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    Hi,<br>
    <br>
    You don't need k-points with a cluster, so that should speed up
    things by a factor of 64. If you also use k-points gamma instead of
    automatic 1 1 1 0 0 0 you can gain some more as well. If you want
    further speed up you can put tqr=.true. under &electrons because
    you are using ultrasoft pseudopotentials. If you are able to reduce
    the cell size (which you have to check anyway) you can also gain
    significant time.<br>
    <br>
    Cheers,<br>
    Martin Andersson<br>
    University of Copenhagen<br>
    <br>
    On 3/28/2011 10:19 PM, Wohlwend, Jennifer L CTR USAF AFMC AFRL/RXBT
    wrote:
    <blockquote
cite="mid:9AC197D8D0788140BC98A478FB3852A88D9183@VFOHMLMC11.Enterprise.afmc.ds.af.mil"
      type="cite">
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        08.00.0681.000">
      <title>geometry optiiztion of metal clusters</title>
      <!-- Converted from text/rtf format -->
      <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"></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"></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"></span><span lang="en-us"></span><b><span
            lang="en-us"></span></b><b><span lang="en-us"><font size="2"
              color="#1f497d" 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 size="1"
            color="#1f497d" face="Book Antiqua">Thermal Sciences and
            Materials Branch</font></span></p>
      <p dir="LTR"><span lang="en-us"><font size="1" color="#1f497d"
            face="Book Antiqua">Materials and Manufacturing Directorate</font></span></p>
      <p dir="LTR"><span lang="en-us"><font size="1" color="#1f497d"
            face="Book Antiqua">Air Force Research Labor</font><font
            size="1" color="#1f497d" face="Book Antiqua">atory</font></span></p>
      <p dir="LTR"><span lang="en-us"><font size="1" color="#1f497d"
            face="Book Antiqua">2941 Hobson Way B654 R015</font></span></p>
      <p dir="LTR"><span lang="en-us"><font size="1" color="#1f497d"
            face="Book Antiqua">Wright Patterson Air Force Base, OH
            45433-7750</font></span></p>
      <p dir="LTR"><span lang="en-us"><font size="1" color="#1f497d"
            face="Book Antiqua">Ctr: Universal Technology Corporation</font></span></p>
      <p dir="LTR"><span lang="en-us"><font size="1" color="#1f497d"
            face="Book Antiqua">Phone: (937) 656-4918</font></span></p>
      <p dir="LTR"><span lang="en-us"><font size="1" color="#1f497d"
            face="Book Antiqua">Email:</font></span><span lang="en-us">
        </span><a moz-do-not-send="true"
          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 size="1"
              color="#1f497d" 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 size="1" color="#1f497d" 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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