1<?xml version="1.0"?> 2<simulation> 3 4 <!-- all output files will be prefixed by "O.q0.opt" --> 5 <project id="O.q0.opt" series="12"> 6 <application name="qmcapp" role="molecu" class="serial" version="1.0"/> 7 <host>Q02-I3-J04.vesta.itd</host><date>Mon Jun 6 19:38:30 2016 8</date><user>krogel</user></project> 9 10 11 <!-- include simulationcell and particle information from pw2qmcpqack --> 12 <include href="O.q0.ptcl.xml"/> 13 14 15 <!-- include wavefunction information from pw2qmcpqack --> 16 <include href="O.q0.wfs.xml"/> 17 18 19 <!-- many body Hamiltonian (kinetic energy is implicit) --> 20 <hamiltonian name="h0" type="generic" target="e"> 21 22 <!-- electron-electron Coulomb interaction--> 23 <pairpot type="coulomb" name="ElecElec" source="e" target="e"/> 24 25 <!-- ion-ion Coulomb interaction (irrelevant for a single atom, of course) --> 26 <pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/> 27 28 <!-- electron-ion interactions (pseudopotentials) --> 29 <pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml"> 30 <!-- O pseudopotential read from "O.BFD.xml" --> 31 <pseudo elementType="O" href="O.BFD.xml"/> 32 </pairpot> 33 </hamiltonian><mcwalkerset fileroot="O.q0.opt.s011" node="-1" nprocs="32" version="1 0" collected="yes"/> 34 35 36 <!-- QMC run parameters below --> 37 38 <!-- linear optimization method --> 39 <!-- fill in MAX, ECOST, UVCOST, RVCOST, TS, SAMPLES --> 40 <!-- samples MUST be a multiple of # threads (512 on Vesta) --> 41 <loop max="12"> <!-- regenerate Monte Carlo samples and optimize MAX times --> 42 <qmc method="linear" move="pbyp" checkpoint="-1"> 43 <cost name="energy"> 0.0 </cost> 44 <cost name="unreweightedvariance"> 1.0 </cost> 45 <cost name="reweightedvariance"> 0.0 </cost> 46 <parameter name="timestep"> 0.3 </parameter> 47 <parameter name="samples"> 51200 </parameter> 48 <parameter name="warmupSteps"> 50 </parameter> 49 <parameter name="blocks"> 200 </parameter> 50 <parameter name="subSteps"> 1 </parameter> 51 <parameter name="nonlocalpp"> yes </parameter> 52 <parameter name="useBuffer"> yes </parameter> 53 <parameter name="walkers"> 1 </parameter> 54 <parameter name="minwalkers"> 0.5 </parameter> 55 <parameter name="maxWeight"> 1000000000.0 </parameter> 56 <parameter name="useDrift"> no </parameter> 57 <parameter name="MinMethod"> quartic </parameter> 58 <parameter name="beta"> 0.025 </parameter> 59 <parameter name="exp0"> -16 </parameter> 60 <parameter name="bigchange"> 15.0 </parameter> 61 <parameter name="alloweddifference"> 0.0001 </parameter> 62 <parameter name="stepsize"> 0.2 </parameter> 63 <parameter name="stabilizerscale"> 1.0 </parameter> 64 <parameter name="nstabilizers"> 3 </parameter> 65 </qmc> 66 </loop> 67</simulation> 68