TRIQS/TRIQS — Issue #18: error in ctqmc solver with wien2triqs:Monte Carlo Error : the rate is not finite in move Insert3
Author: zanat
Created: 2011-12-23 16:44:11+00:00
State: open

I have an error when I try to run wien2triqs with ctqmc solver, with:
Monte Carlo Error : the rate is not finite in move Insert3

no errors in the first iteration of ctqmc solver but in the (02) second iteration the program ends with error,

I have this lines after the run of dmftproj in wien2k :

The charge of the orbital is : 5.84384
Writing the file case.ctqmcout...
Writing the file case.symqmc...
Writing the file case.parproj...
Writing the file case.sympar...
Writing the file case.outbwin...

END OF THE PRGM
Starting on 1 Nodes at : 2011-11-19 23:31:49.034242
Reading input from Os_qdmft.ctqmcout...
Reading symmetry input from Os_qdmft.symqmc...
Dichotomy adjustment of Chemical_Potential to obtain Total Density = 16.000000 +/- 0.000100
Chemical_Potential = -0.500000
Total Density = 15.307047
0.000000 < Chemical_Potential < -0.500000
16.107064 < Total Density < 15.307047
-0.066914 < Chemical_Potential < -0.500000
16.019393 < Total Density < 15.307047
-0.078705 < Chemical_Potential < -0.500000
16.002808 < Total Density < 15.307047
-0.080405 < Chemical_Potential < -0.500000
16.000388 < Total Density < 15.307047
-0.080641 < Chemical_Potential < -0.500000
16.000053 < Total Density < 15.307047
Chemical_Potential found in 5 iterations :
Total Density = 16.000053;Chemical_Potential = -0.080641
Total charge of Gloc : 5.846901
/home/zanat/WIEN2k_11/BIN_triqsdmft/lib/python2.7/dist-packages/pytriqs/Wien2k/SumK_LDA.py:687: ComplexWarning: Casting complex values to real discards the imaginary part
dm[icrsh][self.mapinv[iorb][bl]][ind1,ind2] = densmat[bl][i,j]
DC for shell 0 and block up = 9.921472
DC for shell 0 and block down = 9.921472
DC energy for shell 0 = 26.2926202201
DC for shell 1 and block up = 9.921472
DC for shell 1 and block down = 9.921472
DC energy for shell 1 = 26.2926202201

Optional parameters defined to their default values:
*Global_Moves -> []
Description :
A list of global moves

*Fitting_Frequency_Start -> 50
Description :
Frequency at which the fit starts

*Record_Statistics_Configurations -> False
Description :
(Expert only) Get the kink length statistics

*Quantum_Numbers_Selection -> at 0x17b6b90>
Description :
(Prototype) A function to select quantum numbers

*Use_F -> False
Description :
(Expert only) Compute F

*Random_Generator_Name ->
Description :
Name of the random number generator

*Keep_Full_MC_Series -> False
Description :
(Expert only) Store the Green's function for later analysis

*N_Legendre_Coeffs -> 50
Description :
Number of Legendre coefficients that are used in practice

*Measured_Operators -> {}
Description :
A dict of operators that will be averaged

*N_Time_Slices_Gtau -> 10000
Description :
Number of times slices in G_tau

*N_Frequencies_Accumulated -> 100
Description :
Number of frequencies to accumulate

*Time_Accumulation -> False
Description :
Do we accumulate in imaginary-time?

*Random_Seed -> 34788
Description :
Seed for the random generator

*Eta -> 0.0
Description :
(Expert only) Value of eta, the minimum value of the det

*Legendre_Accumulation -> True
Description :
Do we accumulate in legendre?

*Proba_Move -> 1.0
Description :
Probability to move operators

*Proba_Insert_Remove -> 1.0
Description :
Probability to insert/remove operators

*Measured_Time_Correlators -> {}
Description :
A dict of operators, whose time correlations are to be measured

------------------------------------------------

Hamiltonian with Eps0 term :
1.35 C^(down0,0)C(down0,0)C^(down1,1)C(down1,1) + 1.35 C^(down0,0)C(down0,0)C^(down2,2)C(down2,2) + 1.35 C^(down0,0)C(down0,0)C^(down3,3)C(down3,3) + 1.35 C^(down0,0)C(down0,0)C^(down4,4)C(down4,4) + 1.35 C^(down1,1)C(down1,1)C^(down2,2)C(down2,2) + 1.35 C^(down1,1)C(down1,1)C^(down3,3)C(down3,3) + 1.35 C^(down1,1)C(down1,1)C^(down4,4)C(down4,4) + 1.35 C^(down2,2)C(down2,2)C^(down3,3)C(down3,3) + 1.35 C^(down2,2)C(down2,2)C^(down4,4)C(down4,4) + 1.35 C^(down3,3)C(down3,3)C^(down4,4)C(down4,4) + 3.3 C^(down0,0)C(down0,0)C^(up0,0)C(up0,0) + 2.0 C^(down0,0)C(down0,0)C^(up1,1)C(up1,1) + 2.0 C^(down0,0)C(down0,0)C^(up2,2)C(up2,2) + 2.0 C^(down0,0)C(down0,0)C^(up3,3)C(up3,3) + 2.0 C^(down0,0)C(down0,0)C^(up4,4)C(up4,4) + 2.0 C^(down1,1)C(down1,1)C^(up0,0)C(up0,0) + 3.3 C^(down1,1)C(down1,1)C^(up1,1)C(up1,1) + 2.0 C^(down1,1)C(down1,1)C^(up2,2)C(up2,2) + 2.0 C^(down1,1)C(down1,1)C^(up3,3)C(up3,3) + 2.0 C^(down1,1)C(down1,1)C^(up4,4)C(up4,4) + 2.0 C^(down2,2)C(down2,2)C^(up0,0)C(up0,0) + 2.0 C^(down2,2)C(down2,2)C^(up1,1)C(up1,1) + 3.3 C^(down2,2)C(down2,2)C^(up2,2)C(up2,2) + 2.0 C^(down2,2)C(down2,2)C^(up3,3)C(up3,3) + 2.0 C^(down2,2)C(down2,2)C^(up4,4)C(up4,4) + 2.0 C^(down3,3)C(down3,3)C^(up0,0)C(up0,0) + 2.0 C^(down3,3)C(down3,3)C^(up1,1)C(up1,1) + 2.0 C^(down3,3)C(down3,3)C^(up2,2)C(up2,2) + 3.3 C^(down3,3)C(down3,3)C^(up3,3)C(up3,3) + 2.0 C^(down3,3)C(down3,3)C^(up4,4)C(up4,4) + 2.0 C^(down4,4)C(down4,4)C^(up0,0)C(up0,0) + 2.0 C^(down4,4)C(down4,4)C^(up1,1)C(up1,1) + 2.0 C^(down4,4)C(down4,4)C^(up2,2)C(up2,2) + 2.0 C^(down4,4)C(down4,4)C^(up3,3)C(up3,3) + 3.3 C^(down4,4)C(down4,4)C^(up4,4)C(up4,4) + 1.35 C^(up0,0)C(up0,0)C^(up1,1)C(up1,1) + 1.35 C^(up0,0)C(up0,0)C^(up2,2)C(up2,2) + 1.35 C^(up0,0)C(up0,0)C^(up3,3)C(up3,3) + 1.35 C^(up0,0)C(up0,0)C^(up4,4)C(up4,4) + 1.35 C^(up1,1)C(up1,1)C^(up2,2)C(up2,2) + 1.35 C^(up1,1)C(up1,1)C^(up3,3)C(up3,3) + 1.35 C^(up1,1)C(up1,1)C^(up4,4)C(up4,4) + 1.35 C^(up2,2)C(up2,2)C^(up3,3)C(up3,3) + 1.35 C^(up2,2)C(up2,2)C^(up4,4)C(up4,4) + 1.35 C^(up3,3)C(up3,3)C^(up4,4)C(up4,4) - 10.175955810027299 C^(up0,0)C(up0,0) - 10.012478754073946 C^(up1,1)C(up1,1) - 10.012478754073946 C^(up2,2)C(up2,2) - 10.070431413969255 C^(up3,3)C(up3,3) - 10.070431413969255 C^(up4,4)C(up4,4) - 10.175955810027299 C^(down0,0)C(down0,0) - 10.012478754073946 C^(down1,1)C(down1,1) - 10.012478754073946 C^(down2,2)C(down2,2) - 10.070431413969255 C^(down3,3)C(down3,3) - 10.070431413969255 C^(down4,4)C(down4,4)
Inv Fourier done
1%; Node : 0
WARNING : RESIZING THE MATRIX : it will be slow if it happens too often !
2%; 3%; 4%; 5%; 6%; Node : 0
WARNING : RESIZING THE MATRIX : it will be slow if it happens too often !
7%; 8%; 9%; 10%; Node : 0
WARNING : RESIZING THE MATRIX : it will be slow if it happens too often !
11%; Node : 0
WARNING : RESIZING THE MATRIX : it will be slow if it happens too often !
12%; Node : 0
WARNING : RESIZING THE MATRIX : it will be slow if it happens too often !
13%; Node : 0
WARNING : RESIZING THE MATRIX : it will be slow if it happens too often !
14%; 15%; 16%; 17%; 18%; 19%; 20%; 21%; 22%; Node : 0
WARNING : RESIZING THE MATRIX : it will be slow if it happens too often !
23%; 24%; Node : 0
WARNING : RESIZING THE MATRIX : it will be slow if it happens too often !
25%; 26%; 27%; 28%; 29%; 30%; 31%; 32%; 33%; 34%; 35%; Node : 0
WARNING : RESIZING THE MATRIX : it will be slow if it happens too often !
36%; 37%; 38%; 39%; 40%; 41%; 42%; 43%; Node : 0
WARNING : RESIZING THE MATRIX : it will be slow if it happens too often !
44%; 45%; 46%; 47%; 48%; 49%; 50%; 51%; 52%; 53%; 54%; 55%; 56%; 57%; 58%; 59%; 60%; 61%; 62%; 63%; 64%; 65%; 66%; 67%; 68%; 69%; 70%; 71%; 72%; 73%; 74%; 75%; 76%; 77%; 78%; 79%; 80%; 81%; 82%; 83%; 84%; 85%; 86%; 87%; 88%; 89%; 90%; 91%; 92%; 93%; 94%; 95%; 96%; 97%; 98%; 99%; Move acceptance probability
Move set : All moves
Acceptance probability of move : INSERT : 0.644174
Move set : INSERT
Acceptance probability of move : Insert0 : 0.645209
Acceptance probability of move : Insert1 : 0.652206
Acceptance probability of move : Insert2 : 0.646056
Acceptance probability of move : Insert3 : 0.64099
Acceptance probability of move : Insert4 : 0.641175
Acceptance probability of move : Insert5 : 0.648641
Acceptance probability of move : Insert6 : 0.646106
Acceptance probability of move : Insert7 : 0.643748
Acceptance probability of move : Insert8 : 0.640569
Acceptance probability of move : Insert9 : 0.637143
Acceptance probability of move : REMOVE : 0.641093
Move set : REMOVE
Acceptance probability of move : Remove0 : 0.647515
Acceptance probability of move : Remove1 : 0.635865
Acceptance probability of move : Remove2 : 0.643769
Acceptance probability of move : Remove3 : 0.634925
Acceptance probability of move : Remove4 : 0.640759
Acceptance probability of move : Remove5 : 0.644758
Acceptance probability of move : Remove6 : 0.642036
Acceptance probability of move : Remove7 : 0.64457
Acceptance probability of move : Remove8 : 0.641115
Acceptance probability of move : Remove9 : 0.635697
Acceptance probability of move : Move C Delta : 0.798248
Monte-Carlo : Time measurements (cpu time) :
time elapsed total : 7987 seconds
Solver Hybridization Expansion has ended.
Total charge of impurity problem : 5.877018
DC for shell 0 and block up = 9.977356
DC for shell 0 and block down = 9.977356
DC energy for shell 0 = 26.5922665608
DC for shell 1 and block up = 9.977356
DC for shell 1 and block down = 9.977356
DC energy for shell 1 = 26.5922665608
Dichotomy adjustment of Chemical_Potential to obtain Total Density = 16.000000 +/- 0.000100
Chemical_Potential = -0.580641
Total Density = 15.335968
-0.080641 < Chemical_Potential < -0.580641
16.116768 < Total Density < 15.335968
-0.155415 < Chemical_Potential < -0.580641
16.012104 < Total Density < 15.335968
-0.155415 < Chemical_Potential < -0.163028
16.012104 < Total Density < 15.999392
-0.162664 < Chemical_Potential < -0.163028
16.000005 < Total Density < 15.999392
Chemical_Potential found in 4 iterations :
Total Density = 16.000005;Chemical_Potential = -0.162664
Total charge of Gloc : 5.873627
Mixing input G0inv with factor 1.0

------------------------------------------------

Hamiltonian with Eps0 term :
1.35 C^(down0,0)C(down0,0)C^(down1,1)C(down1,1) + 1.35 C^(down0,0)C(down0,0)C^(down2,2)C(down2,2) + 1.35 C^(down0,0)C(down0,0)C^(down3,3)C(down3,3) + 1.35 C^(down0,0)C(down0,0)C^(down4,4)C(down4,4) + 1.35 C^(down1,1)C(down1,1)C^(down2,2)C(down2,2) + 1.35 C^(down1,1)C(down1,1)C^(down3,3)C(down3,3) + 1.35 C^(down1,1)C(down1,1)C^(down4,4)C(down4,4) + 1.35 C^(down2,2)C(down2,2)C^(down3,3)C(down3,3) + 1.35 C^(down2,2)C(down2,2)C^(down4,4)C(down4,4) + 1.35 C^(down3,3)C(down3,3)C^(down4,4)C(down4,4) + 3.3 C^(down0,0)C(down0,0)C^(up0,0)C(up0,0) + 2.0 C^(down0,0)C(down0,0)C^(up1,1)C(up1,1) + 2.0 C^(down0,0)C(down0,0)C^(up2,2)C(up2,2) + 2.0 C^(down0,0)C(down0,0)C^(up3,3)C(up3,3) + 2.0 C^(down0,0)C(down0,0)C^(up4,4)C(up4,4) + 2.0 C^(down1,1)C(down1,1)C^(up0,0)C(up0,0) + 3.3 C^(down1,1)C(down1,1)C^(up1,1)C(up1,1) + 2.0 C^(down1,1)C(down1,1)C^(up2,2)C(up2,2) + 2.0 C^(down1,1)C(down1,1)C^(up3,3)C(up3,3) + 2.0 C^(down1,1)C(down1,1)C^(up4,4)C(up4,4) + 2.0 C^(down2,2)C(down2,2)C^(up0,0)C(up0,0) + 2.0 C^(down2,2)C(down2,2)C^(up1,1)C(up1,1) + 3.3 C^(down2,2)C(down2,2)C^(up2,2)C(up2,2) + 2.0 C^(down2,2)C(down2,2)C^(up3,3)C(up3,3) + 2.0 C^(down2,2)C(down2,2)C^(up4,4)C(up4,4) + 2.0 C^(down3,3)C(down3,3)C^(up0,0)C(up0,0) + 2.0 C^(down3,3)C(down3,3)C^(up1,1)C(up1,1) + 2.0 C^(down3,3)C(down3,3)C^(up2,2)C(up2,2) + 3.3 C^(down3,3)C(down3,3)C^(up3,3)C(up3,3) + 2.0 C^(down3,3)C(down3,3)C^(up4,4)C(up4,4) + 2.0 C^(down4,4)C(down4,4)C^(up0,0)C(up0,0) + 2.0 C^(down4,4)C(down4,4)C^(up1,1)C(up1,1) + 2.0 C^(down4,4)C(down4,4)C^(up2,2)C(up2,2) + 2.0 C^(down4,4)C(down4,4)C^(up3,3)C(up3,3) + 3.3 C^(down4,4)C(down4,4)C^(up4,4)C(up4,4) + 1.35 C^(up0,0)C(up0,0)C^(up1,1)C(up1,1) + 1.35 C^(up0,0)C(up0,0)C^(up2,2)C(up2,2) + 1.35 C^(up0,0)C(up0,0)C^(up3,3)C(up3,3) + 1.35 C^(up0,0)C(up0,0)C^(up4,4)C(up4,4) + 1.35 C^(up1,1)C(up1,1)C^(up2,2)C(up2,2) + 1.35 C^(up1,1)C(up1,1)C^(up3,3)C(up3,3) + 1.35 C^(up1,1)C(up1,1)C^(up4,4)C(up4,4) + 1.35 C^(up2,2)C(up2,2)C^(up3,3)C(up3,3) + 1.35 C^(up2,2)C(up2,2)C^(up4,4)C(up4,4) + 1.35 C^(up3,3)C(up3,3)C^(up4,4)C(up4,4) - 2.537454018078277 C^(up0,0)C(up0,0) - 2.496584765934286 C^(up1,1)C(up1,1) - 2.496584765934286 C^(up2,2)C(up2,2) - 2.5110729238031597 C^(up3,3)C(up3,3) - 2.5110729238031597 C^(up4,4)C(up4,4) - 2.537454018078277 C^(down0,0)C(down0,0) - 2.496584765934286 C^(down1,1)C(down1,1) - 2.496584765934286 C^(down2,2)C(down2,2) - 2.5110729238031597 C^(down3,3)C(down3,3) - 2.5110729238031597 C^(down4,4)C(down4,4)
Inv Fourier done
Node : 0
WARNING : RESIZING THE MATRIX : it will be slow if it happens too often !
Node : 0
WARNING : RESIZING THE MATRIX : it will be slow if it happens too often !
Traceback (most recent call last):
File "Os_qdmft.py", line 97, in
S.Solve()
File "/home/zanat/WIEN2k_11/BIN_triqsdmft/lib/python2.7/dist-packages/pytriqs/Solvers/HybridizationExpansion/__init__.py", line 296, in Solve
C_Module.MC_solve(self.__dict__ ) # C++ solver
RuntimeError: Triqs runtime error at /home/zanat/WIEN2k_11/SRC_triqsdmft/triqs/mc_tools/./mc_move_set1.hpp : 175

Trace is :

/home/zanat/WIEN2k_11/BIN_triqsdmft/lib/python2.7/dist-packages/pytriqs/Solvers/HybridizationExpansion/_pytriqs_Solver_HybridizationExpansion.so triqs::mc_tools::move_set >::Try() 0x140 [0x2b7fdcd1c180]
/home/zanat/WIEN2k_11/BIN_triqsdmft/lib/python2.7/dist-packages/pytriqs/Solvers/HybridizationExpansion/_pytriqs_Solver_HybridizationExpansion.so triqs::mc_tools::details::move_impl, triqs::mc_tools::move_set > >::Try() 0x12 [0x2b7fdcd1c302]
/home/zanat/WIEN2k_11/BIN_triqsdmft/lib/python2.7/dist-packages/pytriqs/Solvers/HybridizationExpansion/_pytriqs_Solver_HybridizationExpansion.so triqs::mc_tools::mc_generic, triqs::python_tools::improved_python_dict, triqs::mc_tools::Step::Metropolis > >::run(boost::function const&) 0x10f [0x2b7fdcd17f7f]
/home/zanat/WIEN2k_11/BIN_triqsdmft/lib/python2.7/dist-packages/pytriqs/Solvers/HybridizationExpansion/_pytriqs_Solver_HybridizationExpansion.so MC_Hybridization_Matsu::solve(boost::python::api::object) 0x196 [0x2b7fdcd12176]
/home/zanat/WIEN2k_11/BIN_triqsdmft/lib/python2.7/dist-packages/pytriqs/Solvers/HybridizationExpansion/_pytriqs_Solver_HybridizationExpansion.so boost::python::objects::caller_py_function_impl > >::operator()(_object*, _object*) 0x1c [0x2b7fdcd2e1ac]
/home/zanat/WIEN2k_11/BLD_triqsdmft/foreignlibs/boost/libboost_for_triqs.so boost::python::objects::function::call(_object*, _object*) const 0x2be [0x2b7fd4098f8e]
/home/zanat/WIEN2k_11/BLD_triqsdmft/foreignlibs/boost/libboost_for_triqs.so 0xf51e8 [0x2b7fd40991e8]
/home/zanat/WIEN2k_11/BLD_triqsdmft/foreignlibs/boost/libboost_for_triqs.so boost::python::detail::exception_handler::operator()(boost::function0 const&) const 0x43 [0x2b7fd4083833]
/home/zanat/WIEN2k_11/BIN_triqsdmft/lib/python2.7/dist-packages/pytriqs/Solvers/HybridizationExpansion/_pytriqs_Solver_HybridizationExpansion.so boost::detail::function::function_obj_invoker2, boost::_bi::list3, boost::arg<2>, boost::_bi::value > >, bool, boost::python::detail::exception_handler const&, boost::function0 const&>::invoke(boost::detail::function::function_buffer&, boost::python::detail::exception_handler const&, boost::function0 const&) 0x13 [0x2b7fdcd2dc23]
/home/zanat/WIEN2k_11/BLD_triqsdmft/foreignlibs/boost/libboost_for_triqs.so boost::python::detail::exception_handler::operator()(boost::function0 const&) const 0x23 [0x2b7fd4083813]
/home/zanat/WIEN2k_11/BIN_triqsdmft/lib/python2.7/dist-packages/pytriqs/boost/mpi.so boost::detail::function::function_obj_invoker2 >, boost::_bi::list3, boost::arg<2>, boost::_bi::value > > >, bool, boost::python::detail::exception_handler const&, boost::function0 const&>::invoke(boost::detail::function::function_buffer&, boost::python::detail::exception_handler const&, boost::function0 const&) 0xf [0x2b7fd9754f2f]
/home/zanat/WIEN2k_11/BLD_triqsdmft/foreignlibs/boost/libboost_for_triqs.so boost::python::detail::exception_handler::operator()(boost::function0 const&) const 0x23 [0x2b7fd4083813]
/home/zanat/WIEN2k_11/BIN_triqsdmft/lib/python2.7/dist-packages/pytriqs/boost/mpi.so boost::detail::function::function_obj_invoker2 >, boost::_bi::list3, boost::arg<2>, boost::_bi::value > > >, bool, boost::python::detail::exception_handler const&, boost::function0 const&>::invoke(boost::detail::function::function_buffer&, boost::python::detail::exception_handler const&, boost::function0 const&) 0xf [0x2b7fd974c45f]
/home/zanat/WIEN2k_11/BLD_triqsdmft/foreignlibs/boost/libboost_for_triqs.so boost::python::detail::exception_handler::operator()(boost::function0 const&) const 0x23 [0x2b7fd4083813]
/home/zanat/WIEN2k_11/BIN_triqsdmft/lib/python2.7/dist-packages/pytriqs/Base/GF_Local/_pytriqs_GF.so boost::detail::function::function_obj_invoker2, boost::_bi::list3, boost::arg<2>, boost::_bi::value > >, bool, boost::python::detail::exception_handler const&, boost::function0 const&>::invoke(boost::detail::function::function_buffer&, boost::python::detail::exception_handler const&, boost::function0 const&) 0x13 [0x2b7fd326ea73]
/home/zanat/WIEN2k_11/BLD_triqsdmft/foreignlibs/boost/libboost_for_triqs.so boost::python::handle_exception_impl(boost::function0) 0x29 [0x2b7fd40835d9]
/home/zanat/WIEN2k_11/BLD_triqsdmft/foreignlibs/boost/libboost_for_triqs.so 0xf66e4 [0x2b7fd409a6e4]
/usr/bin/python PyObject_Call 0x44 [0x45d864]
/usr/bin/python PyEval_EvalFrameEx 0x9be [0x496c4e]
/usr/bin/python PyEval_EvalCodeEx 0x6a5 [0x49d885]
/usr/bin/python PyEval_EvalFrameEx 0x802 [0x496a92]
/usr/bin/python PyEval_EvalCodeEx 0x145 [0x49d325]
/usr/bin/python PyEval_EvalCode 0x32 [0x4ecb02]
/usr/bin/python [0x4fdc74]
/usr/bin/python PyRun_FileExFlags 0x90 [0x42c182]
/usr/bin/python PyRun_SimpleFileExFlags 0x2dd [0x42cb4a]
/usr/bin/python Py_Main 0xac9 [0x418c9e]
/lib/x86_64-linux-gnu/libc.so.6 __libc_start_main 0xff [0x2b7fcf995eff]
/usr/bin/python [0x4c62b1]

Monte Carlo Error : the rate is not finite in move Insert3
forrtl: severe (24): end-of-file during read, unit 32, file /home/zanat/WIEN2k/Os_qdmft/Os_qdmft/Os_qdmft.qdmft