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qmcpack/tests/solids/hcpBe_1x1x1_pp/qmc-ref/qmc_short.out

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Input file(s): qmc.in.xml
=====================================================
QMCPACK 1.0.0
(c) Copyright 2003- QMCPACK developers
Subversion branch 6259
Last modified 2014-02-28 09:47:36 -0500 (Fri, 28 Feb 2014)
=====================================================
Global options
async_swap=0 : using blocking send/recv for walker swaps
MPI Nodes = 4
MPI Nodes per group = 4
MPI Group ID = 0
OMP_NUM_THREADS = 4
Input XML = qmc.in.xml
Project = qmc
date = 2015-08-10 10:26:43 EDT
host = psi1.ornl.gov
user = j1k
DO NOT READ DENSITY
Offset for the random number seeds based on time 163
Random number offset = 163 seeds = 977-1087
ParticleSetPool::putLattice
Create Global SuperCell
Simulation cell radius = 1.873851
Wigner-Seitz radius = 2.163736
<unitcell>
<parameter name="lattice">
4.3274728400 0.0000000000 0.0000000000
-2.1637364200 3.7477014200 0.0000000000
-0.0000000000 0.0000000000 6.7811499500
</parameter>
<parameter name="bconds"> p p p </parameter>
<note>
Volume (A^3) = 109.9772059853
Reciprocal vectors without 2*pi.
g_1 = 0.2310817507 0.1334151107 0.0000000000
g_2 = 0.0000000000 0.2668302215 -0.0000000000
g_3 = 0.0000000000 -0.0000000000 0.1474676135
Metric tensor in real-space.
h_1 = 18.7270211809 -9.3635105905 0.0000000000
h_2 = -9.3635105905 18.7270212287 0.0000000000
h_3 = 0.0000000000 0.0000000000 45.9839946444
Metric tensor in g-space.
h_1 = 2.8107988764 1.4053994346 0.0000000000
h_2 = 1.4053994346 2.8107988693 0.0000000000
h_3 = 0.0000000000 0.0000000000 0.8585251871
</note>
<note>
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 1000000.0000000000; kc = 0.0000000000
</note>
</unitcell>
ParticleSetPool::put
Creating e particleset
Initializing the lattice of e by the global supercell
XMLParticleParser::putSpecial
All the species have the same mass 1.0000000000
Particles are grouped. Safe to use groups
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 1.8738507076; kc = 8.0049066551
WignerSeitzRadius = 2.1637364200
SimulationCellRadius = 1.8738507076
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 1.8738507076; kc = 8.0049066551
WignerSeitzRadius = 2.1637364200
SimulationCellRadius = 1.8738507076
---------------------------------------
<unitcell>
<parameter name="lattice">
4.3274728400 0.0000000000 0.0000000000
-2.1637364200 3.7477014200 0.0000000000
-0.0000000000 0.0000000000 6.7811499500
</parameter>
<parameter name="bconds"> p p p </parameter>
<note>
Volume (A^3) = 109.9772059853
Reciprocal vectors without 2*pi.
g_1 = 0.2310817507 0.1334151107 0.0000000000
g_2 = 0.0000000000 0.2668302215 -0.0000000000
g_3 = 0.0000000000 -0.0000000000 0.1474676135
Metric tensor in real-space.
h_1 = 18.7270211809 -9.3635105905 0.0000000000
h_2 = -9.3635105905 18.7270212287 0.0000000000
h_3 = 0.0000000000 0.0000000000 45.9839946444
Metric tensor in g-space.
h_1 = 2.8107988764 1.4053994346 0.0000000000
h_2 = 1.4053994346 2.8107988693 0.0000000000
h_3 = 0.0000000000 0.0000000000 0.8585251871
</note>
<note>
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 1.8738507076; kc = 8.0049066551
</note>
</unitcell>
---------------------------------------
Creating Structure Factor for periodic systems 8.0049066551
KContainer initialised with cutoff 8.0049066551
# of K-shell = 74
# of K points = 964
e
ParticleSetPool::put
Creating ion0 particleset
Initializing the lattice of ion0 by the global supercell
XMLParticleParser::putSpecial
All the species have the same mass 16428.2356024000
Particles are grouped. Safe to use groups
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 1.8738507076; kc = 8.0049066551
WignerSeitzRadius = 2.1637364200
SimulationCellRadius = 1.8738507076
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 1.8738507076; kc = 8.0049066551
WignerSeitzRadius = 2.1637364200
SimulationCellRadius = 1.8738507076
---------------------------------------
<unitcell>
<parameter name="lattice">
4.3274728400 0.0000000000 0.0000000000
-2.1637364200 3.7477014200 0.0000000000
-0.0000000000 0.0000000000 6.7811499500
</parameter>
<parameter name="bconds"> p p p </parameter>
<note>
Volume (A^3) = 109.9772059853
Reciprocal vectors without 2*pi.
g_1 = 0.2310817507 0.1334151107 0.0000000000
g_2 = 0.0000000000 0.2668302215 -0.0000000000
g_3 = 0.0000000000 -0.0000000000 0.1474676135
Metric tensor in real-space.
h_1 = 18.7270211809 -9.3635105905 0.0000000000
h_2 = -9.3635105905 18.7270212287 0.0000000000
h_3 = 0.0000000000 0.0000000000 45.9839946444
Metric tensor in g-space.
h_1 = 2.8107988764 1.4053994346 0.0000000000
h_2 = 1.4053994346 2.8107988693 0.0000000000
h_3 = 0.0000000000 0.0000000000 0.8585251871
</note>
<note>
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 1.8738507076; kc = 8.0049066551
</note>
</unitcell>
---------------------------------------
Creating Structure Factor for periodic systems 8.0049066551
KContainer initialised with cutoff 8.0049066551
# of K-shell = 74
# of K points = 964
ion0
Adding WavefunctionFactory for psi0
WaveFunctionFactory::build
WaveFunctionFactory::addFermionTerm
SlaterDetBuilder::put(xmlNodePtr)
BasisSetFactory::createBasisSet
EinsplineSetBuilder: using libeinspline for B-spline orbitals.
Built BasisSetBuilder "einspline" of type einspline
Building SPOset with basis set.
TOKEN=0 createSPOSetFromXML /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp 42
Reading 1 orbitals from HDF5 file.
TOKEN=1 ReadOrbitalInfo /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/EinsplineSetBuilderOld.cpp 34
HDF5 orbital file version 2.0.0
TOKEN=2 ReadOrbitalInfo_ESHDF /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 47
Reading orbital file in ESHDF format.
ESHDF orbital file version 2.0.0
Lattice =
[ 4.327473 0.000000 0.000000
-2.163736 3.747701 0.000000
0.000000 0.000000 6.781150 ]
TOKEN=3 CheckLattice /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 79
SuperLattice =
[ 4.327473 0.000000 0.000000
-2.163736 3.747701 0.000000
0.000000 0.000000 6.781150 ]
bands=5, elecs=2, spins=1, twists=1, muffin tins=0, core states=0
atomic orbital=0
Atom type(0) = 4
Skip initialization of the density
TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.0011889935
TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.0000360012
Found 1 distinct supercell twists.
number of things
1
1
Super twist #0: [ 0.00000 0.00000 0.00000 ]
Using supercell twist 0: [ 0.00000 0.00000 0.00000]
Using 1 copies of twist angle [ 0.000, 0.000, 0.000]
Using real orbitals.
TOKEN=4 TileIons /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 272
TOKEN=5 OccupyBands /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 731
TOKEN=6 OccupyBands_ESHDF /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 308
Sorting the bands now:
We will read 1 distinct orbitals.
There are 0 core states and 1 valence states.
TOKEN=7 bcastSortBands /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/einspline_helper.hpp 407
BandInfoGroup::selectBands bigspace has 5 distinct orbitals
BandInfoGroup::selectBands using distinct orbitals [0,1)
Number of distinct bands 1
First Band index 0
First SPO index 0
Size of SPOs 1
SplineC2XAdoptorReader::create_spline_set(spin,SPE*)
AdoptorName = SplineR2RAdoptor
Using real einspline table
NumDistinctOrbitals 1 numOrbs = 1
TwistIndex = 0 TwistAngle 0.0000000000 0.0000000000 0.0000000000
HalfG = 0 0 0
TOKEN=8 ReadGvectors_ESHDF /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/EinsplineSetBuilderReadBands_ESHDF.cpp 658
B-spline mesh factor is 1.0000000000
B-spline mesh size is (40, 40, 68)
Maxmimum number of Gvecs 7343
Using meshsize= 40 40 68
vs input meshsize= 40 40 68
Time to read the table in einspline.tile_100010001.spin_0.tw_0.l0u1.g40x40x68.h5 = 0.0005130768
SplineAdoptorReader initialize_spline_slow 0.0089159012 sec
Using Identity for the LCOrbitalSet
BasisSetFactory::createBasisSet
Reuse BasisSetBuilder "einspline" type einspline
Building SPOset with basis set.
TOKEN=9 createSPOSetFromXML /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp 42
SPOSet parameters match in EinsplineSetBuilder: cloning EinsplineSet object.
Using Identity for the LCOrbitalSet
SlaterDetBuilder::putDeterminant(xmlNodePtr,int)
Creating a determinant updet group=0 sposet=updet
Reusing a SPO set updet
SlaterDetBuilder::putDeterminant(xmlNodePtr,int)
Creating a determinant downdet group=1 sposet=downdet
Reusing a SPO set downdet
FermionWF=SlaterDet
JastrowBuilder::addOneBody(xmlNodePtr)
Using BsplineBuilder for one-body jastrow with B-spline functions
BsplineJastrowBuilder::put(xmlNodePtr)
BsplineJastrowBuilder::createOneBodyJastrow(xmlNodePtr)
Distance table for AA: source/target = e
PBC=bulk Orthorhombic=no Using SymmetricDTD<T,D,PPPG> 7
Setting Rmax = 1.87385 Using bounding box/reduced coordinates with
... ParticleSet::addTable Create Table #0 e_e
Distance table for AB: source = ion0 target = e
PBC=bulk Orthorhombic=no Using AsymmetricDTD<T,D,PPPG> 7
Setting Rmax = 1.87385 Using bonding box/reduced coordinates
... ParticleSet::addTable Create Table #1 ion0_e
... ParticleSet::addTable Reuse Table #1 ion0_e
BsplineFunctor::put(xmlNodePtr)
Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 2.1637364200.
size = 8 parameters
cusp = 0.0000000000
rcut = 2.1637364200
Parameter Name Value
eBe_0 -0.0014346891 1 1 ON 0
eBe_1 0.0016079838 1 1 ON 1
eBe_2 0.0000749527 1 1 ON 2
eBe_3 0.0007666618 1 1 ON 3
eBe_4 -0.0006881806 1 1 ON 4
eBe_5 0.0015248766 1 1 ON 5
eBe_6 0.0042910344 1 1 ON 6
eBe_7 0.0012703049 1 1 ON 7
JastrowBuilder::addTwoBody(xmlNodePtr)
BsplineJastrowBuilder::put(xmlNodePtr)
BsplineJastrowBuilder adds a functor with cusp = -0.2500000000
BsplineFunctor::put(xmlNodePtr)
Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 2.1637364200.
size = 8 parameters
cusp = -0.2500000000
rcut = 2.1637364200
Parameter Name Value
uu_0 0.5086871406 1 1 ON 0
uu_1 0.4435499818 1 1 ON 1
uu_2 0.3418059659 1 1 ON 2
uu_3 0.2327878150 1 1 ON 3
uu_4 0.1401140100 1 1 ON 4
uu_5 0.0745314746 1 1 ON 5
uu_6 0.0350372317 1 1 ON 6
uu_7 0.0145561282 1 1 ON 7
BsplineJastrowBuilder adds a functor with cusp = -0.5000000000
BsplineFunctor::put(xmlNodePtr)
Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 2.1637364200.
size = 8 parameters
cusp = -0.5000000000
rcut = 2.1637364200
Parameter Name Value
ud_0 0.7182983331 1 1 ON 0
ud_1 0.6061682338 1 1 ON 1
ud_2 0.4584182023 1 1 ON 2
ud_3 0.3015362926 1 1 ON 3
ud_4 0.1758671343 1 1 ON 4
ud_5 0.0983706821 1 1 ON 5
ud_6 0.0454628154 1 1 ON 6
ud_7 0.0174907102 1 1 ON 7
HamiltonianPool::put
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
ForceBase::ForceBase
... ParticleSet::addTable Reuse Table #0 e_e
CoulombPBCAA::CoulombPBCAA
... ParticleSet::addTable Reuse Table #0 e_e
Creating CoulombHandler with the optimal breakup.
KContainer initialised with cutoff 39.3429477167
# of K-shell = 4840
# of K points = 113076
finding kc: 8.0049066551 , -1.0000000000
LRBreakp parameter Kc =8.0049066551
Continuum approximation in k = [39.3429477167,3201.9626620373)
PBCAA self-interaction term -1.6268480840
PBCAA total constant -1.6529692123
Maximum K shell 73
Number of k vectors 964
Fixed Coulomb potential for e
e-e Madelung Const. =-0.2613475539
Vtot =0.0000000000
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
ForceBase::ForceBase
Distance table for AA: source/target = ion0
PBC=bulk Orthorhombic=no Using SymmetricDTD<T,D,PPPG> 7
Setting Rmax = 1.87385 Using bounding box/reduced coordinates with
... ParticleSet::addTable Create Table #0 ion0_ion0
CoulombPBCAA::CoulombPBCAA
... ParticleSet::addTable Reuse Table #0 ion0_ion0
Clone CoulombHandler.
PBCAA self-interaction term -3.2536961679
PBCAA total constant -3.2798172963
Maximum K shell 73
Number of k vectors 964
Fixed Coulomb potential for ion0
e-e Madelung Const. =-0.2613475539
Vtot =-1.0715113440
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
ECPotential builder for pseudopotential
Adding pseudopotential for Be
Linear grid ri=0.0000000000 rf=10.0000000000 npts = 10001
ECPComponentBuilder::buildSemiLocalAndLocal
Assuming Hartree unit
Number of angular momentum channels 2
Maximum angular momentum channel 1
Creating a Linear Grid Rmax=2.2800000000
Using global grid with delta = 0.0010000000
Making L=1 a local potential with a radial cutoff of 9.9980000000
NonLocalECPComponent::resize_warrays
Non-local pseudopotential parameters
Maximum angular mementum = 0
Number of non-local channels = 1
l(0)=0
Cutoff radius = 2.2800000000
Spherical grids and weights:
1.0000000000 0.0000000000 0.0000000000 0.0833333333
-1.0000000000 0.0000000000 0.0000000000 0.0833333333
0.4472135955 0.8944271910 0.0000000000 0.0833333333
-0.4472135955 0.7236067977 0.5257311121 0.0833333333
0.4472135955 0.2763932023 0.8506508084 0.0833333333
-0.4472135955 -0.2763932023 0.8506508084 0.0833333333
0.4472135955 -0.7236067977 0.5257311121 0.0833333333
-0.4472135955 -0.8944271910 0.0000000000 0.0833333333
0.4472135955 -0.7236067977 -0.5257311121 0.0833333333
-0.4472135955 -0.2763932023 -0.8506508084 0.0833333333
0.4472135955 0.2763932023 -0.8506508084 0.0833333333
-0.4472135955 0.7236067977 -0.5257311121 0.0833333333
Maximum cutoff radius 2.2800000000
ForceBase::ForceBase
... ParticleSet::addTable Reuse Table #1 ion0_e
CoulombPBCAB::CoulombPBCAB
... ParticleSet::addTable Reuse Table #1 ion0_e
Clone CoulombHandler.
Constant of PBCAB 0.0522422566
Maximum K shell 73
Number of k vectors 964
CoulombPBCAB::add
Setting a linear grid=[0,1.8738507076) number of grid =1874
Creating the short-range pseudopotential for species 0
QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
ForceBase::ForceBase
... ParticleSet::addTable Reuse Table #1 ion0_e
... ParticleSet::addTable Reuse Table #1 ion0_e
Using NonLocalECP potential
Maximum grid on a sphere for NonLocalECPotential: 12
WARNING ParticleSet::checkBoundBox 4.5600000000> SimulationCellRadius=1.8738507076
Using SLOW method for the sphere update.
QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
QMCHamiltonian::add2WalkerProperty added
5 to P::PropertyList
0 to P::Collectables
starting Index of the observables in P::PropertyList = 9
Hamiltonian disables VirtualMoves
ParticleSetPool::randomize
=========================================================
Summary of QMC systems
=========================================================
ParticleSetPool has:
ParticleSet e : 0 1 2
2
u 1.8908187730e-01 1.1084733317e-01 2.6563027050e+00
d 2.2008607753e+00 2.2984781928e-01 5.5149234402e+00
ParticleSet ion0 : 0 1
1
Be 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
Hamiltonian h0
Kinetic Kinetic energy
ElecElec CoulombPBCAA potential: e_e
IonIon CoulombPBCAA potential: ion0_ion0
LocalECP CoulombPBCAB potential source: ion0
NonLocalECP NonLocalECPotential: ion0
=========================================================
Start VMCSingleOMP
File Root qmc.s000 append = no
=========================================================
Adding 4 walkers to 0 existing sets
Total number of walkers: 1.6000000000e+01
Total weight: 1.6000000000e+01
Resetting Properties of the walkers 1 x 14
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 3.0000000000e-01
blocks = 1000
steps = 26
substeps = 2
current = 0
target samples = 0.0000000000e+00
walkers/mpi = 4
stepsbetweensamples = 26026
<parameter name="blocks" condition="int">1000</parameter>
<parameter name="check_properties" condition="int">100</parameter>
<parameter name="checkproperties" condition="int">100</parameter>
<parameter name="current" condition="int">0</parameter>
<parameter name="dmcwalkersperthread" condition="real">0.0000000000e+00</parameter>
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">26026</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">26026</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">0.0000000000e+00</parameter>
<parameter name="samplesperthread" condition="real">0.0000000000e+00</parameter>
<parameter name="steps" condition="int">26</parameter>
<parameter name="stepsbetweensamples" condition="int">26026</parameter>
<parameter name="store_configs" condition="int">0</parameter>
<parameter name="storeconfigs" condition="int">0</parameter>
<parameter name="sub_steps" condition="int">2</parameter>
<parameter name="substeps" condition="int">2</parameter>
<parameter name="tau" condition="au">3.0000000000e-01</parameter>
<parameter name="time_step" condition="au">3.0000000000e-01</parameter>
<parameter name="timestep" condition="au">3.0000000000e-01</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">4</parameter>
<parameter name="warmup_steps" condition="int">100</parameter>
<parameter name="warmupsteps" condition="int">100</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 26026 steps.
</vmc>
TraceManager::put() 1
traces requested : 0
method allows traces : 1
traces available : 0
Adding a default LocalEnergyEstimator for the MainEstimator
CloneManager::makeClones makes 4 clones for W/Psi/H.
Cloning methods for both Psi and H are used
Initial partition of walkers 0 1 2 3 4
PbyP moves with drift, using VMCUpdatePbyPWithDriftFast
Total Sample Size =0
Walker distribution on root = 0 1 2 3 4
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 0.3
reference energy = -1.61715
reference variance = 0.483104
====================================================
QMC Execution time = 3.2720680237e+00 secs
Total Execution time = 3.2729098797e+00 secs
=========================================================
A new xml input file : qmc.s000.cont.xml
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