Dear all,<br> I have a problem in restarting the optimization job. For illustrating this, i have taken simple input file which runs faster (within a minute). <br>Initially, geometry optimization is performed by fixing atomic positions of few atoms and then, do optimization with no constraints. <br>
For restarting the job, i have set the following keywords as follows :<br><br> %MOTION%CONSTRINTS to OFF and %EXT_RESTART%RESTART_CONSTRAINT F, <br><br>But, still atoms are under constraint. Am i doing anything wrong in restarting the job ?<br>
<br>(Files are enclosed if you want to re-run the job)<br><br><br>I have fixed the position of atom 1. <br><br><br>&GLOBAL<br> PROJECT H2O-fixed<br> RUN_TYPE GEO_OPT<br> PRINT_LEVEL LOW<br>&END GLOBAL<br><br>
&EXT_RESTART<br> RESTART_FILE_NAME H2O-fixed-1.restart<br><b> RESTART_CONSTRAINT F</b><br>&END EXT_RESTART<br><br><br>&MOTION<br> &GEO_OPT <br> RMS_FORCE 1.0D-6 <br> MAX_ITER 4 <br> &END<br>
&CONSTRAINT <b>OFF </b><br> &FIXED_ATOMS<br> LIST 1<br> &END FIXED_ATOMS<br> &END CONSTRAINT<br> &PRINT<br> &STRUCTURE_DATA<br> POSITION 1<br> POSITION 2<br> POSITION 3<br>
&END STRUCTURE_DATA<br> &END PRINT<br>&END MOTION<br>&FORCE_EVAL<br> METHOD QS<br> &DFT<br> BASIS_SET_FILE_NAME BASIS_SET<br> POTENTIAL_FILE_NAME POTENTIAL<br> &MGRID<br> CUTOFF 200<br>
&END MGRID<br> &QS<br> EPS_DEFAULT 1.0E-8<br> EXTRAPOLATION use_prev_p<br> &END QS<br> &SCF<br> EPS_SCF 1.0E-5<br> SCF_GUESS ATOMIC<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL Pade<br>
&END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br> &SUBSYS<br> &CELL<br> ABC 5.0 5.0 5.0<br> &END CELL<br> &COORD<br> O 0.000000 0.000000 -0.065587<br> H 0.000000 -0.757136 0.520545<br>
H 0.000000 0.757136 0.520545<br> &END COORD<br> &KIND H<br> BASIS_SET DZV-GTH-PADE<br> POTENTIAL GTH-PADE-q1<br> &END KIND<br> &KIND O<br> BASIS_SET DZVP-GTH-PADE<br>
POTENTIAL GTH-PADE-q6<br> &END KIND<br> &PRINT<br> &STRUCTURE_DATA<br> POSITION 1<br> POSITION 2<br> POSITION 3<br> DISTANCE 1 2<br> DISTANCE 1 3<br> ANGLE 2 1 3<br>
&END STRUCTURE_DATA<br> &END PRINT<br> &END SUBSYS<br>&END FORCE_EVAL<br><br><br><br><br>H2O-fixed-pos-1.xyz file : <br><br><b>With constraint :</b><br><br> 3<br> i = 1, E = -17.1523810980<br>
O 0.0000000000 0.0000000000 -0.0655870000<br> H 0.0000000011 -0.7636945745 0.5251374879<br> H 0.0000000009 0.7636945752 0.5251374874<br> 3<br> i = 1, E = -17.1523810980<br>
O 0.0000000000 0.0000000000 -0.0655870000<br> H 0.0000000011 -0.7636945745 0.5251374879<br> H 0.0000000009 0.7636945752 0.5251374874<br> 3<br> i = 2, E = -17.1524730195<br>
O 0.0000000000 0.0000000000 -0.0655870000<br> H 0.0000000032 -0.7691426930 0.5290280193<br> H 0.0000000025 0.7691426947 0.5290280176<br><br><br><br><b>After removing constraint :</b><br>
<br> 3<br> i = 3, E = -17.1524733267<br> O 0.0000000000 0.0000000000 -0.0655870000<br> H 0.0000000044 -0.7692971251 0.5292081412<br> H 0.0000000034 0.7692971274 0.5292081389<br>
3<br> i = 4, E = -17.1524734666<br> O 0.0000000000 0.0000000000 -0.0655870000<br> H 0.0000000071 -0.7694391730 0.5294545586<br> H 0.0000000055 0.7694391765 0.5294545548<br>
<br><br>Thanks in advance for your suggestions.<br><br><br>Regards,<br>Sandeep <br><br><br><br><br><br>