Okay, removing --enable-i4 and unsetting USE_I4FLAGS appears to fix the previous error. However, with a test input file:
start nw-test-bgq
scratch_dir /gpfs/u/scratch/QSFC/QSFCbcjm
geometry noautosym
H 0.0000 0.0000 -0.5000
H 0.0000 0.0000 0.5000
end
basis spherical
H library "aug-cc-pvtz"
end
dft
xc m11
grid xfine
maxiter 100
end
title "H2 geometry optimization, aug-cc-pvtz"
task dft optimize
I get the following error:
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -0.99964326
Negative value orthog: -0.134681141935900293E+273
Negative value orthog: -0.134681141935900293E+273
Negative value orthog: -0.134681141935900293E+273
Negative value orthog: -0.134681141935900293E+273
Negative value orthog: -0.134681141935900293E+273
Negative value orthog: -0.134681141935900293E+273
------------------------------------------------------------------------
ga_orthog: negative 1
Do you have any insight regarding this error?
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