Instability in Realtime Propagation since v2.6.0 (was working before)
M. Brehm
brehmin... at googlemail.com
Thu Mar 26 10:47:06 UTC 2015
Dear Community,
while performing some tests, I encountered a problem in performing realtime
propagation with CP2k. A given input file for such a simulation works fine
with version 2.5.0 or earlier, but does no longer converge with version
2.6.0 (and the current trunk).
In more detail:
The attached input file performs a realtime propagation of some organic
molecule (non-periodic system) with an electric field applied in the first
step, starting from a SCF wavefunction which is optimized in the beginning
of the run (to very high accuracy).
In order to make sure that I did not miscompile CP2k, I used the statically
linked precompiled executables ("sopt") from the homepage for this test.
Attached you find the log files from version 2.5.0 and version 2.6.0. In
2.5.0 (and prior), the realtime propagation runs fine. Starting from
version 2.6.0, already the fifth propagation step does not converge, and
the simulation stops.
The suggested approaches to handle this issue (reduce the propagation time
step, increase the max. number of cycles, change EPS_ITER) all do not cure
it. The simulation runs slightly longer then, but finally always reaches a
point where no convergence can be achieved. This means the new versions
cannot be used at all to perform these calculations, not even with a tiny
propagation time step and so on...
I have several (self-compiled) CP2k versions on my machine here, and I
checked them all. The last version which is working for me is r13642, which
is almost identical to 2.5.0 (appeared in the end of Feb 2014). Other
versions I tried are r14009, r14394, and r15164, and they all show the
problem. So this issue was introduced between February and May 2014.
For the moment I have to use the old 2.5.0 to perform my calculations.
However, it would be very nice if this could be investigated and fixed in
the trunk. Or is there a (somehow hidden) parameter which I missed to
modify, which could make these problems go away?
Best regards,
Martin
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&GLOBAL
PROJECT_NAME pNitrothiophenol_RTP_0_1
RUN_TYPE RT_PROPAGATION
PRINT_LEVEL LOW
&END
&FORCE_EVAL
&DFT
&SCF
MAX_SCF 500
EPS_SCF 1.0E-10
&MIXING
ALPHA 0.3
&END
EPS_DIIS 1.0E-3
MAX_DIIS 20
&END
&QS
EPS_DEFAULT 1.0E-20
&END
&XC
&XC_FUNCTIONAL PBE
&END
&XC_GRID
XC_SMOOTH_RHO NN10
XC_DERIV SPLINE2_SMOOTH
&END
&END
&POISSON
POISSON_SOLVER WAVELET
PERIODIC NONE
&END
&REAL_TIME_PROPAGATION
INITIAL_WFN SCF_WFN
EPS_ITER 1.0E-8
MAX_ITER 50
&END
&EFIELD
ENVELOP CONSTANT
INTENSITY 1.0E8
POLARISATION 0.859311 0.511454 0
WAVELENGTH 1.0E99
&CONSTANT_ENV
START_STEP 1
END_STEP 1
&END
&END
&PRINT
&MOMENTS
REFERENCE COM
PERIODIC .FALSE.
&END
&END
&END
&SUBSYS
&CELL
ABC 12.5 12.5 12.5
PERIODIC NONE
&END
&COORD
C 6.256773 7.571077 6.250000
C 7.479671 6.866019 6.250000
N 8.747711 7.621795 6.250000
O 9.816658 6.966674 6.250000
O 8.679950 8.873467 6.250000
C 7.517432 5.454532 6.250000
C 6.309427 4.737786 6.250000
C 5.063885 5.428164 6.250000
S 3.589585 4.449211 6.250000
C 5.049622 6.851280 6.250000
H 6.269639 8.672960 6.250000
H 8.492669 4.941549 6.250000
H 6.330149 3.634033 6.250000
H 2.715651 5.494495 6.250000
H 4.090958 7.399194 6.250000
&END
&KIND H
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q1
&END
&KIND C
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q4
&END
&KIND N
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q5
&END
&KIND O
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q6
&END
&KIND S
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q6
&END
&END
&END
&MOTION
&MD
STEPS 3500
TIMESTEP [au_t] 0.6
&END
&END
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DBCSR| Multiplication driver SMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Multiplication size stacks 3
**** **** ****** ** PROGRAM STARTED AT 2015-03-25 18:23:06.874
***** ** *** *** ** PROGRAM STARTED ON uoe07.intranet
** **** ****** PROGRAM STARTED BY root ;-)
***** ** ** ** ** PROGRAM PROCESS ID 22932
**** ** ******* ** PROGRAM STARTED IN /home/brehmm/CP2k_Test/MT_RT/5
CP2K| version string: CP2K version 2.5.0
CP2K| source code revision number: svn:13632
CP2K| is freely available from http://www.cp2k.org/
CP2K| Program compiled at Wed Feb 26 08:51:49 CET 2014
CP2K| Program compiled on PC9404
CP2K| Program compiled for Linux-x86-64-gfortran-static
CP2K| Input file name input.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_SET
GLOBAL| Geminal file name BASIS_GEMINAL
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 pNitrothiophenol_RTP_0_1
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type RT_PROPAGATION
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 1
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 528375444 528375444 528375444 528375444
MEMORY| MemFree 355595860 355595860 355595860 355595860
MEMORY| Buffers 775048 775048 775048 775048
MEMORY| Cached 156267560 156267560 156267560 156267560
MEMORY| Slab 5172684 5172684 5172684 5172684
MEMORY| SReclaimable 4967620 4967620 4967620 4967620
MEMORY| MemLikelyFree 517606088 517606088 517606088 517606088
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K Developers Group (2000 - 2014) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 500
max_scf_history: 0
max_diis: 20
--------------------------------------------------------
eps_scf: 1.00E-10
eps_scf_history: 0.00E+00
eps_diis: 1.00E-03
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
Number of electrons: 52
Number of occupied orbitals: 26
Number of molecular orbitals: 26
Number of orbital functions: 155
Number of independent orbital functions: 155
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.30E+00 9.0 0.90085461 -88.8944890920 -8.89E+01
2 P_Mix/Diag. 0.30E+00 6.6 0.61204543 -88.9582283185 -6.37E-02
3 P_Mix/Diag. 0.30E+00 6.4 0.41480105 -88.9860474978 -2.78E-02
4 P_Mix/Diag. 0.30E+00 6.6 0.29030851 -89.0005243948 -1.45E-02
5 P_Mix/Diag. 0.30E+00 6.2 0.20829477 -89.0089553530 -8.43E-03
6 P_Mix/Diag. 0.30E+00 6.2 0.14839519 -89.0142275432 -5.27E-03
7 P_Mix/Diag. 0.30E+00 6.1 0.10523757 -89.0176748050 -3.45E-03
8 P_Mix/Diag. 0.30E+00 5.9 0.07442696 -89.0199914192 -2.32E-03
9 P_Mix/Diag. 0.30E+00 5.9 0.05252913 -89.0215741571 -1.58E-03
10 P_Mix/Diag. 0.30E+00 6.1 0.03702312 -89.0226662105 -1.09E-03
11 P_Mix/Diag. 0.30E+00 5.8 0.02606685 -89.0234241212 -7.58E-04
12 P_Mix/Diag. 0.30E+00 6.4 0.01833954 -89.0239519557 -5.28E-04
13 P_Mix/Diag. 0.30E+00 6.3 0.01289496 -89.0243203150 -3.68E-04
14 P_Mix/Diag. 0.30E+00 6.3 0.00906297 -89.0245776967 -2.57E-04
15 P_Mix/Diag. 0.30E+00 6.2 0.00636712 -89.0247576674 -1.80E-04
16 P_Mix/Diag. 0.30E+00 6.2 0.00447204 -89.0248835647 -1.26E-04
17 P_Mix/Diag. 0.30E+00 6.0 0.00314007 -89.0249716585 -8.81E-05
18 P_Mix/Diag. 0.30E+00 6.4 0.00220447 -89.0250333098 -6.17E-05
19 P_Mix/Diag. 0.30E+00 6.1 0.00154727 -89.0250764599 -4.32E-05
20 P_Mix/Diag. 0.30E+00 6.1 0.00108589 -89.0251066624 -3.02E-05
21 P_Mix/Diag. 0.30E+00 6.1 0.00076194 -89.0251278033 -2.11E-05
22 DIIS/Diag. 0.45E-05 6.1 0.00053706 -89.0251426015 -1.48E-05
23 DIIS/Diag. 0.39E-06 5.9 0.00000032 -89.0251771298 -3.45E-05
24 DIIS/Diag. 0.43E-06 6.4 0.00000011 -89.0251771298 1.42E-13
25 DIIS/Diag. 0.38E-06 6.0 0.00000006 -89.0251771298 -1.56E-13
26 DIIS/Diag. 0.40E-06 6.4 0.00000002 -89.0251771298 7.11E-14
27 DIIS/Diag. 0.39E-06 6.1 0.00000001 -89.0251771298 1.42E-14
28 DIIS/Diag. 0.39E-06 6.0 0.00000022 -89.0251771298 -1.42E-14
29 DIIS/Diag. 0.33E-06 6.2 0.00000038 -89.0251771298 -1.14E-13
30 DIIS/Diag. 0.23E-06 6.0 0.00000053 -89.0251771298 -3.13E-13
31 DIIS/Diag. 0.11E-06 5.8 0.00000034 -89.0251771298 -2.56E-13
32 DIIS/Diag. 0.16E-06 5.6 0.00000045 -89.0251771298 1.14E-13
33 DIIS/Diag. 0.74E-07 5.9 0.00000014 -89.0251771298 -1.56E-13
34 DIIS/Diag. 0.29E-07 6.2 0.00000005 -89.0251771298 -2.84E-14
35 DIIS/Diag. 0.84E-08 6.1 0.00000001 -89.0251771298 2.84E-14
36 DIIS/Diag. 0.35E-08 6.1 0.00000002 -89.0251771298 -1.42E-14
37 DIIS/Diag. 0.13E-07 6.3 0.00000002 -89.0251771298 0.00E+00
38 DIIS/Diag. 0.32E-08 6.3 5.1439E-09 -89.0251771298 -1.42E-14
39 DIIS/Diag. 0.11E-08 6.1 1.8790E-09 -89.0251771298 0.00E+00
40 DIIS/Diag. 0.68E-09 5.9 3.0180E-10 -89.0251771298 4.26E-14
41 DIIS/Diag. 0.58E-09 5.6 1.3238E-10 -89.0251771298 -2.84E-14
42 DIIS/Diag. 0.49E-09 5.8 1.4884E-10 -89.0251771298 1.42E-14
43 DIIS/Diag. 0.40E-09 5.7 2.5164E-10 -89.0251771298 0.00E+00
44 DIIS/Diag. 0.30E-09 6.2 6.8337E-10 -89.0251771298 1.42E-14
45 DIIS/Diag. 0.93E-09 6.0 2.0424E-10 -89.0251771298 -5.68E-14
46 DIIS/Diag. 0.75E-09 6.1 4.8825E-10 -89.0251771298 1.42E-14
47 DIIS/Diag. 0.14E-08 6.0 1.0044E-09 -89.0251771298 1.42E-14
48 DIIS/Diag. 0.29E-08 6.0 2.8338E-09 -89.0251771298 -4.26E-14
49 DIIS/Diag. 0.71E-08 6.0 1.4512E-09 -89.0251771298 5.68E-14
50 DIIS/Diag. 0.53E-08 5.8 6.6841E-09 -89.0251771298 0.00E+00
51 DIIS/Diag. 0.40E-08 5.9 3.6741E-09 -89.0251771298 -5.68E-14
52 DIIS/Diag. 0.21E-08 5.8 0.00000001 -89.0251771298 2.84E-14
53 DIIS/Diag. 0.93E-08 6.0 6.7892E-09 -89.0251771298 5.68E-14
54 DIIS/Diag. 0.46E-08 6.2 4.3702E-09 -89.0251771298 -1.42E-14
55 DIIS/Diag. 0.20E-08 6.2 7.6949E-10 -89.0251771298 0.00E+00
56 DIIS/Diag. 0.19E-08 5.9 3.5324E-10 -89.0251771298 -1.42E-14
57 DIIS/Diag. 0.16E-08 5.7 1.0078E-09 -89.0251771298 0.00E+00
58 DIIS/Diag. 0.11E-08 5.6 2.7619E-10 -89.0251771298 2.84E-14
59 DIIS/Diag. 0.11E-08 6.2 1.4918E-10 -89.0251771298 -4.26E-14
60 DIIS/Diag. 0.11E-08 5.9 1.4296E-10 -89.0251771298 0.00E+00
61 DIIS/Diag. 0.10E-08 5.6 1.1013E-10 -89.0251771298 0.00E+00
62 DIIS/Diag. 0.97E-09 6.0 1.0988E-10 -89.0251771298 -2.84E-14
63 DIIS/Diag. 0.91E-09 6.2 9.4889E-11 -89.0251771298 4.26E-14
*** SCF run converged in 63 steps ***
Electronic density on regular grids: -52.0000000736 -0.0000000736
Core density on regular grids: 51.9999999985 -0.0000000015
Total charge density on r-space grids: -0.0000000751
Total charge density g-space grids: -0.0000000751
Overlap energy of the core charge distribution: 0.00000184205424
Self energy of the core charge distribution: -219.14500393329951
Core Hamiltonian energy: 63.19188567065878
Hartree energy: 90.59600633069074
Exchange-correlation energy: -23.66806703990252
Total energy: -89.02517712979825
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= 0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73451643 Y= -1.75800819 Z= -0.00000000 Total= 5.05037015
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -89.025177129798266
Information at iteration step: 1
Total electronic density (r-space): -52.0000000737 -0.0000000737
Total energy: -89.0250728092
Energy difference to initial state: 0.0001043206
Convergence: 0.657671E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0250728102
Energy difference to initial state: 0.0001043196
Convergence: 0.344730E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0250728101
Energy difference to initial state: 0.0001043197
Convergence: 0.176835E-06
Information at iteration step: 4
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0250728101
Energy difference to initial state: 0.0001043196
Convergence: 0.119386E-07
Information at iteration step: 5
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0250728101
Energy difference to initial state: 0.0001043196
Convergence: 0.846744E-09
Time needed for propagation: 35.97
CONVERGENCE REACHED 0.0001043196
Max deviation from orthonormalization: 0.0000000000
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73350919 Y= -1.75740787 Z= -0.00000000 Total= 5.04921694
Information at iteration step: 1
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0251770786
Energy difference to initial state: 0.0000000512
Convergence: 0.658015E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.369650E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.147158E-06
Information at iteration step: 4
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.102072E-07
Information at iteration step: 5
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.815059E-09
Time needed for propagation: 36.46
CONVERGENCE REACHED 0.0000000519
Max deviation from orthonormalization: 0.0000000000
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73128854 Y= -1.75608601 Z= -0.00000000 Total= 5.04667508
Information at iteration step: 1
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0251770765
Energy difference to initial state: 0.0000000533
Convergence: 0.658353E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0251770782
Energy difference to initial state: 0.0000000516
Convergence: 0.442668E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0251770781
Energy difference to initial state: 0.0000000517
Convergence: 0.284744E-06
Information at iteration step: 4
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0251770781
Energy difference to initial state: 0.0000000517
Convergence: 0.189090E-07
Information at iteration step: 5
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0251770781
Energy difference to initial state: 0.0000000517
Convergence: 0.126396E-08
Time needed for propagation: 36.64
CONVERGENCE REACHED 0.0000000517
Max deviation from orthonormalization: 0.0000000000
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73013143 Y= -1.75540380 Z= -0.00000000 Total= 5.04535290
Information at iteration step: 1
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0251770783
Energy difference to initial state: 0.0000000515
Convergence: 0.658355E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0251770777
Energy difference to initial state: 0.0000000521
Convergence: 0.543400E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0251770778
Energy difference to initial state: 0.0000000520
Convergence: 0.293076E-06
Information at iteration step: 4
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0251770778
Energy difference to initial state: 0.0000000520
Convergence: 0.195806E-07
Information at iteration step: 5
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0251770778
Energy difference to initial state: 0.0000000520
Convergence: 0.137307E-08
Time needed for propagation: 36.41
CONVERGENCE REACHED 0.0000000520
Max deviation from orthonormalization: 0.0000000000
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.72982352 Y= -1.75523492 Z= -0.00000000 Total= 5.04500546
Information at iteration step: 1
Total electronic density (r-space): -52.0000000737 -0.0000000737
Total energy: -89.0251770773
Energy difference to initial state: 0.0000000525
Convergence: 0.658359E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000737 -0.0000000737
Total energy: -89.0251770781
Energy difference to initial state: 0.0000000517
Convergence: 0.405807E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000737 -0.0000000737
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.259246E-06
Information at iteration step: 4
Total electronic density (r-space): -52.0000000737 -0.0000000737
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.178672E-07
Information at iteration step: 5
Total electronic density (r-space): -52.0000000737 -0.0000000737
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.128322E-08
Time needed for propagation: 37.61
CONVERGENCE REACHED 0.0000000518
Max deviation from orthonormalization: 0.0000000000
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.72968799 Y= -1.75517126 Z= -0.00000000 Total= 5.04485625
Information at iteration step: 1
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0251770782
Energy difference to initial state: 0.0000000516
Convergence: 0.658362E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0251770778
Energy difference to initial state: 0.0000000520
Convergence: 0.196326E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.126593E-06
Information at iteration step: 4
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.839027E-08
Time needed for propagation: 30.23
CONVERGENCE REACHED 0.0000000519
Max deviation from orthonormalization: 0.0000000001
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.72980409 Y= -1.75525179 Z= -0.00000000 Total= 5.04499313
Information at iteration step: 1
Total electronic density (r-space): -52.0000000731 -0.0000000731
Total energy: -89.0251770772
Energy difference to initial state: 0.0000000526
Convergence: 0.658361E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000731 -0.0000000731
Total energy: -89.0251770776
Energy difference to initial state: 0.0000000522
Convergence: 0.359761E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000731 -0.0000000731
Total energy: -89.0251770775
Energy difference to initial state: 0.0000000523
Convergence: 0.258690E-06
Information at iteration step: 4
Total electronic density (r-space): -52.0000000731 -0.0000000731
Total energy: -89.0251770775
Energy difference to initial state: 0.0000000522
Convergence: 0.188036E-07
Information at iteration step: 5
Total electronic density (r-space): -52.0000000731 -0.0000000731
Total energy: -89.0251770775
Energy difference to initial state: 0.0000000522
Convergence: 0.142382E-08
Time needed for propagation: 35.32
CONVERGENCE REACHED 0.0000000522
Max deviation from orthonormalization: 0.0000000003
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= 0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73047930 Y= -1.75565467 Z= -0.00000000 Total= 5.04576632
Information at iteration step: 1
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770781
Energy difference to initial state: 0.0000000517
Convergence: 0.658354E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770781
Energy difference to initial state: 0.0000000517
Convergence: 0.547774E-06
Information at iteration step: 3
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770781
Energy difference to initial state: 0.0000000517
Convergence: 0.408456E-07
Information at iteration step: 4
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770781
Energy difference to initial state: 0.0000000517
Convergence: 0.283913E-08
Time needed for propagation: 30.54
CONVERGENCE REACHED 0.0000000517
Max deviation from orthonormalization: 0.0000000004
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73155832 Y= -1.75628831 Z= -0.00000000 Total= 5.04699839
Information at iteration step: 1
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.658345E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.311696E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.217982E-06
Information at iteration step: 4
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.158059E-07
Information at iteration step: 5
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.119791E-08
Time needed for propagation: 35.53
CONVERGENCE REACHED 0.0000000518
Max deviation from orthonormalization: 0.0000000004
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73257209 Y= -1.75687802 Z= -0.00000000 Total= 5.04815401
Information at iteration step: 1
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.658341E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770781
Energy difference to initial state: 0.0000000517
Convergence: 0.115240E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770781
Energy difference to initial state: 0.0000000517
Convergence: 0.848943E-07
Information at iteration step: 4
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770781
Energy difference to initial state: 0.0000000517
Convergence: 0.662331E-08
Time needed for propagation: 30.39
CONVERGENCE REACHED 0.0000000517
Max deviation from orthonormalization: 0.0000000004
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73329067 Y= -1.75729226 Z= -0.00000000 Total= 5.04897184
Information at iteration step: 1
Total electronic density (r-space): -52.0000000740 -0.0000000740
Total energy: -89.0251770781
Energy difference to initial state: 0.0000000517
Convergence: 0.658342E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000740 -0.0000000740
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.221001E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000740 -0.0000000740
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.145963E-06
Information at iteration step: 4
Total electronic density (r-space): -52.0000000740 -0.0000000740
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.971283E-08
Time needed for propagation: 30.67
CONVERGENCE REACHED 0.0000000518
Max deviation from orthonormalization: 0.0000000004
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73388463 Y= -1.75763711 Z= -0.00000000 Total= 5.04964869
Information at iteration step: 1
Total electronic density (r-space): -52.0000000740 -0.0000000740
Total energy: -89.0251770778
Energy difference to initial state: 0.0000000520
Convergence: 0.658342E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000740 -0.0000000740
Total energy: -89.0251770781
Energy difference to initial state: 0.0000000517
Convergence: 0.189620E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000740 -0.0000000740
Total energy: -89.0251770781
Energy difference to initial state: 0.0000000517
Convergence: 0.127231E-06
Information at iteration step: 4
Total electronic density (r-space): -52.0000000740 -0.0000000740
Total energy: -89.0251770781
Energy difference to initial state: 0.0000000517
Convergence: 0.876695E-08
Time needed for propagation: 31.52
CONVERGENCE REACHED 0.0000000517
Max deviation from orthonormalization: 0.0000000004
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73452428 Y= -1.75801696 Z= -0.00000000 Total= 5.05038056
Information at iteration step: 1
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770781
Energy difference to initial state: 0.0000000517
Convergence: 0.658341E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.152588E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.998015E-07
Information at iteration step: 4
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.690891E-08
Time needed for propagation: 30.69
CONVERGENCE REACHED 0.0000000518
Max deviation from orthonormalization: 0.0000000004
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73504465 Y= -1.75833428 Z= -0.00000000 Total= 5.05097885
Information at iteration step: 1
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770778
Energy difference to initial state: 0.0000000520
Convergence: 0.658339E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.222108E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.153450E-06
Information at iteration step: 4
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.106174E-07
Information at iteration step: 5
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.743268E-09
Time needed for propagation: 35.68
CONVERGENCE REACHED 0.0000000518
Max deviation from orthonormalization: 0.0000000004
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73519668 Y= -1.75843767 Z= -0.00000000 Total= 5.05115735
Information at iteration step: 1
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770781
Energy difference to initial state: 0.0000000517
Convergence: 0.658340E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.940135E-06
Information at iteration step: 3
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.583419E-07
Information at iteration step: 4
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.383454E-08
Time needed for propagation: 30.33
CONVERGENCE REACHED 0.0000000518
Max deviation from orthonormalization: 0.0000000004
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73502797 Y= -1.75834961 Z= -0.00000000 Total= 5.05096854
Information at iteration step: 1
Total electronic density (r-space): -52.0000000737 -0.0000000737
Total energy: -89.0251770778
Energy difference to initial state: 0.0000000520
Convergence: 0.658340E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000737 -0.0000000737
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.246802E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000737 -0.0000000737
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.170722E-06
Information at iteration step: 4
Total electronic density (r-space): -52.0000000737 -0.0000000737
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.119992E-07
Information at iteration step: 5
Total electronic density (r-space): -52.0000000737 -0.0000000737
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.863005E-09
Time needed for propagation: 35.31
CONVERGENCE REACHED 0.0000000519
Max deviation from orthonormalization: 0.0000000004
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73478327 Y= -1.75821182 Z= -0.00000000 Total= 5.05069118
Information at iteration step: 1
Total electronic density (r-space): -52.0000000737 -0.0000000737
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.658338E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000737 -0.0000000737
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.418226E-06
Information at iteration step: 3
Total electronic density (r-space): -52.0000000737 -0.0000000737
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.220286E-07
Information at iteration step: 4
Total electronic density (r-space): -52.0000000737 -0.0000000737
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.136090E-08
Time needed for propagation: 29.91
CONVERGENCE REACHED 0.0000000519
Max deviation from orthonormalization: 0.0000000004
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73457190 Y= -1.75808951 Z= -0.00000000 Total= 5.05045046
Information at iteration step: 1
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.658338E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.214187E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.144966E-06
Information at iteration step: 4
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.983939E-08
Time needed for propagation: 30.14
CONVERGENCE REACHED 0.0000000518
Max deviation from orthonormalization: 0.0000000004
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73431279 Y= -1.75793460 Z= -0.00000000 Total= 5.05015362
Information at iteration step: 1
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.658342E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.584480E-06
Information at iteration step: 3
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.372418E-07
Information at iteration step: 4
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.286005E-08
Time needed for propagation: 30.18
CONVERGENCE REACHED 0.0000000518
Max deviation from orthonormalization: 0.0000000004
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73395640 Y= -1.75771332 Z= -0.00000000 Total= 5.04974250
Information at iteration step: 1
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.658345E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.146740E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.100007E-06
Information at iteration step: 4
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.682280E-08
Time needed for propagation: 30.78
CONVERGENCE REACHED 0.0000000518
Max deviation from orthonormalization: 0.0000000004
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73363280 Y= -1.75749691 Z= -0.00000000 Total= 5.04936381
Information at iteration step: 1
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.658347E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.755296E-06
Information at iteration step: 3
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.532565E-07
Information at iteration step: 4
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.405814E-08
Time needed for propagation: 30.78
CONVERGENCE REACHED 0.0000000518
Max deviation from orthonormalization: 0.0000000004
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73348367 Y= -1.75737101 Z= -0.00000000 Total= 5.04918019
Information at iteration step: 1
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.658347E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770778
Energy difference to initial state: 0.0000000520
Convergence: 0.863225E-06
Information at iteration step: 3
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770778
Energy difference to initial state: 0.0000000520
Convergence: 0.577583E-07
Information at iteration step: 4
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770778
Energy difference to initial state: 0.0000000520
Convergence: 0.388767E-08
Time needed for propagation: 30.25
CONVERGENCE REACHED 0.0000000520
Max deviation from orthonormalization: 0.0000000004
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73346209 Y= -1.75731977 Z= -0.00000000 Total= 5.04914212
Information at iteration step: 1
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.658346E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.100184E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.671719E-07
Information at iteration step: 4
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251770780
Energy difference to initial state: 0.0000000518
Convergence: 0.460600E-08
Time needed for propagation: 31.24
CONVERGENCE REACHED 0.0000000518
Max deviation from orthonormalization: 0.0000000005
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73346659 Y= -1.75729642 Z= -0.00000000 Total= 5.04913821
Information at iteration step: 1
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.658344E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.767103E-06
Information at iteration step: 3
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.541604E-07
Information at iteration step: 4
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.423962E-08
Time needed for propagation: 30.15
CONVERGENCE REACHED 0.0000000519
Max deviation from orthonormalization: 0.0000000005
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73351291 Y= -1.75731606 Z= -0.00000000 Total= 5.04918847
Information at iteration step: 1
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770778
Energy difference to initial state: 0.0000000520
Convergence: 0.658344E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.110818E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.820054E-07
Information at iteration step: 4
Total electronic density (r-space): -52.0000000738 -0.0000000738
Total energy: -89.0251770779
Energy difference to initial state: 0.0000000519
Convergence: 0.622798E-08
Time needed for propagation: 30.88
CONVERGENCE REACHED 0.0000000519
Max deviation from orthonormalization: 0.0000000005
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73363578 Y= -1.75739721 Z= -0.00000000 Total= 5.04933190
-------------- next part --------------
DBCSR| Multiplication driver SMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Multiplication size stacks 3
**** **** ****** ** PROGRAM STARTED AT 2015-03-25 17:40:23.055
***** ** *** *** ** PROGRAM STARTED ON uoe07.intranet
** **** ****** PROGRAM STARTED BY brehmm
***** ** ** ** ** PROGRAM PROCESS ID 22829
**** ** ******* ** PROGRAM STARTED IN /home/brehmm/CP2k_Test/MT_RT/4
CP2K| version string: CP2K version 2.6
CP2K| source code revision number: svn:14880
CP2K| is freely available from http://www.cp2k.org/
CP2K| Program compiled at Mon 22 Dec 11:04:07 CET 2014
CP2K| Program compiled on PC9404
CP2K| Program compiled for Linux-x86-64-gfortran-static
CP2K| Input file name input.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_SET
GLOBAL| Geminal file name BASIS_GEMINAL
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 pNitrothiophenol_RTP_0_1
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type RT_PROPAGATION
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 1
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 528375444 528375444 528375444 528375444
MEMORY| MemFree 355933532 355933532 355933532 355933532
MEMORY| Buffers 774996 774996 774996 774996
MEMORY| Cached 155948768 155948768 155948768 155948768
MEMORY| Slab 5164032 5164032 5164032 5164032
MEMORY| SReclaimable 4959352 4959352 4959352 4959352
MEMORY| MemLikelyFree 517616648 517616648 517616648 517616648
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K Developers Group (2000 - 2014) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 500
max_scf_history: 0
max_diis: 20
--------------------------------------------------------
eps_scf: 1.00E-10
eps_scf_history: 0.00E+00
eps_diis: 1.00E-03
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
Number of electrons: 52
Number of occupied orbitals: 26
Number of molecular orbitals: 26
Number of orbital functions: 155
Number of independent orbital functions: 155
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.30E+00 6.6 0.90085461 -88.8944890920 -8.89E+01
2 P_Mix/Diag. 0.30E+00 5.2 0.61204543 -88.9582283185 -6.37E-02
3 P_Mix/Diag. 0.30E+00 5.4 0.41480105 -88.9860474978 -2.78E-02
4 P_Mix/Diag. 0.30E+00 5.4 0.29030851 -89.0005243948 -1.45E-02
5 P_Mix/Diag. 0.30E+00 5.2 0.20829477 -89.0089553530 -8.43E-03
6 P_Mix/Diag. 0.30E+00 5.1 0.14839519 -89.0142275432 -5.27E-03
7 P_Mix/Diag. 0.30E+00 4.7 0.10523757 -89.0176748050 -3.45E-03
8 P_Mix/Diag. 0.30E+00 4.7 0.07442696 -89.0199914192 -2.32E-03
9 P_Mix/Diag. 0.30E+00 4.7 0.05252913 -89.0215741571 -1.58E-03
10 P_Mix/Diag. 0.30E+00 4.6 0.03702312 -89.0226662105 -1.09E-03
11 P_Mix/Diag. 0.30E+00 4.5 0.02606685 -89.0234241212 -7.58E-04
12 P_Mix/Diag. 0.30E+00 4.5 0.01833954 -89.0239519557 -5.28E-04
13 P_Mix/Diag. 0.30E+00 4.5 0.01289496 -89.0243203150 -3.68E-04
14 P_Mix/Diag. 0.30E+00 4.5 0.00906297 -89.0245776967 -2.57E-04
15 P_Mix/Diag. 0.30E+00 4.5 0.00636712 -89.0247576674 -1.80E-04
16 P_Mix/Diag. 0.30E+00 4.4 0.00447204 -89.0248835647 -1.26E-04
17 P_Mix/Diag. 0.30E+00 4.4 0.00314007 -89.0249716585 -8.81E-05
18 P_Mix/Diag. 0.30E+00 4.5 0.00220447 -89.0250333098 -6.17E-05
19 P_Mix/Diag. 0.30E+00 4.5 0.00154727 -89.0250764599 -4.32E-05
20 P_Mix/Diag. 0.30E+00 4.4 0.00108589 -89.0251066624 -3.02E-05
21 P_Mix/Diag. 0.30E+00 4.5 0.00076194 -89.0251278033 -2.11E-05
22 DIIS/Diag. 0.45E-05 4.5 0.00053706 -89.0251426015 -1.48E-05
23 DIIS/Diag. 0.39E-06 4.5 0.00000032 -89.0251771298 -3.45E-05
24 DIIS/Diag. 0.43E-06 4.7 0.00000011 -89.0251771298 1.42E-13
25 DIIS/Diag. 0.38E-06 4.5 0.00000006 -89.0251771298 -1.99E-13
26 DIIS/Diag. 0.40E-06 4.5 0.00000002 -89.0251771298 1.28E-13
27 DIIS/Diag. 0.39E-06 4.5 0.00000001 -89.0251771298 0.00E+00
28 DIIS/Diag. 0.39E-06 4.5 0.00000022 -89.0251771298 -4.26E-14
29 DIIS/Diag. 0.33E-06 4.5 0.00000038 -89.0251771298 -1.14E-13
30 DIIS/Diag. 0.23E-06 4.5 0.00000053 -89.0251771298 -2.84E-13
31 DIIS/Diag. 0.11E-06 4.5 0.00000034 -89.0251771298 -2.70E-13
32 DIIS/Diag. 0.16E-06 4.5 0.00000045 -89.0251771298 1.14E-13
33 DIIS/Diag. 0.74E-07 4.5 0.00000014 -89.0251771298 -1.56E-13
34 DIIS/Diag. 0.29E-07 4.6 0.00000005 -89.0251771298 1.42E-14
35 DIIS/Diag. 0.84E-08 4.5 0.00000001 -89.0251771298 0.00E+00
36 DIIS/Diag. 0.35E-08 4.5 0.00000002 -89.0251771298 1.42E-14
37 DIIS/Diag. 0.13E-07 4.5 0.00000002 -89.0251771298 -4.26E-14
38 DIIS/Diag. 0.32E-08 4.4 5.1440E-09 -89.0251771298 1.42E-14
39 DIIS/Diag. 0.11E-08 4.5 1.8791E-09 -89.0251771298 5.68E-14
40 DIIS/Diag. 0.68E-09 4.5 3.0179E-10 -89.0251771298 -5.68E-14
41 DIIS/Diag. 0.58E-09 4.5 1.3238E-10 -89.0251771298 2.84E-14
42 DIIS/Diag. 0.49E-09 4.5 1.4822E-10 -89.0251771298 -5.68E-14
43 DIIS/Diag. 0.40E-09 4.5 2.5163E-10 -89.0251771298 4.26E-14
44 DIIS/Diag. 0.30E-09 4.5 6.8337E-10 -89.0251771298 1.42E-14
45 DIIS/Diag. 0.93E-09 4.9 2.0424E-10 -89.0251771298 -8.53E-14
46 DIIS/Diag. 0.75E-09 4.7 4.8824E-10 -89.0251771298 2.84E-14
47 DIIS/Diag. 0.14E-08 4.6 1.0044E-09 -89.0251771298 2.84E-14
48 DIIS/Diag. 0.29E-08 4.6 2.8338E-09 -89.0251771298 0.00E+00
49 DIIS/Diag. 0.71E-08 4.5 1.4512E-09 -89.0251771298 -2.84E-14
50 DIIS/Diag. 0.53E-08 4.5 6.6841E-09 -89.0251771298 2.84E-14
51 DIIS/Diag. 0.40E-08 4.5 3.6741E-09 -89.0251771298 0.00E+00
52 DIIS/Diag. 0.21E-08 4.5 0.00000001 -89.0251771298 1.42E-14
53 DIIS/Diag. 0.93E-08 4.5 6.7885E-09 -89.0251771298 0.00E+00
54 DIIS/Diag. 0.46E-08 4.5 4.3702E-09 -89.0251771298 1.42E-14
55 DIIS/Diag. 0.20E-08 4.5 7.6959E-10 -89.0251771298 -2.84E-14
56 DIIS/Diag. 0.19E-08 4.6 3.5314E-10 -89.0251771298 -1.42E-14
57 DIIS/Diag. 0.16E-08 4.6 1.0082E-09 -89.0251771298 -2.84E-14
58 DIIS/Diag. 0.11E-08 4.5 2.7619E-10 -89.0251771298 1.42E-14
59 DIIS/Diag. 0.11E-08 4.5 1.4918E-10 -89.0251771298 0.00E+00
60 DIIS/Diag. 0.11E-08 4.5 1.4295E-10 -89.0251771298 2.84E-14
61 DIIS/Diag. 0.10E-08 4.6 1.1012E-10 -89.0251771298 1.42E-14
62 DIIS/Diag. 0.97E-09 4.5 1.0988E-10 -89.0251771298 -4.26E-14
63 DIIS/Diag. 0.91E-09 4.5 9.4892E-11 -89.0251771298 0.00E+00
*** SCF run converged in 63 steps ***
Electronic density on regular grids: -52.0000000736 -0.0000000736
Core density on regular grids: 51.9999999985 -0.0000000015
Total charge density on r-space grids: -0.0000000751
Total charge density g-space grids: -0.0000000751
Overlap energy of the core charge distribution: 0.00000184205424
Self energy of the core charge distribution: -219.14500393329951
Core Hamiltonian energy: 63.19188567065874
Hartree energy: 90.59600633069078
Exchange-correlation energy: -23.66806703990252
Total energy: -89.02517712979827
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73451643 Y= -1.75800819 Z= -0.00000000 Total= 5.05037015
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -89.025177129798251
Information at iteration step: 1
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0250728098
Energy difference to initial state: 0.0001043200
Convergence: 0.658005E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0250728099
Energy difference to initial state: 0.0001043199
Convergence: 0.913119E-06
Information at iteration step: 3
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0250728099
Energy difference to initial state: 0.0001043199
Convergence: 0.479206E-07
Information at iteration step: 4
Total electronic density (r-space): -52.0000000736 -0.0000000736
Total energy: -89.0250728099
Energy difference to initial state: 0.0001043199
Convergence: 0.322651E-08
Time needed for propagation: 24.90
CONVERGENCE REACHED 0.0001043199
Max deviation from orthonormalization: 0.0000000000
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= 0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73425621 Y= -1.75785309 Z= -0.00000000 Total= 5.05007221
Information at iteration step: 1
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251771046
Energy difference to initial state: 0.0000000252
Convergence: 0.197928E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251771050
Energy difference to initial state: 0.0000000248
Convergence: 0.179497E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251771050
Energy difference to initial state: 0.0000000248
Convergence: 0.116079E-06
Information at iteration step: 4
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251771050
Energy difference to initial state: 0.0000000248
Convergence: 0.762680E-08
Time needed for propagation: 24.86
CONVERGENCE REACHED 0.0000000248
Max deviation from orthonormalization: 0.0000000005
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73264915 Y= -1.75689569 Z= -0.00000000 Total= 5.04823241
Information at iteration step: 1
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251771041
Energy difference to initial state: 0.0000000257
Convergence: 0.454801E-01
Information at iteration step: 2
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251771051
Energy difference to initial state: 0.0000000247
Convergence: 0.606161E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251771051
Energy difference to initial state: 0.0000000247
Convergence: 0.345051E-06
Information at iteration step: 4
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251771051
Energy difference to initial state: 0.0000000247
Convergence: 0.229722E-07
Information at iteration step: 5
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251771051
Energy difference to initial state: 0.0000000247
Convergence: 0.157497E-08
Time needed for propagation: 30.12
CONVERGENCE REACHED 0.0000000247
Max deviation from orthonormalization: 0.0000000005
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73166905 Y= -1.75631519 Z= -0.00000000 Total= 5.04711155
Information at iteration step: 1
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251771052
Energy difference to initial state: 0.0000000246
Convergence: 0.452742E-01
Information at iteration step: 2
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251771049
Energy difference to initial state: 0.0000000249
Convergence: 0.371509E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251771049
Energy difference to initial state: 0.0000000249
Convergence: 0.172154E-06
Information at iteration step: 4
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251771049
Energy difference to initial state: 0.0000000249
Convergence: 0.114974E-07
Information at iteration step: 5
Total electronic density (r-space): -52.0000000739 -0.0000000739
Total energy: -89.0251771049
Energy difference to initial state: 0.0000000249
Convergence: 0.829391E-09
Time needed for propagation: 29.76
CONVERGENCE REACHED 0.0000000249
Max deviation from orthonormalization: 0.0000000005
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 12.35108931 11.89232885 11.81078833
Charges
Electronic= -52.00000000 Core= 52.00000000 Total= -0.00000000
Dipoles are based on the traditional operator.
Dipole moment [Debye]
X= -4.73141419 Y= -1.75617209 Z= -0.00000000 Total= 5.04682283
Information at iteration step: 1
Total electronic density (r-space): -52.0000014317 -0.0000014317
Total energy: -89.0251778941
Energy difference to initial state: -0.0000007643
Convergence: 0.452221E-01
Information at iteration step: 2
Total electronic density (r-space): -52.0000036635 -0.0000036635
Total energy: -89.0251791922
Energy difference to initial state: -0.0000020624
Convergence: 0.351396E-05
Information at iteration step: 3
Total electronic density (r-space): -52.0000002231 -0.0000002231
Total energy: -89.0251771917
Energy difference to initial state: -0.0000000619
Convergence: 0.896668E-06
Information at iteration step: 4
Total electronic density (r-space): -52.0000025306 -0.0000025306
Total energy: -89.0251785334
Energy difference to initial state: -0.0000014036
Convergence: 0.115887E-05
Information at iteration step: 5
Total electronic density (r-space): -51.9999993379 0.0000006621
Total energy: -89.0251766771
Energy difference to initial state: 0.0000004527
Convergence: 0.799143E-06
Information at iteration step: 6
Total electronic density (r-space): -52.0000013802 -0.0000013802
Total energy: -89.0251778645
Energy difference to initial state: -0.0000007347
Convergence: 0.553541E-06
Information at iteration step: 7
Total electronic density (r-space): -51.9999992212 0.0000007788
Total energy: -89.0251766092
Energy difference to initial state: 0.0000005206
Convergence: 0.540853E-06
Information at iteration step: 8
Total electronic density (r-space): -51.9999981970 0.0000018030
Total energy: -89.0251760137
Energy difference to initial state: 0.0000011161
Convergence: 0.341163E-06
Information at iteration step: 9
Total electronic density (r-space): -51.9999993388 0.0000006612
Total energy: -89.0251766776
Energy difference to initial state: 0.0000004522
Convergence: 0.289297E-06
Information at iteration step: 10
Total electronic density (r-space): -51.9999985069 0.0000014931
Total energy: -89.0251761939
Energy difference to initial state: 0.0000009359
Convergence: 0.215441E-06
Information at iteration step: 11
Total electronic density (r-space): -51.9999999222 0.0000000778
Total energy: -89.0251770168
Energy difference to initial state: 0.0000001130
Convergence: 0.724730E-06
Information at iteration step: 12
Total electronic density (r-space): -51.9999974077 0.0000025923
Total energy: -89.0251755548
Energy difference to initial state: 0.0000015750
Convergence: 0.649429E-06
Information at iteration step: 13
Total electronic density (r-space): -51.9999993690 0.0000006310
Total energy: -89.0251766951
Energy difference to initial state: 0.0000004347
Convergence: 0.102499E-05
Information at iteration step: 14
Total electronic density (r-space): -51.9999962387 0.0000037613
Total energy: -89.0251748750
Energy difference to initial state: 0.0000022548
Convergence: 0.792584E-06
Information at iteration step: 15
Total electronic density (r-space): -52.0000001119 -0.0000001119
Total energy: -89.0251771271
Energy difference to initial state: 0.0000000027
Convergence: 0.194285E-05
Information at iteration step: 16
Total electronic density (r-space): -51.9999975921 0.0000024079
Total energy: -89.0251756620
Energy difference to initial state: 0.0000014678
Convergence: 0.631572E-06
Information at iteration step: 17
Total electronic density (r-space): -51.9999999413 0.0000000587
Total energy: -89.0251770279
Energy difference to initial state: 0.0000001019
Convergence: 0.588678E-06
Information at iteration step: 18
Total electronic density (r-space): -52.0000012479 -0.0000012479
Total energy: -89.0251777876
Energy difference to initial state: -0.0000006578
Convergence: 0.376030E-06
Information at iteration step: 19
Total electronic density (r-space): -52.0000005410 -0.0000005410
Total energy: -89.0251773766
Energy difference to initial state: -0.0000002468
Convergence: 0.398346E-06
Information at iteration step: 20
Total electronic density (r-space): -51.9999997244 0.0000002756
Total energy: -89.0251769018
Energy difference to initial state: 0.0000002280
Convergence: 0.216909E-06
Information at iteration step: 21
Total electronic density (r-space): -52.0000004542 -0.0000004542
Total energy: -89.0251773261
Energy difference to initial state: -0.0000001963
Convergence: 0.367628E-06
Information at iteration step: 22
Total electronic density (r-space): -51.9999994268 0.0000005732
Total energy: -89.0251767287
Energy difference to initial state: 0.0000004011
Convergence: 0.513798E-06
Information at iteration step: 23
Total electronic density (r-space): -52.0000008050 -0.0000008050
Total energy: -89.0251775301
Energy difference to initial state: -0.0000004003
Convergence: 0.716994E-06
Information at iteration step: 24
Total electronic density (r-space): -51.9999985357 0.0000014643
Total energy: -89.0251762106
Energy difference to initial state: 0.0000009192
Convergence: 0.115110E-05
Information at iteration step: 25
Total electronic density (r-space): -52.0000012345 -0.0000012345
Total energy: -89.0251777798
Energy difference to initial state: -0.0000006500
Convergence: 0.677396E-06
Information at iteration step: 26
Total electronic density (r-space): -51.9999985854 0.0000014146
Total energy: -89.0251762395
Energy difference to initial state: 0.0000008903
Convergence: 0.669265E-06
Information at iteration step: 27
Total electronic density (r-space): -51.9999986191 0.0000013809
Total energy: -89.0251762591
Energy difference to initial state: 0.0000008707
Convergence: 0.305263E-06
Information at iteration step: 28
Total electronic density (r-space): -52.0000000206 -0.0000000206
Total energy: -89.0251770740
Energy difference to initial state: 0.0000000558
Convergence: 0.800601E-06
Information at iteration step: 29
Total electronic density (r-space): -52.0000006221 -0.0000006221
Total energy: -89.0251774237
Energy difference to initial state: -0.0000002939
Convergence: 0.257101E-06
Information at iteration step: 30
Total electronic density (r-space): -51.9999999315 0.0000000685
Total energy: -89.0251770222
Energy difference to initial state: 0.0000001076
Convergence: 0.349197E-06
Information at iteration step: 31
Total electronic density (r-space): -51.9999991132 0.0000008868
Total energy: -89.0251765464
Energy difference to initial state: 0.0000005834
Convergence: 0.475512E-06
Information at iteration step: 32
Total electronic density (r-space): -52.0000002308 -0.0000002308
Total energy: -89.0251771962
Energy difference to initial state: -0.0000000664
Convergence: 0.559044E-06
Information at iteration step: 33
Total electronic density (r-space): -52.0000006497 -0.0000006497
Total energy: -89.0251774398
Energy difference to initial state: -0.0000003100
Convergence: 0.135429E-06
Information at iteration step: 34
Total electronic density (r-space): -52.0000018221 -0.0000018221
Total energy: -89.0251781214
Energy difference to initial state: -0.0000009916
Convergence: 0.601056E-06
Information at iteration step: 35
Total electronic density (r-space): -51.9999999496 0.0000000504
Total energy: -89.0251770327
Energy difference to initial state: 0.0000000971
Convergence: 0.937318E-06
Information at iteration step: 36
Total electronic density (r-space): -52.0000022467 -0.0000022467
Total energy: -89.0251783684
Energy difference to initial state: -0.0000012386
Convergence: 0.574759E-06
Information at iteration step: 37
Total electronic density (r-space): -52.0000004151 -0.0000004151
Total energy: -89.0251773034
Energy difference to initial state: -0.0000001736
Convergence: 0.464477E-06
Information at iteration step: 38
Total electronic density (r-space): -51.9999977369 0.0000022631
Total energy: -89.0251757462
Energy difference to initial state: 0.0000013836
Convergence: 0.138171E-05
Information at iteration step: 39
Total electronic density (r-space): -52.0000011027 -0.0000011027
Total energy: -89.0251777032
Energy difference to initial state: -0.0000005734
Convergence: 0.862048E-06
Information at iteration step: 40
Total electronic density (r-space): -52.0000032850 -0.0000032850
Total energy: -89.0251789720
Energy difference to initial state: -0.0000018422
Convergence: 0.671106E-06
Information at iteration step: 41
Total electronic density (r-space): -52.0000011985 -0.0000011985
Total energy: -89.0251777589
Energy difference to initial state: -0.0000006291
Convergence: 0.535967E-06
Information at iteration step: 42
Total electronic density (r-space): -51.9999998621 0.0000001379
Total energy: -89.0251769818
Energy difference to initial state: 0.0000001480
Convergence: 0.735745E-06
Information at iteration step: 43
Total electronic density (r-space): -51.9999998913 0.0000001087
Total energy: -89.0251769988
Energy difference to initial state: 0.0000001310
Convergence: 0.210801E-06
Information at iteration step: 44
Total electronic density (r-space): -52.0000006331 -0.0000006331
Total energy: -89.0251774301
Energy difference to initial state: -0.0000003003
Convergence: 0.408170E-06
Information at iteration step: 45
Total electronic density (r-space): -51.9999980212 0.0000019788
Total energy: -89.0251759115
Energy difference to initial state: 0.0000012183
Convergence: 0.134106E-05
Information at iteration step: 46
Total electronic density (r-space): -52.0000024734 -0.0000024734
Total energy: -89.0251785002
Energy difference to initial state: -0.0000013704
Convergence: 0.111448E-05
Information at iteration step: 47
Total electronic density (r-space): -51.9999995754 0.0000004246
Total energy: -89.0251768152
Energy difference to initial state: 0.0000003146
Convergence: 0.780369E-06
Information at iteration step: 48
Total electronic density (r-space): -51.9999974461 0.0000025539
Total energy: -89.0251755771
Energy difference to initial state: 0.0000015527
Convergence: 0.706152E-06
Information at iteration step: 49
Total electronic density (r-space): -52.0000003658 -0.0000003658
Total energy: -89.0251772747
Energy difference to initial state: -0.0000001449
Convergence: 0.146062E-05
Information at iteration step: 50
Total electronic density (r-space): -52.0000007938 -0.0000007938
Total energy: -89.0251775236
Energy difference to initial state: -0.0000003938
Convergence: 0.251091E-06
*****************************************************************************
*** 17:51:37 ERRORL2 in rt_propagation:run_propagation :: propagation did ***
*** not converge, either increase MAX_ITER or use a smaller TIMESTEP ***
*****************************************************************************
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER CPU ACC ACC%
number of processed stacks 2556 0 0.0
matmuls inhomo. stacks 0 0 0.0
matmuls total 309165 0 0.0
flops 5 x 26 x 5 260000 0 0.0
flops 5 x 26 x 13 1352000 0 0.0
flops 13 x 26 x 5 1352000 0 0.0
flops 5 x 20 x 5 1825000 0 0.0
flops 5 x 5 x 5 2156250 0 0.0
flops 5 x 32 x 5 2920000 0 0.0
flops 5 x 5 x 26 6766500 0 0.0
flops 13 x 26 x 13 7030400 0 0.0
flops 5 x 20 x 13 9490000 0 0.0
flops 13 x 20 x 5 9490000 0 0.0
flops 5 x 13 x 5 11212500 0 0.0
flops 5 x 5 x 13 11212500 0 0.0
flops 13 x 5 x 5 11212500 0 0.0
flops 5 x 32 x 13 15184000 0 0.0
flops 13 x 32 x 5 15184000 0 0.0
flops 5 x 13 x 26 29321500 0 0.0
flops 13 x 5 x 26 29321500 0 0.0
flops 13 x 20 x 13 49348000 0 0.0
flops 5 x 13 x 13 58305000 0 0.0
flops 13 x 13 x 5 58305000 0 0.0
flops 13 x 5 x 13 58305000 0 0.0
flops 13 x 32 x 13 78956800 0 0.0
flops 13 x 13 x 26 167718980 0 0.0
flops 13 x 13 x 13 303186000 0 0.0
flops total 939415430 0 0.0
marketing flops 1139794050
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 2.6, the CP2K developers group (2014).
CP2K is freely available from http://www.cp2k.org/ .
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
http://dx.doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
http://dx.doi.org/10.1002/wcms.1159
Genovese, L; Deutsch, T; Goedecker, S.
JOURNAL OF CHEMICAL PHYSICS, 127 (5), 054704 (2007).
Efficient and accurate three-dimensional Poisson solver for surface
problems.
http://dx.doi.org/10.1063/1.2754685
Genovese, L; Deutsch, T; Neelov, A; Goedecker, S; Beylkin, G.
JOURNAL OF CHEMICAL PHYSICS, 125 (7), 074105 (2006).
Efficient solution of Poisson's equation with free boundary conditions.
http://dx.doi.org/10.1063/1.2335442
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
http://dx.doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
http://dx.doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
http://dx.doi.org/10.1109/JPROC.2004.840301
Kolafa, J.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
http://dx.doi.org/10.1002/jcc.10385
Kunert, T; Schmidt, R. EUROPEAN PHYSICAL JOURNAL D, 25 (1), (2003).
Non-adiabatic quantum molecular dynamics: General formalism and case
study H-2(+) in strong laser fields.
http://dx.doi.org/10.1140/epjd/e2003-00086-8
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
http://dx.doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
http://dx.doi.org/10.1080/002689797170220
Perdew, JP; Burke, K; Ernzerhof, M.
PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
Generalized gradient approximation made simple.
http://dx.doi.org/10.1103/PhysRevLett.77.3865
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
http://dx.doi.org/10.1103/PhysRevB.54.1703
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- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.016 0.016 674.084 674.084
qs_ks_update_qs_env 138 3.9 0.001 0.001 533.007 533.007
rebuild_ks_matrix 138 4.9 0.000 0.000 532.991 532.991
qs_ks_build_kohn_sham_matrix 138 5.9 0.019 0.019 532.990 532.990
run_propagation 1 2.0 0.008 0.008 371.813 371.813
qs_energies_scf 1 2.0 0.000 0.000 296.015 296.015
scf_env_do_scf 1 3.0 0.000 0.000 291.863 291.863
scf_env_do_scf_inner_loop 63 4.0 0.007 0.007 291.863 291.863
pw_poisson_solve 138 6.9 56.333 56.333 275.673 275.673
fft_wrap_pw1pw2 1992 8.6 0.028 0.028 201.223 201.223
fft_wrap_pw1pw2_140 963 9.2 7.978 7.978 187.480 187.480
ps_wavelet_solve 138 7.9 158.559 158.559 160.042 160.042
qs_vxc_create 138 6.9 0.003 0.003 150.253 150.253
xc_vxc_pw_create 137 7.9 5.337 5.337 149.299 149.299
qs_rho_update_rho 206 5.3 0.002 0.002 133.329 133.329
calculate_rho_elec 206 6.3 37.846 37.846 133.327 133.327
xc_rho_set_and_dset_create 138 8.9 14.329 14.329 130.206 130.206
fft3d_s 1993 10.6 128.392 128.392 128.406 128.406
propagation_step 68 3.0 0.002 0.002 112.950 112.950
xc_functional_eval 138 9.9 0.002 0.002 99.439 99.439
pbe_lda_eval 138 10.9 99.437 99.437 99.437 99.437
density_rs2pw 206 7.3 0.010 0.010 94.568 94.568
calc_update_rho 142 4.5 0.002 0.002 92.029 92.029
sum_up_and_integrate 137 6.9 1.607 1.607 74.032 74.032
integrate_v_rspace 137 7.9 36.064 36.064 72.425 72.425
step_finalize 68 4.0 0.001 0.001 44.493 44.493
pw_gather_s 1100 10.5 37.288 37.288 37.288 37.288
potential_pw2rs 137 8.9 0.112 0.112 36.333 36.333
pw_scatter_s 892 10.8 26.800 26.800 26.800 26.800
pw_nn_compose_r 1100 9.4 25.696 25.696 25.696 25.696
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2015-03-25 17:51:37.199
***** ** *** *** ** PROGRAM RAN ON uoe07.intranet
** **** ****** PROGRAM RAN BY brehmm
***** ** ** ** ** PROGRAM PROCESS ID 22829
**** ** ******* ** PROGRAM STOPPED IN /home/brehmm/CP2k_Test/MT_RT/4
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