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<TITLE>geometry optiiztion of metal clusters</TITLE>
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<P DIR=LTR><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus">I</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus">’</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus">m trying to perform geometry optimization of some</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"> <FONT FACE="Andalus">clusters and</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"> <FONT FACE="Andalus">they are</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus"> running extremely slow</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus">. For</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"> <FONT FACE="Andalus">example</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus"> a TiO2 anatase cluster of only 12 atoms has completed</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"> <FONT FACE="Andalus">only a few</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus"> self-consistent</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus"></FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"> <FONT FACE="Andalus">iterations</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus"> after ~3 hours</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus">. I</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"> <FONT FACE="Andalus">know</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus"> I must be doing something wrong but I</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus">’</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus">ve not been able to spot it yet.</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus"></FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"> <FONT FACE="Andalus">For the TiO2 system, my</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus"> input is as follows:</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus">&CONTROL</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> title = Ti_relax ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> calculation = 'relax' ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> restart_mode = 'restart' ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> outdir = './' ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> wfcdir = './' ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> pseudo_dir = '/hafs15/jen7182/espresso/pseudo/' ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> lkpoint_dir = .true. ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> etot_conv_thr = 1.0D-6 ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> forc_conv_thr = 1.0D-6 ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> nstep = 120 ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> tstress = .true. ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> tprnfor = .true. ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> lberry = .false. ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> /</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> &SYSTEM</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> ibrav = 1,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> celldm(1) = 50.0000000,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> nat = 12,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> ntyp = 2,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> ecutwfc = 55 ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> ecutrho = 500 ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> occupations = 'smearing' ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> degauss = 0.02D0 ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> smearing = 'methfessel-paxton' ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> /</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> &ELECTRONS</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> conv_thr = 1.D-8 ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus">/</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> &IONS</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> ion_dynamics = 'bfgs' ,</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> pot_extrapolation = "second_order",</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> wfc_extrapolation = "second_order",</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> /</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus">ATOMIC_SPECIES</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus"> Ti 47.87000 Ti.pw91-nsp-van.UPF</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus">15.99960 O.pw91-van_ak.UPF</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus">ATOMIC_POSITIONS</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus">Ti 0.019646921155 -0.032104589149 0.072982942110</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus">Ti -0.053021298671 0.015633269982 0.132549510485</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus">Ti 0.057125188587 0.058771047647 0.164020158511</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus">Ti 0.110388124153 0.105884441223 0.244068937730</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus">O -0.023076017443 -0.044401500581 0.131365372724</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus">O 0.035579202732 -0.080351647885 0.029496520030</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus">O -0.037172544158 0.018329722652 0.066778689936</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus">O 0.057973293750 0.014983392566 0.111654528302</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus">O -0.014261394120 0.057693305910 0.168967680139</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus">O 0.116729745829 0.144794684381 0.294813978638</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus">O 0.083638150059 0.040575025164 0.225871612978</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus">O 0.091668444256 0.117426432280 0.178170567176</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus">K_POINTS automatic</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus">4 4 4</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus"> 1 1 1</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT FACE="Andalus">Any help would be greatly appreciated!!</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus">Thank you!</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT FACE="Andalus">Jennifer</FONT></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><B></B></SPAN><SPAN LANG="en-us"><B></B></SPAN><B><SPAN LANG="en-us"></SPAN></B><B><SPAN LANG="en-us"><FONT COLOR="#1F497D" SIZE=2 FACE="Book Antiqua">Jennifer L. Wohlwend, Ph.D.</FONT></SPAN></B></P>
<P DIR=LTR><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT COLOR="#1F497D" SIZE=1 FACE="Book Antiqua">Thermal Sciences and Materials Branch</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT COLOR="#1F497D" SIZE=1 FACE="Book Antiqua">Materials and Manufacturing Directorate</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT COLOR="#1F497D" SIZE=1 FACE="Book Antiqua">Air Force Research Labor</FONT><FONT COLOR="#1F497D" SIZE=1 FACE="Book Antiqua">atory</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT COLOR="#1F497D" SIZE=1 FACE="Book Antiqua">2941 Hobson Way B654 R015</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT COLOR="#1F497D" SIZE=1 FACE="Book Antiqua">Wright Patterson Air Force Base, OH 45433-7750</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT COLOR="#1F497D" SIZE=1 FACE="Book Antiqua">Ctr: Universal Technology Corporation</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT COLOR="#1F497D" SIZE=1 FACE="Book Antiqua">Phone: (937) 656-4918</FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"><FONT COLOR="#1F497D" SIZE=1 FACE="Book Antiqua">Email:</FONT></SPAN><SPAN LANG="en-us"> </SPAN><A HREF="mailto:jennifer.wohlwend.ctr@wpafb.af.mil"><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT COLOR="#1F497D" SIZE=1 FACE="Book Antiqua">jennifer.wohlwend.ctr@wpafb.af.mil</FONT></SPAN><SPAN LANG="en-us"></SPAN></A><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"><FONT COLOR="#1F497D" SIZE=1 FACE="Book Antiqua"> </FONT></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN></P>
<P DIR=LTR><SPAN LANG="en-us"></SPAN><SPAN LANG="en-us"></SPAN></P>
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