Dear CP2K Community.
I am running the optimized excited state job for periodic black phosphorus
system, I got this error,* Program received signal SIGSEGV: Segmentation
fault - invalid memory reference*. Do you have any suggestions for
modification, please? I have run some optimized excited state jobs for
isolated systems before, and the jobs were completed smoothly, so I have a
doubt, can CP2K version 2024 run optimized excited state jobs for periodic
systems?(I attach input and output files of periodic BP system for your
reference).
Best regards,
Zac
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DBCSR| CPU Multiplication driver XSMM (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 9
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)
**** **** ****** ** PROGRAM STARTED AT 2024-04-28 17:29:47.621
***** ** *** *** ** PROGRAM STARTED ON cpn-f13-36.core.ccr.buffalo.ed
** **** ****** PROGRAM STARTED BY qin
***** ** ** ** ** PROGRAM PROCESS ID 2553951
**** ** ******* ** PROGRAM STARTED IN /vscratch/grp-ale/qin/test_H
amid_second/excited_state
CP2K| version string: CP2K version 2024.1 (Development Version)
CP2K| source code revision number: git:aa911b9
CP2K| cp2kflags: omp libint fftw3 libxc libgrpp elpa parallel mpi_f08 scalapack
CP2K| cosma xsmm spglib mkl libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Jan 22 02:18:30 PM EST 2024
CP2K| Program compiled on srv-p22-13.cbls.ccr.buffalo.edu
CP2K| Program compiled for local
CP2K| Data directory path /projects/academic/cyberwksp21/SOFTWARE_NEW_ENV/cp
CP2K| Input file name changed_three.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name changed_three
GLOBAL| Run type CELL_OPT
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
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 LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 9
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6448Y
GLOBAL| CPUID 1003
GLOBAL| Compiled for CPUID 0
*** HINT in environment.F:920 :: The compiler target flags (generic) used ***
*** to build this binary cannot exploit all extensions of this CPU model ***
*** (x86_avx512). Consider compiler target flags as part of FCFLAGS and ***
*** CFLAGS (ARCH file). ***
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527869824 527869824 527869824 527869824
MEMORY| MemFree 269952724 269952724 269952724 269952724
MEMORY| Buffers 1008804 1008804 1008804 1008804
MEMORY| Cached 238478476 238478476 238478476 238478476
MEMORY| Slab 2562808 2562808 2562808 2562808
MEMORY| SReclaimable 2062024 2062024 2062024 2062024
MEMORY| MemLikelyFree 511502028 511502028 511502028 511502028
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 62
- Shell sets: 62
- Shells: 310
- Primitive Cartesian functions: 248
- Cartesian basis functions: 868
- Spherical basis functions: 806
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 0
- Non-local part of the GTH pseudopotential: 2
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 128
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
CELL_OPT| Pressure tolerance [bar]: 100.0
CELL_OPT| Keep angles between the cell vectors: NO
CELL_OPT| Keep cell symmetry: NO
CELL_OPT| Constraint: NONE
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: NO
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.378
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 2702.183367
CELL| Vector a [angstrom]: 18.210 0.000 0.000 |a| = 18.209673
CELL| Vector b [angstrom]: 0.000 13.224 0.000 |b| = 13.224436
CELL| Vector c [angstrom]: 0.000 0.000 11.221 |c| = 11.221102
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 XYZ
Number of electrons: 310
Number of occupied orbitals: 155
Number of molecular orbitals: 155
Number of orbital functions: 806
Number of independent orbital functions: 806
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 0.6 0.61496376 -411.7950604926 -4.12E+02
2 Broy./Diag. 0.40E+00 0.8 0.08129748 -406.6078558412 5.19E+00
3 Broy./Diag. 0.40E+00 0.9 0.13915092 -407.8424551563 -1.23E+00
4 Broy./Diag. 0.40E+00 0.9 0.11047241 -408.5702339577 -7.28E-01
5 Broy./Diag. 0.40E+00 0.9 0.01717197 -408.5092101746 6.10E-02
6 Broy./Diag. 0.40E+00 0.9 0.00233574 -408.4048318256 1.04E-01
7 Broy./Diag. 0.40E+00 0.9 0.00084794 -408.3533097935 5.15E-02
8 Broy./Diag. 0.40E+00 0.9 0.00031651 -408.3431505273 1.02E-02
9 Broy./Diag. 0.40E+00 0.9 0.00033885 -408.3526853085 -9.53E-03
10 Broy./Diag. 0.40E+00 0.9 0.00028110 -408.3531556085 -4.70E-04
11 Broy./Diag. 0.40E+00 0.9 0.00038132 -408.3509611494 2.19E-03
12 Broy./Diag. 0.40E+00 0.9 0.00026088 -408.3500104124 9.51E-04
13 Broy./Diag. 0.40E+00 0.9 0.00004854 -408.3498763505 1.34E-04
14 Broy./Diag. 0.40E+00 0.9 0.00002414 -408.3502378774 -3.62E-04
15 Broy./Diag. 0.40E+00 0.9 0.00001222 -408.3504398057 -2.02E-04
16 Broy./Diag. 0.40E+00 0.9 0.00000770 -408.3504494534 -9.65E-06
17 Broy./Diag. 0.40E+00 0.9 0.00000363 -408.3503857150 6.37E-05
18 Broy./Diag. 0.40E+00 0.9 0.00000110 -408.3503168512 6.89E-05
19 Broy./Diag. 0.40E+00 0.9 0.00000083 -408.3502872835 2.96E-05
*** SCF run converged in 19 steps ***
Electronic density on regular grids: -310.0000000000 0.0000000000
Core density on regular grids: 309.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000005
Total charge density g-space grids: -0.0000000005
Overlap energy of the core charge distribution: 0.00000000208921
Self energy of the core charge distribution: -1016.85331918490965
Core Hamiltonian energy: 219.46775597498709
Hartree energy: 492.70586032822962
Exchange-correlation energy: -103.67058440385961
Total energy: -408.35028728346333
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
KERNEL| FULL
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized}
KERNEL| Spin symmetry of excitations Singlet
TDDFPT| Number of states calculated 50
TDDFPT| Number of Davidson iterations 50
TDDFPT| Davidson iteration convergence 0.367E-07
TDDFPT| Max. number of Krylov space vectors 5000
TDDFPT| Molecular Orbitals: Spin AOs Occ Virt Total
TDDFPT| 1 806 155 651 806
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 155 156 0.40761
2 155 157 0.51911
3 154 156 0.68094
4 153 156 0.76072
5 154 157 0.79244
6 153 157 0.87222
7 152 156 0.93515
8 151 156 0.98304
9 152 157 1.04665
10 151 157 1.09454
11 155 158 1.10067
12 150 156 1.15943
13 149 156 1.19539
14 150 157 1.27093
15 149 157 1.30689
16 154 158 1.37400
17 155 159 1.39167
18 155 160 1.39391
19 148 156 1.43739
20 153 158 1.45378
21 147 156 1.47677
22 146 156 1.47841
23 155 161 1.48010
24 155 162 1.48086
25 145 156 1.52521
26 148 157 1.54889
27 144 156 1.55648
28 143 156 1.58678
29 147 157 1.58827
30 146 157 1.58991
31 142 156 1.61858
32 141 156 1.62004
33 152 158 1.62821
34 145 157 1.63671
35 155 163 1.64999
36 140 156 1.65413
37 154 159 1.66500
38 154 160 1.66724
39 144 157 1.66798
40 151 158 1.67609
41 139 156 1.68043
42 138 156 1.68797
43 137 156 1.69121
44 143 157 1.69828
45 136 156 1.71821
46 155 164 1.72278
47 142 157 1.73008
48 141 157 1.73154
49 155 165 1.74183
50 153 159 1.74478
Number of active states: 100905
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
1 33.9 7.6403E-02 0
2 34.3 7.2199E-02 0
3 34.4 2.3006E-03 0
4 34.8 1.0893E-03 0
5 34.8 1.4806E-04 1
6 35.2 2.2051E-06 42
7 35.3 3.8236E-08 49
8 34.4 5.4090E-10 50
------------------------- Restart Davidson iterations -------------------------
9 33.6 4.8572E-16 50
-------------------------------------------------------------------------------
- TDDFPT run converged in 9 iteration(s)
-------------------------------------------------------------------------------
R-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 0.47951 3.4507E-04 9.6857E-05 8.5131E-02 8.51421E-05
TDDFPT| 2 0.61594 -5.0107E+00 6.3035E-01 3.8845E-07 3.84859E-01
TDDFPT| 3 0.77798 2.8664E-04 -2.2311E-04 1.8037E-01 6.20121E-04
TDDFPT| 4 0.83210 2.2048E+00 -2.3901E+00 -6.9090E-06 2.15560E-01
TDDFPT| 5 0.91162 -5.1245E-04 -6.3073E-05 -4.0596E-02 3.68144E-05
TDDFPT| 6 1.00747 -5.8457E+00 -5.5162E-01 -1.3459E-05 8.50975E-01
TDDFPT| 7 1.02273 -2.4484E-03 -2.2093E-04 7.1559E-02 1.28458E-04
TDDFPT| 8 1.11880 6.3384E-01 -3.8488E-02 9.2595E-06 1.10529E-02
TDDFPT| 9 1.12929 -8.9056E+00 -1.5179E-01 -7.9484E-06 2.19492E+00
TDDFPT| 10 1.20425 -4.9958E-01 1.8008E+00 3.3945E-05 1.03041E-01
TDDFPT| 11 1.22764 2.0817E-04 2.9193E-04 -1.1312E-01 3.84835E-04
TDDFPT| 12 1.30931 3.6235E-06 -8.9332E-04 1.5833E-01 8.04107E-04
TDDFPT| 13 1.32103 -7.7861E-01 -1.9666E+00 -5.8943E-05 1.44791E-01
TDDFPT| 14 1.36622 1.8653E+00 3.4764E-01 -2.7131E-06 1.20505E-01
TDDFPT| 15 1.40492 1.2375E-03 1.5128E-04 1.2291E-03 1.05504E-07
TDDFPT| 16 1.40649 -1.1155E+00 -1.6526E-01 -1.6595E-06 4.38191E-02
TDDFPT| 17 1.42149 -2.5421E-05 -1.6483E-05 -7.0345E-02 1.72335E-04
TDDFPT| 18 1.47354 -3.1391E-04 -2.1383E-04 1.8924E-02 1.29340E-05
TDDFPT| 19 1.48675 -2.2619E+00 -1.0492E+00 -1.3004E-05 2.26452E-01
TDDFPT| 20 1.49152 1.3699E-03 5.8231E-04 -1.4836E-02 8.12447E-06
TDDFPT| 21 1.50672 2.1101E-04 9.6715E-05 -1.1653E-03 5.21166E-08
TDDFPT| 22 1.51269 1.6724E+00 4.6128E-02 -6.5316E-07 1.03737E-01
TDDFPT| 23 1.52580 3.8332E+00 1.3917E+00 -6.6840E-06 6.21665E-01
TDDFPT| 24 1.53551 3.5944E-04 1.3565E-04 7.1847E-02 1.94196E-04
TDDFPT| 25 1.55710 2.0582E+00 1.4191E+00 2.5402E-06 2.38428E-01
TDDFPT| 26 1.57358 3.3056E-01 4.4228E-01 3.4562E-06 1.17537E-02
TDDFPT| 27 1.60239 -3.0456E-01 3.8441E-01 -1.3434E-06 9.44263E-03
TDDFPT| 28 1.61217 -1.4712E-04 -3.6963E-05 -9.2091E-03 3.35059E-06
TDDFPT| 29 1.61894 -8.9445E-01 -6.1538E-01 -2.7593E-06 4.67524E-02
TDDFPT| 30 1.62638 2.7152E-05 5.1093E-05 -2.2257E-02 1.97385E-05
TDDFPT| 31 1.65201 -1.3910E-04 -1.8649E-04 3.6254E-03 5.34156E-07
TDDFPT| 32 1.66381 1.7742E-04 4.5299E-06 -5.0045E-02 1.02091E-04
TDDFPT| 33 1.66814 -7.7220E-04 -3.8298E-04 1.9448E-03 1.84932E-07
TDDFPT| 34 1.67185 1.7716E+00 9.9184E-01 1.2873E-05 1.68848E-01
TDDFPT| 35 1.67741 7.9230E-04 1.8979E-04 -3.7229E-02 5.69870E-05
TDDFPT| 36 1.67773 2.2771E-01 -1.1241E-01 5.1538E-06 2.65076E-03
TDDFPT| 37 1.68999 4.1661E-04 3.4821E-04 4.3254E-02 7.74749E-05
TDDFPT| 38 1.69503 -3.2367E-01 -5.4329E-01 1.0493E-05 1.66078E-02
TDDFPT| 39 1.70264 1.7484E-04 -2.7162E-04 2.6420E-02 2.91220E-05
TDDFPT| 40 1.71767 -1.1802E-01 4.5429E-01 -8.0245E-06 9.27088E-03
TDDFPT| 41 1.73244 6.0608E-01 -1.5175E-01 1.8535E-05 1.65685E-02
TDDFPT| 42 1.73452 -1.0506E-03 1.2795E-06 4.0698E-03 7.50773E-07
TDDFPT| 43 1.73786 -1.4104E-04 1.3839E-04 -5.5503E-03 1.31329E-06
TDDFPT| 44 1.74086 4.1865E-01 3.4077E-01 -1.7484E-06 1.24280E-02
TDDFPT| 45 1.74532 7.1217E-04 -1.3159E-04 3.1981E-02 4.37550E-05
TDDFPT| 46 1.75268 -2.1178E+00 1.7073E-01 -4.4375E-07 1.93837E-01
TDDFPT| 47 1.75947 -2.1000E-04 -7.0783E-04 -4.5484E-03 9.15264E-07
TDDFPT| 48 1.76070 -1.3068E-01 -4.5206E-01 4.5200E-05 9.55205E-03
TDDFPT| 49 1.76123 2.0758E-03 5.9076E-04 -2.8859E-02 3.61386E-05
TDDFPT| 50 1.76289 1.2920E+00 7.4532E-01 4.6594E-05 9.60925E-02
TDDFPT : CheckSum = 0.388280E+00
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 0.47951 eV
155 156 -0.986833
149 157 0.067574
150 156 0.056114
153 157 -0.047821
136 156 -0.037435
148 156 -0.035306
154 156 -0.032736
152 157 -0.032656
139 156 -0.023249
152 158 0.020157
155 162 -0.016932
141 156 -0.016684
152 165 -0.016232
126 157 -0.015785
152 161 0.014888
127 156 -0.014573
151 156 -0.014394
144 157 0.013658
153 180 0.013527
142 157 0.013124
121 157 0.012233
140 158 -0.011680
142 158 -0.011662
154 162 0.011430
155 179 -0.010457
2 0.61594 eV
155 157 -0.925267
154 157 -0.343057
152 156 0.101257
150 157 0.062046
155 158 0.037758
149 156 0.029186
153 156 0.028526
151 157 0.024633
127 157 -0.023521
126 156 -0.021200
145 156 0.017523
154 161 0.016583
148 157 -0.015974
124 157 0.015683
150 158 0.013996
138 156 0.011388
155 161 -0.010479
155 172 -0.010108
3 0.77798 eV
154 156 -0.912192
152 157 0.352019
153 157 0.161988
150 156 0.056245
149 157 -0.051720
151 156 -0.036610
126 157 -0.032325
152 158 0.028769
142 157 -0.027345
143 156 -0.027276
148 156 0.026721
136 156 -0.023482
153 158 0.014328
127 156 -0.014308
137 156 0.013631
154 160 0.012565
155 156 0.012223
154 162 -0.011421
154 186 0.011017
4 0.83210 eV
153 156 -0.988857
152 156 0.077770
150 157 0.036028
142 156 -0.030672
154 157 -0.029893
137 157 0.027381
141 157 0.022363
135 156 -0.018418
151 185 -0.017309
126 156 -0.016794
153 164 -0.016356
125 156 0.014566
149 190 0.013901
139 157 -0.013577
147 156 0.012651
145 156 -0.012429
123 156 0.012219
140 156 0.011922
127 157 0.010680
128 162 -0.010631
131 199 -0.010622
149 156 -0.010309
130 162 -0.010287
151 184 -0.010186
5 0.91162 eV
153 157 0.972275
152 157 -0.191075
154 156 0.092403
149 157 0.039592
155 156 -0.037470
145 157 -0.029713
141 156 -0.024998
142 157 0.019073
137 156 -0.018348
148 156 -0.016183
144 157 0.013909
153 158 -0.013901
147 157 0.013859
155 162 -0.012660
154 162 0.010778
127 156 -0.010718
6 1.00747 eV
154 157 0.649825
152 156 -0.586397
155 157 -0.263188
155 158 0.243687
150 157 0.167912
151 157 0.160459
149 156 0.105842
148 157 -0.074487
153 156 -0.058050
145 156 0.045660
154 161 0.044562
143 157 0.037679
155 161 -0.035854
154 158 -0.035795
124 157 0.035356
127 157 -0.032294
138 156 0.027079
140 156 -0.022903
155 172 -0.021856
122 157 -0.017833
136 157 -0.017228
139 157 -0.016094
154 159 -0.015671
148 158 0.015454
154 172 0.015053
130 156 -0.015051
150 158 0.014738
154 171 -0.014397
153 177 -0.014347
154 192 0.013737
154 175 0.013026
115 156 -0.012969
127 158 -0.012418
113 156 0.012071
145 163 -0.011982
154 180 -0.011937
119 157 0.011716
155 165 -0.011631
152 163 0.011515
155 159 0.010987
155 175 -0.010596
148 165 -0.010375
142 156 0.010004
7 1.02273 eV
151 156 -0.990664
152 157 -0.093419
150 156 -0.047899
143 156 -0.030256
139 156 -0.025555
148 156 0.024878
135 157 0.021617
146 156 0.020401
137 156 0.019925
155 156 0.014359
136 156 0.014110
131 156 0.012682
120 157 0.012603
149 157 0.012347
153 157 -0.012150
142 157 -0.011622
147 157 -0.010463
140 157 0.010145
8 1.11880 eV
151 157 -0.933003
155 158 0.287399
152 156 -0.183581
154 157 -0.060133
149 156 0.039095
150 157 0.031571
143 157 -0.030519
135 156 0.025984
137 157 0.019464
139 157 -0.018938
142 156 -0.018852
153 156 -0.018511
148 157 0.018296
154 158 0.015491
126 156 -0.012826
120 156 0.012825
136 157 -0.012214
133 156 0.011639
9 1.12929 eV
155 158 0.901477
152 156 0.299955
151 157 0.206639
150 157 -0.196417
155 157 0.062621
149 156 -0.044210
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154 161 -0.014392
143 157 0.011975
153 156 0.011640
153 163 0.011348
155 159 -0.010474
147 156 0.010421
10 1.20425 eV
149 156 -0.877165
152 156 -0.300912
150 157 0.218624
154 157 -0.206421
154 158 0.117411
155 158 0.089475
151 157 0.080094
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125 156 -0.013479
137 157 0.013441
152 162 -0.011993
138 156 0.011654
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155 175 0.010410
11 1.22764 eV
150 156 0.621061
152 157 -0.574852
149 157 -0.460672
154 156 -0.154042
148 156 0.096711
153 157 -0.072946
143 156 -0.057467
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154 166 -0.010152
12 1.30931 eV
150 156 -0.736718
152 157 -0.395188
149 157 -0.386789
154 156 -0.157010
152 158 0.149648
136 156 -0.141224
143 156 -0.137714
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92 157 -0.010549
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13 1.32103 eV
150 157 -0.677488
149 156 -0.388664
154 158 -0.376547
154 157 0.306734
155 158 -0.163123
155 157 -0.149143
151 157 -0.141755
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96 157 0.010799
108 157 -0.010686
104 157 -0.010583
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153 163 -0.010149
14 1.36622 eV
154 158 -0.775288
150 157 0.549176
152 156 0.225844
149 156 -0.078097
155 159 -0.076519
142 156 0.070224
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140 156 0.055742
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120 156 0.012145
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139 158 -0.011443
155 158 0.011344
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148 158 -0.010157
15 1.40492 eV
155 160 0.852992
149 157 -0.374530
148 156 -0.235130
152 157 0.185559
153 158 -0.085636
154 156 0.074790
152 158 -0.055888
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138 157 -0.015944
120 157 0.012920
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154 186 -0.010625
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16 1.40649 eV
155 159 -0.995785
154 158 0.054193
150 157 -0.048127
155 161 -0.029357
152 156 -0.022162
140 156 -0.012467
155 157 -0.010458
17 1.42149 eV
149 157 -0.528883
155 160 -0.510855
148 156 -0.502794
152 157 0.262169
153 158 -0.201521
155 162 -0.143541
147 157 0.110630
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146 163 -0.010507
153 161 0.010327
138 158 -0.010138
155 186 0.010004
18 1.47354 eV
153 158 0.915079
148 156 -0.383455
155 163 0.062976
145 157 -0.048884
147 157 0.038682
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155 162 0.026591
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138 157 -0.022821
146 156 0.020779
142 157 -0.012424
19 1.48675 eV
155 161 -0.835721
154 158 0.267972
152 156 0.210818
150 157 0.190723
148 157 -0.138231
154 157 0.134021
145 156 -0.131528
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139 157 0.012293
149 173 0.011500
155 178 0.010892
131 157 0.010843
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133 156 0.010112
20 1.49152 eV
155 162 0.893641
148 156 -0.362240
153 158 -0.178579
152 157 -0.089196
149 157 0.083370
143 156 -0.054642
142 157 -0.053666
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126 157 -0.022462
144 157 -0.017499
154 160 0.016227
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135 157 -0.011914
21 1.50672 eV
146 156 0.988453
139 156 0.056784
143 156 0.052697
149 157 0.043413
155 162 -0.042120
134 156 -0.041491
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145 158 -0.013446
149 158 -0.013190
132 157 0.011453
151 162 -0.011025
138 157 0.010402
22 1.51269 eV
147 156 -0.785678
155 161 -0.375718
148 157 0.305897
154 158 -0.170497
152 156 -0.128303
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154 157 -0.116556
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119 157 -0.010891
145 163 -0.010555
151 165 0.010387
148 180 0.010090
23 1.52580 eV
147 156 0.577720
155 161 -0.356986
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152 156 -0.216099
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24 1.53551 eV
148 156 -0.576316
155 162 -0.399667
149 157 0.341012
152 157 -0.255594
153 158 -0.237815
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142 157 -0.199639
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25 1.55710 eV
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26 1.57358 eV
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27 1.60239 eV
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138 156 0.107466
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28 1.61217 eV
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29 1.61894 eV
146 157 -0.832876
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30 1.62638 eV
143 156 -0.658109
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31 1.65201 eV
152 158 0.699640
145 157 -0.529113
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152 165 0.011253
140 157 0.011189
151 156 -0.010118
144 157 0.010085
32 1.66381 eV
155 163 0.867337
145 157 0.389781
152 158 0.180776
139 156 0.138275
141 156 0.115709
136 156 0.103479
144 157 -0.075999
142 157 0.067966
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153 158 -0.041879
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138 157 -0.020351
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146 156 -0.015302
148 156 -0.013764
153 157 0.013384
152 157 0.013215
147 157 -0.012581
135 157 -0.010026
33 1.66814 eV
145 157 -0.591887
155 163 0.422378
152 158 -0.388002
154 160 0.380194
144 157 -0.205240
139 156 -0.196259
136 156 -0.193814
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150 156 -0.014487
142 158 0.013554
148 156 0.013181
152 165 -0.011521
141 156 0.011382
131 156 -0.010503
34 1.67185 eV
142 156 0.724930
143 157 -0.413379
154 159 -0.344521
151 158 -0.219359
135 156 -0.124800
148 157 -0.113132
152 156 -0.112852
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154 157 -0.093424
150 157 -0.088776
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119 157 -0.012345
134 157 0.011721
120 156 -0.011711
153 179 -0.011003
152 177 -0.010400
147 156 -0.010237
35 1.67741 eV
154 160 0.701983
141 156 0.502368
145 157 0.333721
144 157 0.215263
139 156 -0.168053
137 156 -0.136753
155 163 -0.136436
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136 156 0.027947
153 158 0.027367
138 157 0.020839
148 156 0.019545
153 157 0.016067
153 165 0.012708
146 156 0.010994
129 156 -0.010029
36 1.67773 eV
154 159 0.933144
142 156 0.295575
143 157 -0.117283
139 157 -0.072719
137 157 0.052997
150 157 -0.047408
152 156 -0.047044
151 158 -0.040101
136 157 -0.038983
145 156 -0.034909
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153 156 -0.012496
155 159 0.011505
145 163 -0.011304
153 160 0.010509
155 168 0.010472
152 160 0.010353
149 156 0.010102
37 1.68999 eV
141 156 0.461244
154 160 -0.452654
144 157 -0.447900
139 156 -0.329437
137 156 -0.293405
143 156 0.204646
152 158 -0.188694
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145 158 0.012671
152 165 -0.011585
154 170 -0.011451
123 157 -0.010487
142 158 0.010391
128 157 0.010237
124 156 -0.010170
38 1.69503 eV
151 158 -0.925158
140 156 0.265560
142 156 -0.175621
143 157 0.139065
135 156 0.088390
141 157 -0.048119
138 156 -0.045341
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155 165 0.015600
154 157 0.013850
154 158 0.012610
152 156 0.012516
147 156 0.012004
153 162 0.010634
132 156 0.010503
39 1.70264 eV
144 157 0.740226
142 157 -0.383825
154 160 -0.287402
139 156 -0.213618
147 157 0.203531
154 162 -0.171683
155 163 0.141481
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121 157 -0.015961
144 158 -0.015668
146 156 -0.015151
123 157 0.012403
128 157 -0.012159
154 177 -0.011327
133 157 -0.011004
145 158 0.010508
40 1.71767 eV
140 156 -0.755152
141 157 0.312824
138 156 -0.309859
151 158 -0.233448
155 165 -0.192844
143 157 0.174143
142 156 0.142205
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139 157 -0.104703
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146 157 -0.088424
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152 156 0.071514
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150 158 0.069884
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155 175 -0.014973
155 161 0.014549
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143 158 0.014037
154 172 0.013065
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130 156 0.012048
155 158 -0.011887
155 180 -0.011753
151 165 -0.011309
153 169 0.011189
153 164 0.010873
152 182 0.010561
152 162 0.010379
154 159 -0.010234
148 158 0.010043
146 158 -0.010015
41 1.73244 eV
138 156 -0.804166
141 157 -0.476046
136 157 -0.182943
143 157 0.172828
140 156 0.118855
151 158 0.112273
155 165 0.087678
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137 157 0.051114
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151 161 0.014993
146 157 0.012487
126 156 -0.012001
155 168 -0.011883
152 163 0.011552
153 163 0.010682
42 1.73452 eV
155 164 0.967184
137 156 0.169564
142 157 0.148398
140 157 -0.076892
139 156 -0.042454
144 157 -0.038930
141 156 0.032736
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155 163 -0.015864
147 157 -0.014756
153 159 0.014700
135 157 0.014522
154 164 -0.013556
143 156 -0.011315
43 1.73786 eV
139 156 0.631133
137 156 -0.385638
136 156 -0.381850
142 157 -0.320930
140 157 0.278045
155 164 0.172107
154 162 0.162877
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123 157 -0.011295
132 157 0.011095
155 160 -0.011037
142 158 -0.011003
153 165 0.010960
153 161 0.010028
44 1.74086 eV
143 157 -0.595598
141 157 0.420227
138 156 -0.377477
154 161 0.300214
140 156 0.205794
137 157 -0.203448
142 156 -0.201244
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148 157 0.123158
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127 157 -0.011052
152 186 -0.011051
154 175 0.011004
153 156 0.010649
119 157 0.010489
143 158 0.010260
45 1.74532 eV
137 156 0.709942
139 156 0.353546
141 156 0.351244
143 156 0.190442
136 156 -0.182069
142 157 0.173949
155 164 -0.158865
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152 167 -0.011097
144 158 -0.010983
152 171 -0.010913
96 156 -0.010760
154 156 -0.010540
152 180 0.010189
46 1.75268 eV
155 165 0.844619
141 157 0.400216
153 160 -0.231524
135 156 0.200005
138 156 -0.104289
143 157 0.088692
150 158 0.077511
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150 157 -0.017140
154 165 -0.015031
147 156 0.013400
154 157 -0.011737
152 162 -0.011579
125 156 -0.011024
47 1.75947 eV
153 159 -0.956562
154 162 -0.217130
142 157 0.158198
140 157 0.061477
136 156 -0.057949
139 156 0.037750
152 158 -0.026217
143 156 0.021957
135 157 0.020950
153 161 -0.019218
155 166 0.015442
141 156 0.010287
48 1.76070 eV
153 160 -0.860491
141 157 -0.299144
135 156 -0.225674
154 161 0.188971
136 157 0.150321
143 157 -0.138362
140 156 -0.107183
138 156 0.102556
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153 162 0.012653
124 157 0.011792
155 161 0.011466
151 161 -0.011033
154 172 0.010595
127 157 0.010339
49 1.76123 eV
154 162 0.811324
142 157 -0.386686
153 159 -0.279814
136 156 0.203091
140 157 -0.181090
137 156 0.124034
139 156 -0.120032
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155 164 0.021969
135 157 -0.021541
133 157 -0.019320
155 166 -0.017004
138 157 0.016061
126 157 0.010396
150 156 0.010355
50 1.76289 eV
154 161 -0.649477
153 160 -0.422564
155 165 -0.361352
141 157 0.303185
135 156 0.223980
136 157 -0.186680
140 156 0.172931
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154 157 -0.038241
133 156 -0.033391
150 158 -0.031090
154 165 -0.030456
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132 156 0.020763
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149 156 0.019498
127 157 -0.017267
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155 167 -0.013743
153 162 -0.013471
154 172 -0.013293
147 156 0.013236
124 157 -0.013195
150 165 0.011857
143 158 -0.011755
139 158 0.011202
155 161 -0.010435
145 163 -0.010015
-------------------------------------------------------------------------------
!--------------------------- Excited State Energy ----------------------------!
Excitation Energy [Hartree] 0.0176217673
Total Energy [Hartree] -408.3326655162
!-----------------------------------------------------------------------------!
!--------------------------- Excited State Forces ----------------------------!
Iteration Method Restart Stepsize Convergence Time
------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0049419087 0.06
2 PCG F 0.69E-01 0.0002549133 1.21
3 PCG F 0.11E+00 0.0001123431 2.37
4 PCG F 0.14E+00 0.0000621909 3.52
5 PCG F 0.12E+00 0.0000345305 4.68
6 PCG F 0.13E+00 0.0000225516 5.84
7 PCG F 0.12E+00 0.0000109692 7.02
8 PCG F 0.13E+00 0.0000078816 8.18
9 PCG F 0.11E+00 0.0000034542 9.33
10 PCG F 0.13E+00 0.0000018932 10.47
11 PCG F 0.10E+00 0.0000008755 11.62
12 PCG F 0.13E+00 0.0000004518 12.76
13 PCG F 0.12E+00 0.0000002200 13.91
14 PCG F 0.12E+00 0.0000001130 15.06
15 PCG F 0.12E+00 0.0000000457 16.22
16 PCG F 0.14E+00 0.0000000242 17.39
17 PCG F 0.12E+00 0.0000000106 18.56
18 PCG F 0.12E+00 0.0000000050 19.69
19 PCG F 0.10E+00 0.0000000022 20.82
20 PCG F 0.12E+00 0.0000000010 21.97
21 PCG F 0.12E+00 0.0000000005 23.11
22 PCG F 0.13E+00 0.0000000002 24.26
23 PCG F 0.12E+00 0.0000000001 25.41
24 PCG F 0.12E+00 0.0000000001 26.57
The linear solver converged in 24 iterations.
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