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