VSCF: "End of File"

start waterVSCF
SCRATCH_DIR /scratch/cchang/waterVSCF
MEMORY total 6000 MB

TITLE "Test calculations on water VSCF"

geometry units angstroms
H       0.27474509      0.66177957      2.98342420
O       0.06937180      -0.00529909     2.29633233
H       -0.65124955     -0.61630033     2.56720426
end

charge 0

basis "ao basis"
   * library ahlrichs_vtz
end

dft
   xc b3lyp
   vectors output H2O.movecs
   iterations 999
   grid fine
end

driver
   tight
   maxiter 100
   xyz optimization
end

task dft optimize

task dft frequencies

vscf
   coupling pair
   iexcite 1
end

task dft vscf

...
                    13
 >End of File
37:37:cphf_solve2:SCF residual greater than 1d-2:: -1
...
(rank:53 hostname:n1066 pid:53268):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0
...
 cphf_solve2:SCF residual greater than 1d-2        0
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 This error has not yet been assigned to a category
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