Stress tensor during single point calculation
Rafael Soler-Crespo
rasole... at gmail.com
Fri May 9 21:30:36 UTC 2014
Hi all,
I'm trying to output the stress tensor during a ENERGY_FORCE calculation. I
know the stress tensor is being calculated because if I take off the flag
STRESS_TENSOR DIAGONAL_NUMERICAL then the calculation converges after
various SCF wavefunction optimizations, compared to when I have it off
(convergence after the one SCF wavefunction optimization). I'm trying to
print with:
&PRINT
&STRESS
FILENAME __STD_OUT__
ADD_LAST NUMERIC
&EACH
JUST_ENERGY 1
&END EACH
&END STRESS
&END PRINT
But it won't work. Any suggestions???
Thanks,
Rafa
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