Hello, everyone,
I have installed DFTB+ successfully, but I encountered some problems for
the test calculations.
I comment these lines in the makefile, so the time-dependent features are
not available
. I also attach the log file with this mail and everything looks fine.
g
ood
.
#CPPOPT += -DWITH_ARPACK
#LIB_ARPACK = -larpack
But why the status is "FAIL"?
==============================================================================
TEST SUMMARY
------------------------------------------------------------------------------
Match:
non-scc/Si_2 geoopt/Si_2_lattice
non-scc/GaAs_2 geoopt/GaAs_8_latconst
non-scc/CH4 geoopt/diamond_presure
non-scc/HBDI-neutral geoopt/diamond_isotropic
non-scc/HBDI-cationic geoopt/Cchain_lattice
non-scc/decapentaene geoopt/Si_6
non-scc/10-0Ctube md/Si_8
non-scc/10-10Ctube md/H3
non-scc/Si41C23N35 md/Si_8-thermostat
non-scc/Si_384 md/Si_8-thermostat2
non-scc/Si_216 md/Si_8-tempprofile
non-scc/10-0Ctube_Efield md/Si_8_restart
non-scc/Si_2_independentk md/Si_8_NHC
scc/GaAs_2 md/Si_8_NHC_restart
scc/SiC_64 md/SiH-surface
scc/C60 md/DNA
scc/H3 md/DNA_Berendsen2
scc/H2O-extchrg md/ice_Ic
scc/H2O-extchrg-periodic md/H2O-extfield
scc/H2O-extchrg-blur md/ptcda-xlbomdfast
scc/2H2O-3rdorder md/ptcda-xlbomd
scc/H2O+CH3COOH-3rdorder md/SiC64-xlbomdfast
scc/H2O-extchrg-direct md/SiC64-xlbomdfast-T0
scc/H2O-extfield md/ptcda-xlbomd-ldep
scc/10-0Ctube-extfield md/ptcda-xlbomdfast-ldep
scc/C2H6_3rdfull dispersion/2H2O
scc/C2H6_3rdfull-damp dispersion/DNA
scc/C4H8_3rdfull dispersion/DNA-damped
scc/C4H8_3rdfull-damp dispersion/2H2O_uff
scc/H2O2_3rdfull dispersion/DNA_dftd3_bj
scc/H2O2_3rdfull-damp dispersion/DNA_dftd3_zero
scc/C60_Fermi derivatives/C6H6_scc
scc/H2O2-3rdfull-ldep derivatives/Si_2_Delta
spin/H2O derivatives/Si_2_Richardson
spin/H2O-periodic dftb+u/Fe4
spin/GaAs_2 dftb+u/GaAs_2
spin/H2 dftb+u/CH3
spin/Fe4 spinorbit/GaAs_2
spin/Fe4_noncolinear spinorbit/Fe2
spin/Fe4_Fermi spinorbit/Si_2
spin/OH_commonFermi spinorbit/Si2_dual
spin/Fe4_commonFermi spinorbit/Fe2_dual
geoopt/H2O spinorbit/EuN
geoopt/H2O-constr sockets/diamond
geoopt/H2O-nonscc sockets/H2O
geoopt/Vsi+O-nonscc spinorbit/As4S4
geoopt/Vsi+O analysis/C2H4_localise
geoopt/Si_2_latconst
Not run:
timedep/C4H6-Singlet timedep/2CH3-Triplet-Temp
timedep/C4H6-Triplet timedep/C66O10N4H44_Ewindow
timedep/C4H6-S1-Force timedep/C66O10N4H44_OscWindow
timedep/C4H6-T1-Force timedep/C60_EandOsc
timedep/NO timedep/C4H6-Singlet_wfn
timedep/C6H6-Sym timedep/C60_OscWindow
timedep/C6H6-Sym_Arnoldi timedep/cyclopentadienyl
timedep/OCH2-S1-Opt timedep/propadiene_OscWindow
timedep/2CH3-Temp
------------------------------------------------------------------------------
Status: FAIL
------------------------------------------------------------------------------
Details in:
_autotest/stderror.log
_autotest/tagdiff.log
==============================================================================
Thank you in advance!
Geng
-------------------------------------------------------------------------
Geng Sun
Chemical and Biomolecular Engineering Department
University of California, Los Angeles CA, 90095
E-mail: gengsun at ucla.edu
Phone: +1(310)308-6689
---------------------------------------------------------------------------
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======= non-scc/Si_2 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 4.37982983215e-13 OK
band_energy element 1.59872115546e-13 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.49880108324e-13 OK
forces element 1.65389923978e-12 OK
electronic_forces element 1.65389923978e-12 OK
repulsive_forces element 0.0 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 1.59872115546e-13 OK
atomic_charges element 0.0 OK
total_elec_energy element 1.59872115546e-13 OK
total_energy element 1.50102152929e-13 OK
entropy element 0.0 OK
mermin_energy element 1.50102152929e-13 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= non-scc/GaAs_2 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 2.38110087203e-11 OK
band_energy element 4.01989552756e-12 OK
repulsive_energy element 0.0 OK
orbital_charges element 6.73994193789e-12 OK
forces element 2.01328504649e-12 OK
electronic_forces element 2.01328504649e-12 OK
repulsive_forces element 0.0 OK
atomic_eigenvalues element 0.0 OK
fillings element 6.96128634513e-14 OK
band_energy_t0 element 4.01989552756e-12 OK
atomic_charges element 1.74198433456e-11 OK
total_elec_energy element 4.01989552756e-12 OK
total_energy element 4.01989552756e-12 OK
entropy element 1.02298783909e-16 OK
mermin_energy element 4.01989552756e-12 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= non-scc/CH4 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 9.99200722163e-16 OK
band_energy element 1.02140518266e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 0.0 OK
forces element 2.63677968348e-16 OK
electronic_forces element 2.63677968348e-16 OK
repulsive_forces element 0.0 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 1.02140518266e-14 OK
atomic_charges element 9.7699626167e-15 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= non-scc/HBDI-neutral =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 2.45026221535e-13 OK
band_energy element 0.0 OK
repulsive_energy element 0.0 OK
orbital_charges element 3.20854454117e-14 OK
forces element 4.50993409284e-14 OK
electronic_forces element 4.49917880729e-14 OK
repulsive_forces element 9.99200722163e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 0.0 OK
atomic_charges element 5.01820807131e-14 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= non-scc/HBDI-cationic =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 2.47024622979e-13 OK
band_energy element 9.94759830064e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 2.89990254032e-13 OK
forces element 1.3284013646e-13 OK
electronic_forces element 1.3300471835e-13 OK
repulsive_forces element 9.99200722163e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 0.0 OK
atomic_charges element 3.00204305859e-13 OK
total_elec_energy element 9.94759830064e-14 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 9.94759830064e-14 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= non-scc/decapentaene =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.99840144433e-15 OK
band_energy element 0.0 OK
repulsive_energy element 0.0 OK
orbital_charges element 9.99200722163e-15 OK
forces element 1.55197035778e-14 OK
electronic_forces element 1.55014889813e-14 OK
repulsive_forces element 2.08166817117e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 1.5809970645e-54 OK
band_energy_t0 element 0.0 OK
atomic_charges element 1.06581410364e-14 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= non-scc/10-0Ctube =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 4.24804635912e-12 OK
band_energy element 8.99547103472e-12 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.60094160151e-13 OK
forces element 6.25000051713e-13 OK
electronic_forces element 6.25000051713e-13 OK
repulsive_forces element 2.98372437868e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 8.99547103472e-12 OK
atomic_charges element 1.06581410364e-14 OK
total_elec_energy element 8.99547103472e-12 OK
total_energy element 8.99547103472e-12 OK
entropy element 0.0 OK
mermin_energy element 8.99547103472e-12 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= non-scc/10-10Ctube =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 3.24507087868e-12 OK
band_energy element 2.50111042988e-12 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.20126131264e-13 OK
forces element 2.33993380228e-13 OK
electronic_forces element 2.34007258015e-13 OK
repulsive_forces element 3.05311331772e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 2.50111042988e-12 OK
atomic_charges element 1.02140518266e-14 OK
total_elec_energy element 2.50111042988e-12 OK
total_energy element 2.60058641288e-12 OK
entropy element 0.0 OK
mermin_energy element 2.60058641288e-12 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= non-scc/Si41C23N35 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 2.97983859809e-13 OK
band_energy element 0.0 OK
repulsive_energy element 9.94759830064e-14 OK
orbital_charges element 2.20046203481e-13 OK
forces element 1.21598911496e-13 OK
electronic_forces element 1.21490491278e-13 OK
repulsive_forces element 9.99200722163e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 0.0 OK
atomic_charges element 2.49578135936e-13 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= non-scc/Si_384 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 2.01670624644e-12 OK
band_energy element 7.09974301571e-11 OK
repulsive_energy element 0.0 OK
orbital_charges element 2.70006239589e-13 OK
forces element 1.01343240034e-14 OK
electronic_forces element 1.01351909945e-14 OK
repulsive_forces element 3.64291929955e-17 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 7.09974301571e-11 OK
atomic_charges element 1.29674049276e-13 OK
total_elec_energy element 7.29869498173e-11 OK
total_energy element 7.29869498173e-11 OK
entropy element 0.0 OK
mermin_energy element 7.29869498173e-11 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= non-scc/Si_216 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.56069948631e-12 OK
band_energy element 4.09841049986e-11 OK
repulsive_energy element 0.0 OK
orbital_charges element 2.70006239589e-13 OK
forces element 8.52673445498e-15 OK
electronic_forces element 8.52673445599e-15 OK
repulsive_forces element 1.95156391047e-17 OK
atomic_eigenvalues element 0.0 OK
fillings element 2.29388501293e-14 OK
band_energy_t0 element 4.09841049986e-11 OK
atomic_charges element 1.06581410364e-14 OK
total_elec_energy element 4.09841049986e-11 OK
total_energy element 4.09841049986e-11 OK
entropy element 1.5323754532e-17 OK
mermin_energy element 4.09841049986e-11 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= non-scc/10-0Ctube_Efield =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 9.99200722163e-16 OK
band_energy element 0.0 OK
repulsive_energy element 0.0 OK
orbital_charges element 3.0975222387e-14 OK
forces element 1.23560016385e-14 OK
electronic_forces element 1.23494964255e-14 OK
repulsive_forces element 0.0 OK
atomic_eigenvalues element 0.0 OK
cell_volume element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 0.0 OK
atomic_charges element 3.99680288865e-14 OK
repulsive_stress element 0.0 OK
electronic_stress element 2.84911623421e-08 OK
stress element 2.84911623421e-08 OK
extfield_energy element 1.6028844918e-15 OK
total_elec_energy element 9.94759830064e-14 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 1.06581410364e-14 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= non-scc/Si_2_independentk =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 9.99200722163e-16 OK
band_energy element 0.0 OK
repulsive_energy element 0.0 OK
orbital_charges element 9.99200722163e-16 OK
forces element 9.88792381307e-17 OK
electronic_forces element 9.88792381307e-17 OK
repulsive_forces element 0.0 OK
atomic_eigenvalues element 0.0 OK
cell_volume element 0.0 OK
fillings element 2.27108058149e-74 OK
band_energy_t0 element 0.0 OK
atomic_rep_energy element 0.0 OK
atomic_charges element 0.0 OK
repulsive_stress element 0.0 OK
electronic_stress element 9.89334482393e-19 OK
stress element 9.89334482393e-19 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
atomic_elec_energy element 0.0 OK
atomic_egyTotal element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= scc/GaAs_2 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 4.96844397221e-11 OK
band_energy element 6.8772987305e-10 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.29400989923e-10 OK
forces element 2.87746041653e-16 OK
electronic_forces element 2.87746041653e-16 OK
repulsive_forces element 0.0 OK
scc_energy element 9.10940073373e-12 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 6.8772987305e-10 OK
atomic_charges element 3.75699471533e-10 OK
total_elec_energy element 8.17994560975e-11 OK
total_energy element 8.17994560975e-11 OK
entropy element 0.0 OK
mermin_energy element 8.17994560975e-11 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= scc/SiC_64 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 3.73701070089e-12 OK
band_energy element 1.95967686523e-11 OK
repulsive_energy element 0.0 OK
orbital_charges element 5.00044450291e-13 OK
forces element 1.48850040028e-14 OK
electronic_forces element 1.48832689881e-14 OK
repulsive_forces element 1.33573998818e-16 OK
scc_energy element 1.38000721961e-13 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 1.95967686523e-11 OK
atomic_charges element 3.69482222595e-13 OK
total_elec_energy element 6.49436060485e-12 OK
total_energy element 6.39488462184e-12 OK
entropy element 0.0 OK
mermin_energy element 6.39488462184e-12 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= scc/C60 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 2.60891308557e-12 OK
band_energy element 1.99946725843e-11 OK
repulsive_energy element 0.0 OK
orbital_charges element 3.01980662698e-14 OK
forces element 7.53008766452e-14 OK
electronic_forces element 7.53008766452e-14 OK
repulsive_forces element 0.0 OK
scc_energy element 6.74097519e-25 OK
atomic_eigenvalues element 0.0 OK
fillings element 6.01249843801e-16 OK
band_energy_t0 element 1.99946725843e-11 OK
atomic_charges element 1.06581410364e-14 OK
total_elec_energy element 0.0 OK
total_energy element 9.94759830064e-13 OK
entropy element 2.59326765664e-17 OK
mermin_energy element 9.94759830064e-13 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= scc/H3 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 7.07767178199e-16 OK
band_energy element 9.99200722163e-16 OK
repulsive_energy element 0.0 OK
orbital_charges element 9.99200722163e-16 OK
forces element 9.99200722163e-16 OK
electronic_forces element 9.99200722163e-16 OK
repulsive_forces element 9.99200722163e-16 OK
scc_energy element 9.97465998687e-18 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 9.99200722163e-16 OK
atomic_charges element 9.99200722163e-16 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= scc/H2O-extchrg =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 2.99760216649e-15 OK
band_energy element 1.99840144433e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.99840144433e-15 OK
forces element 2.99760216649e-15 OK
electronic_forces element 1.99840144433e-15 OK
repulsive_forces element 9.97465998687e-18 OK
scc_energy element 2.01227923213e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 1.99840144433e-14 OK
atomic_charges element 1.99840144433e-15 OK
forces_ext_charges element 1.30104260698e-16 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= scc/H2O-extchrg-periodic =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 9.99200722163e-16 OK
band_energy element 0.0 OK
repulsive_energy element 0.0 OK
orbital_charges element 9.99200722163e-15 OK
forces element 3.99680288865e-15 OK
electronic_forces element 3.99680288865e-15 OK
repulsive_forces element 4.33680868994e-19 OK
scc_energy element 1.00613961607e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 0.0 OK
atomic_charges element 7.1054273576e-15 OK
forces_ext_charges element 5.00901403688e-17 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= scc/H2O-extchrg-blur =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 9.99200722163e-16 OK
band_energy element 0.0 OK
repulsive_energy element 0.0 OK
orbital_charges element 9.99200722163e-15 OK
forces element 9.99200722163e-16 OK
electronic_forces element 9.99200722163e-16 OK
repulsive_forces element 9.97465998687e-18 OK
scc_energy element 0.0 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 0.0 OK
atomic_charges element 1.06581410364e-14 OK
forces_ext_charges element 9.99200722163e-16 OK
total_elec_energy element 0.0 OK
total_energy element 1.06581410364e-14 OK
entropy element 0.0 OK
mermin_energy element 1.06581410364e-14 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= scc/2H2O-3rdorder =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 6.99440505514e-15 OK
band_energy element 4.97379915032e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 9.99200722163e-15 OK
forces element 2.83974233017e-15 OK
electronic_forces element 2.02615701994e-15 OK
repulsive_forces element 0.0 OK
scc_energy element 1.00613961607e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 4.97379915032e-14 OK
atomic_charges element 9.7699626167e-15 OK
total_elec_energy element 1.06581410364e-14 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= scc/H2O+CH3COOH-3rdorder =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 3.41308110108e-08 OK
band_energy element 6.2856559957e-08 OK
repulsive_energy element 0.0 OK
orbital_charges element 8.49062800068e-08 OK
forces element 6.0415150601e-08 OK
electronic_forces element 6.04151500216e-08 OK
repulsive_forces element 1.04083408559e-16 OK
scc_energy element 8.92235899053e-09 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 6.2856559957e-08 OK
atomic_charges element 1.06768950126e-07 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= scc/H2O-extchrg-direct =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 9.99200722163e-16 OK
band_energy element 0.0 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.99840144433e-15 OK
forces element 1.01307850997e-15 OK
electronic_forces element 1.01307850997e-15 OK
repulsive_forces element 9.97465998687e-18 OK
scc_energy element 0.0 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 0.0 OK
atomic_charges element 1.99840144433e-15 OK
forces_ext_charges element 9.99200722163e-16 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= scc/H2O-extfield =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 9.99200722163e-16 OK
band_energy element 1.02140518266e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 9.99200722163e-16 OK
forces element 9.99200722163e-16 OK
electronic_forces element 9.99200722163e-16 OK
repulsive_forces element 9.97465998687e-18 OK
scc_energy element 3.43008130995e-26 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 1.02140518266e-14 OK
atomic_charges element 9.99200722163e-16 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= scc/10-0Ctube-extfield =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.02140518266e-14 OK
band_energy element 1.10134124043e-12 OK
repulsive_energy element 0.0 OK
orbital_charges element 3.99680288865e-14 OK
forces element 1.73109953022e-14 OK
electronic_forces element 1.73402958659e-14 OK
repulsive_forces element 1.00613961607e-16 OK
scc_energy element 4.27013025633e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 3.13144265608e-24 OK
band_energy_t0 element 1.10134124043e-12 OK
atomic_charges element 7.9936057773e-14 OK
repulsive_stress element 6.476072484e-22 OK
electronic_stress element 2.9705087635e-09 OK
stress element 2.97050876344e-09 OK
extfield_energy element 1.007104556e-14 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 1.06581410364e-14 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= scc/C2H6_3rdfull =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.99840144433e-15 OK
band_energy element 1.06581410364e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 3.10862446895e-15 OK
forces element 9.99200722163e-16 OK
electronic_forces element 1.29757316003e-15 OK
repulsive_forces element 1.04083408559e-17 OK
scc_energy element 8.02309607639e-17 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 1.06581410364e-14 OK
atomic_charges element 2.99760216649e-15 OK
total_elec_energy element 0.0 OK
total_energy element 9.7699626167e-15 OK
entropy element 0.0 OK
mermin_energy element 9.7699626167e-15 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= scc/C2H6_3rdfull-damp =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 9.99200722163e-15 OK
band_energy element 3.99680288865e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.09912079438e-14 OK
forces element 4.19803081186e-15 OK
electronic_forces element 4.10782519111e-15 OK
repulsive_forces element 1.04083408559e-17 OK
scc_energy element 4.40186082029e-17 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 3.99680288865e-14 OK
atomic_charges element 1.09912079438e-14 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= scc/C4H8_3rdfull =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 3.99680288865e-15 OK
band_energy element 7.9936057773e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 9.99200722163e-15 OK
forces element 5.00988139862e-15 OK
electronic_forces element 4.30211422042e-15 OK
repulsive_forces element 1.00613961607e-16 OK
scc_energy element 5.98479599212e-17 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 7.9936057773e-14 OK
atomic_charges element 4.99600361081e-15 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= scc/C4H8_3rdfull-damp =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 3.99680288865e-15 OK
band_energy element 3.90798504668e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 9.99200722163e-15 OK
forces element 1.99840144433e-15 OK
electronic_forces element 2.19962936754e-15 OK
repulsive_forces element 1.00613961607e-16 OK
scc_energy element 1.09721259856e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 3.90798504668e-14 OK
atomic_charges element 9.7699626167e-15 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= scc/H2O2_3rdfull =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 4.99600361081e-15 OK
band_energy element 2.04281036531e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.99840144433e-15 OK
forces element 4.99600361081e-16 OK
electronic_forces element 9.99200722163e-16 OK
repulsive_forces element 0.0 OK
scc_energy element 3.98986399475e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 2.04281036531e-14 OK
atomic_charges element 9.7699626167e-15 OK
total_elec_energy element 9.7699626167e-15 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= scc/H2O2_3rdfull-damp =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 9.99200722163e-15 OK
band_energy element 6.03961325396e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.99840144433e-15 OK
forces element 3.50414142147e-15 OK
electronic_forces element 3.99680288865e-15 OK
repulsive_forces element 0.0 OK
scc_energy element 1.00613961607e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 6.03961325396e-14 OK
atomic_charges element 1.99840144433e-15 OK
total_elec_energy element 0.0 OK
total_energy element 9.7699626167e-15 OK
entropy element 0.0 OK
mermin_energy element 9.7699626167e-15 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= scc/C60_Fermi =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 3.99680288865e-15 OK
band_energy element 1.02318153949e-12 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.99840144433e-14 OK
scc_energy element 7.62029328527e-14 OK
atomic_eigenvalues element 0.0 OK
fillings element 1.39888101103e-13 OK
band_energy_t0 element 0.0 OK
atomic_charges element 2.975397706e-14 OK
dipole element 1.11646802914e-13 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 4.10088629721e-15 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= scc/H2O2-3rdfull-ldep =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 6.99440505514e-15 OK
band_energy element 7.9936057773e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 9.99200722163e-15 OK
forces element 2.20101714632e-14 OK
electronic_forces element 2.24598985243e-14 OK
repulsive_forces element 0.0 OK
scc_energy element 6.00214322688e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 7.9936057773e-14 OK
atomic_charges element 1.06581410364e-14 OK
dipole element 5.10008701937e-15 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= spin/H2O =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 9.48812500789e-09 OK
band_energy element 2.53231897673e-08 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.65091259552e-08 OK
forces element 1.49748050071e-09 OK
electronic_forces element 1.49748059786e-09 OK
repulsive_forces element 9.97465998687e-18 OK
scc_energy element 5.19723050403e-11 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 2.53231897673e-08 OK
atomic_charges element 2.19998197437e-08 OK
spin_energy element 4.91040999528e-10 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= spin/H2O-periodic =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 9.23546400466e-09 OK
band_energy element 2.13380597636e-08 OK
repulsive_energy element 0.0 OK
orbital_charges element 3.68421904096e-09 OK
forces element 1.80019719964e-09 OK
electronic_forces element 1.8001971025e-09 OK
repulsive_forces element 9.97465998687e-18 OK
scc_energy element 4.31404689099e-10 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 2.13380597636e-08 OK
atomic_charges element 2.9299100035e-08 OK
spin_energy element 3.02085301218e-10 OK
total_elec_energy element 9.7699626167e-15 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= spin/GaAs_2 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 7.72467600996e-09 OK
band_energy element 5.21144603027e-08 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.16837569619e-08 OK
forces element 2.01839169944e-10 OK
electronic_forces element 2.01839169944e-10 OK
repulsive_forces element 0.0 OK
scc_energy element 3.32980040025e-11 OK
atomic_eigenvalues element 0.0 OK
fillings element 4.66434002533e-09 OK
band_energy_t0 element 5.21144603027e-08 OK
atomic_charges element 4.02139397337e-08 OK
spin_energy element 8.21887130294e-11 OK
total_elec_energy element 1.06084030449e-11 OK
total_energy element 1.06101794017e-11 OK
entropy element 8.44001330309e-20 OK
mermin_energy element 1.06101794017e-11 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= spin/H2 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 0.0 OK
band_energy element 0.0 OK
repulsive_energy element 0.0 OK
orbital_charges element 0.0 OK
forces element 0.0 OK
electronic_forces element 0.0 OK
repulsive_forces element 0.0 OK
scc_energy element 0.0 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 0.0 OK
atomic_charges element 0.0 OK
spin_energy element 0.0 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= spin/Fe4 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.54015689091e-13 OK
band_energy element 3.20188320302e-13 OK
repulsive_energy element 0.0 OK
orbital_charges element 5.17097475949e-12 OK
scc_energy element 1.11004955228e-14 OK
atomic_eigenvalues element 0.0 OK
fillings element 1.48989709459e-11 OK
band_energy_t0 element 3.20188320302e-13 OK
atomic_charges element 1.3289813694e-11 OK
dipole element 7.21836059011e-11 OK
spin_energy element 2.50077736297e-14 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 1.06581410364e-14 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= spin/Fe4_noncolinear =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 3.97015753606e-13 OK
band_energy element 2.16981987933e-12 OK
repulsive_energy element 0.0 OK
orbital_charges element 6.93001211971e-12 OK
forces element 3.62238003807e-13 OK
electronic_forces element 3.62307406299e-13 OK
repulsive_forces element 1.11022302463e-16 OK
scc_energy element 1.31995109287e-14 OK
atomic_eigenvalues element 0.0 OK
fillings element 5.89400750428e-12 OK
band_energy_t0 element 2.18047802036e-12 OK
atomic_charges element 3.86197740454e-11 OK
spin_energy element 5.99520433298e-15 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 1.17007098455e-15 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= spin/Fe4_Fermi =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.02695629778e-15 OK
band_energy element 7.01660951563e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 3.49720252757e-14 OK
scc_energy element 1.22991894447e-14 OK
atomic_eigenvalues element 0.0 OK
fillings element 1.18016707518e-13 OK
band_energy_t0 element 6.03961325396e-14 OK
atomic_charges element 7.9936057773e-14 OK
dipole element 5.13812046699e-13 OK
spin_energy element 2.99760216649e-15 OK
total_elec_energy element 4.97379915032e-14 OK
total_energy element 4.97379915032e-14 OK
entropy element 3.40005801291e-16 OK
mermin_energy element 5.95079541199e-14 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= spin/OH_commonFermi =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.72260209569e-13 OK
band_energy element 5.10036457513e-13 OK
repulsive_energy element 0.0 OK
orbital_charges element 8.89843754237e-14 OK
scc_energy element 2.55871712707e-15 OK
atomic_eigenvalues element 0.0 OK
cell_volume element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 5.10036457513e-13 OK
atomic_charges element 9.01501095996e-14 OK
spin_energy element 4.60048665829e-15 OK
total_elec_energy element 0.0 OK
total_energy element 1.02140518266e-14 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= spin/Fe4_commonFermi =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 4.99600361081e-15 OK
band_energy element 7.9936057773e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 3.80251385934e-14 OK
scc_energy element 8.01442245901e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 1.39888101103e-14 OK
band_energy_t0 element 6.92779167366e-14 OK
atomic_charges element 1.90070181816e-13 OK
dipole element 7.0138841141e-13 OK
spin_energy element 1.99840144433e-15 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 2.89698820488e-16 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= geoopt/H2O =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 4.40203429264e-14 OK
band_energy element 3.20188320302e-13 OK
repulsive_energy element 2.10942374679e-15 OK
orbital_charges element 6.99440505514e-14 OK
forces element 5.41297140167e-13 OK
electronic_forces element 6.28307186823e-14 OK
repulsive_forces element 6.0412785885e-13 OK
scc_energy element 3.29944405131e-15 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 3.20188320302e-13 OK
atomic_charges element 6.99440505514e-14 OK
total_elec_energy element 9.7699626167e-15 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 4.09717824083e-13 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= geoopt/H2O-constr =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 9.99200722163e-15 OK
band_energy element 0.0 OK
repulsive_energy element 2.40085729075e-15 OK
orbital_charges element 4.16000567327e-13 OK
forces element 8.44650738241e-13 OK
electronic_forces element 1.21506971151e-13 OK
repulsive_forces element 7.2314376709e-13 OK
scc_energy element 0.0 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 0.0 OK
atomic_charges element 4.16000567327e-13 OK
dipole element 1.76830772247e-12 OK
total_elec_energy element 1.06581410364e-14 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 9.10140550799e-13 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= geoopt/H2O-nonscc =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.80411241502e-14 OK
band_energy element 0.0 OK
repulsive_energy element 3.20576898361e-15 OK
forces element 2.91835999811e-13 OK
electronic_forces element 2.89074320037e-14 OK
repulsive_forces element 3.17676440709e-13 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 0.0 OK
total_elec_energy element 0.0 OK
total_energy element 1.06581410364e-14 OK
entropy element 0.0 OK
mermin_energy element 1.06581410364e-14 OK
end_coords element 2.54992081474e-13 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= geoopt/Vsi+O-nonscc =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.99840144433e-14 OK
band_energy element 0.0 OK
repulsive_energy element 9.02056207508e-16 OK
forces element 3.11778597731e-14 OK
electronic_forces element 2.50799814944e-14 OK
repulsive_forces element 2.36789754008e-14 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 0.0 OK
repulsive_stress element 1.5659795099e-17 OK
electronic_stress element 2.39608680119e-17 OK
stress element 3.42980581002e-17 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 1.80300219199e-13 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= geoopt/Vsi+O =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 9.94759830064e-14 OK
init_coords vector:-1 9.94759830064e-14 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 3.47011308577e-12 OK
band_energy element 1.30029320644e-12 OK
repulsive_energy element 2.41001663071e-13 OK
orbital_charges element 8.99946783761e-13 OK
forces element 2.53699838915e-13 OK
electronic_forces element 2.15702455897e-13 OK
repulsive_forces element 2.34097463636e-13 OK
scc_energy element 4.60048665829e-15 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 1.30029320644e-12 OK
atomic_charges element 6.5014660322e-13 OK
total_elec_energy element 1.20081722343e-12 OK
total_energy element 1.49924517245e-12 OK
entropy element 0.0 OK
mermin_energy element 1.49924517245e-12 OK
end_coords element 1.90589904969e-12 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= geoopt/Si_2_latconst =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 2.35600428056e-12 OK
band_energy element 2.19824158876e-13 OK
repulsive_energy element 1.30330208431e-13 OK
forces element 1.90945500158e-14 OK
electronic_forces element 1.20559105708e-14 OK
repulsive_forces element 7.03864008026e-15 OK
atomic_eigenvalues element 0.0 OK
fillings element 1.09440632119e-10 OK
band_energy_t0 element 2.19824158876e-13 OK
atomic_rep_energy element 6.51601168855e-14 OK
repulsive_stress element 4.6814901131e-15 OK
electronic_stress element 5.11079351583e-15 OK
stress element 4.29276300977e-16 OK
total_elec_energy element 2.19824158876e-13 OK
total_energy element 8.97060203897e-14 OK
atomic_elec_energy element 1.10134124043e-13 OK
atomic_egyTotal element 4.99600361081e-14 OK
entropy element 5.08793785544e-20 OK
mermin_energy element 8.97060203897e-14 OK
end_coords element 4.06963351907e-12 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= geoopt/Si_2_lattice =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 2.08166817117e-17 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.99403601964e-09 OK
band_energy element 1.07810205208e-10 OK
repulsive_energy element 1.07800860252e-10 OK
forces element 1.2972348754e-11 OK
electronic_forces element 4.34327126969e-12 OK
repulsive_forces element 8.62907748982e-12 OK
atomic_eigenvalues element 0.0 OK
fillings element 4.70945366111e-13 OK
band_energy_t0 element 1.07810205208e-10 OK
atomic_rep_energy element 5.39004301262e-11 OK
repulsive_stress element 3.87477730294e-12 OK
electronic_stress element 9.6074134027e-12 OK
stress element 1.34697913495e-11 OK
total_elec_energy element 1.07810205208e-10 OK
total_energy element 9.7699626167e-15 OK
atomic_elec_energy element 5.39099875851e-11 OK
atomic_egyTotal element 9.99200722163e-15 OK
entropy element 1.19550783938e-21 OK
mermin_energy element 9.7699626167e-15 OK
end_coords element 3.61424001838e-09 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= geoopt/GaAs_8_latconst =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 2.08166817117e-17 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 2.80053757962e-14 OK
band_energy element 6.96331881045e-13 OK
repulsive_energy element 0.0 OK
orbital_charges element 9.99200722163e-15 OK
forces element 1.10648180075e-14 OK
electronic_forces element 1.10648180075e-14 OK
repulsive_forces element 0.0 OK
scc_energy element 1.79023462721e-15 OK
atomic_eigenvalues element 0.0 OK
fillings element 2.7999824681e-13 OK
band_energy_t0 element 6.96331881045e-13 OK
atomic_charges element 9.94759830064e-14 OK
repulsive_stress element 0.0 OK
electronic_stress element 1.80500898823e-17 OK
stress element 1.80500898823e-17 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 5.34607074154e-21 OK
mermin_energy element 0.0 OK
end_coords element 6.03961325396e-14 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= geoopt/diamond_presure =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 2.08166817117e-17 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 2.99760216649e-15 OK
band_energy element 0.0 OK
repulsive_energy element 0.0 OK
forces element 3.93685808904e-15 OK
electronic_forces element 3.93685808904e-15 OK
repulsive_forces element 0.0 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 0.0 OK
repulsive_stress element 0.0 OK
electronic_stress element 2.33282637136e-17 OK
pv element 0.0 OK
stress element 2.33282637136e-17 OK
total_elec_energy element 9.94759830064e-14 OK
total_energy element 9.94759830064e-14 OK
entropy element 2.04630056591e-34 OK
mermin_energy element 9.94759830064e-14 OK
gibbs_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= geoopt/diamond_isotropic =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 2.08166817117e-17 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 5.59552404411e-14 OK
band_energy element 0.0 OK
repulsive_energy element 2.60347299275e-14 OK
forces element 2.18953740275e-14 OK
electronic_forces element 2.19647629666e-14 OK
repulsive_forces element 8.11850586757e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 0.0 OK
repulsive_stress element 3.99853761213e-16 OK
electronic_stress element 4.80084721977e-16 OK
stress element 1.20142058921e-16 OK
total_elec_energy element 0.0 OK
total_energy element 9.94759830064e-14 OK
entropy element 9.62964972194e-35 OK
mermin_energy element 9.94759830064e-14 OK
end_coords element 3.99680288865e-14 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= geoopt/Cchain_lattice =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.96540117514e-10 OK
band_energy element 2.71502820226e-11 OK
repulsive_energy element 2.71520028683e-11 OK
forces element 2.1901253261e-14 OK
electronic_forces element 1.93711426224e-12 OK
repulsive_forces element 1.91521300898e-12 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 2.71502820226e-11 OK
repulsive_stress element 1.15264074056e-15 OK
electronic_stress element 1.85430758747e-16 OK
stress element 9.67208287745e-16 OK
total_elec_energy element 2.71600519852e-11 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 4.76099160096e-11 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= geoopt/Si_6 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 9.97465998687e-18 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 8.39883718129e-14 OK
band_energy element 3.01980662698e-14 OK
repulsive_energy element 4.79651041108e-16 OK
forces element 8.28493220071e-14 OK
electronic_forces element 6.58664376094e-14 OK
repulsive_forces element 1.87782092033e-14 OK
atomic_eigenvalues element 0.0 OK
fillings element 5.28299626268e-11 OK
band_energy_t0 element 3.01980662698e-14 OK
atomic_rep_energy element 1.1798288041e-15 OK
repulsive_stress element 1.52100012273e-16 OK
electronic_stress element 1.48400172359e-16 OK
stress element 3.00432421996e-16 OK
total_elec_energy element 2.04281036531e-14 OK
total_energy element 1.95399252334e-14 OK
atomic_elec_energy element 2.02060590482e-14 OK
atomic_egyTotal element 1.99840144433e-14 OK
entropy element 4.30136190384e-20 OK
mermin_energy element 1.95399252334e-14 OK
end_coords element 4.90013815995e-12 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= md/Si_8 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 2.5249802249e-12 OK
band_energy element 0.0 OK
repulsive_energy element 4.85200421507e-13 OK
orbital_charges element 5.0000004137e-12 OK
forces element 3.25179987104e-12 OK
electronic_forces element 2.19531164081e-12 OK
repulsive_forces element 1.05649993962e-12 OK
scc_energy element 4.71260129444e-14 OK
atomic_eigenvalues element 0.0 OK
fillings element 1.89264331623e-30 OK
band_energy_t0 element 0.0 OK
atomic_charges element 6.5103478164e-12 OK
total_elec_energy element 4.99156271871e-13 OK
total_energy element 1.09956488359e-12 OK
entropy element 0.0 OK
mermin_energy element 1.09956488359e-12 OK
end_coords element 2.51598741841e-11 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
======= md/H3 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.88029036785e-11 OK
band_energy element 5.70010705303e-12 OK
repulsive_energy element 5.312300079e-13 OK
orbital_charges element 1.50909285068e-11 OK
forces element 2.5456997621e-12 OK
electronic_forces element 6.83118969377e-12 OK
repulsive_forces element 7.2054202882e-12 OK
scc_energy element 1.19898535544e-12 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 5.70010705303e-12 OK
atomic_charges element 1.50909285068e-11 OK
total_elec_energy element 4.14002165883e-13 OK
total_energy element 9.45910016981e-13 OK
entropy element 0.0 OK
mermin_energy element 9.45910016981e-13 OK
end_coords element 1.53337197106e-10 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= md/Si_8-thermostat =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.99840144433e-15 OK
band_energy element 0.0 OK
repulsive_energy element 1.99493199737e-16 OK
orbital_charges element 9.99200722163e-16 OK
forces element 1.30988969671e-14 OK
electronic_forces element 1.3000017729e-14 OK
repulsive_forces element 5.79397640976e-16 OK
scc_energy element 2.0057740191e-18 OK
atomic_eigenvalues element 0.0 OK
fillings element 2.93207310214e-54 OK
band_energy_t0 element 0.0 OK
atomic_charges element 1.02140518266e-14 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 1.02140518266e-14 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= md/Si_8-thermostat2 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.10328413072e-15 OK
band_energy element 0.0 OK
repulsive_energy element 9.71445146547e-17 OK
orbital_charges element 9.99200722163e-15 OK
forces element 8.50014503229e-15 OK
electronic_forces element 8.43075609325e-15 OK
repulsive_forces element 6.00214322688e-16 OK
scc_energy element 1.49619899803e-17 OK
atomic_eigenvalues element 0.0 OK
fillings element 7.00835284955e-40 OK
band_energy_t0 element 0.0 OK
atomic_charges element 1.06581410364e-14 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 1.06581410364e-14 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= md/Si_8-tempprofile =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.20042864538e-15 OK
band_energy element 9.94759830064e-14 OK
repulsive_energy element 1.00613961607e-16 OK
orbital_charges element 2.69784194984e-14 OK
forces element 1.19990822833e-14 OK
electronic_forces element 1.20620202194e-14 OK
repulsive_forces element 2.69749500514e-16 OK
scc_energy element 2.50044126029e-17 OK
atomic_eigenvalues element 0.0 OK
fillings element 2.28804519365e-191 OK
band_energy_t0 element 9.94759830064e-14 OK
atomic_charges element 4.97379915032e-14 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 1.06581410364e-14 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= md/Si_8_restart =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.99840144433e-15 OK
band_energy element 0.0 OK
repulsive_energy element 1.00613961607e-16 OK
forces element 8.35009145161e-15 OK
electronic_forces element 8.00986880989e-15 OK
repulsive_forces element 5.9934696095e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 1.02140518266e-14 OK
band_energy_t0 element 0.0 OK
total_elec_energy element 1.01252339846e-13 OK
total_energy element 0.0 OK
entropy element 3.07504723589e-18 OK
mermin_energy element 0.0 OK
end_coords element 1.02140518266e-14 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= md/Si_8_NHC =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 4.20150025882e-15 OK
band_energy element 0.0 OK
repulsive_energy element 9.88792381307e-17 OK
orbital_charges element 2.02060590482e-14 OK
forces element 1.56099091986e-14 OK
electronic_forces element 1.48102016762e-14 OK
repulsive_forces element 1.27025126528e-15 OK
atomic_eigenvalues element 0.0 OK
cell_volume element 0.0 OK
fillings element 8.25464621796e-16 OK
band_energy_t0 element 0.0 OK
atomic_charges element 3.99680288865e-14 OK
repulsive_stress element 5.55801844165e-18 OK
electronic_stress element 4.13301256283e-17 OK
kinetic_stress element 1.37981667108e-18 OK
stress element 4.10031709107e-17 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 6.0149801806e-14 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= md/Si_8_NHC_restart =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 9.99200722163e-16 OK
band_energy element 0.0 OK
repulsive_energy element 0.0 OK
orbital_charges element 2.99760216649e-14 OK
forces element 6.2298256831e-15 OK
electronic_forces element 6.23004252354e-15 OK
repulsive_forces element 3.98986399475e-17 OK
atomic_eigenvalues element 0.0 OK
cell_volume element 0.0 OK
fillings element 7.7937418031e-16 OK
band_energy_t0 element 0.0 OK
atomic_charges element 3.99680288865e-14 OK
repulsive_stress element 1.3891340335e-19 OK
electronic_stress element 2.45978367883e-17 OK
kinetic_stress element 8.00446135155e-20 OK
stress element 2.45978367883e-17 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 1.06581410364e-14 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= md/SiH-surface =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 9.99200722163e-16 OK
band_energy element 0.0 OK
repulsive_energy element 0.0 OK
orbital_charges element 9.99200722163e-15 OK
forces element 2.98759955441e-16 OK
electronic_forces element 2.98759955441e-16 OK
repulsive_forces element 0.0 OK
atomic_eigenvalues element 0.0 OK
cell_volume element 0.0 OK
fillings element 1.10009118423e-30 OK
band_energy_t0 element 0.0 OK
atomic_charges element 2.04281036531e-14 OK
repulsive_stress element 0.0 OK
electronic_stress element 2.74498231914e-19 OK
kinetic_stress element 9.52912065661e-22 OK
stress element 2.74015158437e-19 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 9.97465998687e-18 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= md/DNA =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 7.48956452412e-13 OK
band_energy element 9.94759830064e-14 OK
repulsive_energy element 2.975397706e-14 OK
orbital_charges element 6.60138610442e-13 OK
forces element 5.38799907468e-13 OK
electronic_forces element 4.60305404903e-13 OK
repulsive_forces element 6.17311757267e-13 OK
scc_energy element 2.21905827047e-14 OK
atomic_eigenvalues element 0.0 OK
fillings element 5.28813236642e-16 OK
band_energy_t0 element 9.94759830064e-14 OK
atomic_charges element 4.50306458788e-13 OK
dipole element 2.06301642436e-12 OK
dispersion_energy element 2.70616862252e-16 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 1.24582141623e-16 OK
mermin_energy element 0.0 OK
end_coords element 6.00053340349e-12 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= md/DNA_Berendsen2 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 8.47988346209e-13 OK
band_energy element 1.30029320644e-12 OK
repulsive_energy element 7.79820652497e-13 OK
orbital_charges element 1.11000098002e-12 OK
forces element 5.74200409442e-13 OK
electronic_forces element 1.14221132552e-12 OK
repulsive_forces element 1.16610193723e-12 OK
scc_energy element 1.58068003131e-14 OK
atomic_eigenvalues element 0.0 OK
fillings element 2.12602153573e-15 OK
band_energy_t0 element 1.30029320644e-12 OK
atomic_charges element 4.40536496171e-13 OK
dipole element 2.18000617558e-12 OK
dispersion_energy element 5.30825383649e-16 OK
total_elec_energy element 7.95807864051e-13 OK
total_energy element 0.0 OK
entropy element 1.20975912812e-16 OK
mermin_energy element 0.0 OK
end_coords element 5.81196202276e-12 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= md/ice_Ic =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 2.99760216649e-14 OK
band_energy element 0.0 OK
repulsive_energy element 0.0 OK
orbital_charges element 5.99520433298e-14 OK
forces element 1.8280082309e-14 OK
electronic_forces element 1.84301358896e-14 OK
repulsive_forces element 1.99840144433e-15 OK
scc_energy element 9.99200722163e-16 OK
atomic_eigenvalues element 0.0 OK
cell_volume element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 0.0 OK
atomic_charges element 7.9936057773e-14 OK
repulsive_stress element 1.5801399631e-18 OK
electronic_stress element 7.5705951941e-18 OK
pv element 0.0 OK
kinetic_stress element 3.9810548521e-20 OK
stress element 6.26994963381e-18 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
gibbs_energy element 0.0 OK
end_coords element 9.97465998687e-18 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= md/H2O-extfield =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 9.99200722163e-16 OK
band_energy element 0.0 OK
repulsive_energy element 1.00613961607e-16 OK
orbital_charges element 9.99200722163e-16 OK
forces element 9.96988949731e-15 OK
electronic_forces element 9.99200722163e-15 OK
repulsive_forces element 5.03069808033e-16 OK
scc_energy element 1.30104260698e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 0.0 OK
atomic_charges element 9.99200722163e-16 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 9.99200722163e-15 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= md/ptcda-xlbomdfast =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 6.09001737928e-12 OK
band_energy element 1.17950094136e-11 OK
repulsive_energy element 2.14006590227e-12 OK
orbital_charges element 3.60000917965e-12 OK
forces element 4.69449826235e-12 OK
electronic_forces element 4.72899497339e-12 OK
repulsive_forces element 3.94698163042e-12 OK
scc_energy element 2.44498865598e-13 OK
atomic_eigenvalues element 0.0 OK
fillings element 9.99200722163e-15 OK
band_energy_t0 element 1.18092202683e-11 OK
atomic_charges element 2.37054820218e-12 OK
dipole element 7.29599713978e-12 OK
total_elec_energy element 2.00373051484e-12 OK
total_energy element 1.98951966013e-13 OK
entropy element 4.40020000253e-18 OK
mermin_energy element 1.98951966013e-13 OK
end_coords element 1.53199675168e-11 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= md/ptcda-xlbomd =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 2.59500754218e-12 OK
band_energy element 2.10320649785e-12 OK
repulsive_energy element 1.1990408666e-13 OK
orbital_charges element 2.87991852588e-12 OK
forces element 3.32471029874e-12 OK
electronic_forces element 7.69498353925e-12 OK
repulsive_forces element 5.84998716135e-12 OK
scc_energy element 7.03881397612e-14 OK
atomic_eigenvalues element 0.0 OK
fillings element 2.67927005731e-19 OK
band_energy_t0 element 2.18847162614e-12 OK
atomic_charges element 1.70974345792e-12 OK
dipole element 1.88300208759e-11 OK
total_elec_energy element 6.96331881045e-13 OK
total_energy element 5.96855898038e-13 OK
entropy element 7.29359719653e-21 OK
mermin_energy element 6.96331881045e-13 OK
end_coords element 2.99493763123e-11 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= md/SiC64-xlbomdfast =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 4.85000928307e-13 OK
band_energy element 2.10320649785e-12 OK
repulsive_energy element 1.7402745911e-13 OK
orbital_charges element 7.60058682658e-13 OK
forces element 1.65830196797e-12 OK
electronic_forces element 1.47525047733e-12 OK
repulsive_forces element 9.87489983447e-13 OK
scc_energy element 2.99760216649e-15 OK
atomic_eigenvalues element 0.0 OK
cell_volume element 0.0 OK
fillings element 9.15507326725e-21 OK
band_energy_t0 element 2.10320649785e-12 OK
atomic_charges element 9.49906819869e-13 OK
repulsive_stress element 1.23833601674e-15 OK
electronic_stress element 3.10284002801e-15 OK
kinetic_stress element 9.72004188292e-17 OK
stress element 2.92580087762e-15 OK
total_elec_energy element 0.0 OK
total_energy element 9.94759830064e-14 OK
entropy element 0.0 OK
mermin_energy element 9.94759830064e-14 OK
end_coords element 3.81028542051e-12 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= md/SiC64-xlbomdfast-T0 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 5.95024030048e-13 OK
band_energy element 9.94759830064e-14 OK
repulsive_energy element 2.06001882219e-13 OK
orbital_charges element 5.59996493621e-13 OK
forces element 2.04700145723e-12 OK
electronic_forces element 1.4766998388e-12 OK
repulsive_forces element 9.71280347817e-13 OK
scc_energy element 5.99520433298e-15 OK
atomic_eigenvalues element 0.0 OK
cell_volume element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 9.94759830064e-14 OK
atomic_charges element 7.1009864655e-13 OK
repulsive_stress element 1.00308013306e-15 OK
electronic_stress element 2.50258997112e-15 OK
kinetic_stress element 1.39401294327e-16 OK
stress element 1.59720259479e-15 OK
total_elec_energy element 9.94759830064e-14 OK
total_energy element 3.12638803734e-13 OK
entropy element 0.0 OK
mermin_energy element 3.12638803734e-13 OK
end_coords element 4.20996570938e-12 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= md/ptcda-xlbomd-ldep =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.28399513244e-11 OK
band_energy element 7.70228325564e-12 OK
repulsive_energy element 4.32986979604e-12 OK
orbital_charges element 5.05995245703e-12 OK
forces element 4.36009561788e-12 OK
electronic_forces element 5.06800157396e-12 OK
repulsive_forces element 5.05900876746e-12 OK
scc_energy element 3.09807735022e-13 OK
atomic_eigenvalues element 0.0 OK
fillings element 1.99840144433e-14 OK
band_energy_t0 element 7.60280727263e-12 OK
atomic_charges element 2.07034389632e-12 OK
dipole element 4.4140247013e-12 OK
total_elec_energy element 3.99325017497e-12 OK
total_energy element 3.97903932026e-13 OK
entropy element 2.14411997655e-18 OK
mermin_energy element 4.97379915032e-13 OK
end_coords element 2.33701946684e-11 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= md/ptcda-xlbomdfast-ldep =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.24400489909e-11 OK
band_energy element 1.5916157281e-12 OK
repulsive_energy element 1.91002769157e-12 OK
orbital_charges element 2.89990254032e-12 OK
forces element 5.09790126779e-12 OK
electronic_forces element 4.4849991776e-12 OK
repulsive_forces element 6.12601636085e-12 OK
scc_energy element 1.91929805382e-14 OK
atomic_eigenvalues element 0.0 OK
fillings element 9.99200722163e-15 OK
band_energy_t0 element 1.60582658282e-12 OK
atomic_charges element 2.6103563755e-12 OK
dipole element 2.35889918709e-11 OK
total_elec_energy element 1.70530256582e-12 OK
total_energy element 2.13162820728e-13 OK
entropy element 6.98025955198e-18 OK
mermin_energy element 1.98951966013e-13 OK
end_coords element 2.60200749835e-11 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= dispersion/2H2O =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 3.99680288865e-15 OK
band_energy element 2.04281036531e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.99840144433e-15 OK
forces element 5.00006936896e-16 OK
electronic_forces element 9.99200722163e-16 OK
repulsive_forces element 0.0 OK
scc_energy element 3.05311331772e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 2.04281036531e-14 OK
atomic_charges element 1.06581410364e-14 OK
dipole element 1.89848137211e-14 OK
dispersion_energy element 0.0 OK
total_elec_energy element 1.06581410364e-14 OK
total_energy element 1.06581410364e-14 OK
entropy element 0.0 OK
mermin_energy element 1.06581410364e-14 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= dispersion/DNA =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 8.42992342598e-13 OK
band_energy element 2.10320649785e-12 OK
repulsive_energy element 1.00364161426e-13 OK
orbital_charges element 4.79838391243e-13 OK
forces element 1.2854901605e-12 OK
electronic_forces element 2.65367046913e-13 OK
repulsive_forces element 1.2661954818e-12 OK
scc_energy element 9.99200722163e-15 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 2.10320649785e-12 OK
atomic_charges element 7.80708830916e-13 OK
dipole element 3.412020666e-12 OK
dispersion_energy element 1.09981468377e-15 OK
total_elec_energy element 9.94759830064e-14 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 1.66130997847e-12 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= dispersion/DNA-damped =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 3.49720252757e-14 OK
band_energy element 9.94759830064e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.14019904629e-13 OK
forces element 3.37802702477e-14 OK
electronic_forces element 3.3001379407e-14 OK
repulsive_forces element 1.94289029309e-16 OK
scc_energy element 6.99995617026e-14 OK
atomic_eigenvalues element 0.0 OK
cell_volume element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 9.94759830064e-14 OK
atomic_charges element 1.80300219199e-13 OK
dispersion_energy element 1.90125692967e-15 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= dispersion/2H2O_uff =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 3.99680288865e-15 OK
band_energy element 2.04281036531e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.99840144433e-15 OK
forces element 5.0003404195e-16 OK
electronic_forces element 9.99200722163e-16 OK
repulsive_forces element 0.0 OK
scc_energy element 3.05311331772e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 2.04281036531e-14 OK
atomic_charges element 1.06581410364e-14 OK
dipole element 1.89848137211e-14 OK
dispersion_energy element 0.0 OK
total_elec_energy element 1.06581410364e-14 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= dispersion/DNA_dftd3_bj =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.79856129989e-14 OK
band_energy element 9.94759830064e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 8.99280649946e-14 OK
forces element 3.15008436003e-14 OK
electronic_forces element 3.19744231092e-14 OK
repulsive_forces element 1.11022302463e-16 OK
scc_energy element 4.39925873508e-14 OK
atomic_eigenvalues element 0.0 OK
cell_volume element 0.0 OK
fillings element 1.19620079358e-18 OK
band_energy_t0 element 9.94759830064e-14 OK
atomic_charges element 1.50102152929e-13 OK
repulsive_stress element 9.9949887776e-20 OK
electronic_stress element 2.01661604082e-17 OK
stress element 2.00035300824e-17 OK
dispersion_energy element 0.0 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= dispersion/DNA_dftd3_zero =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.79856129989e-14 OK
band_energy element 9.94759830064e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 8.99280649946e-14 OK
forces element 3.15008436003e-14 OK
electronic_forces element 3.19744231092e-14 OK
repulsive_forces element 1.11022302463e-16 OK
scc_energy element 4.39925873508e-14 OK
atomic_eigenvalues element 0.0 OK
cell_volume element 0.0 OK
fillings element 1.19620079358e-18 OK
band_energy_t0 element 9.94759830064e-14 OK
atomic_charges element 1.50102152929e-13 OK
repulsive_stress element 9.9949887776e-20 OK
electronic_stress element 2.01661604082e-17 OK
stress element 2.00035300824e-17 OK
dispersion_energy element 9.99200722163e-16 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= derivatives/C6H6_scc =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 4.99600361081e-15 OK
band_energy element 9.94759830064e-14 OK
repulsive_energy element 0.0 OK
orbital_charges element 9.99200722163e-15 OK
forces element 4.45477001866e-15 OK
electronic_forces element 4.49640324973e-15 OK
repulsive_forces element 9.71445146547e-17 OK
scc_energy element 2.29850860567e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 2.49982870063e-49 OK
band_energy_t0 element 9.94759830064e-14 OK
atomic_charges element 1.06581410364e-14 OK
hessian_numerical element 5.05845400289e-11 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= derivatives/Si_2_Delta =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 9.99200722163e-16 OK
band_energy element 0.0 OK
repulsive_energy element 0.0 OK
orbital_charges element 0.0 OK
forces element 2.9002408114e-17 OK
electronic_forces element 2.9002408114e-17 OK
repulsive_forces element 0.0 OK
atomic_eigenvalues element 0.0 OK
cell_volume element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 0.0 OK
atomic_rep_energy element 0.0 OK
atomic_charges element 0.0 OK
repulsive_stress element 0.0 OK
electronic_stress element 7.80117344421e-19 OK
stress element 7.80117344421e-19 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
atomic_elec_energy element 0.0 OK
atomic_egyTotal element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= derivatives/Si_2_Richardson =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 9.99200722163e-16 OK
band_energy element 0.0 OK
repulsive_energy element 0.0 OK
orbital_charges element 0.0 OK
forces element 5.59990422089e-17 OK
electronic_forces element 5.59990422089e-17 OK
repulsive_forces element 0.0 OK
atomic_eigenvalues element 0.0 OK
cell_volume element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 0.0 OK
atomic_rep_energy element 0.0 OK
atomic_charges element 0.0 OK
repulsive_stress element 0.0 OK
electronic_stress element 5.20078229614e-19 OK
stress element 5.20078229614e-19 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
atomic_elec_energy element 0.0 OK
atomic_egyTotal element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= dftb+u/Fe4 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 8.92008689135e-13 OK
band_energy element 7.9980466694e-13 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.03710373622e-11 OK
forces element 1.28518029552e-12 OK
electronic_forces element 1.28520805109e-12 OK
repulsive_forces element 1.11022302463e-16 OK
scc_energy element 3.33099433453e-14 OK
atomic_eigenvalues element 0.0 OK
fillings element 3.49490436591e-11 OK
band_energy_t0 element 7.90034704323e-13 OK
atomic_rep_energy element 0.0 OK
atomic_charges element 1.54987134238e-12 OK
atomic_scc_energy element 1.19170081789e-14 OK
spin_energy element 1.16018306073e-14 OK
atomic_spin_energy element 3.13802803187e-14 OK
dftb+u_energy element 1.39888101103e-13 OK
atomic_+u_energy element 4.39648317752e-14 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
atomic_elec_energy element 4.99600361081e-14 OK
atomic_egyTotal element 4.99600361081e-14 OK
entropy element 9.97465998687e-18 OK
mermin_energy element 9.7699626167e-15 OK
end_coords element 0.0 OK
n_spins element 0 OK
dftb+u_functional element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= dftb+u/GaAs_2 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 2.08166817117e-17 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 4.40203429264e-14 OK
band_energy element 3.30402372128e-13 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.1990408666e-14 OK
forces element 2.67303269363e-16 OK
electronic_forces element 2.67303269363e-16 OK
repulsive_forces element 0.0 OK
scc_energy element 3.99853761213e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 5.24025267623e-13 OK
band_energy_t0 element 3.30402372128e-13 OK
atomic_charges element 9.7699626167e-15 OK
repulsive_stress element 0.0 OK
electronic_stress element 1.05004980405e-16 OK
stress element 1.04950770297e-16 OK
spin_energy element 0.0 OK
dftb+u_energy element 9.99200722163e-16 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 5.14561335253e-21 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
dftb+u_functional element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= dftb+u/CH3 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.99840144433e-15 OK
band_energy element 0.0 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.99840144433e-15 OK
forces element 4.28373995821e-15 OK
electronic_forces element 4.26989986337e-15 OK
repulsive_forces element 1.11022302463e-16 OK
scc_energy element 9.97465998687e-18 OK
atomic_eigenvalues element 0.0 OK
fillings element 1.87320638524e-139 OK
band_energy_t0 element 0.0 OK
atomic_rep_energy element 0.0 OK
atomic_charges element 9.99200722163e-15 OK
atomic_scc_energy element 9.02056207508e-17 OK
spin_energy element 2.01227923213e-16 OK
atomic_spin_energy element 2.01227923213e-16 OK
dftb+u_energy element 0.0 OK
atomic_+u_energy element 0.0 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
atomic_elec_energy element 9.99200722163e-16 OK
atomic_egyTotal element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
dftb+u_functional element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= spinorbit/GaAs_2 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 1.04083408559e-17 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 9.60342916301e-14 OK
band_energy element 1.66977542904e-12 OK
repulsive_energy element 0.0 OK
orbital_charges element 7.9936057773e-14 OK
scc_energy element 5.47001680062e-15 OK
atomic_eigenvalues element 0.0 OK
fillings element 1.24269483592e-11 OK
band_energy_t0 element 1.659117288e-12 OK
atomic_charges element 3.00204305859e-13 OK
ls_energy element 1.22991894447e-15 OK
total_elec_energy element 6.03961325396e-14 OK
total_energy element 6.03961325396e-14 OK
entropy element 1.3922454746e-15 OK
mermin_energy element 6.03961325396e-14 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= spinorbit/Fe2 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 3.42975647882e-13 OK
band_energy element 2.22000196004e-12 OK
repulsive_energy element 4.21704338116e-13 OK
orbital_charges element 2.20046203481e-13 OK
forces element 9.99839100084e-13 OK
electronic_forces element 3.93018950717e-13 OK
repulsive_forces element 1.392996829e-12 OK
scc_energy element 1.4469762194e-14 OK
atomic_eigenvalues element 0.0 OK
fillings element 1.39590384103e-16 OK
band_energy_t0 element 2.22000196004e-12 OK
atomic_rep_energy element 2.10800127354e-13 OK
atomic_charges element 6.92779167366e-14 OK
atomic_scc_energy element 8.86010015355e-15 OK
spin_energy element 4.20219414821e-14 OK
atomic_spin_energy element 2.33008057293e-14 OK
ls_energy element 5.50341022754e-16 OK
atomic_ls element 0.0 OK
total_elec_energy element 4.20108392518e-13 OK
total_energy element 0.0 OK
atomic_elec_energy element 2.20046203481e-13 OK
atomic_egyTotal element 1.02140518266e-14 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 3.35997896173e-12 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= spinorbit/Si_2 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.99840144433e-15 OK
band_energy element 0.0 OK
repulsive_energy element 0.0 OK
orbital_charges element 9.99200722163e-16 OK
forces element 9.60061023736e-17 OK
electronic_forces element 9.60061023736e-17 OK
repulsive_forces element 0.0 OK
atomic_eigenvalues element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 0.0 OK
atomic_rep_energy element 0.0 OK
atomic_charges element 4.144934648e-16 OK
repulsive_stress element 0.0 OK
electronic_stress element 2.39879730662e-18 OK
stress element 2.50721752387e-18 OK
ls_energy element 9.9949887776e-20 OK
atomic_ls element 0.0 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
atomic_elec_energy element 0.0 OK
atomic_egyTotal element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
dispersion element 0 OK
======= spinorbit/Si2_dual =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 6.99310401253e-18 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.99840144433e-15 OK
band_energy element 4.20108392518e-13 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.38999922683e-12 OK
forces element 2.13370976699e-13 OK
electronic_forces element 2.13370976699e-13 OK
repulsive_forces element 0.0 OK
atomic_eigenvalues element 0.0 OK
fillings element 5.51689534196e-09 OK
band_energy_t0 element 4.40092406961e-13 OK
atomic_rep_energy element 0.0 OK
atomic_charges element 1.59960933388e-12 OK
repulsive_stress element 0.0 OK
electronic_stress element 8.09554136902e-10 OK
stress element 8.09554137011e-10 OK
ls_energy element 1.59919820442e-18 OK
atomic_ls element 0.0 OK
total_elec_energy element 4.09894340692e-13 OK
total_energy element 4.20108392518e-13 OK
atomic_elec_energy element 2.10054196259e-13 OK
atomic_egyTotal element 2.10054196259e-13 OK
entropy element 4.37708120698e-14 OK
mermin_energy element 4.60076421405e-13 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
ls_dual element 0 OK
dispersion element 0 OK
======= spinorbit/Fe2_dual =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 5.80091530367e-14 OK
band_energy element 7.79820652497e-13 OK
repulsive_energy element 0.0 OK
orbital_charges element 2.10009787338e-12 OK
forces element 5.24524579e-07 OK
electronic_forces element 5.24524579e-07 OK
repulsive_forces element 0.0 OK
scc_energy element 1.59941504485e-15 OK
atomic_eigenvalues element 0.0 OK
fillings element 1.29896093881e-14 OK
band_energy_t0 element 7.80264741707e-13 OK
atomic_rep_energy element 0.0 OK
atomic_charges element 4.59987603563e-12 OK
atomic_scc_energy element 2.45040099323e-13 OK
spin_energy element 0.0 OK
atomic_spin_energy element 2.11206052647e-13 OK
ls_energy element 3.49655200627e-17 OK
atomic_ls element 0.0 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
atomic_elec_energy element 6.70130617664e-13 OK
atomic_egyTotal element 6.70130617664e-13 OK
entropy element 2.60394868645e-17 OK
mermin_energy element 9.7699626167e-15 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
ls_dual element 0 OK
dispersion element 0 OK
======= spinorbit/EuN =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 3.61799479265e-12 OK
band_energy element 3.07300851432e-11 OK
repulsive_energy element 0.0 OK
orbital_charges element 7.7005068988e-13 OK
scc_energy element 6.9898947741e-14 OK
atomic_eigenvalues element 0.0 OK
cell_volume element 0.0 OK
fillings element 1.06914477271e-13 OK
band_energy_t0 element 3.07203151806e-11 OK
atomic_rep_energy element 0.0 OK
atomic_charges element 7.72435496642e-11 OK
atomic_scc_energy element 2.54699039637e-13 OK
spin_energy element 6.23001650268e-13 OK
atomic_spin_energy element 5.98021632214e-13 OK
dftb+u_energy element 1.41199552051e-13 OK
atomic_+u_energy element 1.41199552051e-13 OK
ls_energy element 5.16290135644e-13 OK
atomic_ls element 1.41199552051e-13 OK
total_elec_energy element 1.02140518266e-14 OK
total_energy element 0.0 OK
atomic_elec_energy element 7.01660951563e-14 OK
atomic_egyTotal element 7.01660951563e-14 OK
entropy element 2.49980598558e-16 OK
mermin_energy element 1.02140518266e-14 OK
end_coords element 0.0 OK
n_spins element 0 OK
dftb+u_functional element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
ls_dual element 0 OK
dispersion element 0 OK
======= sockets/diamond =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 9.99200722163e-16 OK
band_energy element 0.0 OK
repulsive_energy element 0.0 OK
orbital_charges element 3.90798504668e-14 OK
forces element 1.07099375001e-09 OK
electronic_forces element 1.07099374981e-09 OK
repulsive_forces element 0.0 OK
atomic_eigenvalues element 0.0 OK
cell_volume element 0.0 OK
fillings element 3.37449617898e-58 OK
band_energy_t0 element 0.0 OK
atomic_charges element 4.08562073062e-14 OK
repulsive_stress element 0.0 OK
electronic_stress element 1.4586716838e-07 OK
stress element 1.4586716839e-07 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= sockets/H2O =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 1.01252339846e-13 OK
init_coords vector:-1 1.01252339846e-13 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.99840144433e-15 OK
band_energy element 0.0 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.99840144433e-14 OK
forces element 8.09408089327e-13 OK
electronic_forces element 8.08020317322e-13 OK
repulsive_forces element 1.99840144433e-15 OK
scc_energy element 1.99840144433e-15 OK
atomic_eigenvalues element 0.0 OK
cell_volume element 0.0 OK
fillings element 0.0 OK
band_energy_t0 element 0.0 OK
atomic_charges element 2.04281036531e-14 OK
repulsive_stress element 1.86347992858e-18 OK
electronic_stress element 7.46039514887e-16 OK
stress element 7.46469807624e-16 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
======= spinorbit/As4S4 =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 3.0253577421e-15 OK
band_energy element 1.03028696685e-13 OK
repulsive_energy element 0.0 OK
orbital_charges element 1.02140518266e-14 OK
forces element 9.1367970676e-07 OK
electronic_forces element 9.13679706799e-07 OK
repulsive_forces element 0.0 OK
scc_energy element 3.98986399475e-16 OK
atomic_eigenvalues element 0.0 OK
fillings element 1.44002215931e-84 OK
band_energy_t0 element 1.03028696685e-13 OK
atomic_rep_energy element 0.0 OK
atomic_charges element 1.06581410364e-14 OK
dipole element 2.81996648255e-14 OK
atomic_scc_energy element 3.69496100383e-16 OK
extfield_energy element 1.66018457662e-18 OK
atomic_extfield_ener element 7.02020906684e-18 OK
ls_energy element 0.0 OK
atomic_ls element 0.0 OK
total_elec_energy element 0.0 OK
total_energy element 0.0 OK
atomic_elec_energy element 0.0 OK
atomic_egyTotal element 1.02140518266e-14 OK
entropy element 0.0 OK
mermin_energy element 0.0 OK
end_coords element 0.0 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
ls_dual element 0 OK
dispersion element 0 OK
======= analysis/C2H4_localise =======
species element 0 OK
angular_momenta element 0 OK
init_coords element 0.0 OK
init_coords vector:-1 0.0 OK
k_points element 0.0 OK
k_points vector:-1 0.0 OK
k_weights element 0.0 OK
hubbard_us element 0.0 OK
electronic_temp element 0.0 OK
electron_distrib_fn element 0 OK
n_up_electrons element 0.0 OK
n_down_electrons element 0.0 OK
eigenvalues element 1.99840144433e-15 OK
band_energy element 0.0 OK
repulsive_energy element 0.0 OK
atomic_eigenvalues element 0.0 OK
fillings element 4.33618223001e-158 OK
band_energy_t0 element 0.0 OK
total_elec_energy element 0.0 OK
total_energy element 9.7699626167e-15 OK
entropy element 0.0 OK
mermin_energy element 9.7699626167e-15 OK
end_coords element 0.0 OK
pm_localisation element 1.87220017267e-10 OK
n_spins element 0 OK
n_neighbors element 0 OK
i_neighbors element 0 OK
scc element 0 OK
dftb+u element 0 OK
ls element 0 OK
dispersion element 0 OK
-------------- next part --------------
======= non-scc/Si_2 =======
0.16user 0.02system 0:00.72elapsed 26%CPU (0avgtext+0avgdata 11312maxresident)k
51720inputs+136outputs (31major+1626minor)pagefaults 0swaps
======= non-scc/GaAs_2 =======
0.26user 0.01system 0:00.10elapsed 263%CPU (0avgtext+0avgdata 11048maxresident)k
320inputs+232outputs (0major+2109minor)pagefaults 0swaps
======= non-scc/CH4 =======
0.36user 0.02system 0:00.12elapsed 311%CPU (0avgtext+0avgdata 8116maxresident)k
1384inputs+176outputs (1major+1893minor)pagefaults 0swaps
======= non-scc/HBDI-neutral =======
0.34user 0.02system 0:00.19elapsed 187%CPU (0avgtext+0avgdata 40152maxresident)k
0inputs+256outputs (0major+3436minor)pagefaults 0swaps
======= non-scc/HBDI-cationic =======
0.32user 0.02system 0:00.20elapsed 177%CPU (0avgtext+0avgdata 38456maxresident)k
0inputs+264outputs (0major+3593minor)pagefaults 0swaps
======= non-scc/decapentaene =======
0.27user 0.02system 0:00.11elapsed 275%CPU (0avgtext+0avgdata 47724maxresident)k
0inputs+216outputs (0major+2186minor)pagefaults 0swaps
======= non-scc/10-0Ctube =======
1.19user 0.05system 0:00.23elapsed 535%CPU (0avgtext+0avgdata 36284maxresident)k
0inputs+424outputs (0major+2604minor)pagefaults 0swaps
======= non-scc/10-10Ctube =======
0.58user 0.03system 0:00.14elapsed 417%CPU (0avgtext+0avgdata 30628maxresident)k
0inputs+344outputs (0major+2700minor)pagefaults 0swaps
======= non-scc/Si41C23N35 =======
5.58user 0.16system 0:01.25elapsed 459%CPU (0avgtext+0avgdata 66588maxresident)k
0inputs+2008outputs (0major+7085minor)pagefaults 0swaps
======= non-scc/Si_384 =======
13.62user 0.31system 0:05.15elapsed 270%CPU (0avgtext+0avgdata 92296maxresident)k
0inputs+3208outputs (0major+7112minor)pagefaults 0swaps
======= non-scc/Si_216 =======
36.68user 0.67system 0:05.71elapsed 653%CPU (0avgtext+0avgdata 95628maxresident)k
0inputs+2520outputs (0major+9574minor)pagefaults 0swaps
======= non-scc/10-0Ctube_Efield =======
0.99user 0.05system 0:00.21elapsed 488%CPU (0avgtext+0avgdata 34376maxresident)k
0inputs+432outputs (0major+2633minor)pagefaults 0swaps
======= non-scc/Si_2_independentk =======
0.30user 0.01system 0:00.10elapsed 308%CPU (0avgtext+0avgdata 9268maxresident)k
0inputs+136outputs (0major+1650minor)pagefaults 0swaps
======= scc/GaAs_2 =======
0.47user 0.03system 0:00.15elapsed 322%CPU (0avgtext+0avgdata 34244maxresident)k
0inputs+648outputs (0major+3370minor)pagefaults 0swaps
======= scc/SiC_64 =======
6.49user 0.23system 0:01.23elapsed 545%CPU (0avgtext+0avgdata 46916maxresident)k
0inputs+11600outputs (0major+4768minor)pagefaults 0swaps
======= scc/C60 =======
0.89user 0.05system 0:00.21elapsed 448%CPU (0avgtext+0avgdata 58780maxresident)k
0inputs+632outputs (0major+3678minor)pagefaults 0swaps
======= scc/H3 =======
0.61user 0.03system 0:00.13elapsed 477%CPU (0avgtext+0avgdata 7264maxresident)k
1480inputs+296outputs (1major+1666minor)pagefaults 0swaps
======= scc/H2O-extchrg =======
0.76user 0.04system 0:00.18elapsed 439%CPU (0avgtext+0avgdata 18328maxresident)k
0inputs+456outputs (0major+2403minor)pagefaults 0swaps
======= scc/H2O-extchrg-periodic =======
0.82user 0.03system 0:00.19elapsed 433%CPU (0avgtext+0avgdata 18412maxresident)k
0inputs+456outputs (0major+2419minor)pagefaults 0swaps
======= scc/H2O-extchrg-blur =======
1.05user 0.04system 0:00.22elapsed 477%CPU (0avgtext+0avgdata 16248maxresident)k
0inputs+512outputs (0major+2378minor)pagefaults 0swaps
======= scc/2H2O-3rdorder =======
1.15user 0.06system 0:00.24elapsed 496%CPU (0avgtext+0avgdata 15228maxresident)k
0inputs+616outputs (0major+2167minor)pagefaults 0swaps
======= scc/H2O+CH3COOH-3rdorder =======
1.37user 0.05system 0:00.30elapsed 464%CPU (0avgtext+0avgdata 41712maxresident)k
0inputs+776outputs (0major+2665minor)pagefaults 0swaps
======= scc/H2O-extchrg-direct =======
0.84user 0.04system 0:00.20elapsed 439%CPU (0avgtext+0avgdata 20380maxresident)k
0inputs+512outputs (0major+2393minor)pagefaults 0swaps
======= scc/H2O-extfield =======
0.33user 0.01system 0:00.11elapsed 290%CPU (0avgtext+0avgdata 18256maxresident)k
0inputs+216outputs (0major+2391minor)pagefaults 0swaps
======= scc/10-0Ctube-extfield =======
3.85user 0.13system 0:00.67elapsed 592%CPU (0avgtext+0avgdata 19652maxresident)k
0inputs+2448outputs (0major+4097minor)pagefaults 0swaps
======= scc/C2H6_3rdfull =======
1.05user 0.04system 0:00.23elapsed 476%CPU (0avgtext+0avgdata 19420maxresident)k
0inputs+680outputs (0major+2209minor)pagefaults 0swaps
======= scc/C2H6_3rdfull-damp =======
1.42user 0.07system 0:00.29elapsed 516%CPU (0avgtext+0avgdata 23448maxresident)k
0inputs+776outputs (0major+2174minor)pagefaults 0swaps
======= scc/C4H8_3rdfull =======
1.43user 0.11system 0:00.31elapsed 493%CPU (0avgtext+0avgdata 31772maxresident)k
0inputs+1064outputs (0major+2245minor)pagefaults 0swaps
======= scc/C4H8_3rdfull-damp =======
1.70user 0.09system 0:00.33elapsed 538%CPU (0avgtext+0avgdata 33864maxresident)k
0inputs+1128outputs (0major+2248minor)pagefaults 0swaps
======= scc/H2O2_3rdfull =======
0.87user 0.03system 0:00.19elapsed 465%CPU (0avgtext+0avgdata 10608maxresident)k
0inputs+512outputs (0major+2004minor)pagefaults 0swaps
======= scc/H2O2_3rdfull-damp =======
0.86user 0.04system 0:00.19elapsed 458%CPU (0avgtext+0avgdata 6644maxresident)k
0inputs+512outputs (0major+1996minor)pagefaults 0swaps
======= scc/C60_Fermi =======
6.35user 0.22system 0:01.08elapsed 608%CPU (0avgtext+0avgdata 36944maxresident)k
0inputs+1608outputs (0major+3311minor)pagefaults 0swaps
======= scc/H2O2-3rdfull-ldep =======
1.16user 0.05system 0:00.24elapsed 494%CPU (0avgtext+0avgdata 12620maxresident)k
0inputs+656outputs (0major+1996minor)pagefaults 0swaps
======= spin/H2O =======
26.38user 0.86system 0:04.22elapsed 645%CPU (0avgtext+0avgdata 6448maxresident)k
0inputs+15024outputs (0major+1958minor)pagefaults 0swaps
======= spin/H2O-periodic =======
0.71user 0.03system 0:00.18elapsed 414%CPU (0avgtext+0avgdata 12768maxresident)k
0inputs+536outputs (0major+2030minor)pagefaults 0swaps
======= spin/GaAs_2 =======
4.41user 0.14system 0:00.74elapsed 615%CPU (0avgtext+0avgdata 9952maxresident)k
200inputs+3416outputs (0major+2340minor)pagefaults 0swaps
======= spin/H2 =======
0.32user 0.01system 0:00.08elapsed 390%CPU (0avgtext+0avgdata 9188maxresident)k
0inputs+168outputs (0major+1655minor)pagefaults 0swaps
======= spin/Fe4 =======
0.92user 0.08system 0:00.19elapsed 506%CPU (0avgtext+0avgdata 39128maxresident)k
0inputs+600outputs (0major+2273minor)pagefaults 0swaps
======= spin/Fe4_noncolinear =======
1.03user 0.04system 0:00.22elapsed 489%CPU (0avgtext+0avgdata 31836maxresident)k
0inputs+752outputs (0major+3036minor)pagefaults 0swaps
======= spin/Fe4_Fermi =======
78.63user 2.95system 0:12.28elapsed 663%CPU (0avgtext+0avgdata 39404maxresident)k
0inputs+64392outputs (0major+2016minor)pagefaults 0swaps
======= spin/OH_commonFermi =======
1.17user 0.05system 0:00.24elapsed 509%CPU (0avgtext+0avgdata 8504maxresident)k
0inputs+592outputs (0major+1995minor)pagefaults 0swaps
======= spin/Fe4_commonFermi =======
1.31user 0.08system 0:00.25elapsed 556%CPU (0avgtext+0avgdata 41612maxresident)k
0inputs+904outputs (0major+2067minor)pagefaults 0swaps
======= geoopt/H2O =======
7.14user 0.26system 0:01.12elapsed 655%CPU (0avgtext+0avgdata 12508maxresident)k
0inputs+3848outputs (0major+1969minor)pagefaults 0swaps
======= geoopt/H2O-constr =======
3.88user 0.12system 0:00.64elapsed 622%CPU (0avgtext+0avgdata 12500maxresident)k
0inputs+2424outputs (0major+1960minor)pagefaults 0swaps
======= geoopt/H2O-nonscc =======
2.00user 0.06system 0:00.36elapsed 572%CPU (0avgtext+0avgdata 8100maxresident)k
0inputs+1192outputs (0major+1875minor)pagefaults 0swaps
======= geoopt/Vsi+O-nonscc =======
25.82user 0.63system 0:03.85elapsed 685%CPU (0avgtext+0avgdata 37056maxresident)k
0inputs+2272outputs (0major+5759minor)pagefaults 0swaps
======= geoopt/Vsi+O =======
109.04user 2.24system 0:16.02elapsed 694%CPU (0avgtext+0avgdata 46244maxresident)k
208inputs+12264outputs (0major+6879minor)pagefaults 0swaps
======= geoopt/Si_2_latconst =======
15.61user 0.47system 0:02.34elapsed 686%CPU (0avgtext+0avgdata 10168maxresident)k
0inputs+9896outputs (0major+1886minor)pagefaults 0swaps
======= geoopt/Si_2_lattice =======
18.04user 0.56system 0:02.72elapsed 684%CPU (0avgtext+0avgdata 11720maxresident)k
0inputs+12056outputs (0major+1764minor)pagefaults 0swaps
======= geoopt/GaAs_8_latconst =======
46.63user 1.36system 0:06.91elapsed 694%CPU (0avgtext+0avgdata 20496maxresident)k
0inputs+16848outputs (0major+3814minor)pagefaults 0swaps
======= geoopt/diamond_presure =======
2.79user 0.09system 0:00.47elapsed 603%CPU (0avgtext+0avgdata 12032maxresident)k
0inputs+1576outputs (0major+2421minor)pagefaults 0swaps
======= geoopt/diamond_isotropic =======
23.65user 0.70system 0:03.54elapsed 687%CPU (0avgtext+0avgdata 10596maxresident)k
0inputs+6696outputs (0major+2591minor)pagefaults 0swaps
======= geoopt/Cchain_lattice =======
4.83user 0.14system 0:00.76elapsed 652%CPU (0avgtext+0avgdata 11388maxresident)k
0inputs+2808outputs (0major+1682minor)pagefaults 0swaps
======= geoopt/Si_6 =======
48.05user 1.43system 0:07.13elapsed 693%CPU (0avgtext+0avgdata 9096maxresident)k
0inputs+24120outputs (0major+2741minor)pagefaults 0swaps
======= md/Si_8 =======
94.92user 3.07system 0:15.33elapsed 639%CPU (0avgtext+0avgdata 18496maxresident)k
0inputs+52880outputs (0major+2412minor)pagefaults 0swaps
======= md/H3 =======
178.06user 5.85system 0:27.55elapsed 667%CPU (0avgtext+0avgdata 13240maxresident)k
0inputs+105304outputs (0major+2154minor)pagefaults 0swaps
======= md/Si_8-thermostat =======
98.85user 3.21system 0:14.76elapsed 691%CPU (0avgtext+0avgdata 19412maxresident)k
0inputs+55632outputs (0major+2416minor)pagefaults 0swaps
======= md/Si_8-thermostat2 =======
98.66user 3.32system 0:14.95elapsed 681%CPU (0avgtext+0avgdata 19396maxresident)k
0inputs+56016outputs (0major+2512minor)pagefaults 0swaps
======= md/Si_8-tempprofile =======
117.32user 3.81system 0:17.50elapsed 691%CPU (0avgtext+0avgdata 10896maxresident)k
0inputs+68472outputs (0major+2104minor)pagefaults 0swaps
======= md/Si_8_restart =======
4.56user 0.15system 0:00.73elapsed 638%CPU (0avgtext+0avgdata 22620maxresident)k
0inputs+1912outputs (0major+2246minor)pagefaults 0swaps
======= md/Si_8_NHC =======
44.06user 1.28system 0:06.83elapsed 663%CPU (0avgtext+0avgdata 7944maxresident)k
0inputs+17112outputs (0major+1894minor)pagefaults 0swaps
======= md/Si_8_NHC_restart =======
0.75user 0.03system 0:00.17elapsed 463%CPU (0avgtext+0avgdata 10016maxresident)k
0inputs+408outputs (0major+1892minor)pagefaults 0swaps
======= md/SiH-surface =======
10.03user 0.27system 0:01.55elapsed 661%CPU (0avgtext+0avgdata 14756maxresident)k
0inputs+3048outputs (0major+3132minor)pagefaults 0swaps
======= md/DNA =======
337.62user 11.97system 0:51.41elapsed 679%CPU (0avgtext+0avgdata 41440maxresident)k
0inputs+226496outputs (0major+3878minor)pagefaults 0swaps
======= md/DNA_Berendsen2 =======
283.79user 9.93system 0:41.06elapsed 715%CPU (0avgtext+0avgdata 39384maxresident)k
0inputs+227008outputs (0major+3793minor)pagefaults 0swaps
======= md/ice_Ic =======
4.99user 0.17system 0:00.86elapsed 595%CPU (0avgtext+0avgdata 15424maxresident)k
0inputs+3160outputs (0major+3505minor)pagefaults 0swaps
======= md/H2O-extfield =======
11.85user 0.39system 0:01.84elapsed 665%CPU (0avgtext+0avgdata 16356maxresident)k
0inputs+6464outputs (0major+2410minor)pagefaults 0swaps
======= md/ptcda-xlbomdfast =======
74.99user 2.34system 0:11.30elapsed 684%CPU (0avgtext+0avgdata 35068maxresident)k
0inputs+32072outputs (0major+3931minor)pagefaults 0swaps
======= md/ptcda-xlbomd =======
232.30user 7.75system 0:35.69elapsed 672%CPU (0avgtext+0avgdata 37340maxresident)k
0inputs+126880outputs (0major+3832minor)pagefaults 0swaps
======= md/SiC64-xlbomdfast =======
129.19user 3.60system 0:23.35elapsed 568%CPU (0avgtext+0avgdata 62892maxresident)k
0inputs+32144outputs (0major+7261minor)pagefaults 0swaps
======= md/SiC64-xlbomdfast-T0 =======
127.31user 3.52system 0:22.88elapsed 571%CPU (0avgtext+0avgdata 62884maxresident)k
0inputs+32144outputs (0major+7770minor)pagefaults 0swaps
======= md/ptcda-xlbomd-ldep =======
570.40user 18.53system 1:28.42elapsed 665%CPU (0avgtext+0avgdata 45272maxresident)k
0inputs+312648outputs (0major+3783minor)pagefaults 0swaps
======= md/ptcda-xlbomdfast-ldep =======
103.16user 3.17system 0:15.91elapsed 668%CPU (0avgtext+0avgdata 41228maxresident)k
0inputs+47104outputs (0major+3842minor)pagefaults 0swaps
======= dispersion/2H2O =======
0.69user 0.03system 0:00.17elapsed 409%CPU (0avgtext+0avgdata 17304maxresident)k
0inputs+424outputs (0major+2163minor)pagefaults 0swaps
======= dispersion/DNA =======
75.38user 2.38system 0:12.04elapsed 645%CPU (0avgtext+0avgdata 35496maxresident)k
200inputs+34472outputs (0major+4454minor)pagefaults 0swaps
======= dispersion/DNA-damped =======
3.63user 0.19system 0:00.87elapsed 439%CPU (0avgtext+0avgdata 46360maxresident)k
0inputs+11488outputs (0major+5710minor)pagefaults 0swaps
======= dispersion/2H2O_uff =======
0.83user 0.03system 0:00.21elapsed 411%CPU (0avgtext+0avgdata 15244maxresident)k
0inputs+424outputs (0major+2148minor)pagefaults 0swaps
======= dispersion/DNA_dftd3_bj =======
10.29user 0.19system 0:07.61elapsed 137%CPU (0avgtext+0avgdata 54104maxresident)k
1920inputs+6360outputs (1major+6543minor)pagefaults 0swaps
======= dispersion/DNA_dftd3_zero =======
4.54user 0.16system 0:01.29elapsed 364%CPU (0avgtext+0avgdata 52104maxresident)k
0inputs+6360outputs (0major+6598minor)pagefaults 0swaps
======= derivatives/C6H6_scc =======
45.48user 1.58system 0:06.82elapsed 690%CPU (0avgtext+0avgdata 48120maxresident)k
0inputs+28048outputs (0major+2266minor)pagefaults 0swaps
======= derivatives/Si_2_Delta =======
0.23user 0.01system 0:00.08elapsed 309%CPU (0avgtext+0avgdata 17432maxresident)k
0inputs+200outputs (0major+1658minor)pagefaults 0swaps
======= derivatives/Si_2_Richardson =======
0.55user 0.02system 0:00.12elapsed 456%CPU (0avgtext+0avgdata 13404maxresident)k
0inputs+200outputs (0major+1677minor)pagefaults 0swaps
======= dftb+u/Fe4 =======
2.42user 0.13system 0:00.42elapsed 596%CPU (0avgtext+0avgdata 47744maxresident)k
0inputs+1848outputs (0major+2326minor)pagefaults 0swaps
======= dftb+u/GaAs_2 =======
3.72user 0.14system 0:00.68elapsed 565%CPU (0avgtext+0avgdata 16280maxresident)k
320inputs+4584outputs (0major+2901minor)pagefaults 0swaps
======= dftb+u/CH3 =======
1.34user 0.04system 0:00.27elapsed 502%CPU (0avgtext+0avgdata 8708maxresident)k
0inputs+800outputs (0major+2042minor)pagefaults 0swaps
======= spinorbit/GaAs_2 =======
6.34user 0.22system 0:01.04elapsed 628%CPU (0avgtext+0avgdata 12388maxresident)k
0inputs+5696outputs (0major+2474minor)pagefaults 0swaps
======= spinorbit/Fe2 =======
3.34user 0.14system 0:00.56elapsed 614%CPU (0avgtext+0avgdata 10132maxresident)k
0inputs+2096outputs (0major+2488minor)pagefaults 0swaps
======= spinorbit/Si_2 =======
0.41user 0.01system 0:00.12elapsed 358%CPU (0avgtext+0avgdata 9916maxresident)k
0inputs+376outputs (0major+1826minor)pagefaults 0swaps
======= spinorbit/Si2_dual =======
20.61user 0.75system 0:05.78elapsed 369%CPU (0avgtext+0avgdata 48740maxresident)k
0inputs+32104outputs (0major+3767minor)pagefaults 0swaps
======= spinorbit/Fe2_dual =======
2.42user 0.09system 0:00.41elapsed 606%CPU (0avgtext+0avgdata 16436maxresident)k
448inputs+1560outputs (0major+2508minor)pagefaults 0swaps
======= spinorbit/EuN =======
38.01user 0.97system 0:05.66elapsed 688%CPU (0avgtext+0avgdata 21228maxresident)k
480inputs+7104outputs (0major+3891minor)pagefaults 0swaps
======= sockets/diamond =======
0.71user 0.06system 0:00.21elapsed 369%CPU (0avgtext+0avgdata 43608maxresident)k
0inputs+224outputs (0major+2050minor)pagefaults 0swaps
======= sockets/H2O =======
3.23user 0.11system 0:00.59elapsed 559%CPU (0avgtext+0avgdata 17308maxresident)k
0inputs+2512outputs (0major+3395minor)pagefaults 0swaps
======= spinorbit/As4S4 =======
2.80user 0.10system 0:00.48elapsed 595%CPU (0avgtext+0avgdata 15020maxresident)k
0inputs+912outputs (0major+3844minor)pagefaults 0swaps
======= analysis/C2H4_localise =======
0.32user 0.01system 0:00.12elapsed 285%CPU (0avgtext+0avgdata 16876maxresident)k
0inputs+192outputs (0major+2054minor)pagefaults 0swaps