[CP2K-user] [CP2K:22128] Ce clusters convergence issue
L Heidarizadeh
lheidari125 at gmail.com
Tue Mar 3 16:54:20 UTC 2026
Dear CP2K developers/users,
I am running an MD simulation for Ce cluster and I see the SCF converges
normally for the first few MD steps, but after a few steps it exits/leaves
the SCF loop. Could you please help me understand what typically causes
this behavior in MD and what settings are recommended to keep SCF stable
throughout?
I attached my input and the output. Thank you for your help!
Best regards,
Layla
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DBCSR| CPU Multiplication driver BLAS (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 4
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
CP2K| version string: CP2K version 2025.2 (Development Version)
CP2K| source code revision number: git:b2e41f9
CP2K| cp2kflags: omp libint fftw3 libxc libgrpp elpa parallel scalapack cosma a
CP2K| ce deepmd xsmm plumed2 spglib libdftd4 mctc-lib tblite sirius
CP2K| libvori libbqb libtorch libvdwxc hdf5 trexio libsmeagol green
CP2K| nx
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Nov 21 01:15:09 PM EST 2025
CP2K| Program compiled on cpn-c01-31.core.ccr.buffalo.edu
CP2K| Program compiled for local
C CP2K| Input file name ceo2_pbe_plus_u.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name Ce2O4_H2O10.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name CeO2_PBE_U5_D3_MD
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| Cholesky decomposition library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library COSMA
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 4
GLOBAL| Number of distributed systems (nodes) 1
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6448Y
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527848756 527848756 527848756 527848756
MEMORY| MemFree 453608004 453608004 453608004 453608004
MEMORY| Buffers 303088 303088 303088 303088
MEMORY| Cached 70735916 70735916 70735916 70735916
MEMORY| Slab 1115636 1115636 1115636 1115636
MEMORY| SReclaimable 658740 658740 658740 658740
MEMORY| MemLikelyFree 525305748 525305748 525305748 525305748
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 19803.530191
CELL_TOP| Vector a [angstrom 27.055 0.000 0.000 |a| = 27.055000
CELL_TOP| Vector b [angstrom 0.000 27.055 0.000 |b| = 27.055000
CELL_TOP| Vector c [angstrom 0.000 0.000 27.055 |c| = 27.055000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity NONE
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 19803.530191
CELL| Vector a [angstrom]: 27.055 0.000 0.000 |a| = 27.055000
CELL| Vector b [angstrom]: 0.000 27.055 0.000 |b| = 27.055000
CELL| Vector c [angstrom]: 0.000 0.000 27.055 |c| = 27.055000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity NONE
CELL_REF| Volume [angstrom^3]: 19803.530191
CELL_REF| Vector a [angstrom 27.055 0.000 0.000 |a| = 27.055000
CELL_REF| Vector b [angstrom 0.000 27.055 0.000 |b| = 27.055000
CELL_REF| Vector c [angstrom 0.000 0.000 27.055 |c| = 27.055000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity NONE
*******************************************************************************
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** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
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** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2025) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 1
DFT| Number of spin states 2
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
DFT+U| Method MULLIKEN
DFT+U| Check atomic kind information for details
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996) {spin polarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| Zero Damping
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| sr6 Scaling Factor: 1.2170
vdW POTENTIAL| s8 Scaling Factor: 0.7220
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 6
QS| Density cutoff [a.u.]: 250.0
QS| Multi grid cutoff [a.u.]: 1) grid level 250.0
QS| 2) grid level 83.3
QS| 3) grid level 27.8
QS| 4) grid level 9.3
QS| 5) grid level 3.1
QS| 6) grid level 1.0
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 35.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: Ce Number of atoms: 2
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q30
Number of orbital shell sets: 1
Number of orbital shells: 13
Number of primitive Cartesian functions: 10
Number of Cartesian basis functions: 66
Number of spherical basis functions: 51
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 18.921756 -4.872703
18.104105 6.146172
10.131534 -2.470366
5.171300 0.218569
2.648292 0.693124
1.297194 0.171130
0.591272 0.130279
0.253053 0.045406
0.095921 0.004546
0.035110 0.014907
1 2 3s 18.921756 0.309810
18.104105 -0.161236
10.131534 -0.640881
5.171300 0.272422
2.648292 0.628403
1.297194 0.218080
0.591272 -0.395977
0.253053 -0.118503
0.095921 -0.019517
0.035110 0.004169
1 3 4s 18.921756 0.047697
18.104105 0.014548
10.131534 -0.227433
5.171300 0.031858
2.648292 0.232171
1.297194 -0.076662
0.591272 0.091152
0.253053 -0.012800
0.095921 -0.083006
0.035110 -0.023682
1 4 5s 18.921756 -0.801003
18.104105 1.243516
10.131534 -0.692538
5.171300 -0.348047
2.648292 0.337072
1.297194 -0.345547
0.591272 -0.113067
0.253053 -0.028658
0.095921 0.110464
0.035110 -0.080182
1 5 3px 18.921756 26.933569
18.104105 -28.675957
10.131534 -6.632078
5.171300 4.725673
2.648292 3.436637
1.297194 0.442445
0.591272 -0.136299
0.253053 -0.024636
0.095921 0.003761
0.035110 0.001067
1 5 3py 18.921756 26.933569
18.104105 -28.675957
10.131534 -6.632078
5.171300 4.725673
2.648292 3.436637
1.297194 0.442445
0.591272 -0.136299
0.253053 -0.024636
0.095921 0.003761
0.035110 0.001067
1 5 3pz 18.921756 26.933569
18.104105 -28.675957
10.131534 -6.632078
5.171300 4.725673
2.648292 3.436637
1.297194 0.442445
0.591272 -0.136299
0.253053 -0.024636
0.095921 0.003761
0.035110 0.001067
1 6 4px 18.921756 1.761113
18.104105 -1.804371
10.131534 -1.271529
5.171300 0.362184
2.648292 0.205418
1.297194 0.229763
0.591272 0.345457
0.253053 0.099931
0.095921 0.007962
0.035110 0.001009
1 6 4py 18.921756 1.761113
18.104105 -1.804371
10.131534 -1.271529
5.171300 0.362184
2.648292 0.205418
1.297194 0.229763
0.591272 0.345457
0.253053 0.099931
0.095921 0.007962
0.035110 0.001009
1 6 4pz 18.921756 1.761113
18.104105 -1.804371
10.131534 -1.271529
5.171300 0.362184
2.648292 0.205418
1.297194 0.229763
0.591272 0.345457
0.253053 0.099931
0.095921 0.007962
0.035110 0.001009
1 7 5px 18.921756 -1.243802
18.104105 1.376005
10.131534 0.728072
5.171300 -0.246942
2.648292 -0.348478
1.297194 0.015942
0.591272 -0.236514
0.253053 0.048832
0.095921 0.043609
0.035110 0.009718
1 7 5py 18.921756 -1.243802
18.104105 1.376005
10.131534 0.728072
5.171300 -0.246942
2.648292 -0.348478
1.297194 0.015942
0.591272 -0.236514
0.253053 0.048832
0.095921 0.043609
0.035110 0.009718
1 7 5pz 18.921756 -1.243802
18.104105 1.376005
10.131534 0.728072
5.171300 -0.246942
2.648292 -0.348478
1.297194 0.015942
0.591272 -0.236514
0.253053 0.048832
0.095921 0.043609
0.035110 0.009718
1 8 4dx2 18.921756 -39.083139
18.104105 44.161183
10.131534 -3.735091
5.171300 -10.630426
2.648292 -4.273478
1.297194 -0.658231
0.591272 -0.008339
0.253053 0.006965
0.095921 0.000798
0.035110 0.000024
1 8 4dxy 18.921756 -67.693983
18.104105 76.489413
10.131534 -6.469368
5.171300 -18.412439
2.648292 -7.401882
1.297194 -1.140090
0.591272 -0.014444
0.253053 0.012063
0.095921 0.001382
0.035110 0.000042
1 8 4dxz 18.921756 -67.693983
18.104105 76.489413
10.131534 -6.469368
5.171300 -18.412439
2.648292 -7.401882
1.297194 -1.140090
0.591272 -0.014444
0.253053 0.012063
0.095921 0.001382
0.035110 0.000042
1 8 4dy2 18.921756 -39.083139
18.104105 44.161183
10.131534 -3.735091
5.171300 -10.630426
2.648292 -4.273478
1.297194 -0.658231
0.591272 -0.008339
0.253053 0.006965
0.095921 0.000798
0.035110 0.000024
1 8 4dyz 18.921756 -67.693983
18.104105 76.489413
10.131534 -6.469368
5.171300 -18.412439
2.648292 -7.401882
1.297194 -1.140090
0.591272 -0.014444
0.253053 0.012063
0.095921 0.001382
0.035110 0.000042
1 8 4dz2 18.921756 -39.083139
18.104105 44.161183
10.131534 -3.735091
5.171300 -10.630426
2.648292 -4.273478
1.297194 -0.658231
0.591272 -0.008339
0.253053 0.006965
0.095921 0.000798
0.035110 0.000024
1 9 5dx2 18.921756 -3.662563
18.104105 4.078465
10.131534 -0.527009
5.171300 0.400996
2.648292 0.164983
1.297194 0.204966
0.591272 0.179526
0.253053 0.071703
0.095921 0.008842
0.035110 0.000306
1 9 5dxy 18.921756 -6.343745
18.104105 7.064109
10.131534 -0.912807
5.171300 0.694546
2.648292 0.285759
1.297194 0.355011
0.591272 0.310948
0.253053 0.124193
0.095921 0.015315
0.035110 0.000531
1 9 5dxz 18.921756 -6.343745
18.104105 7.064109
10.131534 -0.912807
5.171300 0.694546
2.648292 0.285759
1.297194 0.355011
0.591272 0.310948
0.253053 0.124193
0.095921 0.015315
0.035110 0.000531
1 9 5dy2 18.921756 -3.662563
18.104105 4.078465
10.131534 -0.527009
5.171300 0.400996
2.648292 0.164983
1.297194 0.204966
0.591272 0.179526
0.253053 0.071703
0.095921 0.008842
0.035110 0.000306
1 9 5dyz 18.921756 -6.343745
18.104105 7.064109
10.131534 -0.912807
5.171300 0.694546
2.648292 0.285759
1.297194 0.355011
0.591272 0.310948
0.253053 0.124193
0.095921 0.015315
0.035110 0.000531
1 9 5dz2 18.921756 -3.662563
18.104105 4.078465
10.131534 -0.527009
5.171300 0.400996
2.648292 0.164983
1.297194 0.204966
0.591272 0.179526
0.253053 0.071703
0.095921 0.008842
0.035110 0.000306
1 10 6dx2 18.921756 -4.428750
18.104105 4.237274
10.131534 -0.531745
5.171300 1.833008
2.648292 0.070678
1.297194 -0.005319
0.591272 -0.382181
0.253053 -0.017774
0.095921 0.015510
0.035110 0.002188
1 10 6dxy 18.921756 -7.670820
18.104105 7.339175
10.131534 -0.921009
5.171300 3.174864
2.648292 0.122418
1.297194 -0.009213
0.591272 -0.661958
0.253053 -0.030785
0.095921 0.026864
0.035110 0.003790
1 10 6dxz 18.921756 -7.670820
18.104105 7.339175
10.131534 -0.921009
5.171300 3.174864
2.648292 0.122418
1.297194 -0.009213
0.591272 -0.661958
0.253053 -0.030785
0.095921 0.026864
0.035110 0.003790
1 10 6dy2 18.921756 -4.428750
18.104105 4.237274
10.131534 -0.531745
5.171300 1.833008
2.648292 0.070678
1.297194 -0.005319
0.591272 -0.382181
0.253053 -0.017774
0.095921 0.015510
0.035110 0.002188
1 10 6dyz 18.921756 -7.670820
18.104105 7.339175
10.131534 -0.921009
5.171300 3.174864
2.648292 0.122418
1.297194 -0.009213
0.591272 -0.661958
0.253053 -0.030785
0.095921 0.026864
0.035110 0.003790
1 10 6dz2 18.921756 -4.428750
18.104105 4.237274
10.131534 -0.531745
5.171300 1.833008
2.648292 0.070678
1.297194 -0.005319
0.591272 -0.382181
0.253053 -0.017774
0.095921 0.015510
0.035110 0.002188
1 11 5fx3 18.921756 -104.148411
18.104105 115.556538
10.131534 -1.975706
5.171300 -14.238151
2.648292 -3.966606
1.297194 -0.876275
0.591272 -0.124753
0.253053 -0.011219
0.095921 -0.000423
0.035110 0.000004
1 11 5fx2y 18.921756 -232.882926
18.104105 258.392274
10.131534 -4.417813
5.171300 -31.837473
2.648292 -8.869600
1.297194 -1.959410
0.591272 -0.278955
0.253053 -0.025087
0.095921 -0.000945
0.035110 0.000009
1 11 5fx2z 18.921756 -232.882926
18.104105 258.392274
10.131534 -4.417813
5.171300 -31.837473
2.648292 -8.869600
1.297194 -1.959410
0.591272 -0.278955
0.253053 -0.025087
0.095921 -0.000945
0.035110 0.000009
1 11 5fxy2 18.921756 -232.882926
18.104105 258.392274
10.131534 -4.417813
5.171300 -31.837473
2.648292 -8.869600
1.297194 -1.959410
0.591272 -0.278955
0.253053 -0.025087
0.095921 -0.000945
0.035110 0.000009
1 11 5fxyz 18.921756 -403.365061
18.104105 447.548547
10.131534 -7.651877
5.171300 -55.144120
2.648292 -15.362599
1.297194 -3.393798
0.591272 -0.483165
0.253053 -0.043452
0.095921 -0.001637
0.035110 0.000016
1 11 5fxz2 18.921756 -232.882926
18.104105 258.392274
10.131534 -4.417813
5.171300 -31.837473
2.648292 -8.869600
1.297194 -1.959410
0.591272 -0.278955
0.253053 -0.025087
0.095921 -0.000945
0.035110 0.000009
1 11 5fy3 18.921756 -104.148411
18.104105 115.556538
10.131534 -1.975706
5.171300 -14.238151
2.648292 -3.966606
1.297194 -0.876275
0.591272 -0.124753
0.253053 -0.011219
0.095921 -0.000423
0.035110 0.000004
1 11 5fy2z 18.921756 -232.882926
18.104105 258.392274
10.131534 -4.417813
5.171300 -31.837473
2.648292 -8.869600
1.297194 -1.959410
0.591272 -0.278955
0.253053 -0.025087
0.095921 -0.000945
0.035110 0.000009
1 11 5fyz2 18.921756 -232.882926
18.104105 258.392274
10.131534 -4.417813
5.171300 -31.837473
2.648292 -8.869600
1.297194 -1.959410
0.591272 -0.278955
0.253053 -0.025087
0.095921 -0.000945
0.035110 0.000009
1 11 5fz3 18.921756 -104.148411
18.104105 115.556538
10.131534 -1.975706
5.171300 -14.238151
2.648292 -3.966606
1.297194 -0.876275
0.591272 -0.124753
0.253053 -0.011219
0.095921 -0.000423
0.035110 0.000004
1 12 6fx3 18.921756 -60.155219
18.104105 64.094803
10.131534 0.280890
5.171300 -8.014134
2.648292 -1.471907
1.297194 -0.594580
0.591272 0.079698
0.253053 0.032420
0.095921 0.003225
0.035110 0.000139
1 12 6fx2y 18.921756 -134.511159
18.104105 143.320336
10.131534 0.628090
5.171300 -17.920149
2.648292 -3.291284
1.297194 -1.329520
0.591272 0.178210
0.253053 0.072493
0.095921 0.007211
0.035110 0.000310
1 12 6fx2z 18.921756 -134.511159
18.104105 143.320336
10.131534 0.628090
5.171300 -17.920149
2.648292 -3.291284
1.297194 -1.329520
0.591272 0.178210
0.253053 0.072493
0.095921 0.007211
0.035110 0.000310
1 12 6fxy2 18.921756 -134.511159
18.104105 143.320336
10.131534 0.628090
5.171300 -17.920149
2.648292 -3.291284
1.297194 -1.329520
0.591272 0.178210
0.253053 0.072493
0.095921 0.007211
0.035110 0.000310
1 12 6fxyz 18.921756 -232.980162
18.104105 248.238103
10.131534 1.087884
5.171300 -31.038608
2.648292 -5.700671
1.297194 -2.302797
0.591272 0.308668
0.253053 0.125561
0.095921 0.012490
0.035110 0.000537
1 12 6fxz2 18.921756 -134.511159
18.104105 143.320336
10.131534 0.628090
5.171300 -17.920149
2.648292 -3.291284
1.297194 -1.329520
0.591272 0.178210
0.253053 0.072493
0.095921 0.007211
0.035110 0.000310
1 12 6fy3 18.921756 -60.155219
18.104105 64.094803
10.131534 0.280890
5.171300 -8.014134
2.648292 -1.471907
1.297194 -0.594580
0.591272 0.079698
0.253053 0.032420
0.095921 0.003225
0.035110 0.000139
1 12 6fy2z 18.921756 -134.511159
18.104105 143.320336
10.131534 0.628090
5.171300 -17.920149
2.648292 -3.291284
1.297194 -1.329520
0.591272 0.178210
0.253053 0.072493
0.095921 0.007211
0.035110 0.000310
1 12 6fyz2 18.921756 -134.511159
18.104105 143.320336
10.131534 0.628090
5.171300 -17.920149
2.648292 -3.291284
1.297194 -1.329520
0.591272 0.178210
0.253053 0.072493
0.095921 0.007211
0.035110 0.000310
1 12 6fz3 18.921756 -60.155219
18.104105 64.094803
10.131534 0.280890
5.171300 -8.014134
2.648292 -1.471907
1.297194 -0.594580
0.591272 0.079698
0.253053 0.032420
0.095921 0.003225
0.035110 0.000139
1 13 6gx4 18.921756 -85.044467
18.104105 87.419733
10.131534 -4.722851
5.171300 -0.437788
2.648292 -0.614537
1.297194 -0.134012
0.591272 -0.116682
0.253053 -0.012483
0.095921 -0.000416
0.035110 -0.000005
1 13 6gx3y 18.921756 -225.006510
18.104105 231.290872
10.131534 -12.495490
5.171300 -1.158277
2.648292 -1.625911
1.297194 -0.354562
0.591272 -0.308712
0.253053 -0.033027
0.095921 -0.001100
0.035110 -0.000014
1 13 6gx3z 18.921756 -225.006510
18.104105 231.290872
10.131534 -12.495490
5.171300 -1.158277
2.648292 -1.625911
1.297194 -0.354562
0.591272 -0.308712
0.253053 -0.033027
0.095921 -0.001100
0.035110 -0.000014
1 13 6gx2y2 18.921756 -290.482155
18.104105 298.595232
10.131534 -16.131609
5.171300 -1.495329
2.648292 -2.099042
1.297194 -0.457737
0.591272 -0.398546
0.253053 -0.042638
0.095921 -0.001420
0.035110 -0.000018
1 13 6gx2yz 18.921756 -503.129852
18.104105 517.182113
10.131534 -27.940766
5.171300 -2.589986
2.648292 -3.635648
1.297194 -0.792824
0.591272 -0.690301
0.253053 -0.073851
0.095921 -0.002460
0.035110 -0.000031
1 13 6gx2z2 18.921756 -290.482155
18.104105 298.595232
10.131534 -16.131609
5.171300 -1.495329
2.648292 -2.099042
1.297194 -0.457737
0.591272 -0.398546
0.253053 -0.042638
0.095921 -0.001420
0.035110 -0.000018
1 13 6gxy3 18.921756 -225.006510
18.104105 231.290872
10.131534 -12.495490
5.171300 -1.158277
2.648292 -1.625911
1.297194 -0.354562
0.591272 -0.308712
0.253053 -0.033027
0.095921 -0.001100
0.035110 -0.000014
1 13 6gxy2z 18.921756 -503.129852
18.104105 517.182113
10.131534 -27.940766
5.171300 -2.589986
2.648292 -3.635648
1.297194 -0.792824
0.591272 -0.690301
0.253053 -0.073851
0.095921 -0.002460
0.035110 -0.000031
1 13 6gxyz2 18.921756 -503.129852
18.104105 517.182113
10.131534 -27.940766
5.171300 -2.589986
2.648292 -3.635648
1.297194 -0.792824
0.591272 -0.690301
0.253053 -0.073851
0.095921 -0.002460
0.035110 -0.000031
1 13 6gxz3 18.921756 -225.006510
18.104105 231.290872
10.131534 -12.495490
5.171300 -1.158277
2.648292 -1.625911
1.297194 -0.354562
0.591272 -0.308712
0.253053 -0.033027
0.095921 -0.001100
0.035110 -0.000014
1 13 6gy4 18.921756 -85.044467
18.104105 87.419733
10.131534 -4.722851
5.171300 -0.437788
2.648292 -0.614537
1.297194 -0.134012
0.591272 -0.116682
0.253053 -0.012483
0.095921 -0.000416
0.035110 -0.000005
1 13 6gy3z 18.921756 -225.006510
18.104105 231.290872
10.131534 -12.495490
5.171300 -1.158277
2.648292 -1.625911
1.297194 -0.354562
0.591272 -0.308712
0.253053 -0.033027
0.095921 -0.001100
0.035110 -0.000014
1 13 6gy2z2 18.921756 -290.482155
18.104105 298.595232
10.131534 -16.131609
5.171300 -1.495329
2.648292 -2.099042
1.297194 -0.457737
0.591272 -0.398546
0.253053 -0.042638
0.095921 -0.001420
0.035110 -0.000018
1 13 6gyz3 18.921756 -225.006510
18.104105 231.290872
10.131534 -12.495490
5.171300 -1.158277
2.648292 -1.625911
1.297194 -0.354562
0.591272 -0.308712
0.253053 -0.033027
0.095921 -0.001100
0.035110 -0.000014
1 13 6gz4 18.921756 -85.044467
18.104105 87.419733
10.131534 -4.722851
5.171300 -0.437788
2.648292 -0.614537
1.297194 -0.134012
0.591272 -0.116682
0.253053 -0.012483
0.095921 -0.000416
0.035110 -0.000005
Atomic covalent radius [Angstrom]: 1.650
Atomic van der Waals radius [Angstrom]: 2.180
GTH Potential information for GTH-PBE-q30
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.500000
Electronic configuration (s p d ...): 6 12 11 1
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200000 148.237009 3.917255
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.240609 2.217709 4.213516
4.213516 -5.439626
1 0.166139 -4.536975 11.788435 0.014759
11.788435 -13.923694 -0.034926
0.014759 -0.034926 0.024822
2 0.171611 -15.001990
3 0.265270 -4.759469
A DFT+U correction is applied to atoms of this atomic kind:
Angular quantum momentum number L: 3
U(eff) = (U - J) value in [eV]: 136.057
2. Atomic kind: O Number of atoms: 14
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
3. Atomic kind: H Number of atoms: 20
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 3
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 5
Number of spherical basis functions: 5
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.068468 -0.133023
2.680223 -0.177618
0.791502 -0.258419
0.239116 -0.107525
0.082193 -0.014019
1 2 3s 10.068468 0.344673
2.680223 1.819821
0.791502 -0.999069
0.239116 0.017430
0.082193 0.082660
1 3 3px 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
1 3 3py 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
1 3 3pz 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.500000
Electronic configuration (s p d ...): 1
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200000 -4.178900 0.724463
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 3
- Atoms: 36
- Shell sets: 36
- Shells: 156
- Primitive Cartesian functions: 190
- Cartesian basis functions: 428
- Spherical basis functions: 384
Maximum angular momentum of- Orbital basis functions: 4
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 5
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 Ce 58 11.865758 13.779394 12.280475 30.0000 140.1160
2 2 O 8 13.218508 12.426644 10.927725 6.0000 15.9994
3 2 O 8 13.218508 15.132144 13.633225 6.0000 15.9994
4 2 O 8 13.218508 15.132144 10.927725 6.0000 15.9994
5 2 O 8 13.218508 12.426644 13.633225 6.0000 15.9994
6 1 Ce 58 14.571258 13.779394 14.985975 30.0000 140.1160
7 2 O 8 11.873191 15.584547 10.624013 6.0000 15.9994
8 3 H 1 11.871408 14.638300 10.462103 1.0000 1.0079
9 3 H 1 11.871408 15.664720 11.580657 1.0000 1.0079
10 2 O 8 10.316382 12.988396 10.555292 6.0000 15.9994
11 3 H 1 10.688061 12.488155 11.285507 1.0000 1.0079
12 3 H 1 10.688061 13.868141 10.652783 1.0000 1.0079
13 2 O 8 10.289565 11.913134 12.468059 6.0000 15.9994
14 3 H 1 10.086556 12.846719 12.374221 1.0000 1.0079
15 3 H 1 11.248797 11.874940 12.471898 1.0000 1.0079
16 2 O 8 10.113113 15.163043 13.288568 6.0000 15.9994
17 3 H 1 10.533554 15.278102 12.433237 1.0000 1.0079
18 3 H 1 10.533554 14.384139 13.660238 1.0000 1.0079
19 2 O 8 14.846924 11.346154 14.909479 6.0000 15.9994
20 3 H 1 14.780795 11.906010 15.686517 1.0000 1.0079
21 3 H 1 14.780795 11.953713 14.169143 1.0000 1.0079
22 2 O 8 12.995065 11.913134 15.173559 6.0000 15.9994
23 3 H 1 12.792056 12.846719 15.079721 1.0000 1.0079
24 3 H 1 13.954297 11.874940 15.177398 1.0000 1.0079
25 2 O 8 12.582522 14.254975 16.335513 6.0000 15.9994
26 3 H 1 12.616280 13.936098 15.430649 1.0000 1.0079
27 3 H 1 13.502917 14.345678 16.592897 1.0000 1.0079
28 2 O 8 15.135097 15.708846 13.585333 6.0000 15.9994
29 3 H 1 14.999838 14.800073 13.307058 1.0000 1.0079
30 3 H 1 14.999838 15.691909 14.535605 1.0000 1.0079
31 2 O 8 14.723140 13.598270 12.547404 6.0000 15.9994
32 3 H 1 13.929103 13.638234 13.085464 1.0000 1.0079
33 3 H 1 15.444307 13.645205 13.179318 1.0000 1.0079
34 2 O 8 16.968444 13.322060 14.769531 6.0000 15.9994
35 3 H 1 16.252267 12.686049 14.834195 1.0000 1.0079
36 3 H 1 16.534502 14.177490 14.808712 1.0000 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 500
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 0.00E+00
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 15
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -187 187 Points: 375
PW_GRID| Bounds 2 -187 187 Points: 375
PW_GRID| Bounds 3 -187 187 Points: 375
PW_GRID| Volume element (a.u.^3) 0.2534E-02 Volume (a.u.^3) 133640.8477
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 13183593.8 13183875 13183500
PW_GRID| G-Rays 35156.2 35157 35156
PW_GRID| Real Space Points 13183593.8 13218750 13078125
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.1326E-01 Volume (a.u.^3) 133640.8477
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2519424.0 2519640 2519208
PW_GRID| G-Rays 11664.0 11665 11663
PW_GRID| Real Space Points 2519424.0 2519424 2519424
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -62 62 Points: 125
PW_GRID| Bounds 2 -62 62 Points: 125
PW_GRID| Bounds 3 -62 62 Points: 125
PW_GRID| Volume element (a.u.^3) 0.6842E-01 Volume (a.u.^3) 133640.8477
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 488281.2 488625 488000
PW_GRID| G-Rays 3906.2 3909 3904
PW_GRID| Real Space Points 488281.2 500000 484375
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.3580 Volume (a.u.^3) 133640.8477
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 93312.0 93384 93240
PW_GRID| G-Rays 1296.0 1297 1295
PW_GRID| Real Space Points 93312.0 93312 93312
PW_GRID| Information for grid number 5
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 1.467 Volume (a.u.^3) 133640.8477
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 22781.2 22905 22680
PW_GRID| G-Rays 506.2 509 504
PW_GRID| Real Space Points 22781.2 24300 22275
PW_GRID| Information for grid number 6
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 1.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -12 11 Points: 24
PW_GRID| Bounds 2 -12 11 Points: 24
PW_GRID| Bounds 3 -12 11 Points: 24
PW_GRID| Volume element (a.u.^3) 9.667 Volume (a.u.^3) 133640.8477
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3456.0 3480 3432
PW_GRID| G-Rays 144.0 145 143
PW_GRID| Real Space Points 3456.0 3456 3456
POISSON| Solver WAVELET
POISSON| Wavelet| Scaling function 40
POISSON| Periodicity NONE
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -187 187 Points: 375
RS_GRID| Bounds 2 -187 187 Points: 375
RS_GRID| Bounds 3 -187 187 Points: 375
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 29
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 151.8 152 151
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -62 62 Points: 125
RS_GRID| Bounds 2 -62 62 Points: 125
RS_GRID| Bounds 3 -62 62 Points: 125
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 6
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -12 11 Points: 24
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 10000
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 10 CeO2_Plata_small_PBE_U5_D3_MD-pos-1.xyz
MD_PAR| Velocities 10 CeO2_Plata_small_PBE_U5_D3_MD-vel-1.xyz
MD_PAR| Energies 1 CeO2_Plata_small_PBE_U5_D3_MD-1.ener
MD_PAR| Dump 50 CeO2_Plata_small_PBE_U5_D3_MD-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 6.55632694244E+06 1.74055844344E+07 1.83228693933E+07
ROT| x -0.724400346218 -0.507672524272 -0.466382618136
ROT| y 0.057450060754 -0.718628484458 0.693017021324
ROT| z -0.686981534628 0.475228060436 0.549740540305
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 36
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 6
DOF| Degrees of freedom 102
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| Type of thermostat Canonical Sampling/Velocity Rescaling
THERMOSTAT| CSVR time constant [fs] 1000.000000
THERMOSTAT| Initial kinetic energy 0.000000000000E+00
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 300.000000
MD_VEL| COM velocity -0.0000000000 -0.0000000000 -0.0000000000
MD_VEL| COM position 24.8361324499 25.9128348563 25.3246641396
MD_VEL| Angular velocity 0.0000011633 -0.0000100613 -0.0000081604
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Ce
Electronic structure
Total number of core electrons 28.00
Total number of valence electrons 30.00
Total number of electrons 58.00
Multiplicity not specified
S [ 2.00 2.00 2.00] 2.00 2.00 2.00
P [ 6.00 6.00] 6.00 6.00
D [ 10.00]10.00 1.00
F 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 8.64357 -465.588021884014
2 1.50272 -468.032537520552
3 0.132655 -468.307462630706
4 0.111059E-01 -468.318818763537
5 0.122476E-03 -468.318903909260
6 0.290215E-05 -468.318903920283
7 0.121158E-05 -468.318903920285
8 0.258328E-07 -468.318903920285
Energy components [Hartree] Total Energy :: -468.318903920285
Band Energy :: -113.960910723396
Kinetic Energy :: 175.587680108062
Potential Energy :: -643.906584028347
Virial (-V/T) :: 3.667151269566
Core Energy :: -802.898127444446
XC Energy :: -28.973827907324
Coulomb Energy :: 363.553051431485
Total Pseudopotential Energy :: -978.606033083568
Local Pseudopotential Energy :: -956.458105035940
Nonlocal Pseudopotential Energy :: -22.147928047629
Confinement :: 1.202255310603
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -10.240160 -278.648922
2 0 2.000 -1.428084 -38.860139
3 0 2.000 -0.074046 -2.014905
1 1 6.000 -7.634592 -207.747804
2 1 6.000 -0.790881 -21.520963
1 2 10.000 -3.973668 -108.129010
2 2 1.000 -0.056272 -1.531226
1 3 1.000 -0.130542 -3.552220
Total Electron Density at R=0: 0.006086
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.702811 -15.577904332270
2 0.612408 -15.588447180504
3 0.955344E-02 -15.655871208406
4 0.223754E-02 -15.655885053552
5 0.157183E-02 -15.655885461027
6 0.124953E-02 -15.655885607150
7 0.312011E-06 -15.655885858066
Energy components [Hartree] Total Energy :: -15.655885858066
Band Energy :: -2.983128125584
Kinetic Energy :: 11.754765134683
Potential Energy :: -27.410650992750
Virial (-V/T) :: 2.331875684345
Core Energy :: -26.153522949072
XC Energy :: -3.157392363346
Coulomb Energy :: 13.655029454351
Total Pseudopotential Energy :: -37.943026860963
Local Pseudopotential Energy :: -39.220419683052
Nonlocal Pseudopotential Energy :: 1.277392822089
Confinement :: 0.347387772086
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.861522 -23.443215
1 1 4.000 -0.315021 -8.572154
Total Electron Density at R=0: 0.000093
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.250972E-02 -0.375256815885
2 0.570752E-04 -0.375258666164
3 0.832405E-09 -0.375258667122
Energy components [Hartree] Total Energy :: -0.375258667122
Band Energy :: -0.076317618391
Kinetic Energy :: 0.771356566341
Potential Energy :: -1.146615233463
Virial (-V/T) :: 1.486491829455
Core Energy :: -0.456090715790
XC Energy :: -0.314218627334
Coulomb Energy :: 0.395050676003
Total Pseudopotential Energy :: -1.238482237174
Local Pseudopotential Energy :: -1.238482237174
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.110349550431
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.076318 -2.076708
Total Electron Density at R=0: 0.425022
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
82 82.000 1.000
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
82 82.000 1.000
Spin 1
Number of electrons: 82
Number of occupied orbitals: 82
Number of molecular orbitals: 82
Spin 2
Number of electrons: 82
Number of occupied orbitals: 82
Number of molecular orbitals: 82
Number of orbital functions: 384
Number of independent orbital functions: 384
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.05000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 27.7 0.05609811 -1139.4148617597 -1.14E+03
2 OT DIIS 0.15E+00 27.1 0.02772237 -1160.4144244498 -2.10E+01
3 OT DIIS 0.15E+00 27.1 0.01474423 -1167.4031157616 -6.99E+00
4 OT DIIS 0.15E+00 27.3 0.00795119 -1170.0638236803 -2.66E+00
5 OT DIIS 0.15E+00 27.1 0.00527975 -1171.0122294816 -9.48E-01
6 OT DIIS 0.15E+00 27.1 0.00395928 -1171.4683900389 -4.56E-01
7 OT DIIS 0.15E+00 27.2 0.00290019 -1171.9239313647 -4.56E-01
8 OT DIIS 0.15E+00 27.2 0.00234327 -1172.1475779898 -2.24E-01
9 OT DIIS 0.15E+00 27.2 0.00208896 -1172.2811644246 -1.34E-01
10 OT DIIS 0.15E+00 27.2 0.00164835 -1172.4088244501 -1.28E-01
11 OT DIIS 0.15E+00 27.1 0.00130358 -1172.5342266424 -1.25E-01
12 OT DIIS 0.15E+00 27.2 0.00112349 -1172.6097759562 -7.55E-02
13 OT DIIS 0.15E+00 27.2 0.00099583 -1172.6519531341 -4.22E-02
14 OT DIIS 0.15E+00 27.1 0.00105817 -1172.6846328952 -3.27E-02
15 OT DIIS 0.15E+00 27.1 0.00092799 -1172.7199900392 -3.54E-02
16 OT DIIS 0.15E+00 27.1 0.00076891 -1172.7521413355 -3.22E-02
17 OT DIIS 0.15E+00 27.1 0.00067542 -1172.7789597935 -2.68E-02
18 OT DIIS 0.15E+00 27.2 0.00062058 -1172.8134930497 -3.45E-02
19 OT DIIS 0.15E+00 27.1 0.00054560 -1172.8220975874 -8.60E-03
20 OT DIIS 0.15E+00 27.0 0.00053513 -1172.8465569118 -2.45E-02
21 OT DIIS 0.15E+00 27.2 0.00051586 -1172.8563349959 -9.78E-03
22 OT DIIS 0.15E+00 27.1 0.00056538 -1172.8637052097 -7.37E-03
23 OT DIIS 0.15E+00 27.1 0.00040112 -1172.8697102418 -6.01E-03
24 OT DIIS 0.15E+00 27.1 0.00058650 -1172.8784257168 -8.72E-03
25 OT DIIS 0.15E+00 27.0 0.00062602 -1172.8789813998 -5.56E-04
26 OT DIIS 0.15E+00 27.0 0.00051135 -1172.8830964511 -4.12E-03
27 OT DIIS 0.15E+00 26.9 0.00033897 -1172.8897586773 -6.66E-03
28 OT DIIS 0.15E+00 27.0 0.00036167 -1172.8951714591 -5.41E-03
29 OT DIIS 0.15E+00 27.0 0.00029452 -1172.9041539002 -8.98E-03
30 OT DIIS 0.15E+00 27.0 0.00027327 -1172.9077573949 -3.60E-03
31 OT DIIS 0.15E+00 27.0 0.00026458 -1172.9171983296 -9.44E-03
32 OT DIIS 0.15E+00 27.1 0.00035311 -1172.9198465365 -2.65E-03
33 OT DIIS 0.15E+00 27.2 0.00028751 -1172.9233757526 -3.53E-03
34 OT SD 0.15E+00 27.2 0.00021754 -1172.9259438328 -2.57E-03
35 OT DIIS 0.15E+00 27.1 0.00018401 -1172.9263394462 -3.96E-04
36 OT DIIS 0.15E+00 27.1 0.00027033 -1172.9286357042 -2.30E-03
37 OT SD 0.15E+00 27.2 0.00016592 -1172.9311760498 -2.54E-03
38 OT DIIS 0.15E+00 27.2 0.00015490 -1172.9314236170 -2.48E-04
39 OT SD 0.15E+00 27.2 0.00017731 -1172.9344147591 -2.99E-03
40 OT DIIS 0.15E+00 27.2 0.00014149 -1172.9346685093 -2.54E-04
41 OT DIIS 0.15E+00 27.8 0.00013094 -1172.9373472090 -2.68E-03
42 OT DIIS 0.15E+00 28.0 0.00012304 -1172.9377121577 -3.65E-04
43 OT DIIS 0.15E+00 28.2 0.00011841 -1172.9389658796 -1.25E-03
44 OT DIIS 0.15E+00 28.4 0.00011163 -1172.9404979384 -1.53E-03
45 OT DIIS 0.15E+00 28.2 0.00010776 -1172.9415942869 -1.10E-03
46 OT DIIS 0.15E+00 28.2 0.00009739 -1172.9433144732 -1.72E-03
47 OT DIIS 0.15E+00 28.3 0.00009418 -1172.9438608018 -5.46E-04
48 OT DIIS 0.15E+00 28.2 0.00011415 -1172.9450354320 -1.17E-03
49 OT DIIS 0.15E+00 28.2 0.00008509 -1172.9456170695 -5.82E-04
50 OT DIIS 0.15E+00 28.4 0.00010219 -1172.9460090643 -3.92E-04
51 OT DIIS 0.15E+00 28.3 0.00010373 -1172.9462890832 -2.80E-04
52 OT DIIS 0.15E+00 28.3 0.00007864 -1172.9467655560 -4.76E-04
53 OT DIIS 0.15E+00 28.3 0.00007537 -1172.9475953314 -8.30E-04
54 OT DIIS 0.15E+00 28.2 0.00007366 -1172.9481895876 -5.94E-04
55 OT DIIS 0.15E+00 28.1 0.00007054 -1172.9489261590 -7.37E-04
56 OT DIIS 0.15E+00 28.3 0.00006809 -1172.9498160756 -8.90E-04
57 OT DIIS 0.15E+00 28.3 0.00007601 -1172.9504526207 -6.37E-04
58 OT DIIS 0.15E+00 28.2 0.00006973 -1172.9506370178 -1.84E-04
59 OT DIIS 0.15E+00 28.3 0.00006136 -1172.9513957224 -7.59E-04
60 OT DIIS 0.15E+00 28.2 0.00005851 -1172.9518543993 -4.59E-04
61 OT DIIS 0.15E+00 28.2 0.00005671 -1172.9523469115 -4.93E-04
62 OT DIIS 0.15E+00 28.3 0.00005534 -1172.9526337292 -2.87E-04
63 OT SD 0.15E+00 28.4 0.00005855 -1172.9530416192 -4.08E-04
64 OT DIIS 0.15E+00 28.4 0.00005464 -1172.9530724561 -3.08E-05
65 OT DIIS 0.15E+00 28.3 0.00005489 -1172.9531025292 -3.01E-05
66 OT DIIS 0.15E+00 28.2 0.00005271 -1172.9532415865 -1.39E-04
67 OT DIIS 0.15E+00 28.4 0.00005125 -1172.9536841549 -4.43E-04
68 OT DIIS 0.15E+00 28.2 0.00005040 -1172.9540318178 -3.48E-04
69 OT DIIS 0.15E+00 28.4 0.00004880 -1172.9544790913 -4.47E-04
70 OT DIIS 0.15E+00 28.4 0.00004872 -1172.9550561782 -5.77E-04
71 OT DIIS 0.15E+00 28.3 0.00005059 -1172.9552616108 -2.05E-04
72 OT DIIS 0.15E+00 28.4 0.00004422 -1172.9557030171 -4.41E-04
73 OT DIIS 0.15E+00 28.3 0.00004258 -1172.9562677514 -5.65E-04
74 OT SD 0.15E+00 28.4 0.00004082 -1172.9566641018 -3.96E-04
75 OT DIIS 0.15E+00 28.3 0.00003882 -1172.9566793232 -1.52E-05
76 OT DIIS 0.15E+00 28.3 0.00007318 -1172.9567027985 -2.35E-05
77 OT DIIS 0.15E+00 28.3 0.00003644 -1172.9570495717 -3.47E-04
78 OT DIIS 0.15E+00 28.3 0.00003532 -1172.9572272232 -1.78E-04
79 OT DIIS 0.15E+00 28.3 0.00003503 -1172.9577304099 -5.03E-04
80 OT DIIS 0.15E+00 28.3 0.00004774 -1172.9577897552 -5.93E-05
81 OT DIIS 0.15E+00 28.4 0.00004243 -1172.9578298658 -4.01E-05
82 OT SD 0.15E+00 28.3 0.00004173 -1172.9578299777 -1.12E-07
83 OT DIIS 0.15E+00 28.2 0.00003288 -1172.9578441849 -1.42E-05
84 OT DIIS 0.15E+00 28.2 0.00002932 -1172.9580280208 -1.84E-04
85 OT DIIS 0.15E+00 28.3 0.00003177 -1172.9580742615 -4.62E-05
86 OT DIIS 0.15E+00 28.2 0.00002649 -1172.9582604033 -1.86E-04
87 OT DIIS 0.15E+00 28.3 0.00002782 -1172.9583641134 -1.04E-04
88 OT DIIS 0.15E+00 28.4 0.00002301 -1172.9585614561 -1.97E-04
89 OT DIIS 0.15E+00 28.3 0.00003322 -1172.9585790739 -1.76E-05
90 OT DIIS 0.15E+00 28.3 0.00002040 -1172.9587025722 -1.23E-04
91 OT DIIS 0.15E+00 28.4 0.00002020 -1172.9587467847 -4.42E-05
92 OT DIIS 0.15E+00 28.2 0.00001843 -1172.9588122949 -6.55E-05
93 OT DIIS 0.15E+00 28.2 0.00001774 -1172.9588412058 -2.89E-05
94 OT DIIS 0.15E+00 28.3 0.00001741 -1172.9588552145 -1.40E-05
95 OT DIIS 0.15E+00 28.3 0.00001619 -1172.9589196857 -6.45E-05
96 OT DIIS 0.15E+00 28.2 0.00001544 -1172.9589463652 -2.67E-05
97 OT DIIS 0.15E+00 28.3 0.00001419 -1172.9590412156 -9.49E-05
98 OT DIIS 0.15E+00 28.3 0.00001330 -1172.9590778877 -3.67E-05
99 OT DIIS 0.15E+00 28.3 0.00001392 -1172.9591433738 -6.55E-05
100 OT DIIS 0.15E+00 28.3 0.00001222 -1172.9591602282 -1.69E-05
101 OT DIIS 0.15E+00 28.2 0.00001152 -1172.9592169325 -5.67E-05
102 OT DIIS 0.15E+00 28.1 0.00001273 -1172.9592269815 -1.00E-05
103 OT DIIS 0.15E+00 28.1 0.00001041 -1172.9592608468 -3.39E-05
104 OT DIIS 0.15E+00 28.3 0.00001006 -1172.9592645918 -3.75E-06
105 OT DIIS 0.15E+00 28.2 0.00000806 -1172.9592778885 -1.33E-05
*** SCF run converged in 105 steps ***
Electronic density on regular grids: -163.9999994576 0.0000005424
Core density on regular grids: 163.9999999967 -0.0000000033
Total charge density on r-space grids: 0.0000005391
Total charge density g-space grids: 0.0000005391
Overlap energy of the core charge distribution: 0.00000061808863
Self energy of the core charge distribution: -3148.42950424827541
Core Hamiltonian energy: 656.80992592275516
Hartree energy: 1434.73818510099954
Exchange-correlation energy: -116.06514169161993
Dispersion energy: -0.03033984531859
DFT+U energy: 0.01759625487942
Total energy: -1172.95927788849121
outer SCF iter = 1 RMS gradient = 0.81E-05 energy = -1172.9592778885
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.05000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 56.6 0.00007346 -1172.9592854958 -7.61E-06
2 OT DIIS 0.15E+00 28.3 0.00006257 -1172.9593254999 -4.00E-05
3 OT DIIS 0.15E+00 28.5 0.00007277 -1172.9593404684 -1.50E-05
4 OT DIIS 0.15E+00 28.4 0.00007472 -1172.9593647041 -2.42E-05
5 OT DIIS 0.15E+00 28.3 0.00002320 -1172.9593798952 -1.52E-05
6 OT DIIS 0.15E+00 28.4 0.00002066 -1172.9593867351 -6.84E-06
7 OT DIIS 0.15E+00 28.1 0.00001618 -1172.9593903830 -3.65E-06
8 OT DIIS 0.15E+00 28.2 0.00001073 -1172.9593970506 -6.67E-06
9 OT DIIS 0.15E+00 28.4 0.00000783 -1172.9594000799 -3.03E-06
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -163.9999994576 0.0000005424
Core density on regular grids: 163.9999999967 -0.0000000033
Total charge density on r-space grids: 0.0000005392
Total charge density g-space grids: 0.0000005392
Overlap energy of the core charge distribution: 0.00000061808863
Self energy of the core charge distribution: -3148.42950424827541
Core Hamiltonian energy: 656.81698296381614
Hartree energy: 1434.73237713100343
Exchange-correlation energy: -116.06650019972970
Dispersion energy: -0.03033984531859
DFT+U energy: 0.01758350056102
Total energy: -1172.95940007985496
outer SCF iter = 2 RMS gradient = 0.78E-05 energy = -1172.9594000799
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.05000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 56.7 0.00000480 -1172.9594014581 -1.38E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -163.9999994576 0.0000005424
Core density on regular grids: 163.9999999967 -0.0000000033
Total charge density on r-space grids: 0.0000005392
Total charge density g-space grids: 0.0000005392
Overlap energy of the core charge distribution: 0.00000061808863
Self energy of the core charge distribution: -3148.42950424827541
Core Hamiltonian energy: 656.81806262779844
Hartree energy: 1434.73158319378786
Exchange-correlation energy: -116.06678567796702
Dispersion energy: -0.03033984531859
DFT+U energy: 0.01758187378640
Total energy: -1172.95940145809982
outer SCF iter = 3 RMS gradient = 0.48E-05 energy = -1172.9594014581
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.05000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 85.1 0.00000572 -1172.9594016105 -1.52E-07
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -163.9999994576 0.0000005424
Core density on regular grids: 163.9999999967 -0.0000000033
Total charge density on r-space grids: 0.0000005392
Total charge density g-space grids: 0.0000005392
Overlap energy of the core charge distribution: 0.00000061808863
Self energy of the core charge distribution: -3148.42950424827541
Core Hamiltonian energy: 656.81795188669469
Hartree energy: 1434.73160439963999
Exchange-correlation energy: -116.06669620745608
Dispersion energy: -0.03033984531859
DFT+U energy: 0.01758178608041
Total energy: -1172.95940161054659
outer SCF iter = 4 RMS gradient = 0.57E-05 energy = -1172.9594016105
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.05000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 113.6 0.00010042 -1172.9594017593 -1.49E-07
2 OT DIIS 0.15E+00 28.3 0.00013243 -1172.9597123387 -3.11E-04
3 OT SD 0.15E+00 28.2 0.00013119 -1172.9597393934 -2.71E-05
4 OT SD 0.15E+00 28.3 0.00018449 -1172.9609040985 -1.16E-03
5 OT SD 0.15E+00 28.3 0.00043569 -1172.9628533116 -1.95E-03
6 OT DIIS 0.15E+00 28.3 0.00150672 -1172.9637544588 -9.01E-04
7 OT SD 0.15E+00 28.2 0.00012690 -1172.9596898917 4.06E-03
8 OT DIIS 0.15E+00 28.3 0.00015003 -1172.9608308908 -1.14E-03
9 OT SD 0.15E+00 28.3 0.00013599 -1172.9588411179 1.99E-03
10 OT SD 0.15E+00 28.3 0.00019866 -1172.9611468755 -2.31E-03
11 OT SD 0.15E+00 28.3 0.00049255 -1172.9641797963 -3.03E-03
12 OT DIIS 0.15E+00 28.3 0.00178453 -1172.9655868850 -1.41E-03
13 OT DIIS 0.15E+00 28.4 0.00013546 -1172.9750019722 -9.42E-03
14 OT DIIS 0.15E+00 28.4 0.00013855 -1172.9702870659 4.71E-03
15 OT DIIS 0.15E+00 28.2 0.00013776 -1172.9573454229 1.29E-02
16 OT SD 0.15E+00 28.2 0.00013546 -1172.9583744268 -1.03E-03
17 OT SD 0.15E+00 28.3 0.00015971 -1172.9613863613 -3.01E-03
18 OT SD 0.15E+00 28.4 0.00019996 -1172.9653015162 -3.92E-03
19 OT SD 0.15E+00 28.3 0.00029787 -1172.9701101534 -4.81E-03
20 OT SD 0.15E+00 28.2 0.00070242 -1172.9754654386 -5.36E-03
21 OT DIIS 0.15E+00 28.2 0.00214244 -1172.9776238261 -2.16E-03
22 OT DIIS 0.15E+00 28.2 0.00013499 -1172.9574467301 2.02E-02
23 OT DIIS 0.15E+00 28.4 0.00014474 -1172.9616839427 -4.24E-03
24 OT SD 0.15E+00 28.3 0.00036858 -1173.1589850522 -1.97E-01
25 OT SD 0.15E+00 28.2 0.00078951 -1173.1775429536 -1.86E-02
26 OT DIIS 0.15E+00 28.4 0.00248920 -1173.1911446409 -1.36E-02
27 OT DIIS 0.15E+00 28.4 0.00014030 -1172.9551585203 2.36E-01
28 OT DIIS 0.15E+00 28.3 0.00016493 -1172.9730114084 -1.79E-02
29 OT SD 0.15E+00 28.3 0.00015917 -1172.9715458481 1.47E-03
30 OT DIIS 0.15E+00 28.2 0.00019656 -1172.9777635000 -6.22E-03
31 OT SD 0.15E+00 28.4 0.00032318 -1172.9585302526 1.92E-02
32 OT SD 0.15E+00 28.4 0.00052725 -1172.9662787165 -7.75E-03
33 OT SD 0.15E+00 28.1 0.00098451 -1172.9742235615 -7.94E-03
34 OT DIIS 0.15E+00 28.4 0.00248766 -1172.9778127173 -3.59E-03
35 OT SD 0.15E+00 28.3 0.00016599 -1172.9924322672 -1.46E-02
36 OT SD 0.15E+00 28.3 0.00021297 -1172.9949906503 -2.56E-03
37 OT DIIS 0.15E+00 28.3 0.00029844 -1172.9984065458 -3.42E-03
38 OT SD 0.15E+00 28.4 0.00014126 -1172.9560314237 4.24E-02
39 OT SD 0.15E+00 28.4 0.00015948 -1172.9596663055 -3.63E-03
40 OT SD 0.15E+00 28.3 0.00018361 -1172.9642192389 -4.55E-03
41 OT SD 0.15E+00 28.3 0.00028989 -1172.9696599969 -5.44E-03
42 OT DIIS 0.15E+00 28.4 0.00080443 -1172.9755205453 -5.86E-03
43 OT DIIS 0.15E+00 28.2 0.00014277 -1172.9688708390 6.65E-03
44 OT SD 0.15E+00 28.4 0.00015183 -1173.0274394691 -5.86E-02
45 OT DIIS 0.15E+00 28.3 0.00020090 -1173.0341382388 -6.70E-03
46 OT SD 0.15E+00 28.3 0.00014474 -1173.1501081491 -1.16E-01
47 OT SD 0.15E+00 28.2 0.00015962 -1173.1597605740 -9.65E-03
48 OT SD 0.15E+00 28.4 0.00022156 -1173.1702452867 -1.05E-02
49 OT SD 0.15E+00 28.2 0.00052717 -1173.1813947095 -1.11E-02
50 OT DIIS 0.15E+00 28.3 0.00182747 -1173.1904313008 -9.04E-03
51 OT SD 0.15E+00 28.3 0.00015287 -1172.9564585307 2.34E-01
52 OT SD 0.15E+00 28.4 0.00020957 -1172.9610743872 -4.62E-03
53 OT SD 0.15E+00 28.4 0.00049808 -1172.9664135219 -5.34E-03
54 OT DIIS 0.15E+00 28.4 0.00175196 -1172.9702198261 -3.81E-03
55 OT DIIS 0.15E+00 28.4 0.00014953 -1173.0354017343 -6.52E-02
56 OT SD 0.15E+00 28.3 0.00015082 -1173.0974823290 -6.21E-02
57 OT SD 0.15E+00 28.3 0.00018087 -1173.1055936591 -8.11E-03
58 OT SD 0.15E+00 28.4 0.00025533 -1173.1145625616 -8.97E-03
59 OT SD 0.15E+00 28.3 0.00063708 -1173.1240883719 -9.53E-03
60 OT DIIS 0.15E+00 28.3 0.00210265 -1173.1305536616 -6.47E-03
61 OT SD 0.15E+00 28.4 0.00020243 -1172.8235970701 3.07E-01
62 OT SD 0.15E+00 28.3 0.00039202 -1172.8229084595 6.89E-04
63 OT DIIS 0.15E+00 28.4 0.00115791 -1172.8220298002 8.79E-04
64 OT SD 0.15E+00 28.3 0.00018455 -1172.8012301525 2.08E-02
65 OT DIIS 0.15E+00 28.4 0.00025518 -1172.7984049410 2.83E-03
66 OT DIIS 0.15E+00 28.3 0.00032944 -1173.1951672328 -3.97E-01
67 OT DIIS 0.15E+00 28.4 0.00057752 -1173.3191105525 -1.24E-01
68 OT SD 0.15E+00 28.2 0.00092719 -1173.5047121026 -1.86E-01
69 OT DIIS 0.15E+00 28.1 0.00149487 -1173.5253353671 -2.06E-02
70 OT SD 0.15E+00 28.3 0.00017957 -1172.7722368422 7.53E-01
71 OT DIIS 0.15E+00 28.3 0.00018058 -1172.7680514290 4.19E-03
72 OT DIIS 0.15E+00 28.4 0.00018144 -1173.1854767991 -4.17E-01
73 OT DIIS 0.15E+00 28.3 0.00135758 -1174.3866809731 -1.20E+00
74 OT SD 0.15E+00 28.3 0.00033240 -1173.3353365759 1.05E+00
75 OT SD 0.15E+00 28.2 0.00047179 -1173.3435911636 -8.25E-03
76 OT SD 0.15E+00 28.3 0.00074202 -1173.3523354532 -8.74E-03
77 OT DIIS 0.15E+00 28.2 0.00135665 -1173.3604780135 -8.14E-03
78 OT DIIS 0.15E+00 28.2 0.00016358 -1172.6168539490 7.44E-01
79 OT SD 0.15E+00 28.2 0.00026379 -1172.6226030643 -5.75E-03
80 OT SD 0.15E+00 28.2 0.00037978 -1172.6293083486 -6.71E-03
81 OT SD 0.15E+00 28.3 0.00068532 -1172.6367171458 -7.41E-03
82 OT DIIS 0.15E+00 28.1 0.00177499 -1172.6424594861 -5.74E-03
83 OT SD 0.15E+00 28.2 0.00016211 -1173.1724997742 -5.30E-01
84 OT SD 0.15E+00 28.4 0.00018121 -1173.1757706913 -3.27E-03
85 OT SD 0.15E+00 28.3 0.00027801 -1173.1799072002 -4.14E-03
86 OT SD 0.15E+00 28.3 0.00079227 -1173.1844272344 -4.52E-03
87 OT DIIS 0.15E+00 28.3 0.00305619 -1173.1825099631 1.92E-03
88 OT DIIS 0.15E+00 28.3 0.00016569 -1173.1621852316 2.03E-02
89 OT DIIS 0.15E+00 28.3 0.00016868 -1173.1594937552 2.69E-03
90 OT SD 0.15E+00 28.3 0.00018602 -1173.1735383255 -1.40E-02
91 OT SD 0.15E+00 28.2 0.00025162 -1173.1742762827 -7.38E-04
92 OT SD 0.15E+00 28.3 0.00038806 -1173.1757785059 -1.50E-03
93 OT DIIS 0.15E+00 28.2 0.00065876 -1173.1778716879 -2.09E-03
94 OT SD 0.15E+00 28.3 0.00015648 -1173.1585919827 1.93E-02
95 OT SD 0.15E+00 28.2 0.00016564 -1173.1582859445 3.06E-04
96 OT SD 0.15E+00 28.1 0.00018401 -1173.1588742425 -5.88E-04
97 OT SD 0.15E+00 28.3 0.00030301 -1173.1603214377 -1.45E-03
98 OT DIIS 0.15E+00 28.1 0.00094857 -1173.1619262075 -1.60E-03
99 OT DIIS 0.15E+00 28.3 0.00015700 -1173.1615261524 4.00E-04
100 OT SD 0.15E+00 28.3 0.00022350 -1173.1744528174 -1.29E-02
101 OT SD 0.15E+00 28.1 0.00030445 -1173.1780486799 -3.60E-03
102 OT SD 0.15E+00 28.3 0.00049547 -1173.1823242501 -4.28E-03
103 OT SD 0.15E+00 28.3 0.00088714 -1173.1869315598 -4.61E-03
104 OT DIIS 0.15E+00 28.3 0.00197155 -1173.1891857184 -2.25E-03
105 OT SD 0.15E+00 28.3 0.00016423 -1173.1652597980 2.39E-02
106 OT DIIS 0.15E+00 28.1 0.00018087 -1173.1625942471 2.67E-03
107 OT DIIS 0.15E+00 28.3 0.00016325 -1173.1642206396 -1.63E-03
108 OT SD 0.15E+00 28.2 0.00016930 -1173.1713453153 -7.12E-03
109 OT SD 0.15E+00 28.3 0.00018499 -1173.1714973490 -1.52E-04
110 OT SD 0.15E+00 28.3 0.00022630 -1173.1725259975 -1.03E-03
111 OT SD 0.15E+00 28.5 0.00041166 -1173.1743556316 -1.83E-03
112 OT DIIS 0.15E+00 28.3 0.00121774 -1173.1758287260 -1.47E-03
113 OT SD 0.15E+00 28.2 0.00017495 -1173.1648001580 1.10E-02
114 OT SD 0.15E+00 28.3 0.00020802 -1173.1599028398 4.90E-03
115 OT SD 0.15E+00 28.1 0.00029915 -1173.1558515271 4.05E-03
116 OT SD 0.15E+00 28.2 0.00075265 -1173.1522607914 3.59E-03
117 OT DIIS 0.15E+00 28.2 0.00246392 -1173.1441405623 8.12E-03
118 OT DIIS 0.15E+00 28.2 0.00260055 -1174.0604640127 -9.16E-01
119 OT SD 0.15E+00 28.3 0.00053813 -1173.3149143238 7.46E-01
120 OT DIIS 0.15E+00 28.2 0.00080357 -1173.3269518976 -1.20E-02
121 OT DIIS 0.15E+00 28.4 0.00066196 -1173.3647898738 -3.78E-02
122 OT DIIS 0.15E+00 28.4 0.00189766 -1173.8477339742 -4.83E-01
123 OT DIIS 0.15E+00 28.3 0.00175711 -1173.8055756127 4.22E-02
124 OT DIIS 0.15E+00 28.4 0.00207552 -1173.9247104392 -1.19E-01
125 OT DIIS 0.15E+00 28.3 0.00275705 -1174.2027654524 -2.78E-01
126 OT SD 0.15E+00 28.0 0.00029130 -1173.1533831314 1.05E+00
127 OT SD 0.15E+00 28.2 0.00025947 -1173.1537128318 -3.30E-04
128 OT SD 0.15E+00 28.0 0.00033809 -1173.1548621252 -1.15E-03
129 OT DIIS 0.15E+00 28.3 0.00066819 -1173.1565833844 -1.72E-03
130 OT DIIS 0.15E+00 28.3 0.00038520 -1173.1372298746 1.94E-02
131 OT DIIS 0.15E+00 28.4 0.00054680 -1173.1267273257 1.05E-02
132 OT SD 0.15E+00 28.3 0.00033912 -1173.2190497080 -9.23E-02
133 OT DIIS 0.15E+00 28.1 0.00054411 -1173.2301266632 -1.11E-02
134 OT SD 0.15E+00 28.2 0.00037148 -1173.4203323922 -1.90E-01
135 OT DIIS 0.15E+00 28.2 0.00058637 -1173.4393267707 -1.90E-02
136 OT DIIS 0.15E+00 28.2 0.00042225 -1173.5535899496 -1.14E-01
137 OT SD 0.15E+00 28.3 0.00031508 -1173.5992322169 -4.56E-02
138 OT SD 0.15E+00 28.2 0.00042553 -1173.6233813966 -2.41E-02
139 OT SD 0.15E+00 28.3 0.00083280 -1173.6474413390 -2.41E-02
140 OT DIIS 0.15E+00 28.2 0.00182098 -1173.6696842127 -2.22E-02
141 OT DIIS 0.15E+00 28.3 0.00018942 -1173.3703524136 2.99E-01
142 OT DIIS 0.15E+00 28.3 0.00017188 -1173.4290609548 -5.87E-02
143 OT SD 0.15E+00 28.4 0.00017755 -1173.4504012697 -2.13E-02
144 OT SD 0.15E+00 28.4 0.00020932 -1173.4709106960 -2.05E-02
145 OT SD 0.15E+00 28.3 0.00042009 -1173.4919931983 -2.11E-02
146 OT DIIS 0.15E+00 28.3 0.00124844 -1173.5124301673 -2.04E-02
147 OT SD 0.15E+00 28.3 0.00016881 -1173.3869572920 1.25E-01
148 OT DIIS 0.15E+00 28.3 0.00017666 -1173.4049686808 -1.80E-02
149 OT SD 0.15E+00 28.4 0.00027363 -1173.7410351446 -3.36E-01
150 OT SD 0.15E+00 28.2 0.00033481 -1173.7686067205 -2.76E-02
151 OT DIIS 0.15E+00 28.4 0.00061280 -1173.7962476042 -2.76E-02
152 OT DIIS 0.15E+00 28.3 0.00015804 -1173.8614135926 -6.52E-02
153 OT DIIS 0.15E+00 28.2 0.00021569 -1173.9758031250 -1.14E-01
154 OT SD 0.15E+00 28.3 0.00029703 -1174.1948055547 -2.19E-01
155 OT DIIS 0.15E+00 28.2 0.00033227 -1174.2278713568 -3.31E-02
156 OT SD 0.15E+00 28.3 0.00018037 -1174.1634215812 6.44E-02
157 OT SD 0.15E+00 28.3 0.00019404 -1174.1962680010 -3.28E-02
158 OT SD 0.15E+00 28.4 0.00044861 -1174.2292122755 -3.29E-02
159 OT DIIS 0.15E+00 28.3 0.00141983 -1174.2607469558 -3.15E-02
160 OT SD 0.15E+00 28.3 0.00017779 -1174.0879130981 1.73E-01
161 OT SD 0.15E+00 28.3 0.00018540 -1174.1199672255 -3.21E-02
162 OT SD 0.15E+00 28.2 0.00037253 -1174.1521891272 -3.22E-02
163 OT DIIS 0.15E+00 28.3 0.00094036 -1174.1840589923 -3.19E-02
164 OT SD 0.15E+00 28.1 0.00016514 -1174.0855248098 9.85E-02
165 OT DIIS 0.15E+00 28.2 0.00015257 -1174.1175122845 -3.20E-02
166 OT DIIS 0.15E+00 28.2 0.00016242 -1174.1164713730 1.04E-03
167 OT DIIS 0.15E+00 28.4 0.00020418 -1174.4221482508 -3.06E-01
168 OT SD 0.15E+00 28.2 0.00051572 -1175.1007153651 -6.79E-01
169 OT DIIS 0.15E+00 28.3 0.00060492 -1175.1365933819 -3.59E-02
170 OT DIIS 0.15E+00 28.4 0.00016444 -1174.2243627179 9.12E-01
171 OT DIIS 0.15E+00 28.4 0.00015012 -1174.8073379567 -5.83E-01
172 OT SD 0.15E+00 28.3 0.00014306 -1175.0195750755 -2.12E-01
173 OT DIIS 0.15E+00 28.2 0.00015370 -1175.0549465818 -3.54E-02
174 OT SD 0.15E+00 28.2 0.00013996 -1175.0729918561 -1.80E-02
175 OT SD 0.15E+00 28.2 0.00012439 -1175.1083325492 -3.53E-02
176 OT SD 0.15E+00 28.3 0.00014161 -1175.1436347237 -3.53E-02
177 OT DIIS 0.15E+00 28.4 0.00015012 -1175.1789177617 -3.53E-02
178 OT SD 0.15E+00 28.4 0.00015557 -1175.2893082554 -1.10E-01
179 OT SD 0.15E+00 28.3 0.00013456 -1175.3242600274 -3.50E-02
180 OT SD 0.15E+00 28.2 0.00022521 -1175.3590547270 -3.48E-02
181 OT SD 0.15E+00 28.3 0.00056884 -1175.3935547137 -3.45E-02
182 OT DIIS 0.15E+00 28.3 0.00197242 -1175.4243785088 -3.08E-02
183 OT DIIS 0.15E+00 28.3 0.00016057 -1175.0940181841 3.30E-01
184 OT DIIS 0.15E+00 28.2 0.00016011 -1175.1261541899 -3.21E-02
185 OT DIIS 0.15E+00 28.3 0.00014892 -1175.1797554055 -5.36E-02
186 OT SD 0.15E+00 28.1 0.00015943 -1175.3089154161 -1.29E-01
187 OT SD 0.15E+00 28.3 0.00013540 -1175.3437158220 -3.48E-02
188 OT SD 0.15E+00 28.4 0.00020928 -1175.3783483289 -3.46E-02
189 OT DIIS 0.15E+00 28.2 0.00030390 -1175.4128744854 -3.45E-02
190 OT DIIS 0.15E+00 28.1 0.00013756 -1175.3847107694 2.82E-02
191 OT DIIS 0.15E+00 28.3 0.00016717 -1175.6627897683 -2.78E-01
192 OT DIIS 0.15E+00 28.3 0.00015023 -1175.7861537680 -1.23E-01
193 OT SD 0.15E+00 28.3 0.00016128 -1176.0022516770 -2.16E-01
194 OT SD 0.15E+00 28.3 0.00018518 -1176.0340857348 -3.18E-02
195 OT SD 0.15E+00 28.2 0.00050441 -1176.0654911432 -3.14E-02
196 OT DIIS 0.15E+00 28.2 0.00177997 -1176.0941474057 -2.87E-02
197 OT DIIS 0.15E+00 28.3 0.00034801 -1175.4590916880 6.35E-01
198 OT SD 0.15E+00 28.3 0.00014537 -1175.9367465887 -4.78E-01
199 OT SD 0.15E+00 28.3 0.00016671 -1175.9690607360 -3.23E-02
200 OT SD 0.15E+00 28.2 0.00037514 -1176.0011033437 -3.20E-02
201 OT DIIS 0.15E+00 28.3 0.00114538 -1176.0318436172 -3.07E-02
202 OT SD 0.15E+00 28.3 0.00013477 -1175.9671441398 6.47E-02
203 OT SD 0.15E+00 28.3 0.00015263 -1175.9992102428 -3.21E-02
204 OT SD 0.15E+00 28.3 0.00036032 -1176.0310076952 -3.18E-02
205 OT DIIS 0.15E+00 28.3 0.00118758 -1176.0613977340 -3.04E-02
206 OT SD 0.15E+00 28.4 0.00013208 -1176.0043758316 5.70E-02
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220 OT SD 0.15E+00 28.3 0.00013358 -1176.3274722077 -3.08E-02
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227 OT DIIS 0.15E+00 28.3 0.00012435 -1176.4884249183 -3.20E-02
228 OT SD 0.15E+00 28.3 0.00012071 -1176.4877576720 6.67E-04
229 OT SD 0.15E+00 28.4 0.00017659 -1176.5174728579 -2.97E-02
230 OT DIIS 0.15E+00 28.2 0.00029776 -1176.5469510938 -2.95E-02
231 OT DIIS 0.15E+00 28.1 0.00011256 -1176.5197338071 2.72E-02
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235 OT SD 0.15E+00 28.3 0.00011840 -1176.7245767749 -2.85E-02
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237 OT DIIS 0.15E+00 28.2 0.00053765 -1176.7808162827 -2.79E-02
238 OT SD 0.15E+00 28.1 0.00011568 -1176.6438194841 1.37E-01
239 OT DIIS 0.15E+00 28.2 0.00011478 -1176.6726933569 -2.89E-02
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242 OT SD 0.15E+00 28.2 0.00017283 -1176.8481360422 -2.78E-02
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247 OT SD 0.15E+00 28.4 0.00013386 -1176.7723920234 -2.82E-02
248 OT SD 0.15E+00 28.2 0.00019010 -1176.8004411511 -2.80E-02
249 OT SD 0.15E+00 28.3 0.00043165 -1176.8281416196 -2.77E-02
250 OT DIIS 0.15E+00 28.3 0.00116849 -1176.8544363047 -2.63E-02
251 OT SD 0.15E+00 28.0 0.00010789 -1176.7371205610 1.17E-01
252 OT SD 0.15E+00 28.3 0.00010147 -1176.7654152525 -2.83E-02
253 OT SD 0.15E+00 28.4 0.00012750 -1176.7935080107 -2.81E-02
254 OT SD 0.15E+00 28.1 0.00017151 -1176.8214063287 -2.79E-02
255 OT SD 0.15E+00 28.3 0.00035465 -1176.8490099469 -2.76E-02
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258 OT SD 0.15E+00 28.4 0.00009973 -1176.7010288478 -2.87E-02
259 OT SD 0.15E+00 28.3 0.00013233 -1176.7295293797 -2.85E-02
260 OT SD 0.15E+00 28.4 0.00020774 -1176.7578192538 -2.83E-02
261 OT SD 0.15E+00 28.3 0.00053093 -1176.7856751971 -2.79E-02
262 OT DIIS 0.15E+00 28.3 0.00155971 -1176.8111164238 -2.54E-02
263 OT SD 0.15E+00 28.4 0.00010644 -1176.6558907695 1.55E-01
264 OT SD 0.15E+00 28.3 0.00011547 -1176.6846768206 -2.88E-02
265 OT SD 0.15E+00 28.4 0.00025208 -1176.7132128459 -2.85E-02
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267 OT DIIS 0.15E+00 28.3 0.00010235 -1176.6585211119 8.25E-02
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269 OT SD 0.15E+00 28.3 0.00009711 -1176.7410271232 -2.84E-02
270 OT SD 0.15E+00 28.1 0.00012394 -1176.7692143426 -2.82E-02
271 OT SD 0.15E+00 28.4 0.00016517 -1176.7972102517 -2.80E-02
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273 OT DIIS 0.15E+00 28.4 0.00066433 -1176.8521068086 -2.72E-02
274 OT DIIS 0.15E+00 28.3 0.00009668 -1176.5550326649 2.97E-01
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276 OT DIIS 0.15E+00 28.3 0.00008536 -1176.6854750970 -3.15E-02
277 OT DIIS 0.15E+00 28.1 0.00008959 -1176.7861449575 -1.01E-01
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279 OT DIIS 0.15E+00 28.3 0.00010329 -1176.8360312829 -2.77E-02
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283 OT DIIS 0.15E+00 28.2 0.00009377 -1177.5662212849 -5.20E-01
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285 OT SD 0.15E+00 28.2 0.00009839 -1177.6297789643 -2.24E-02
286 OT SD 0.15E+00 28.4 0.00012633 -1177.6519580272 -2.22E-02
287 OT DIIS 0.15E+00 28.3 0.00028639 -1177.6739215304 -2.20E-02
288 OT DIIS 0.15E+00 28.3 0.00007766 -1177.6149286899 5.90E-02
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291 OT DIIS 0.15E+00 28.2 0.00007009 -1177.9009983163 -2.23E-01
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293 OT SD 0.15E+00 28.2 0.00007261 -1178.0538043773 -1.97E-02
294 OT SD 0.15E+00 28.3 0.00007813 -1178.0733604297 -1.96E-02
295 OT SD 0.15E+00 28.3 0.00009610 -1178.0928234627 -1.95E-02
296 OT SD 0.15E+00 28.2 0.00021353 -1178.1121656639 -1.93E-02
297 OT DIIS 0.15E+00 28.3 0.00069918 -1178.1309919434 -1.88E-02
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299 OT SD 0.15E+00 28.3 0.00010572 -1178.4913141379 -1.70E-02
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304 OT DIIS 0.15E+00 28.4 0.00005053 -1179.0993804341 -1.19E-01
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307 OT SD 0.15E+00 28.4 0.00004920 -1179.2963840344 -1.37E-02
308 OT SD 0.15E+00 28.2 0.00005454 -1179.3100573478 -1.37E-02
309 OT SD 0.15E+00 28.4 0.00007639 -1179.3237133769 -1.37E-02
310 OT SD 0.15E+00 28.2 0.00012974 -1179.3373419529 -1.36E-02
311 OT SD 0.15E+00 28.3 0.00025482 -1179.3509035755 -1.36E-02
312 OT DIIS 0.15E+00 28.3 0.00051641 -1179.3642100371 -1.33E-02
313 OT SD 0.15E+00 28.3 0.00004348 -1179.2215797683 1.43E-01
314 OT SD 0.15E+00 28.3 0.00004398 -1179.2353211228 -1.37E-02
315 OT SD 0.15E+00 28.3 0.00004879 -1179.2490460208 -1.37E-02
316 OT SD 0.15E+00 28.3 0.00008071 -1179.2627516077 -1.37E-02
317 OT DIIS 0.15E+00 28.2 0.00024282 -1179.2763953404 -1.36E-02
318 OT SD 0.15E+00 28.3 0.00004321 -1179.2060378598 7.04E-02
319 OT SD 0.15E+00 28.3 0.00004345 -1179.2197902588 -1.38E-02
320 OT SD 0.15E+00 28.4 0.00004460 -1179.2335269763 -1.37E-02
321 OT SD 0.15E+00 28.2 0.00004657 -1179.2472487399 -1.37E-02
322 OT SD 0.15E+00 28.2 0.00005790 -1179.2609554379 -1.37E-02
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324 OT DIIS 0.15E+00 28.3 0.00029736 -1179.2882377112 -1.36E-02
325 OT DIIS 0.15E+00 28.4 0.00004209 -1179.1822713376 1.06E-01
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329 OT SD 0.15E+00 28.2 0.00004651 -1179.2441171453 -1.37E-02
330 OT SD 0.15E+00 28.1 0.00007612 -1179.2578108202 -1.37E-02
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332 OT DIIS 0.15E+00 28.2 0.00083559 -1179.2844783845 -1.30E-02
333 OT SD 0.15E+00 28.4 0.00003936 -1179.0946079216 1.90E-01
334 OT SD 0.15E+00 28.3 0.00004186 -1179.1084441872 -1.38E-02
335 OT SD 0.15E+00 28.1 0.00006414 -1179.1222603729 -1.38E-02
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337 OT DIIS 0.15E+00 28.4 0.00003925 -1179.0848337898 5.12E-02
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339 OT SD 0.15E+00 28.3 0.00004743 -1179.1348364321 -1.38E-02
340 OT DIIS 0.15E+00 28.2 0.00009999 -1179.1486090828 -1.38E-02
341 OT DIIS 0.15E+00 28.1 0.00003946 -1179.1372076802 1.14E-02
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343 OT DIIS 0.15E+00 28.1 0.00003895 -1179.1847911321 -4.05E-02
344 OT DIIS 0.15E+00 28.2 0.00003928 -1179.2093939281 -2.46E-02
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346 OT SD 0.15E+00 28.2 0.00003934 -1179.2649449200 -1.37E-02
347 OT SD 0.15E+00 28.2 0.00004016 -1179.2785908284 -1.36E-02
348 OT SD 0.15E+00 28.2 0.00004086 -1179.2922233016 -1.36E-02
349 OT SD 0.15E+00 28.2 0.00004469 -1179.3058426226 -1.36E-02
350 OT SD 0.15E+00 28.4 0.00007423 -1179.3194459131 -1.36E-02
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352 OT DIIS 0.15E+00 28.4 0.00081219 -1179.3459432602 -1.29E-02
353 OT DIIS 0.15E+00 28.4 0.00003832 -1179.1915265349 1.54E-01
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355 OT SD 0.15E+00 28.2 0.00006111 -1179.2533855141 -1.37E-02
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357 OT DIIS 0.15E+00 28.2 0.00063262 -1179.2802619603 -1.33E-02
358 OT SD 0.15E+00 28.3 0.00003762 -1179.1942123024 8.60E-02
359 OT DIIS 0.15E+00 28.2 0.00003815 -1179.2079229888 -1.37E-02
360 OT DIIS 0.15E+00 28.3 0.00003793 -1179.2209578590 -1.30E-02
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363 OT SD 0.15E+00 28.4 0.00004016 -1179.2588225521 -1.37E-02
364 OT SD 0.15E+00 28.4 0.00005056 -1179.2724695649 -1.36E-02
365 OT SD 0.15E+00 28.4 0.00011998 -1179.2860927181 -1.36E-02
366 OT DIIS 0.15E+00 28.4 0.00040445 -1179.2995579256 -1.35E-02
367 OT SD 0.15E+00 28.3 0.00003828 -1179.2326604316 6.69E-02
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369 OT DIIS 0.15E+00 28.3 0.00006348 -1179.2599858969 -1.37E-02
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371 OT SD 0.15E+00 28.3 0.00004244 -1179.2743995901 -1.36E-02
372 OT SD 0.15E+00 28.3 0.00007612 -1179.2880217862 -1.36E-02
373 OT DIIS 0.15E+00 28.4 0.00024300 -1179.3015822403 -1.36E-02
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378 OT DIIS 0.15E+00 28.4 0.00006837 -1179.2601550099 -1.37E-02
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380 OT SD 0.15E+00 28.4 0.00003816 -1179.2838963574 -1.36E-02
381 OT SD 0.15E+00 28.3 0.00003945 -1179.2975207426 -1.36E-02
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383 OT SD 0.15E+00 28.3 0.00007760 -1179.3247253864 -1.36E-02
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385 OT DIIS 0.15E+00 28.4 0.00082983 -1179.3512032244 -1.29E-02
386 OT DIIS 0.15E+00 28.2 0.00003741 -1179.1983011706 1.53E-01
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391 OT DIIS 0.15E+00 28.2 0.00003737 -1179.2128403363 3.04E-02
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401 OT DIIS 0.15E+00 28.3 0.00003684 -1179.2278323363 1.31E-01
402 OT DIIS 0.15E+00 28.4 0.00003714 -1179.2616554899 -3.38E-02
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409 OT SD 0.15E+00 28.2 0.00003730 -1179.2382987259 1.17E-01
410 OT SD 0.15E+00 28.1 0.00003743 -1179.2519482477 -1.36E-02
411 OT SD 0.15E+00 28.3 0.00003921 -1179.2655836548 -1.36E-02
412 OT SD 0.15E+00 28.4 0.00005197 -1179.2792045636 -1.36E-02
413 OT SD 0.15E+00 28.2 0.00013277 -1179.2927978384 -1.36E-02
414 OT DIIS 0.15E+00 28.3 0.00046547 -1179.3061953753 -1.34E-02
415 OT SD 0.15E+00 28.1 0.00003751 -1179.2862936691 1.99E-02
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417 OT SD 0.15E+00 28.4 0.00007389 -1179.3134887052 -1.36E-02
418 OT DIIS 0.15E+00 28.2 0.00023692 -1179.3270186389 -1.35E-02
419 OT SD 0.15E+00 28.3 0.00003836 -1179.2413298902 8.57E-02
420 OT SD 0.15E+00 28.3 0.00005715 -1179.2549668830 -1.36E-02
421 OT DIIS 0.15E+00 28.2 0.00016382 -1179.2685661417 -1.36E-02
422 OT SD 0.15E+00 28.3 0.00003682 -1179.2356489390 3.29E-02
423 OT DIIS 0.15E+00 28.5 0.00003722 -1179.2492716824 -1.36E-02
424 OT SD 0.15E+00 28.4 0.00003673 -1179.2506243624 -1.35E-03
425 OT DIIS 0.15E+00 28.4 0.00003714 -1179.2642339966 -1.36E-02
426 OT DIIS 0.15E+00 28.3 0.00003669 -1179.2680219151 -3.79E-03
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428 OT SD 0.15E+00 28.3 0.00003706 -1179.3081909559 -1.36E-02
429 OT SD 0.15E+00 28.4 0.00003736 -1179.3217455792 -1.36E-02
430 OT SD 0.15E+00 28.3 0.00003768 -1179.3352880164 -1.35E-02
431 OT SD 0.15E+00 28.3 0.00003809 -1179.3488184962 -1.35E-02
432 OT SD 0.15E+00 28.3 0.00003903 -1179.3623373165 -1.35E-02
433 OT DIIS 0.15E+00 28.2 0.00004446 -1179.3758441338 -1.35E-02
434 OT DIIS 0.15E+00 28.1 0.00003451 -1179.4084955961 -3.27E-02
435 OT DIIS 0.15E+00 28.2 0.00003446 -1179.4506420264 -4.21E-02
436 OT DIIS 0.15E+00 28.2 0.00003435 -1179.5087392904 -5.81E-02
437 OT SD 0.15E+00 28.3 0.00003464 -1179.5171905005 -8.45E-03
438 OT SD 0.15E+00 28.2 0.00003511 -1179.5305436622 -1.34E-02
439 OT SD 0.15E+00 28.3 0.00003596 -1179.5438854464 -1.33E-02
440 OT SD 0.15E+00 28.4 0.00004370 -1179.5572157736 -1.33E-02
441 OT SD 0.15E+00 28.3 0.00009930 -1179.5705285574 -1.33E-02
442 OT DIIS 0.15E+00 28.3 0.00033935 -1179.5837298845 -1.32E-02
443 OT DIIS 0.15E+00 28.4 0.00003434 -1179.3554455062 2.28E-01
444 OT SD 0.15E+00 28.3 0.00003392 -1179.3600012351 -4.56E-03
445 OT SD 0.15E+00 28.3 0.00003487 -1179.3734597026 -1.35E-02
446 OT SD 0.15E+00 28.3 0.00004150 -1179.3869049111 -1.34E-02
447 OT SD 0.15E+00 28.3 0.00008906 -1179.4003319469 -1.34E-02
448 OT DIIS 0.15E+00 28.3 0.00030371 -1179.4136710427 -1.33E-02
449 OT DIIS 0.15E+00 28.3 0.00003425 -1179.4035334365 1.01E-02
450 OT DIIS 0.15E+00 28.3 0.00003415 -1179.4151441186 -1.16E-02
451 OT DIIS 0.15E+00 28.4 0.00003418 -1179.4154182777 -2.74E-04
452 OT DIIS 0.15E+00 28.2 0.00003434 -1179.4225158467 -7.10E-03
453 OT DIIS 0.15E+00 28.1 0.00003423 -1179.4831237294 -6.06E-02
454 OT DIIS 0.15E+00 28.3 0.00003410 -1179.5086373935 -2.55E-02
455 OT SD 0.15E+00 28.2 0.00003412 -1179.5119072042 -3.27E-03
456 OT SD 0.15E+00 28.2 0.00003464 -1179.5252452092 -1.33E-02
457 OT SD 0.15E+00 28.3 0.00003588 -1179.5385718833 -1.33E-02
458 OT SD 0.15E+00 28.2 0.00004334 -1179.5518874719 -1.33E-02
459 OT SD 0.15E+00 28.2 0.00008715 -1179.5651872014 -1.33E-02
460 OT DIIS 0.15E+00 28.2 0.00027662 -1179.5784103770 -1.32E-02
461 OT SD 0.15E+00 28.2 0.00003360 -1179.4275637318 1.51E-01
462 OT SD 0.15E+00 28.2 0.00003397 -1179.4409645861 -1.34E-02
463 OT SD 0.15E+00 28.4 0.00003474 -1179.4543528891 -1.34E-02
464 OT SD 0.15E+00 28.3 0.00003828 -1179.4677294656 -1.34E-02
465 OT SD 0.15E+00 28.3 0.00006960 -1179.4810923542 -1.34E-02
466 OT DIIS 0.15E+00 28.0 0.00022133 -1179.4944016821 -1.33E-02
467 OT SD 0.15E+00 28.3 0.00003400 -1179.4786465719 1.58E-02
468 OT SD 0.15E+00 28.3 0.00003448 -1179.4920059222 -1.34E-02
469 OT DIIS 0.15E+00 28.2 0.00003802 -1179.5053537510 -1.33E-02
470 OT SD 0.15E+00 28.4 0.00003383 -1179.5612257656 -5.59E-02
471 OT SD 0.15E+00 28.2 0.00003604 -1179.5745187091 -1.33E-02
472 OT SD 0.15E+00 28.1 0.00005476 -1179.5877986601 -1.33E-02
473 OT SD 0.15E+00 28.2 0.00015942 -1179.6010478103 -1.32E-02
474 OT DIIS 0.15E+00 28.2 0.00056540 -1179.6140041914 -1.30E-02
475 OT SD 0.15E+00 28.2 0.00003366 -1179.4855622813 1.28E-01
476 OT SD 0.15E+00 28.2 0.00003404 -1179.4989135332 -1.34E-02
477 OT SD 0.15E+00 28.3 0.00003493 -1179.5122531668 -1.33E-02
478 OT SD 0.15E+00 28.2 0.00003926 -1179.5255815168 -1.33E-02
479 OT SD 0.15E+00 28.2 0.00007377 -1179.5388961904 -1.33E-02
480 OT DIIS 0.15E+00 28.3 0.00023383 -1179.5521524081 -1.33E-02
481 OT DIIS 0.15E+00 28.4 0.00003379 -1179.4755685682 7.66E-02
482 OT SD 0.15E+00 28.4 0.00003378 -1179.4795471641 -3.98E-03
483 OT SD 0.15E+00 28.3 0.00003411 -1179.4929023432 -1.34E-02
484 OT SD 0.15E+00 28.2 0.00003475 -1179.5062461673 -1.33E-02
485 OT SD 0.15E+00 28.3 0.00003658 -1179.5195790782 -1.33E-02
486 OT SD 0.15E+00 28.3 0.00005085 -1179.5329003418 -1.33E-02
487 OT SD 0.15E+00 28.1 0.00012749 -1179.5461984764 -1.33E-02
488 OT DIIS 0.15E+00 28.3 0.00043277 -1179.5593220513 -1.31E-02
489 OT DIIS 0.15E+00 28.2 0.00003383 -1179.4782826429 8.10E-02
490 OT SD 0.15E+00 28.3 0.00003400 -1179.4897774003 -1.15E-02
491 OT SD 0.15E+00 28.3 0.00003788 -1179.5031225869 -1.33E-02
492 OT SD 0.15E+00 28.3 0.00007002 -1179.5164536139 -1.33E-02
493 OT DIIS 0.15E+00 28.3 0.00022472 -1179.5297296707 -1.33E-02
494 OT SD 0.15E+00 28.3 0.00003354 -1179.4493111924 8.04E-02
495 OT SD 0.15E+00 28.3 0.00003426 -1179.4626829346 -1.34E-02
496 OT SD 0.15E+00 28.4 0.00003892 -1179.4760427321 -1.34E-02
497 OT DIIS 0.15E+00 28.3 0.00007527 -1179.4893872226 -1.33E-02
498 OT SD 0.15E+00 28.3 0.00003366 -1179.4907100984 -1.32E-03
499 OT SD 0.15E+00 28.4 0.00003405 -1179.5040473550 -1.33E-02
500 OT SD 0.15E+00 28.3 0.00003570 -1179.5173735014 -1.33E-02
Leaving inner SCF loop after reaching 500 steps.
Electronic density on regular grids: -163.9206569674 0.0793430326
Core density on regular grids: 163.9999999967 -0.0000000033
Total charge density on r-space grids: 0.0793430294
Total charge density g-space grids: 0.0793430294
Overlap energy of the core charge distribution: 0.00000061808863
Self energy of the core charge distribution: -3148.42950424827541
Core Hamiltonian energy: 652.13951276262469
Hartree energy: 1432.95443703422870
Exchange-correlation energy: -116.19810879127259
Dispersion energy: -0.03033984531859
DFT+U energy: 0.04662896849238
Total energy: -1179.51737350143230
outer SCF iter = 5 RMS gradient = 0.36E-04 energy = -1179.5173735014
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.05000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 56.7 0.00128189 -1179.5306878481 -1.33E-02
2 OT DIIS 0.15E+00 28.4 0.00127374 -1179.0925740663 4.38E-01
3 OT DIIS 0.15E+00 28.4 0.00127921 -1178.7180144734 3.75E-01
4 OT SD 0.15E+00 28.3 0.00127974 -1178.2552332456 4.63E-01
5 OT DIIS 0.15E+00 28.3 0.00129193 -1177.8309086683 4.24E-01
6 OT DIIS 0.15E+00 28.4 0.00129102 -1177.3006812369 5.30E-01
7 OT DIIS 0.15E+00 28.2 0.00123387 -1172.3767144125 4.92E+00
8 OT DIIS 0.15E+00 28.3 0.00114942 -1170.2469553513 2.13E+00
9 OT DIIS 0.15E+00 28.3 0.00111238 -1168.7804104249 1.47E+00
10 OT DIIS 0.15E+00 28.4 0.00105428 -1168.7291187431 5.13E-02
11 OT DIIS 0.15E+00 28.2 0.00124419 -1169.6016722097 -8.73E-01
12 OT DIIS 0.15E+00 28.3 0.00103647 -1169.3295283419 2.72E-01
13 OT DIIS 0.15E+00 28.4 0.00091184 -1169.8117052715 -4.82E-01
14 OT DIIS 0.15E+00 28.3 0.00103108 -1171.6180190438 -1.81E+00
15 OT DIIS 0.15E+00 28.4 0.00131704 -1170.7222590592 8.96E-01
16 OT DIIS 0.15E+00 28.3 0.00081421 -1172.4191331846 -1.70E+00
17 OT DIIS 0.15E+00 28.4 0.00078126 -1172.9645554217 -5.45E-01
18 OT DIIS 0.15E+00 28.4 0.00074980 -1173.8826203851 -9.18E-01
19 OT DIIS 0.15E+00 28.3 0.00075380 -1175.5446748030 -1.66E+00
20 OT DIIS 0.15E+00 28.3 0.00072042 -1175.9878841617 -4.43E-01
21 OT DIIS 0.15E+00 28.4 0.00071770 -1176.5696213635 -5.82E-01
22 OT DIIS 0.15E+00 28.4 0.00073277 -1176.7168161701 -1.47E-01
23 OT SD 0.15E+00 28.4 0.00071667 -1177.1865083664 -4.70E-01
24 OT SD 0.15E+00 28.3 0.00071871 -1177.2911292865 -1.05E-01
25 OT SD 0.15E+00 28.3 0.00072200 -1177.3950894397 -1.04E-01
26 OT SD 0.15E+00 28.4 0.00072569 -1177.4983853438 -1.03E-01
27 OT SD 0.15E+00 28.2 0.00072945 -1177.6010141588 -1.03E-01
28 OT SD 0.15E+00 28.2 0.00073317 -1177.7029742945 -1.02E-01
29 OT SD 0.15E+00 28.4 0.00073679 -1177.8042649110 -1.01E-01
30 OT SD 0.15E+00 28.4 0.00074032 -1177.9048854861 -1.01E-01
31 OT SD 0.15E+00 28.4 0.00074375 -1178.0048355883 -1.00E-01
32 OT SD 0.15E+00 28.3 0.00074711 -1178.1041147831 -9.93E-02
33 OT SD 0.15E+00 28.4 0.00075042 -1178.2027226187 -9.86E-02
34 OT SD 0.15E+00 28.4 0.00075369 -1178.3006586467 -9.79E-02
35 OT SD 0.15E+00 28.4 0.00075694 -1178.3979224487 -9.73E-02
36 OT SD 0.15E+00 28.2 0.00076019 -1178.4945136712 -9.66E-02
37 OT SD 0.15E+00 28.4 0.00076347 -1178.5904320581 -9.59E-02
38 OT SD 0.15E+00 28.3 0.00076678 -1178.6856774778 -9.52E-02
39 OT SD 0.15E+00 28.3 0.00077015 -1178.7802499472 -9.46E-02
40 OT SD 0.15E+00 28.3 0.00077359 -1178.8741496407 -9.39E-02
41 OT SD 0.15E+00 28.3 0.00077711 -1178.9673769131 -9.32E-02
42 OT SD 0.15E+00 28.4 0.00078073 -1179.0599323040 -9.26E-02
43 OT SD 0.15E+00 28.3 0.00078447 -1179.1518165464 -9.19E-02
44 OT SD 0.15E+00 28.3 0.00078833 -1179.2430305794 -9.12E-02
45 OT SD 0.15E+00 28.4 0.00079233 -1179.3335755468 -9.05E-02
46 OT SD 0.15E+00 28.3 0.00079648 -1179.4234528058 -8.99E-02
47 OT SD 0.15E+00 28.3 0.00080080 -1179.5126639216 -8.92E-02
48 OT SD 0.15E+00 28.3 0.00080529 -1179.6012106894 -8.85E-02
49 OT SD 0.15E+00 28.4 0.00080998 -1179.6890951170 -8.79E-02
50 OT SD 0.15E+00 28.3 0.00081487 -1179.7763194504 -8.72E-02
51 OT SD 0.15E+00 28.4 0.00081998 -1179.8628861556 -8.66E-02
52 OT SD 0.15E+00 28.3 0.00082533 -1179.9487979400 -8.59E-02
53 OT SD 0.15E+00 28.2 0.00083091 -1180.0340577480 -8.53E-02
54 OT SD 0.15E+00 28.5 0.00083676 -1180.1186687775 -8.46E-02
55 OT SD 0.15E+00 28.4 0.00084288 -1180.2026344715 -8.40E-02
56 OT SD 0.15E+00 28.3 0.00084928 -1180.2859585398 -8.33E-02
57 OT SD 0.15E+00 28.4 0.00085599 -1180.3686449598 -8.27E-02
58 OT SD 0.15E+00 28.4 0.00086302 -1180.4506979931 -8.21E-02
59 OT SD 0.15E+00 28.4 0.00087039 -1180.5321221884 -8.14E-02
60 OT SD 0.15E+00 28.3 0.00087810 -1180.6129224036 -8.08E-02
61 OT SD 0.15E+00 28.4 0.00088619 -1180.6931038129 -8.02E-02
62 OT SD 0.15E+00 28.5 0.00089467 -1180.7726719289 -7.96E-02
63 OT SD 0.15E+00 28.4 0.00090355 -1180.8516326232 -7.90E-02
64 OT SD 0.15E+00 28.3 0.00091286 -1180.9299921396 -7.84E-02
65 OT SD 0.15E+00 28.3 0.00092263 -1181.0077571290 -7.78E-02
66 OT SD 0.15E+00 28.3 0.00093286 -1181.0849346661 -7.72E-02
67 OT SD 0.15E+00 28.4 0.00094359 -1181.1615322845 -7.66E-02
68 OT SD 0.15E+00 28.4 0.00095484 -1181.2375580117 -7.60E-02
69 OT SD 0.15E+00 28.2 0.00096664 -1181.3130204016 -7.55E-02
70 OT SD 0.15E+00 28.5 0.00097901 -1181.3879285828 -7.49E-02
71 OT SD 0.15E+00 28.4 0.00099198 -1181.4622923058 -7.44E-02
72 OT SD 0.15E+00 28.4 0.00100559 -1181.5361219897 -7.38E-02
73 OT SD 0.15E+00 28.4 0.00101986 -1181.6094287897 -7.33E-02
74 OT SD 0.15E+00 28.2 0.00103484 -1181.6822246609 -7.28E-02
75 OT SD 0.15E+00 28.3 0.00105055 -1181.7545224336 -7.23E-02
76 OT SD 0.15E+00 28.4 0.00106704 -1181.8263358990 -7.18E-02
77 OT SD 0.15E+00 28.4 0.00108435 -1181.8976799062 -7.13E-02
78 OT SD 0.15E+00 28.4 0.00110253 -1181.9685704657 -7.09E-02
79 OT SD 0.15E+00 28.3 0.00112162 -1182.0390248752 -7.05E-02
80 OT SD 0.15E+00 28.4 0.00114168 -1182.1090618547 -7.00E-02
81 OT SD 0.15E+00 28.3 0.00116275 -1182.1787016988 -6.96E-02
82 OT SD 0.15E+00 28.5 0.00118491 -1182.2479664596 -6.93E-02
83 OT SD 0.15E+00 28.6 0.00120821 -1182.3168801425 -6.89E-02
84 OT SD 0.15E+00 28.4 0.00123273 -1182.3854689283 -6.86E-02
85 OT SD 0.15E+00 28.4 0.00125853 -1182.4537614349 -6.83E-02
86 OT SD 0.15E+00 28.3 0.00128571 -1182.5217890219 -6.80E-02
87 OT SD 0.15E+00 28.3 0.00131434 -1182.5895861122 -6.78E-02
88 OT SD 0.15E+00 28.2 0.00134453 -1182.6571905842 -6.76E-02
89 OT SD 0.15E+00 28.4 0.00137638 -1182.7246442135 -6.75E-02
90 OT SD 0.15E+00 28.4 0.00141000 -1182.7919931782 -6.73E-02
91 OT SD 0.15E+00 28.4 0.00144552 -1182.8592886509 -6.73E-02
92 OT SD 0.15E+00 28.4 0.00148307 -1182.9265874705 -6.73E-02
93 OT SD 0.15E+00 28.4 0.00152280 -1182.9939529201 -6.74E-02
94 OT SD 0.15E+00 28.4 0.00156487 -1183.0614556304 -6.75E-02
95 OT SD 0.15E+00 28.4 0.00160947 -1183.1291746390 -6.77E-02
96 OT SD 0.15E+00 28.3 0.00165678 -1183.1971986064 -6.80E-02
97 OT SD 0.15E+00 28.4 0.00170702 -1183.2656272370 -6.84E-02
98 OT SD 0.15E+00 28.4 0.00176044 -1183.3345729471 -6.89E-02
99 OT SD 0.15E+00 28.2 0.00181729 -1183.4041628141 -6.96E-02
100 OT SD 0.15E+00 28.4 0.00187786 -1183.4745408521 -7.04E-02
101 OT SD 0.15E+00 28.5 0.00194247 -1183.5458706893 -7.13E-02
102 OT SD 0.15E+00 28.4 0.00201147 -1183.6183387139 -7.25E-02
103 OT SD 0.15E+00 28.5 0.00208525 -1183.6921577675 -7.38E-02
104 OT SD 0.15E+00 28.4 0.00216424 -1183.7675714892 -7.54E-02
105 OT SD 0.15E+00 28.5 0.00224890 -1183.8448594359 -7.73E-02
106 OT SD 0.15E+00 28.3 0.00233976 -1183.9243430725 -7.95E-02
107 OT SD 0.15E+00 28.3 0.00243737 -1184.0063928133 -8.20E-02
108 OT SD 0.15E+00 28.3 0.00254236 -1184.0914362365 -8.50E-02
109 OT SD 0.15E+00 28.4 0.00265539 -1184.1799676298 -8.85E-02
110 OT SD 0.15E+00 28.4 0.00277716 -1184.2725589946 -9.26E-02
111 OT SD 0.15E+00 28.4 0.00290843 -1184.3698725933 -9.73E-02
112 OT SD 0.15E+00 28.4 0.00304998 -1184.4726750072 -1.03E-01
113 OT SD 0.15E+00 28.4 0.00320259 -1184.5818525447 -1.09E-01
114 OT SD 0.15E+00 28.4 0.00336701 -1184.6984275147 -1.17E-01
115 OT SD 0.15E+00 28.3 0.00354394 -1184.8235744485 -1.25E-01
116 OT SD 0.15E+00 28.3 0.00373391 -1184.9586346808 -1.35E-01
117 OT SD 0.15E+00 28.5 0.00393724 -1185.1051267654 -1.46E-01
118 OT SD 0.15E+00 28.4 0.00415385 -1185.2647488494 -1.60E-01
119 OT SD 0.15E+00 28.4 0.00438319 -1185.4393675730 -1.75E-01
120 OT SD 0.15E+00 28.4 0.00462398 -1185.6309862642 -1.92E-01
121 OT SD 0.15E+00 28.4 0.00487402 -1185.8416836236 -2.11E-01
122 OT SD 0.15E+00 28.5 0.00513001 -1186.0735137427 -2.32E-01
123 OT SD 0.15E+00 28.5 0.00538736 -1186.3283600935 -2.55E-01
124 OT SD 0.15E+00 28.4 0.00564017 -1186.6077421257 -2.79E-01
125 OT SD 0.15E+00 28.6 0.00588135 -1186.9125841037 -3.05E-01
126 OT SD 0.15E+00 28.4 0.00610297 -1187.2429718995 -3.30E-01
127 OT SD 0.15E+00 28.5 0.00629692 -1187.5979403564 -3.55E-01
128 OT SD 0.15E+00 28.4 0.00645569 -1187.9753442990 -3.77E-01
129 OT SD 0.15E+00 28.3 0.00657318 -1188.3718605751 -3.97E-01
130 OT SD 0.15E+00 28.4 0.00664538 -1188.7831420356 -4.11E-01
131 OT SD 0.15E+00 28.5 0.00667060 -1189.2041041873 -4.21E-01
132 OT SD 0.15E+00 28.4 0.00664943 -1189.6292897059 -4.25E-01
133 OT SD 0.15E+00 28.4 0.00658439 -1190.0532441472 -4.24E-01
134 OT SD 0.15E+00 28.5 0.00647958 -1190.4708513401 -4.18E-01
135 OT SD 0.15E+00 28.3 0.00634033 -1190.8776035243 -4.07E-01
136 OT SD 0.15E+00 28.4 0.00617294 -1191.2697990863 -3.92E-01
137 OT SD 0.15E+00 28.4 0.00598432 -1191.6446632562 -3.75E-01
138 OT SD 0.15E+00 28.4 0.00578153 -1192.0003843705 -3.56E-01
139 OT SD 0.15E+00 28.5 0.00557127 -1192.3360631633 -3.36E-01
140 OT SD 0.15E+00 28.4 0.00535940 -1192.6515869962 -3.16E-01
141 OT SD 0.15E+00 28.4 0.00515059 -1192.9474563216 -2.96E-01
142 OT SD 0.15E+00 28.3 0.00494826 -1193.2245973911 -2.77E-01
143 OT SD 0.15E+00 28.3 0.00475464 -1193.4841906670 -2.60E-01
144 OT SD 0.15E+00 28.4 0.00457098 -1193.7275328135 -2.43E-01
145 OT SD 0.15E+00 28.5 0.00439780 -1193.9559378102 -2.28E-01
146 OT DIIS 0.15E+00 28.5 0.00423511 -1194.1706738393 -2.15E-01
147 OT SD 0.15E+00 28.5 0.01458620 -1193.0295211844 1.14E+00
148 OT DIIS 0.15E+00 28.4 0.01007229 -1194.7177046215 -1.69E+00
149 OT DIIS 0.15E+00 28.5 0.01156590 -1195.0527221647 -3.35E-01
150 OT SD 0.15E+00 28.3 0.00895873 -1195.2547799866 -2.02E-01
151 OT DIIS 0.15E+00 28.4 0.00595420 -1195.9008223423 -6.46E-01
152 OT SD 0.15E+00 28.4 0.00226956 -1196.5056949194 -6.05E-01
153 OT DIIS 0.15E+00 28.4 0.00217650 -1196.5838219665 -7.81E-02
154 OT SD 0.15E+00 28.4 0.00213211 -1196.5975876149 -1.38E-02
155 OT DIIS 0.15E+00 28.4 0.00199313 -1196.6674194230 -6.98E-02
156 OT DIIS 0.15E+00 28.3 0.00232023 -1196.8957475906 -2.28E-01
157 OT DIIS 0.15E+00 28.4 0.00192008 -1197.0106823840 -1.15E-01
158 OT SD 0.15E+00 28.4 0.00190536 -1197.0383555630 -2.77E-02
159 OT DIIS 0.15E+00 28.4 0.00189608 -1197.0947141164 -5.64E-02
160 OT DIIS 0.15E+00 28.4 0.00189433 -1197.2071966809 -1.12E-01
161 OT DIIS 0.15E+00 28.4 0.00186419 -1197.2511033872 -4.39E-02
162 OT SD 0.15E+00 28.4 0.00185958 -1197.3939492062 -1.43E-01
163 OT SD 0.15E+00 28.4 0.00185955 -1197.4442975141 -5.03E-02
164 OT SD 0.15E+00 28.3 0.00186148 -1197.4939766566 -4.97E-02
165 OT SD 0.15E+00 28.3 0.00186435 -1197.5430726128 -4.91E-02
166 OT SD 0.15E+00 28.3 0.00186791 -1197.5916374657 -4.86E-02
167 OT SD 0.15E+00 28.5 0.00187205 -1197.6397111711 -4.81E-02
168 OT SD 0.15E+00 28.5 0.00187672 -1197.6873277762 -4.76E-02
169 OT SD 0.15E+00 28.3 0.00188189 -1197.7345178399 -4.72E-02
170 OT SD 0.15E+00 28.4 0.00188754 -1197.7813096066 -4.68E-02
171 OT SD 0.15E+00 28.5 0.00189364 -1197.8277297056 -4.64E-02
172 OT SD 0.15E+00 28.3 0.00190019 -1197.8738036064 -4.61E-02
173 OT SD 0.15E+00 28.4 0.00190717 -1197.9195559345 -4.58E-02
174 OT SD 0.15E+00 28.2 0.00191457 -1197.9650107153 -4.55E-02
175 OT SD 0.15E+00 28.5 0.00192238 -1198.0101915506 -4.52E-02
176 OT SD 0.15E+00 28.5 0.00193060 -1198.0551217639 -4.49E-02
177 OT SD 0.15E+00 28.2 0.00193922 -1198.0998245028 -4.47E-02
178 OT SD 0.15E+00 28.4 0.00194824 -1198.1443228230 -4.45E-02
179 OT SD 0.15E+00 28.4 0.00195766 -1198.1886397641 -4.43E-02
180 OT SD 0.15E+00 28.3 0.00196747 -1198.2327983981 -4.42E-02
181 OT SD 0.15E+00 28.4 0.00197768 -1198.2768218727 -4.40E-02
182 OT SD 0.15E+00 28.3 0.00198829 -1198.3207334446 -4.39E-02
183 OT SD 0.15E+00 28.5 0.00199928 -1198.3645565113 -4.38E-02
184 OT SD 0.15E+00 28.3 0.00201067 -1198.4083146253 -4.38E-02
185 OT SD 0.15E+00 28.2 0.00202244 -1198.4520315120 -4.37E-02
186 OT SD 0.15E+00 28.4 0.00203460 -1198.4957310823 -4.37E-02
187 OT SD 0.15E+00 28.4 0.00204716 -1198.5394374400 -4.37E-02
188 OT SD 0.15E+00 28.4 0.00206009 -1198.5831748841 -4.37E-02
189 OT SD 0.15E+00 28.5 0.00207341 -1198.6269679129 -4.38E-02
190 OT SD 0.15E+00 28.3 0.00208711 -1198.6708412203 -4.39E-02
191 OT SD 0.15E+00 28.4 0.00210119 -1198.7148196919 -4.40E-02
192 OT SD 0.15E+00 28.4 0.00211565 -1198.7589283975 -4.41E-02
193 OT SD 0.15E+00 28.2 0.00213047 -1198.8031925814 -4.43E-02
194 OT SD 0.15E+00 28.4 0.00214567 -1198.8476376506 -4.44E-02
195 OT SD 0.15E+00 28.4 0.00216122 -1198.8922891589 -4.47E-02
196 OT SD 0.15E+00 28.3 0.00217713 -1198.9371727900 -4.49E-02
197 OT SD 0.15E+00 28.5 0.00219340 -1198.9823143375 -4.51E-02
198 OT SD 0.15E+00 28.2 0.00221000 -1199.0277396807 -4.54E-02
199 OT SD 0.15E+00 28.5 0.00222694 -1199.0734747597 -4.57E-02
200 OT SD 0.15E+00 28.4 0.00224421 -1199.1195455470 -4.61E-02
201 OT SD 0.15E+00 28.2 0.00226180 -1199.1659780149 -4.64E-02
202 OT SD 0.15E+00 28.6 0.00227970 -1199.2127981013 -4.68E-02
203 OT SD 0.15E+00 28.5 0.00229790 -1199.2600316740 -4.72E-02
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