Hello,
I am confronted with a problem about frozen of cartesian coordinate. In my job, I freeze part of the atoms, but the results show that the frozen part also changed its sructure during the optimization. Can anyone tell me why? Here, the ridft method was used. The command is : jobex -ri -statpt >log & .
My coord is as below:
$coord
-15.78808767711888 1.35706938996940 -3.58591149056990 h f
-17.61294017544903 -2.68853415527876 -4.35987535060571 h f
-12.15951239458491 -1.55255456462909 3.06823893688816 h f
-16.99599222989750 4.24025085289978 5.74044436091013 c f
-15.39752868349962 4.68080141266895 7.77384618675647 c f
-11.81677370897370 3.85213291369811 5.08995592136968 c f
-13.39515881508545 3.52153218811110 2.98403292463207 c f
-12.80527409861645 4.47006559581400 7.43485806055160 c f
-16.01029570329447 3.66491072005276 3.38488971914240 c f
-19.01166685116698 4.36461646693453 5.95489371742607 h f
-9.81358609914043 3.60474087822326 4.98393227778997 h f
-11.53133421921200 4.74201553634997 8.99042384792719 h f
-17.29748555237826 3.34930437082817 1.84765949604845 h f
-12.40515490221742 2.80573120459908 0.33960319443931 c f
-16.83489575303964 -6.26548153844764 -1.44995389633859 h f
-16.15067865942639 5.16648735680266 9.58641058627900 h f
-14.47581149870707 9.84340710082935 -6.82407731355550 h f
3.93813148287267 6.42062078427965 0.06105253315403 h f
3.71287145364918 -1.79434282355324 0.01368256590715 h f
-7.05311008884949 3.43848966992064 -3.04511262832064 li
$end
The $optimize is following
$optimize
internal off
cartesian on
global off
basis off logarithm
In addition, my version of Turbo is V5.7. What is the problem with my jobs? Thanks