphf_solve2:SCF residual greater than 1d-2 0
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current input line :
133: task dft freq
cphf_solve2:SCF residual greater than 1d-2 0
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This error has not yet been assigned to a category
I have no idea what this means.
The input that produces this is available at
http://www.crc.nd.edu/~msuhovec/files/fc2_plus10.nw
The full output is available at
http://www.crc.nd.edu/~msuhovec/files/fc2_plus10.job.o440490
Any help much appreciated
Mark Suhovecky
HPC System Administrator
Center for Research Computing
University of Notre Dame
suhovecky@nd.edu
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