NPT simulation problem with BLYP
Andre
2052015... at stu.xmu.edu.cn
Sun Sep 18 14:09:42 UTC 2016
Dear cp2k user,
I am attemping to run NPT ensemble to simulate 9-CH4 molecules
with BLYP under the condition of 8atm and 500K, but I failed. I have
already read some previous discussions on this forum, most of them are
unrelated to my work and some experienced users advise to monitor the
stress tensor along the NVT (yet, I don't konw how to do it ). I will very
appreciate it if you can give me possible ways, thanks in advance. Below is
my input file:
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME /share/apps/CP2K/data/BASIS_MOLOPT
POTENTIAL_FILE_NAME /share/apps/CP2K/data/POTENTIAL
CHARGE 0
MULTIPLICITY 1
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 50
&OUTER_SCF
MAX_SCF 10
&END OUTER_SCF
&OT
# My scheme
PRECONDITIONER FULL_ALL
MINIMIZER DIIS
&END OT
&PRINT
&RESTART
&EACH
MD 20
&END EACH
&END RESTART
&RESTART_HISTORY OFF
&END RESTART_HISTORY
&END PRINT
&END SCF
&QS
METHOD GPW
EPS_DEFAULT 1.0E-11
&END QS
&MGRID
COMMENSURATE
CUTOFF 350
&END MGRID
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE2
XC_SMOOTH_RHO NN10
&END XC_GRID
&END XC
&END DFT
&SUBSYS
&CELL
ABC 42.472 42.472 42.472
&END CELL
&COORD
C 23.213 2.485 28.226
H 22.154 2.308 27.944
H 23.264 3.313 28.963
H 23.634 1.563 28.677
H 23.797 2.757 27.323
C 24.261 26.373 14.721
H 24.718 27.114 15.409
H 25.052 25.918 14.091
H 23.757 25.582 15.313
H 23.517 26.880 14.073
C 2.114 8.706 29.027
H 2.061 9.413 29.880
H 3.022 8.918 28.426
H 2.160 7.666 29.411
H 1.213 8.825 28.391
C 23.010 13.312 0.946
H 23.509 13.888 0.139
H 22.505 12.426 0.510
H 23.767 12.980 1.685
H 22.259 13.956 1.448
C 21.366 1.604 31.128
H 22.443 1.688 31.383
H 21.231 0.825 30.350
H 20.792 1.324 32.036
H 21.001 2.578 30.744
C 4.466 0.666 39.061
H 4.402 -0.206 39.743
H 4.457 0.314 38.009
H 3.598 1.336 39.234
H 5.406 1.221 39.256
C 38.649 19.173 34.531
H 37.957 18.359 34.831
H 38.651 19.962 35.310
H 39.673 18.763 34.417
H 38.314 19.606 33.566
C 22.852 30.055 14.682
H 22.298 29.280 14.115
H 23.816 29.637 15.036
H 23.046 30.927 14.024
H 22.246 30.377 15.555
C 21.823 27.509 17.108
H 21.052 28.051 17.694
H 22.789 28.050 17.180
H 21.943 26.483 17.512
H 21.508 27.454 16.046
&end COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND C
BASIS_SET DZVP-MOLOPT-SR-GTH-q4
POTENTIAL GTH-BLYP-q4
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT ch4-blyp-8atm-9-5
RUN_TYPE MD
PRINT_LEVEL MEDIUM
EXTENDED_FFT_LENGTHS
&TIMINGS
THRESHOLD 0.000001
&END
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPT_F
STEPS 15
TIMESTEP 0.5
TEMPERATURE 500
&BAROSTAT
PRESSURE 8.0
TIMECON [wavenumber_t] 1000
&THERMOSTAT
TYPE CSVR
&END THERMOSTAT
&END BAROSTAT
&THERMOSTAT
TYPE NOSE
REGION GLOBAL
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END THERMOSTAT
&END MD
&END MOTION
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DBCSR| Multiplication driver SMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Multiplication size stacks 3
DBCSR| Use subcommunicators T
DBCSR| Use MPI combined types F
DBCSR| Use MPI memory allocation T
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2016-09-18 21:47:26.518
***** ** *** *** ** PROGRAM STARTED ON compute-1-4.local
** **** ****** PROGRAM STARTED BY dcui
***** ** ** ** ** PROGRAM PROCESS ID 8882
**** ** ******* ** PROGRAM STARTED IN /home/dcui/NPT/blyp/8atm/blyp
CP2K| version string: CP2K version 2.6.2
CP2K| source code revision number: svn:15893
CP2K| is freely available from http://www.cp2k.org/
CP2K| Program compiled at Wed Sep 7 08:41:03 CST 2016
CP2K| Program compiled on snode.xmu.edu.cn
CP2K| Program compiled for Linux-x86-64-intel
CP2K| Input file name ch4-blyp-8atm-9.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /share/apps/CP2K/data/BASIS_MOLOPT
GLOBAL| Geminal file name BASIS_GEMINAL
GLOBAL| Potential file name /share/apps/CP2K/data/POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name ch4-blyp-8atm-9-5
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type MD
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths T
GLOBAL| Global print level MEDIUM
GLOBAL| Total number of message passing processes 16
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 49533856 49533856 49533856 49533856
MEMORY| MemFree 48162296 48162296 48162296 48162296
MEMORY| Buffers 9440 9440 9440 9440
MEMORY| Cached 123116 123116 123116 123116
MEMORY| Slab 60648 60648 60648 60648
MEMORY| SReclaimable 10540 10540 10540 10540
MEMORY| MemLikelyFree 48305392 48305392 48305392 48305392
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 76614.000
CELL_TOP| Vector a [angstrom 42.472 0.000 0.000 |a| = 42.472
CELL_TOP| Vector b [angstrom 0.000 42.472 0.000 |b| = 42.472
CELL_TOP| Vector c [angstrom 0.000 0.000 42.472 |c| = 42.472
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 76614.000
CELL| Vector a [angstrom]: 42.472 0.000 0.000 |a| = 42.472
CELL| Vector b [angstrom]: 0.000 42.472 0.000 |b| = 42.472
CELL| Vector c [angstrom]: 0.000 0.000 42.472 |c| = 42.472
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 76614.000
CELL_REF| Vector a [angstrom 42.472 0.000 0.000 |a| = 42.472
CELL_REF| Vector b [angstrom 0.000 42.472 0.000 |b| = 42.472
CELL_REF| Vector c [angstrom 0.000 0.000 42.472 |c| = 42.472
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
*******************************************************************************
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** ## ## ## ## ## ## ## #### ### ## ###### ###### **
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** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K Developers Group (2000 - 2014) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NN10
DFT| XC derivatives SPLINE2
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| BECKE88:
FUNCTIONAL| A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version}
FUNCTIONAL| LYP:
FUNCTIONAL| C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785 (1988) {LDA versi
FUNCTIONAL| on}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 175.0
QS| Using commensurate multigrids
QS| Multi grid cutoff [a.u.]: 1) grid level 175.0
QS| 2) grid level 43.8
QS| 3) grid level 10.9
QS| 4) grid level 2.7
QS| Grid level progression factor: 4.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 3.2E-06
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-13
QS| eps_rho_gspace: 1.0E-11
QS| eps_rho_rspace: 1.0E-11
QS| eps_gvg_rspace: 3.2E-06
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 3.2E-08
ATOMIC KIND INFORMATION
1. Atomic kind: C Number of atoms: 9
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q4
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 5.605331 0.322515
2.113016 0.213043
0.769911 -0.209686
0.348157 -0.219794
0.128212 -0.022789
1 2 3s 5.605331 0.552234
2.113016 0.082072
0.769911 0.007843
0.348157 0.136893
0.128212 0.074283
1 3 3px 5.605331 -0.703879
2.113016 -0.642521
0.769911 -0.374851
0.348157 -0.139743
0.128212 -0.027849
1 3 3py 5.605331 -0.703879
2.113016 -0.642521
0.769911 -0.374851
0.348157 -0.139743
0.128212 -0.027849
1 3 3pz 5.605331 -0.703879
2.113016 -0.642521
0.769911 -0.374851
0.348157 -0.139743
0.128212 -0.027849
1 4 4px 5.605331 -0.480376
2.113016 -0.552894
0.769911 -0.316145
0.348157 0.210505
0.128212 0.076095
1 4 4py 5.605331 -0.480376
2.113016 -0.552894
0.769911 -0.316145
0.348157 0.210505
0.128212 0.076095
1 4 4pz 5.605331 -0.480376
2.113016 -0.552894
0.769911 -0.316145
0.348157 0.210505
0.128212 0.076095
1 5 4dx2 5.605331 0.640026
2.113016 0.274300
0.769911 0.446711
0.348157 0.028674
0.128212 0.029790
1 5 4dxy 5.605331 1.108557
2.113016 0.475102
0.769911 0.773726
0.348157 0.049666
0.128212 0.051599
1 5 4dxz 5.605331 1.108557
2.113016 0.475102
0.769911 0.773726
0.348157 0.049666
0.128212 0.051599
1 5 4dy2 5.605331 0.640026
2.113016 0.274300
0.769911 0.446711
0.348157 0.028674
0.128212 0.029790
1 5 4dyz 5.605331 1.108557
2.113016 0.475102
0.769911 0.773726
0.348157 0.049666
0.128212 0.051599
1 5 4dz2 5.605331 0.640026
2.113016 0.274300
0.769911 0.446711
0.348157 0.028674
0.128212 0.029790
Potential information for GTH-BLYP-q4
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 4.374886
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.338066 -9.136269 1.429260
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.302322 9.665512
1 0.286379
2. Atomic kind: H Number of atoms: 36
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q1
Number of orbital shell sets: 1
Number of orbital shells: 3
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 5
Number of spherical basis functions: 5
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.068468 -0.133023
2.680223 -0.177618
0.791502 -0.258419
0.239116 -0.107525
0.082193 -0.014019
1 2 3s 10.068468 0.344673
2.680223 1.819821
0.791502 -0.999069
0.239116 0.017430
0.082193 0.082660
1 3 3px 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
1 3 3py 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
1 3 3pz 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
Potential information for GTH-BLYP-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.500000
Electronic configuration (s p d ...): 1
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200000 -4.195961 0.730498
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 45
- Shell sets: 45
- Shells: 153
- Primitive Cartesian functions: 225
- Cartesian basis functions: 306
- Spherical basis functions: 297
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 C 6 23.213000 2.485000 28.226000 4.00 12.0107
2 2 H 1 22.154000 2.308000 27.944000 1.00 1.0079
3 2 H 1 23.264000 3.313000 28.963000 1.00 1.0079
4 2 H 1 23.634000 1.563000 28.677000 1.00 1.0079
5 2 H 1 23.797000 2.757000 27.323000 1.00 1.0079
6 1 C 6 24.261000 26.373000 14.721000 4.00 12.0107
7 2 H 1 24.718000 27.114000 15.409000 1.00 1.0079
8 2 H 1 25.052000 25.918000 14.091000 1.00 1.0079
9 2 H 1 23.757000 25.582000 15.313000 1.00 1.0079
10 2 H 1 23.517000 26.880000 14.073000 1.00 1.0079
11 1 C 6 2.114000 8.706000 29.027000 4.00 12.0107
12 2 H 1 2.061000 9.413000 29.880000 1.00 1.0079
13 2 H 1 3.022000 8.918000 28.426000 1.00 1.0079
14 2 H 1 2.160000 7.666000 29.411000 1.00 1.0079
15 2 H 1 1.213000 8.825000 28.391000 1.00 1.0079
16 1 C 6 23.010000 13.312000 0.946000 4.00 12.0107
17 2 H 1 23.509000 13.888000 0.139000 1.00 1.0079
18 2 H 1 22.505000 12.426000 0.510000 1.00 1.0079
19 2 H 1 23.767000 12.980000 1.685000 1.00 1.0079
20 2 H 1 22.259000 13.956000 1.448000 1.00 1.0079
21 1 C 6 21.366000 1.604000 31.128000 4.00 12.0107
22 2 H 1 22.443000 1.688000 31.383000 1.00 1.0079
23 2 H 1 21.231000 0.825000 30.350000 1.00 1.0079
24 2 H 1 20.792000 1.324000 32.036000 1.00 1.0079
25 2 H 1 21.001000 2.578000 30.744000 1.00 1.0079
26 1 C 6 4.466000 0.666000 39.061000 4.00 12.0107
27 2 H 1 4.402000 -0.206000 39.743000 1.00 1.0079
28 2 H 1 4.457000 0.314000 38.009000 1.00 1.0079
29 2 H 1 3.598000 1.336000 39.234000 1.00 1.0079
30 2 H 1 5.406000 1.221000 39.256000 1.00 1.0079
31 1 C 6 38.649000 19.173000 34.531000 4.00 12.0107
32 2 H 1 37.957000 18.359000 34.831000 1.00 1.0079
33 2 H 1 38.651000 19.962000 35.310000 1.00 1.0079
34 2 H 1 39.673000 18.763000 34.417000 1.00 1.0079
35 2 H 1 38.314000 19.606000 33.566000 1.00 1.0079
36 1 C 6 22.852000 30.055000 14.682000 4.00 12.0107
37 2 H 1 22.298000 29.280000 14.115000 1.00 1.0079
38 2 H 1 23.816000 29.637000 15.036000 1.00 1.0079
39 2 H 1 23.046000 30.927000 14.024000 1.00 1.0079
40 2 H 1 22.246000 30.377000 15.555000 1.00 1.0079
41 1 C 6 21.823000 27.509000 17.108000 4.00 12.0107
42 2 H 1 21.052000 28.051000 17.694000 1.00 1.0079
43 2 H 1 22.789000 28.050000 17.180000 1.00 1.0079
44 2 H 1 21.943000 26.483000 17.512000 1.00 1.0079
45 2 H 1 21.508000 27.454000 16.046000 1.00 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
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.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-05
max_scf 10
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 175.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -240 239 Points: 480
PW_GRID| Bounds 2 -240 239 Points: 480
PW_GRID| Bounds 3 -240 239 Points: 480
PW_GRID| Volume element (a.u.^3) 0.4675E-02 Volume (a.u.^3) 517016.9053
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6912000.0 6912000 6912000
PW_GRID| G-Rays 14400.0 14400 14400
PW_GRID| Real Space Points 6912000.0 6912000 6912000
PW_GRID| Information for grid number 2
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 43.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -120 119 Points: 240
PW_GRID| Bounds 2 -120 119 Points: 240
PW_GRID| Bounds 3 -120 119 Points: 240
PW_GRID| Volume element (a.u.^3) 0.3740E-01 Volume (a.u.^3) 517016.9053
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 864000.0 864720 863520
PW_GRID| G-Rays 3600.0 3603 3598
PW_GRID| Real Space Points 864000.0 864000 864000
PW_GRID| Information for grid number 3
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 10.9
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.2992 Volume (a.u.^3) 517016.9053
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 108000.0 108240 107880
PW_GRID| G-Rays 900.0 902 899
PW_GRID| Real Space Points 108000.0 115200 100800
PW_GRID| Information for grid number 4
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 2.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -30 29 Points: 60
PW_GRID| Bounds 2 -30 29 Points: 60
PW_GRID| Bounds 3 -30 29 Points: 60
PW_GRID| Volume element (a.u.^3) 2.394 Volume (a.u.^3) 517016.9053
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 13500.0 13560 13440
PW_GRID| G-Rays 225.0 226 224
PW_GRID| Real Space Points 13500.0 14400 10800
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -240 239 Points: 480
RS_GRID| Bounds 2 -240 239 Points: 480
RS_GRID| Bounds 3 -240 239 Points: 480
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 24
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 24
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 168.0 168 168
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 168.0 168 168
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -120 119 Points: 240
RS_GRID| Bounds 2 -120 119 Points: 240
RS_GRID| Bounds 3 -120 119 Points: 240
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 24
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 24
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 108.0 108 108
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 108.0 108 108
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -30 29 Points: 60
RS_GRID| Bounds 2 -30 29 Points: 60
RS_GRID| Bounds 3 -30 29 Points: 60
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE PARTICLES (ROWS)
Process row Number of particles Number of matrix rows
0 11 -1
1 12 -1
2 12 -1
3 10 -1
Sum 45 -1
DISTRIBUTION OF THE PARTICLES (COLUMNS)
Process col Number of particles Number of matrix columns
0 11 -1
1 12 -1
2 12 -1
3 10 -1
Sum 45 -1
MD| Molecular Dynamics Protocol
MD| Ensemble Type NPT_F
MD| Number of Time Steps 15
MD| Time Step [fs] 0.50
MD| Temperature [K] 500.00
MD| Temperature tolerance [K] 0.00
MD| Pressure [Bar] 8.00
MD| Barostat time constant [ fs] 33.36
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
MD| Coordinates 1 ch4-blyp-8atm-9-5-pos-1.xyz
MD| Simulation Cel 1 ch4-blyp-8atm-9-5-1.cell
MD| Velocities 1 ch4-blyp-8atm-9-5-vel-1.xyz
MD| Energies 1 ch4-blyp-8atm-9-5-1.ener
MD| Dump 20 ch4-blyp-8atm-9-5-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.127201010E+09 0.256328285E+09 0.295705973E+09
ROT| X 0.428800955 -0.803228558 -0.413465384
ROT| Y 0.654332873 -0.039417981 0.755178597
ROT| Z -0.622878987 -0.594365296 0.508676383
ROT| Numer of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 45
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 132
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
THERMOSTAT| Thermostat Info for PARTICLES
THERMOSTAT| Type of thermostat Nose-Hoover-Chains
THERMOSTAT| Nose-Hoover-Chain length 3
THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 1000.00
THERMOSTAT| Order of Yoshida integrator 3
THERMOSTAT| Number of multiple time steps 2
THERMOSTAT| Initial Potential Energy 0.000000
THERMOSTAT| Initial Kinetic Energy 0.000792
THERMOSTAT| End of Thermostat Info for PARTICLES
THERMOSTAT| Thermostat Info for BAROSTAT
THERMOSTAT| Type of thermostat Canonical Sampling/Velocity Rescaling
THERMOSTAT| CSVR time constant [ fs] 1000.00
THERMOSTAT| Initial Kinetic Energy 0.000000
THERMOSTAT| End of Thermostat Info for BAROSTAT
************************** Velocities initialization **************************
Initial Temperature 500.00 K
COM velocity: 0.000000000000 0.000000000000 0.000000000000
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 248
Total number of matrix elements: 10832
Average number of particle pairs: 16
Maximum number of particle pairs: 28
Average number of matrix element: 677
Maximum number of matrix elements: 1153
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 248
Percentage non-zero blocks: 23.96
Average number of blocks per CPU: 16
Maximum number of blocks per CPU: 28
Average number of matrix elements per CPU: 687
Maximum number of matrix elements per CPU: 1163
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: C
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 4.00
Total number of electrons 6.00
Multiplicity not specified
S [ 2.00] 2.00
P 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.458219 -5.151349215699
2 0.159457 -5.236782957864
3 0.132058E-02 -5.248070424777
4 0.528259E-03 -5.248071149347
5 0.637565E-04 -5.248071283053
6 0.340817E-04 -5.248071284465
7 0.379823E-07 -5.248071285029
Energy components [Hartree] Total Energy :: -5.248071285029
Band Energy :: -1.052950124882
Kinetic Energy :: 3.532774194098
Potential Energy :: -8.780845479128
Virial (-V/T) :: 2.485538275782
Core Energy :: -8.436642057913
XC Energy :: -1.452424383243
Coulomb Energy :: 4.640995156127
Total Pseudopotential Energy :: -11.999056582505
Local Pseudopotential Energy :: -12.844495638067
Nonlocal Pseudopotential Energy :: 0.845439055562
Confinement :: 0.296403304934
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.408066 -11.104051
1 1 2.000 -0.118409 -3.222064
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.250128E-02 -0.375348162830
2 0.568882E-04 -0.375350001006
3 0.826851E-09 -0.375350001957
Energy components [Hartree] Total Energy :: -0.375350001957
Band Energy :: -0.076411041070
Kinetic Energy :: 0.771428021522
Potential Energy :: -1.146778023480
Virial (-V/T) :: 1.486565164196
Core Energy :: -0.456179877518
XC Energy :: -0.314218931967
Coulomb Energy :: 0.395048807528
Total Pseudopotential Energy :: -1.238644281395
Local Pseudopotential Energy :: -1.238644281395
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.110363823546
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.076411 -2.079250
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
72 72.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : DIIS : direct inversion
in the iterative subspace
using : - 7 DIIS vectors
- safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000
energy_gap : 0.08000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000003 -0.0000000003
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000008
Total charge density g-space grids: -0.0000000008
1 OT DIIS 0.15E+00 25.3 0.08891984 -66.0323522123 -6.60E+01
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
2 OT DIIS 0.15E+00 30.2 0.07492631 -68.7835858177 -2.75E+00
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
3 OT DIIS 0.15E+00 30.2 0.03143254 -71.7553544225 -2.97E+00
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
4 OT DIIS 0.15E+00 30.2 0.01528435 -72.1987930174 -4.43E-01
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000002 -0.0000000002
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
5 OT DIIS 0.15E+00 30.2 0.01467246 -72.2822294181 -8.34E-02
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
6 OT DIIS 0.15E+00 30.2 0.01057945 -72.3337218136 -5.15E-02
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
7 OT DIIS 0.15E+00 30.2 0.00360053 -72.3578178769 -2.41E-02
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
8 OT DIIS 0.15E+00 30.2 0.00242210 -72.3613469846 -3.53E-03
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
9 OT DIIS 0.15E+00 30.2 0.00094010 -72.3628101043 -1.46E-03
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
10 OT DIIS 0.15E+00 30.2 0.00046169 -72.3631358288 -3.26E-04
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
11 OT DIIS 0.15E+00 30.2 0.00029591 -72.3632470450 -1.11E-04
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
12 OT DIIS 0.15E+00 30.2 0.00017474 -72.3632909063 -4.39E-05
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
13 OT DIIS 0.15E+00 30.2 0.00009824 -72.3633131190 -2.22E-05
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
14 OT DIIS 0.15E+00 30.2 0.00007173 -72.3633204521 -7.33E-06
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
15 OT DIIS 0.15E+00 30.2 0.00005272 -72.3633219194 -1.47E-06
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
16 OT DIIS 0.15E+00 30.2 0.00002393 -72.3633231393 -1.22E-06
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
17 OT DIIS 0.15E+00 30.2 0.00002425 -72.3633233003 -1.61E-07
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
18 OT DIIS 0.15E+00 30.2 0.00001125 -72.3633234407 -1.40E-07
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
19 OT DIIS 0.15E+00 30.2 0.00000810 -72.3633234875 -4.68E-08
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
20 OT DIIS 0.15E+00 30.2 0.00000455 -72.3633235080 -2.05E-08
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
21 OT DIIS 0.15E+00 30.2 0.00000274 -72.3633235180 -9.94E-09
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
22 OT DIIS 0.15E+00 30.2 0.00000195 -72.3633235231 -5.11E-09
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
23 OT DIIS 0.15E+00 30.2 0.00000187 -72.3633235252 -2.11E-09
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
24 OT DIIS 0.15E+00 30.2 0.00000111 -72.3633235270 -1.78E-09
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
25 OT DIIS 0.15E+00 30.2 0.00000101 -72.3633235281 -1.10E-09
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
26 OT DIIS 0.15E+00 30.2 0.00000082 -72.3633235284 -3.68E-10
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
Overlap energy of the core charge distribution: 0.00000648874628
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.28263810502677
Hartree energy: 71.35550777803113
Exchange-correlation energy: -28.06551186129403
Total energy: -72.36332352842410
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -72.3633235284
outer SCF loop converged in 1 iterations or 26 steps
MULLIKEN POPULATION ANALYSIS
# Atom Element Kind Atomic population Net charge
1 C 1 4.331624 -0.331624
2 H 2 0.916657 0.083343
3 H 2 0.916802 0.083198
4 H 2 0.916937 0.083063
5 H 2 0.917971 0.082029
6 C 1 4.325193 -0.325193
7 H 2 0.919720 0.080280
8 H 2 0.918571 0.081429
9 H 2 0.917539 0.082461
10 H 2 0.919118 0.080882
11 C 1 4.333057 -0.333057
12 H 2 0.916810 0.083190
13 H 2 0.916750 0.083250
14 H 2 0.916618 0.083382
15 H 2 0.916765 0.083235
16 C 1 4.333009 -0.333009
17 H 2 0.916512 0.083488
18 H 2 0.916819 0.083181
19 H 2 0.916937 0.083063
20 H 2 0.916723 0.083277
21 C 1 4.331550 -0.331550
22 H 2 0.916682 0.083318
23 H 2 0.916980 0.083020
24 H 2 0.917656 0.082344
25 H 2 0.917141 0.082859
26 C 1 4.333023 -0.333023
27 H 2 0.916909 0.083091
28 H 2 0.916686 0.083314
29 H 2 0.916503 0.083497
30 H 2 0.916879 0.083121
31 C 1 4.332948 -0.332948
32 H 2 0.916588 0.083412
33 H 2 0.916927 0.083073
34 H 2 0.916849 0.083151
35 H 2 0.916688 0.083312
36 C 1 4.325973 -0.325973
37 H 2 0.920576 0.079424
38 H 2 0.919167 0.080833
39 H 2 0.918282 0.081718
40 H 2 0.916552 0.083448
41 C 1 4.326449 -0.326449
42 H 2 0.918639 0.081361
43 H 2 0.917837 0.082163
44 H 2 0.918594 0.081406
45 H 2 0.917793 0.082207
# Total charge 72.000000 0.000000
!-----------------------------------------------------------------------------!
Hirschfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 C 1 4.000 4.156 -0.156
2 H 2 1.000 0.961 0.039
3 H 2 1.000 0.961 0.039
4 H 2 1.000 0.961 0.039
5 H 2 1.000 0.962 0.038
6 C 1 4.000 4.156 -0.156
7 H 2 1.000 0.959 0.041
8 H 2 1.000 0.962 0.038
9 H 2 1.000 0.961 0.039
10 H 2 1.000 0.961 0.039
11 C 1 4.000 4.155 -0.155
12 H 2 1.000 0.961 0.039
13 H 2 1.000 0.961 0.039
14 H 2 1.000 0.961 0.039
15 H 2 1.000 0.961 0.039
16 C 1 4.000 4.155 -0.155
17 H 2 1.000 0.961 0.039
18 H 2 1.000 0.961 0.039
19 H 2 1.000 0.961 0.039
20 H 2 1.000 0.961 0.039
21 C 1 4.000 4.156 -0.156
22 H 2 1.000 0.961 0.039
23 H 2 1.000 0.961 0.039
24 H 2 1.000 0.962 0.038
25 H 2 1.000 0.961 0.039
26 C 1 4.000 4.155 -0.155
27 H 2 1.000 0.961 0.039
28 H 2 1.000 0.961 0.039
29 H 2 1.000 0.961 0.039
30 H 2 1.000 0.961 0.039
31 C 1 4.000 4.155 -0.155
32 H 2 1.000 0.961 0.039
33 H 2 1.000 0.961 0.039
34 H 2 1.000 0.961 0.039
35 H 2 1.000 0.961 0.039
36 C 1 4.000 4.156 -0.156
37 H 2 1.000 0.959 0.041
38 H 2 1.000 0.960 0.040
39 H 2 1.000 0.962 0.038
40 H 2 1.000 0.961 0.039
41 C 1 4.000 4.157 -0.157
42 H 2 1.000 0.962 0.038
43 H 2 1.000 0.961 0.039
44 H 2 1.000 0.961 0.039
45 H 2 1.000 0.961 0.039
Total Charge 0.001
!-----------------------------------------------------------------------------!
Trace(PS): 72.0000000000
Electronic density on regular grids: -72.0000000001 -0.0000000001
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.363323528766102
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = -0.723633235288E+02
INITIAL KINETIC ENERGY[hartree] = 0.104504906328E+00
INITIAL TEMPERATURE[K] = 500.000
INITIAL BAROSTAT TEMP[K] = 0.500000000000E+03
INITIAL PRESSURE[bar] = -0.994972294363E+02
INITIAL VOLUME[bohr^3] = 0.517016905331E+06
INITIAL CELL LNTHS[bohr] = 0.8026045E+02 0.8026045E+02 0.8026045E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 69750 cutoff [a.u.] 175.00
count for grid 2: 26888 cutoff [a.u.] 43.75
count for grid 3: 14760 cutoff [a.u.] 10.94
count for grid 4: 1024 cutoff [a.u.] 2.73
total gridlevel count : 112422
PW_GRID| Information for grid number 5
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 175.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -240 239 Points: 480
PW_GRID| Bounds 2 -240 239 Points: 480
PW_GRID| Bounds 3 -240 239 Points: 480
PW_GRID| Volume element (a.u.^3) 0.4657E-02 Volume (a.u.^3) 515032.7805
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6912000.0 6912000 6912000
PW_GRID| G-Rays 14400.0 14400 14400
PW_GRID| Real Space Points 6912000.0 6912000 6912000
PW_GRID| Information for grid number 6
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 43.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -120 119 Points: 240
PW_GRID| Bounds 2 -120 119 Points: 240
PW_GRID| Bounds 3 -120 119 Points: 240
PW_GRID| Volume element (a.u.^3) 0.3726E-01 Volume (a.u.^3) 515032.7805
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 864000.0 864720 863520
PW_GRID| G-Rays 3600.0 3603 3598
PW_GRID| Real Space Points 864000.0 864000 864000
PW_GRID| Information for grid number 7
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 10.9
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.2981 Volume (a.u.^3) 515032.7805
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 108000.0 108240 107880
PW_GRID| G-Rays 900.0 902 899
PW_GRID| Real Space Points 108000.0 115200 100800
PW_GRID| Information for grid number 8
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 2.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -30 29 Points: 60
PW_GRID| Bounds 2 -30 29 Points: 60
PW_GRID| Bounds 3 -30 29 Points: 60
PW_GRID| Volume element (a.u.^3) 2.384 Volume (a.u.^3) 515032.7805
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 13500.0 13560 13440
PW_GRID| G-Rays 225.0 226 224
PW_GRID| Real Space Points 13500.0 14400 10800
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -240 239 Points: 480
RS_GRID| Bounds 2 -240 239 Points: 480
RS_GRID| Bounds 3 -240 239 Points: 480
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 24
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 24
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 168.0 168 168
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 168.0 168 168
RS_GRID| Information for grid number 6
RS_GRID| Bounds 1 -120 119 Points: 240
RS_GRID| Bounds 2 -120 119 Points: 240
RS_GRID| Bounds 3 -120 119 Points: 240
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 24
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 24
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 108.0 108 108
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 108.0 108 108
RS_GRID| Information for grid number 7
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 8
RS_GRID| Bounds 1 -30 29 Points: 60
RS_GRID| Bounds 2 -30 29 Points: 60
RS_GRID| Bounds 3 -30 29 Points: 60
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 248
Total number of matrix elements: 10832
Average number of particle pairs: 16
Maximum number of particle pairs: 28
Average number of matrix element: 677
Maximum number of matrix elements: 1153
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 248
Percentage non-zero blocks: 23.96
Average number of blocks per CPU: 16
Maximum number of blocks per CPU: 28
Average number of matrix elements per CPU: 687
Maximum number of matrix elements per CPU: 1163
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : DIIS : direct inversion
in the iterative subspace
using : - 7 DIIS vectors
- safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000
energy_gap : 0.08000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 72.0000000000
Electronic density on regular grids: -71.9999999996 0.0000000004
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000001
Total charge density g-space grids: -0.0000000001
1 OT DIIS 0.15E+00 26.4 0.00089560 -72.3607606218 -7.24E+01
Trace(PS): 72.0000000000
Electronic density on regular grids: -71.9999999996 0.0000000004
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000001
Total charge density g-space grids: -0.0000000001
2 OT DIIS 0.15E+00 31.3 0.00035519 -72.3615172219 -7.57E-04
Trace(PS): 72.0000000000
Electronic density on regular grids: -71.9999999996 0.0000000004
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000001
Total charge density g-space grids: -0.0000000001
3 OT DIIS 0.15E+00 31.4 0.00014735 -72.3616335113 -1.16E-04
Trace(PS): 72.0000000000
Electronic density on regular grids: -71.9999999996 0.0000000004
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000001
Total charge density g-space grids: -0.0000000001
4 OT DIIS 0.15E+00 31.4 0.00001106 -72.3616555938 -2.21E-05
Trace(PS): 72.0000000000
Electronic density on regular grids: -71.9999999996 0.0000000004
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000001
Total charge density g-space grids: -0.0000000001
5 OT DIIS 0.15E+00 31.4 0.00000299 -72.3616557349 -1.41E-07
Trace(PS): 72.0000000000
Electronic density on regular grids: -71.9999999996 0.0000000004
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000001
Total charge density g-space grids: -0.0000000001
6 OT DIIS 0.15E+00 31.3 0.00000082 -72.3616557452 -1.02E-08
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -71.9999999996 0.0000000004
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000001
Total charge density g-space grids: -0.0000000001
Overlap energy of the core charge distribution: 0.00000735510638
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.38780216136715
Hartree energy: 71.28569194567697
Exchange-correlation energy: -28.09919316837787
Total energy: -72.36165574516158
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -72.3616557452
outer SCF loop converged in 1 iterations or 6 steps
MULLIKEN POPULATION ANALYSIS
# Atom Element Kind Atomic population Net charge
1 C 1 4.328128 -0.328128
2 H 2 0.919858 0.080142
3 H 2 0.916644 0.083356
4 H 2 0.915382 0.084618
5 H 2 0.919617 0.080383
6 C 1 4.327148 -0.327148
7 H 2 0.918525 0.081475
8 H 2 0.920030 0.079970
9 H 2 0.915677 0.084323
10 H 2 0.918071 0.081929
11 C 1 4.341296 -0.341296
12 H 2 0.916111 0.083889
13 H 2 0.911249 0.088751
14 H 2 0.913039 0.086961
15 H 2 0.918305 0.081695
16 C 1 4.323571 -0.323571
17 H 2 0.916886 0.083114
18 H 2 0.920818 0.079182
19 H 2 0.919797 0.080203
20 H 2 0.918928 0.081072
21 C 1 4.324443 -0.324443
22 H 2 0.916284 0.083716
23 H 2 0.924831 0.075169
24 H 2 0.917302 0.082698
25 H 2 0.917513 0.082487
26 C 1 4.335405 -0.335405
27 H 2 0.918921 0.081079
28 H 2 0.923282 0.076718
29 H 2 0.914140 0.085860
30 H 2 0.908252 0.091748
31 C 1 4.322148 -0.322148
32 H 2 0.922234 0.077766
33 H 2 0.918252 0.081748
34 H 2 0.922190 0.077810
35 H 2 0.915177 0.084823
36 C 1 4.323399 -0.323399
37 H 2 0.919668 0.080332
38 H 2 0.920250 0.079750
39 H 2 0.919887 0.080113
40 H 2 0.917198 0.082802
41 C 1 4.322091 -0.322091
42 H 2 0.916903 0.083097
43 H 2 0.919478 0.080522
44 H 2 0.922221 0.077779
45 H 2 0.919454 0.080546
# Total charge 72.000000 0.000000
!-----------------------------------------------------------------------------!
Hirschfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 C 1 4.000 4.158 -0.158
2 H 2 1.000 0.960 0.040
3 H 2 1.000 0.960 0.040
4 H 2 1.000 0.960 0.040
5 H 2 1.000 0.961 0.039
6 C 1 4.000 4.155 -0.155
7 H 2 1.000 0.960 0.040
8 H 2 1.000 0.963 0.037
9 H 2 1.000 0.961 0.039
10 H 2 1.000 0.961 0.039
11 C 1 4.000 4.149 -0.149
12 H 2 1.000 0.963 0.037
13 H 2 1.000 0.963 0.037
14 H 2 1.000 0.962 0.038
15 H 2 1.000 0.962 0.038
16 C 1 4.000 4.161 -0.161
17 H 2 1.000 0.959 0.041
18 H 2 1.000 0.959 0.041
19 H 2 1.000 0.960 0.040
20 H 2 1.000 0.960 0.040
21 C 1 4.000 4.161 -0.161
22 H 2 1.000 0.961 0.039
23 H 2 1.000 0.959 0.041
24 H 2 1.000 0.961 0.039
25 H 2 1.000 0.959 0.041
26 C 1 4.000 4.153 -0.153
27 H 2 1.000 0.961 0.039
28 H 2 1.000 0.961 0.039
29 H 2 1.000 0.962 0.038
30 H 2 1.000 0.963 0.037
31 C 1 4.000 4.162 -0.162
32 H 2 1.000 0.959 0.041
33 H 2 1.000 0.960 0.040
34 H 2 1.000 0.959 0.041
35 H 2 1.000 0.960 0.040
36 C 1 4.000 4.158 -0.158
37 H 2 1.000 0.959 0.041
38 H 2 1.000 0.959 0.041
39 H 2 1.000 0.962 0.038
40 H 2 1.000 0.960 0.040
41 C 1 4.000 4.160 -0.160
42 H 2 1.000 0.962 0.038
43 H 2 1.000 0.960 0.040
44 H 2 1.000 0.960 0.040
45 H 2 1.000 0.961 0.039
Total Charge 0.001
!-----------------------------------------------------------------------------!
Trace(PS): 72.0000000000
Electronic density on regular grids: -71.9999999996 0.0000000004
Core density on regular grids: 71.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000001
Total charge density g-space grids: -0.0000000001
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