cphf solve2:SCF residual greater than 1d-2: What's this mean?


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Just Got Here
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