| 11:39:31 AM PDT - Wed, Aug 28th 2013 |
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HI,
run title : m062x with cc-pvdz including vdw 3
optimization of system is finished successfully, but I have some doubt regarding the energies..
energy is step 5 is more than in step 6 though max force and max displace are least for step 6.
Is the energy in step 6 is final energy, orelse Do I need to include any keyword to get rid of this.
cat dimer_2_1.out | grep @
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -1476.37988500 0.0D+00 0.00004 0.00001 0.00000 0.00000 354.7
@ 1 -1476.37988458 4.2D-07 0.00037 0.00008 0.00205 0.00624 781.3
@ 2 -1476.37988395 6.3D-07 0.00026 0.00005 0.00097 0.00334 1424.5
@ 3 -1476.37988591 -2.0D-06 0.00023 0.00004 0.00168 0.00479 1851.5
@ 4 -1476.37988573 1.8D-07 0.00006 0.00001 0.00134 0.00391 2275.9
@ 5 -1476.37988606 -3.2D-07 0.00008 0.00002 0.00095 0.00224 2700.5
@ 6 -1476.37988594 1.2D-07 0.00003 0.00001 0.00062 0.00178 3055.9
@ 6 -1476.37988594 1.2D-07 0.00003 0.00001 0.00062 0.00178 3056.0
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