mirror of https://github.com/QMCPACK/qmcpack.git
423 lines
17 KiB
XML
423 lines
17 KiB
XML
<simulation xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="http://www.mcc.uiuc.edu/qmc/schema/molecu.xsd">
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<project id="NiO-fcc-S64-dmc" series="1">
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<application class="serial" name="qmcapp" role="molecu" version="0.2">
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DMC for NiO-fcc-S64-tw0
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</application>
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<parameter name="driver_version">legacy</parameter>
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</project>
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<random seed="49154" />
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<qmcsystem>
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<simulationcell>
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<parameter name="lattice">
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3.94055 -19.70275 15.7622
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23.6433 7.8811 0
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-3.94055 19.70275 15.7622
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</parameter>
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<parameter name="bconds">p p p </parameter>
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<parameter name="LR_dim_cutoff">15</parameter>
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</simulationcell>
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</qmcsystem>
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<particleset name="i" size="256">
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<group name="O">
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<parameter name="charge">6.000000</parameter>
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<parameter name="valence">6.000000</parameter>
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<parameter name="atomicnumber">8.000000</parameter>
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</group>
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<group name="Ni">
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<parameter name="charge">18</parameter>
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<parameter name="valence">18</parameter>
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<parameter name="atomicnumber">28</parameter>
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</group>
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<attrib condition="1" datatype="posArray" name="position">
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</attrib>
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<attrib datatype="stringArray" name="ionid">
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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O O O O O O O O
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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Ni Ni Ni Ni Ni Ni Ni Ni
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</attrib>
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</particleset>
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<particleset name="e" random="yes" randomsrc="i">
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<group name="u" size="1536">
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<parameter name="charge">-1</parameter>
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</group>
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<group name="d" size="1536">
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<parameter name="charge">-1</parameter>
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</group>
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</particleset>
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<wavefunction name="psi0" target="e">
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<determinantset gpu="yes" href="${H5_DIR}/NiO-fcc-supertwist111-supershift000-S64.h5" meshfactor="0.9" precision="single" source="i" tilematrix="0 -5 1 2 0 4 2 3 -3" twist="0 0 0" twistnum="-1" type="einspline">
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<slaterdeterminant>
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<determinant id="updet" ref="updet" size="1536">
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<occupation mode="ground" spindataset="0">
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</occupation>
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</determinant>
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<determinant id="downdet" ref="downdet" size="1536">
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<occupation mode="ground" spindataset="1">
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</occupation>
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</determinant>
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</slaterdeterminant>
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</determinantset>
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<jastrow function="Bspline" name="J2" print="yes" type="Two-Body">
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<correlation rcut="5.5727792532" size="10" speciesA="u" speciesB="u">
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<coefficients id="uu" type="Array"> 0.3062333936 0.2068358231 0.1324267459 0.08673342451 0.05641590391 0.03626533946 0.02269217959 0.01331043612 0.006750919735 0.002827476478</coefficients>
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</correlation>
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<correlation rcut="5.5727792532" size="10" speciesA="u" speciesB="d">
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<coefficients id="ud" type="Array"> 0.4397856796 0.2589475889 0.1516634434 0.08962897215 0.05676614496 0.03675758961 0.02294244601 0.01343860721 0.00681803725 0.002864695148</coefficients>
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</correlation>
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</jastrow>
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<jastrow function="Bspline" name="J1" print="yes" source="i" type="One-Body">
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<correlation cusp="0.0" elementType="O" rcut="4.8261684030" size="10">
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<coefficients id="O" type="Array"> -1.060468469 -0.9741652012 -0.8785027166 -0.6350075366 -0.3276892194 -0.08646817952 -0.07340983171 -0.0377479213 -0.01507835571 -0.001101691898</coefficients>
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</correlation>
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<correlation cusp="0.0" elementType="Ni" rcut="4.8261684030" size="10">
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<coefficients id="Ni" type="Array"> -3.058259288 -3.077898004 -2.51188807 -1.570208063 -0.6204423266 0.06272826611 0.06228214399 0.06665099211 0.03230352443 0.009254036239</coefficients>
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</correlation>
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</jastrow>
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<jastrow function="polynomial" name="J3" print="yes" source="i" type="eeI">
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<correlation esize="3" especies="u" isize="3" ispecies="Ni" rcut="4.8261684030">
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<coefficients id="uuNi" optimize="yes" type="Array"> -0.003356164484 0.002412623253 0.01653623839 0.0008341346169 -0.002808360734 0.000710697475 0.01076942152 0.0009228283355 0.01576022161 -0.003585259096 0.003323106938 -0.02282975998 -0.002246144403 -0.007196992871 -0.00404316239 0.001465337212 0.02026982926 -0.03528735393 0.04594087928 -0.008776410679 -0.001552528476 -0.005554407743 0.001858594451 0.002001634408 0.0009302256139 -0.0006304447229</coefficients>
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</correlation>
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<correlation esize="3" especies1="u" especies2="d" isize="3" ispecies="Ni" rcut="4.8261684030">
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<coefficients id="udNi" optimize="yes" type="Array"> -0.006861627197 0.003278047306 0.03324006545 0.003097361067 -0.004710623571 9.652180317e-06 0.02212708787 -0.003718893286 0.03390124932 -0.00710566395 0.008807743592 -0.04281661568 -0.008463011294 -0.01269994613 -0.002005229447 0.002186590944 0.03350196472 -0.05677253817 0.07810604648 -0.009629896208 -0.006372643712 -0.01056861605 0.002485188615 0.008392442289 1.073423014e-05 -0.0004812466328</coefficients>
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</correlation>
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<correlation esize="3" especies="u" isize="3" ispecies="O" rcut="4.8261684030">
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<coefficients id="uuO" optimize="yes" type="Array"> -0.003775082438 -0.00169971229 0.02162925441 0.005674020544 -0.0008296047161 0.00128057705 0.005487203215 0.001637322446 0.02976838198 -0.0003207100945 0.01143855436 -0.05336741304 -0.00732359381 -0.01556942626 0.0001149478453 0.001838601199 0.02570154203 -0.0675325214 0.1080671614 -0.01258358969 0.001839834045 -0.02422400426 0.005154953014 0.003510582598 0.007464427016 -0.002454817757</coefficients>
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</correlation>
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<correlation esize="3" especies1="u" especies2="d" isize="3" ispecies="O" rcut="4.8261684030">
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<coefficients id="udO" optimize="yes" type="Array"> -0.009590393593 0.002498010871 0.04225872633 0.00460311261 -0.01071033503 0.001253155062 0.02934351285 -0.01823794726 0.07224890393 -0.01020046849 0.006310807929 -0.05655009412 -0.0363775247 0.002062411388 0.02037856173 0.003372676617 0.03915277249 -0.02680556816 0.08648136635 0.01499088063 -0.02231984329 -0.02399792096 0.001105720128 0.02196005181 0.003162638982 -0.00119645772</coefficients>
|
|
</correlation>
|
|
</jastrow>
|
|
</wavefunction>
|
|
<hamiltonian name="h0" target="e" type="generic">
|
|
<pairpot format="xml" name="PseudoPot" source="i" type="pseudo" wavefunction="psi0">
|
|
<pseudo elementType="Ni" href="${PP_DIR}/Ni.opt.xml" />
|
|
<pseudo elementType="O" href="${PP_DIR}/O.xml" />
|
|
</pairpot>
|
|
<constant name="IonIon" source="i" target="i" type="coulomb" />
|
|
<pairpot name="ElecElec" physical="true" source="e" target="e" type="coulomb" />
|
|
</hamiltonian>
|
|
|
|
|
|
<qmc gpu="yes" method="vmc" move="pbyp">
|
|
<estimator hdf5="no" name="LocalEnergy" />
|
|
<parameter name="walkers"> 1 </parameter>
|
|
<parameter name="warmupSteps"> 5 </parameter>
|
|
<parameter name="substeps"> 5 </parameter>
|
|
<parameter name="steps"> 1 </parameter>
|
|
<parameter name="blocks"> 2 </parameter>
|
|
<parameter name="timestep"> 1.0 </parameter>
|
|
<parameter name="usedrift"> no </parameter>
|
|
<parameter name="blocks_between_recompute"> 2 </parameter>
|
|
</qmc>
|
|
<qmc gpu="yes" method="vmc" move="pbyp">
|
|
<estimator hdf5="no" name="LocalEnergy" />
|
|
<parameter name="walkers"> 1 </parameter>
|
|
<parameter name="warmupSteps"> 5 </parameter>
|
|
<parameter name="substeps"> 5 </parameter>
|
|
<parameter name="steps"> 1 </parameter>
|
|
<parameter name="blocks"> 2 </parameter>
|
|
<parameter name="timestep"> 1.0 </parameter>
|
|
<parameter name="usedrift"> yes </parameter>
|
|
<parameter name="blocks_between_recompute"> 2 </parameter>
|
|
</qmc>
|
|
<qmc checkpoint="-1" gpu="yes" method="dmc" move="pbyp">
|
|
<estimator hdf5="no" name="LocalEnergy" />
|
|
<parameter name="walkers"> 1 </parameter>
|
|
<!--parameter name="targetwalkers"> 32000 </parameter-->
|
|
<!--parameter name="max_walkers"> 0 </parameter-->
|
|
<parameter name="debug_disable_branching"> yes </parameter>
|
|
<parameter name="warmupSteps"> 250 </parameter>
|
|
<parameter name="timestep"> 0.001 </parameter>
|
|
<parameter name="steps"> 5 </parameter>
|
|
<parameter name="blocks"> 5 </parameter>
|
|
<parameter name="nonlocalmoves"> yes </parameter>
|
|
<parameter name="blocks_between_recompute"> 5 </parameter>
|
|
</qmc>
|
|
</simulation>
|