mirror of https://gitlab.com/QEF/q-e.git
868 lines
57 KiB
Plaintext
868 lines
57 KiB
Plaintext
RUNNING ,mpirun -np 4 /home/hyk/Codes/Ab_Initio_package/QE_gitlab_official/test-suite/..//bin/cp.x -nk 1 -nd 1 -nb 1 -nt 1 -input h2o-nspin2.in
|
|
|
|
Program CP v.6.7GPU starts on 29Jun2021 at 14:54:35
|
|
|
|
This program is part of the open-source Quantum ESPRESSO suite
|
|
for quantum simulation of materials; please cite
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
|
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
|
|
URL http://www.quantum-espresso.org",
|
|
in publications or presentations arising from this work. More details at
|
|
http://www.quantum-espresso.org/quote
|
|
|
|
Parallel version (MPI), running on 4 processors
|
|
|
|
MPI processes distributed on 1 nodes
|
|
R & G space division: proc/nbgrp/npool/nimage = 4
|
|
6268 MiB available memory on the printing compute node when the environment starts
|
|
|
|
Reading input from h2o-nspin2.in
|
|
|
|
Job Title: Water Molecule
|
|
|
|
|
|
Atomic Pseudopotentials Parameters
|
|
----------------------------------
|
|
|
|
Reading pseudopotential for specie # 1 from file :
|
|
/home/hyk/Codes/Ab_Initio_package/QE_gitlab_official/test-suite/..//pseudo/O.blyp-mt.UPF
|
|
file type is xml
|
|
|
|
Reading pseudopotential for specie # 2 from file :
|
|
/home/hyk/Codes/Ab_Initio_package/QE_gitlab_official/test-suite/..//pseudo/H.blyp-vbc.UPF
|
|
file type is xml
|
|
|
|
|
|
Main Simulation Parameters (from input)
|
|
---------------------------------------
|
|
Restart Mode = -1 from_scratch
|
|
Number of MD Steps = 147
|
|
Print out every 147 MD Steps
|
|
Reads from unit = 51
|
|
Writes to unit = 51
|
|
MD Simulation time step = 5.00
|
|
Electronic fictitious mass (emass) = 400.00
|
|
emass cut-off = 2.50
|
|
|
|
Simulation Cell Parameters (from input)
|
|
external pressure = 0.00 [KBar]
|
|
wmass (calculated) = 2493.41 [AU]
|
|
ibrav = 14
|
|
alat = 12.00000000
|
|
a1 = 12.00000000 0.00000000 0.00000000
|
|
a2 = 0.00000000 12.00000000 0.00000000
|
|
a3 = 0.00000000 0.00000000 12.00000000
|
|
|
|
b1 = 0.08333333 0.00000000 0.00000000
|
|
b2 = 0.00000000 0.08333333 0.00000000
|
|
b3 = 0.00000000 0.00000000 0.08333333
|
|
omega = 1728.00000000
|
|
|
|
Energy Cut-offs
|
|
---------------
|
|
Ecutwfc = 40.0 Ry, Ecutrho = 160.0 Ry, Ecuts = 160.0 Ry
|
|
Gcutwfc = 12.1 , Gcutrho = 24.2 Gcuts = 24.2
|
|
NOTA BENE: refg, mmx = 0.050000 3840
|
|
Eigenvalues calculated without the kinetic term contribution
|
|
Orthog. with lagrange multipliers : eps = 0.10E-08, max = 300
|
|
verlet algorithm for electron dynamics
|
|
with friction frice = 0.2000 , grease = 1.0000
|
|
Electron dynamics : the temperature is not controlled
|
|
initial random displacement of el. coordinates with amplitude= 0.020000
|
|
|
|
Electronic states
|
|
-----------------
|
|
Local Spin Density calculation
|
|
Number of Electrons= 8
|
|
Spins up = 4, occupations:
|
|
1.00 1.00 1.00 1.00
|
|
Spins down = 4, occupations:
|
|
1.00 1.00 1.00 1.00
|
|
|
|
|
|
Exchange and correlations functionals
|
|
-------------------------------------
|
|
Exchange-correlation= SLA LYP B88 BLYP
|
|
( 1 3 1 3 0 0 0)
|
|
|
|
|
|
Ions Simulation Parameters
|
|
--------------------------
|
|
Ions are not allowed to move
|
|
Ionic position (from input)
|
|
sorted by specie, and converted to real a.u. coordinates
|
|
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.50 (a.u.)
|
|
0.009900 0.009900 0.000000
|
|
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.50 (a.u.)
|
|
1.832500 -0.224300 -0.000100
|
|
-0.224300 1.832500 0.000200
|
|
Ionic position read from input file
|
|
|
|
|
|
Cell Dynamics Parameters (from STDIN)
|
|
-------------------------------------
|
|
internal stress tensor calculated
|
|
Starting cell generated from CELLDM
|
|
Constant VOLUME Molecular dynamics
|
|
cell parameters are not allowed to move
|
|
|
|
Verbosity: iverbosity = 1
|
|
|
|
|
|
|
|
Simulation dimensions initialization
|
|
------------------------------------
|
|
|
|
unit vectors of full simulation cell
|
|
in real space: in reciprocal space (units 2pi/alat):
|
|
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
|
|
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
|
|
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 455 455 112 14719 14719 1811
|
|
Max 458 458 116 14726 14726 1814
|
|
Sum 1829 1829 457 58893 58893 7249
|
|
|
|
Using Pencil Decomposition
|
|
|
|
|
|
Real Mesh
|
|
---------
|
|
Global Dimensions Local Dimensions Processor Grid
|
|
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
|
50 50 50 50 50 13 1 1 4
|
|
Array leading dimensions ( nr1x, nr2x, nr3x ) = 50 50 50
|
|
Local number of cell to store the grid ( nrxx ) = 32500
|
|
Number of x-y planes for each processors:
|
|
| 50, 13 | 50, 13 | 50, 12 | 50, 12 |
|
|
Using Pencil Decomposition
|
|
|
|
Smooth Real Mesh
|
|
----------------
|
|
Global Dimensions Local Dimensions Processor Grid
|
|
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
|
50 50 50 50 50 13 1 1 4
|
|
Array leading dimensions ( nr1x, nr2x, nr3x ) = 50 50 50
|
|
Local number of cell to store the grid ( nrxx ) = 32500
|
|
Number of x-y planes for each processors:
|
|
| 50, 13 | 50, 13 | 50, 12 | 50, 12 |
|
|
Using Pencil Decomposition
|
|
|
|
Reciprocal Space Mesh
|
|
---------------------
|
|
Large Mesh
|
|
Global(ngm_g) MinLocal MaxLocal Average
|
|
29447 7360 7363 7361.75
|
|
Smooth Mesh
|
|
Global(ngms_g) MinLocal MaxLocal Average
|
|
29447 7360 7363 7361.75
|
|
Wave function Mesh
|
|
Global(ngw_g) MinLocal MaxLocal Average
|
|
3625 906 907 906.25
|
|
|
|
|
|
System geometry initialization
|
|
------------------------------
|
|
ibrav = 14 cell parameters read from input file
|
|
|
|
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
a serial algorithm will be used
|
|
|
|
|
|
Matrix Multiplication Performances
|
|
ortho mmul, time for parallel driver = 0.00000 with 1 procs
|
|
|
|
Constraints matrixes will be distributed block like on
|
|
ortho sub-group = 1* 1 procs
|
|
|
|
|
|
|
|
Pseudopotentials initialization
|
|
-------------------------------
|
|
|
|
|
|
Common initialization
|
|
|
|
Specie: 1
|
|
1 indv= 1 ang. mom= 0
|
|
|
|
dion
|
|
0.2253
|
|
|
|
Specie: 2
|
|
|
|
dion
|
|
------------------------DYNAMICS IN THE WANNIER BASIS--------------------------
|
|
DYNAMICS PARAMETERS
|
|
FICTITIOUS MASS PARAMETER USED FOR SPREAD OPTIMIZATION = 500.0
|
|
TIME STEP USED FOR DAMPED DYNAMICS = 4.0000000
|
|
DAMPING COEFFICIENT USED FOR WANNIER FUNCTION SPREAD OPTIMIZATION = 0.3000000
|
|
20 STEPS OF DAMPED MOLECULAR DYNAMICS FOR OPTIMIZATION OF THE SPREAD
|
|
AVERAGE WANNIER FUNCTION SPREAD WRITTEN TO FORT.24
|
|
INDIVIDUAL WANNIER FUNCTION SPREAD WRITTEN TO ./h2o.spr
|
|
WANNIER CENTERS WRITTEN TO ./h2o.wfc
|
|
SOME PERTINENT RUN-TIME INFORMATION WRITTEN TO FORT.27
|
|
-------------------------------------------------------------------------------
|
|
|
|
wannier_startup IBRAV SELECTED: 14
|
|
WANNIER SETUP : check G vectors and weights
|
|
inw = 1: 1 0 0 1.000000
|
|
inw = 2: 0 1 0 1.000000
|
|
inw = 3: 0 0 1 1.000000
|
|
inw = 4: 1 1 0 0.000000
|
|
inw = 5: 0 1 1 0.000000
|
|
inw = 6: 1 0 1 0.000000
|
|
Translations to be done 6
|
|
ibrav selected: 14
|
|
Translation 1 for 3625 G vectors
|
|
Translation 2 for 3625 G vectors
|
|
Translation 3 for 907 G vectors
|
|
Translation 4 for 3625 G vectors
|
|
Translation 5 for 3625 G vectors
|
|
Translation 6 for 3625 G vectors
|
|
|
|
|
|
Cell parameters from input file are used in electron mass preconditioning
|
|
init_tpiba2= 0.27415568
|
|
|
|
Short Legend and Physical Units in the Output
|
|
---------------------------------------------
|
|
NFI [int] - step index
|
|
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
|
|
TEMPH [K] - Temperature of the fictitious cell dynamics
|
|
TEMP [K] - Ionic temperature
|
|
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
|
|
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
|
|
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
|
|
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
|
|
|
|
|
|
|
|
Wave Initialization: random initial wave-functions
|
|
Occupation number from init
|
|
spin = 1 nbnd = 4
|
|
1.00 1.00 1.00 1.00
|
|
spin = 2 nbnd = 4
|
|
1.00 1.00 1.00 1.00
|
|
|
|
formf: eself= 30.31961
|
|
formf: vps(g=0)= -0.0020647 rhops(g=0)= -0.0034132
|
|
formf: vps(g=0)= -0.0020586 rhops(g=0)= -0.0033552
|
|
formf: vps(g=0)= -0.0020586 rhops(g=0)= -0.0033552
|
|
formf: vps(g=0)= -0.0020586 rhops(g=0)= -0.0033552
|
|
formf: vps(g=0)= -0.0020520 rhops(g=0)= -0.0032982
|
|
formf: sum_g vps(g)= -1.7827723 sum_g rhops(g)= -4.3110817
|
|
formf: vps(g=0)= -0.0004762 rhops(g=0)= -0.0005689
|
|
formf: vps(g=0)= -0.0004718 rhops(g=0)= -0.0005592
|
|
formf: vps(g=0)= -0.0004718 rhops(g=0)= -0.0005592
|
|
formf: vps(g=0)= -0.0004718 rhops(g=0)= -0.0005592
|
|
formf: vps(g=0)= -0.0004675 rhops(g=0)= -0.0005497
|
|
formf: sum_g vps(g)= -1.9554603 sum_g rhops(g)= -0.7185136
|
|
Delta V(G=0): 0.003636Ry, 0.098943eV
|
|
|
|
from rhoofr: total integrated electronic density
|
|
spin up
|
|
in g-space = 4.000000 in r-space = 4.000000
|
|
spin down
|
|
in g-space = 4.000000 in r-space = 4.000000
|
|
Total Electronic Pressure (GPa) 139.17260 0
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
1 0.438585167047527 0.0 0.00 10.965004100927 10.965004100927 10.965004100927 11.403589267974 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.795E-03 Not Generated
|
|
MLWF step 20 Convergence = 7.639E-04 Not Generated
|
|
2 1.785101062791869 0.0 0.00 9.694542559758 9.694542559758 9.694542559758 11.479643622549 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.374E-03 Not Generated
|
|
MLWF step 20 Convergence = 7.039E-05 Not Generated
|
|
3 2.846961260375873 0.0 0.00 7.953638038392 7.953638038392 7.953638038392 10.800599298768 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.491E-03 Not Generated
|
|
MLWF step 20 Convergence = 9.043E-05 Not Generated
|
|
4 3.655141150026691 0.0 0.00 5.873192443794 5.873192443794 5.873192443794 9.528333593821 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.627E-04 Not Generated
|
|
MLWF step 20 Convergence = 4.680E-04 Not Generated
|
|
5 3.913192929723105 0.0 0.00 3.503575881447 3.503575881447 3.503575881447 7.416768811170 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 7.967E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.616E-03 Not Generated
|
|
6 4.437745616119523 0.0 0.00 0.896585166773 0.896585166773 0.896585166773 5.334330782893 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 6.370E-03 Not Generated
|
|
MLWF step 20 Convergence = 8.553E-03 Not Generated
|
|
7 6.806846069504116 0.0 0.00 -1.737922925630 -1.737922925630 -1.737922925630 5.068923143874 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 8.905E-03 Not Generated
|
|
MLWF step 20 Convergence = 6.809E-03 Not Generated
|
|
8 9.813693355349280 0.0 0.00 -3.984267743380 -3.984267743380 -3.984267743380 5.829425611969 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.919E-03 Not Generated
|
|
MLWF step 20 Convergence = 4.447E-03 Not Generated
|
|
9 7.045179679188491 0.0 0.00 -5.544882218934 -5.544882218934 -5.544882218934 1.500297460255 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.152E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.545E-03 Not Generated
|
|
10 3.974034258947396 0.0 0.00 -6.607731210611 -6.607731210611 -6.607731210611 -2.633696951664 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.257E-04 Not Generated
|
|
MLWF step 20 Convergence = 5.807E-04 Not Generated
|
|
11 2.191973500535366 0.0 0.00 -7.371395624960 -7.371395624960 -7.371395624960 -5.179422124425 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.494E-04 Not Generated
|
|
MLWF step 20 Convergence = 8.630E-05 Not Generated
|
|
12 1.374395172573050 0.0 0.00 -7.975098877879 -7.975098877879 -7.975098877879 -6.600703705306 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.535E-06 Not Generated
|
|
MLWF step 20 Convergence = 2.046E-04 Not Generated
|
|
13 0.949106039381223 0.0 0.00 -8.485410908114 -8.485410908114 -8.485410908114 -7.536304868733 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.610E-05 Not Generated
|
|
MLWF step 20 Convergence = 2.663E-04 Not Generated
|
|
14 0.753383920513797 0.0 0.00 -8.932740260181 -8.932740260181 -8.932740260181 -8.179356339668 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.011E-05 Not Generated
|
|
MLWF step 20 Convergence = 3.231E-04 Not Generated
|
|
15 0.660172397183553 0.0 0.00 -9.329535125194 -9.329535125194 -9.329535125194 -8.669362728011 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.600E-05 Not Generated
|
|
MLWF step 20 Convergence = 2.920E-04 Not Generated
|
|
16 0.584974055060068 0.0 0.00 -9.680811919225 -9.680811919225 -9.680811919225 -9.095837864165 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.045E-05 Not Generated
|
|
MLWF step 20 Convergence = 1.858E-04 Not Generated
|
|
17 0.512613664984963 0.0 0.00 -9.991842956169 -9.991842956169 -9.991842956169 -9.479229291184 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.658E-04 Not Generated
|
|
MLWF step 20 Convergence = 9.910E-05 Not Generated
|
|
18 0.470572123313465 0.0 0.00 -10.270694926120 -10.270694926120 -10.270694926120 -9.800122802807 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 6.886E-04 Not Generated
|
|
MLWF step 20 Convergence = 7.573E-05 Not Generated
|
|
19 0.511750154265552 0.0 0.00 -10.527009832596 -10.527009832596 -10.527009832596 -10.015259678330 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.395E-03 Not Generated
|
|
MLWF step 20 Convergence = 8.522E-05 Not Generated
|
|
20 0.758869103189074 0.0 0.00 -10.769636094880 -10.769636094880 -10.769636094880 -10.010766991691 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.126E-03 Not Generated
|
|
MLWF step 20 Convergence = 8.570E-05 Not Generated
|
|
21 1.281812000777321 0.0 0.00 -11.004456428739 -11.004456428739 -11.004456428739 -9.722644427961 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.817E-03 Not Generated
|
|
MLWF step 20 Convergence = 6.492E-05 Not Generated
|
|
22 1.383692585707406 0.0 0.00 -11.233268420017 -11.233268420017 -11.233268420017 -9.849575834310 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 9.060E-05 Not Generated
|
|
MLWF step 20 Convergence = 3.326E-05 Not Generated
|
|
23 0.824307362880654 0.0 0.00 -11.457847842854 -11.457847842854 -11.457847842854 -10.633540479973 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.002E-05 Not Generated
|
|
MLWF step 20 Convergence = 1.578E-06 Not Generated
|
|
24 0.442482756970404 0.0 0.00 -11.684736894521 -11.684736894521 -11.684736894521 -11.242254137551 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.486E-05 Not Generated
|
|
MLWF step 20 Convergence = 2.756E-05 Not Generated
|
|
25 0.359523528259145 0.0 0.00 -11.919320947237 -11.919320947237 -11.919320947237 -11.559797418978 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.434E-05 Not Generated
|
|
MLWF step 20 Convergence = 5.746E-05 Not Generated
|
|
26 0.366071595437444 0.0 0.00 -12.161214460977 -12.161214460977 -12.161214460977 -11.795142865540 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.748E-05 Not Generated
|
|
MLWF step 20 Convergence = 8.593E-05 Not Generated
|
|
27 0.381126664955119 0.0 0.00 -12.406492950432 -12.406492950432 -12.406492950432 -12.025366285477 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.404E-05 Not Generated
|
|
MLWF step 20 Convergence = 1.097E-04 Not Generated
|
|
28 0.397724211361727 0.0 0.00 -12.650756765527 -12.650756765527 -12.650756765527 -12.253032554165 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.521E-05 Not Generated
|
|
MLWF step 20 Convergence = 1.279E-04 Not Generated
|
|
29 0.412266814184897 0.0 0.00 -12.890288206979 -12.890288206979 -12.890288206979 -12.478021392794 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.520E-05 Not Generated
|
|
MLWF step 20 Convergence = 1.400E-04 Not Generated
|
|
30 0.420904561186443 0.0 0.00 -13.122253739280 -13.122253739280 -13.122253739280 -12.701349178093 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.308E-05 Not Generated
|
|
MLWF step 20 Convergence = 1.428E-04 Not Generated
|
|
31 0.422062354414813 0.0 0.00 -13.344675536228 -13.344675536228 -13.344675536228 -12.922613181813 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.751E-05 Not Generated
|
|
MLWF step 20 Convergence = 1.329E-04 Not Generated
|
|
32 0.415302262214299 0.0 0.00 -13.556350234319 -13.556350234319 -13.556350234319 -13.141047972105 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.517E-05 Not Generated
|
|
MLWF step 20 Convergence = 1.109E-04 Not Generated
|
|
33 0.400610518438502 0.0 0.00 -13.756712441223 -13.756712441223 -13.756712441223 -13.356101922785 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.413E-05 Not Generated
|
|
MLWF step 20 Convergence = 8.318E-05 Not Generated
|
|
34 0.378814961014557 0.0 0.00 -13.945670221973 -13.945670221973 -13.945670221973 -13.566855260958 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 6.377E-05 Not Generated
|
|
MLWF step 20 Convergence = 5.821E-05 Not Generated
|
|
35 0.352114762123714 0.0 0.00 -14.123425185558 -14.123425185558 -14.123425185558 -13.771310423434 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 7.395E-05 Not Generated
|
|
MLWF step 20 Convergence = 4.180E-05 Not Generated
|
|
36 0.323774905877242 0.0 0.00 -14.290313336867 -14.290313336867 -14.290313336867 -13.966538430990 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 8.455E-05 Not Generated
|
|
MLWF step 20 Convergence = 3.431E-05 Not Generated
|
|
37 0.296991031798713 0.0 0.00 -14.446694933534 -14.446694933534 -14.446694933534 -14.149703901735 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 9.505E-05 Not Generated
|
|
MLWF step 20 Convergence = 3.220E-05 Not Generated
|
|
38 0.273749315430345 0.0 0.00 -14.592911705418 -14.592911705418 -14.592911705418 -14.319162389987 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.044E-04 Not Generated
|
|
MLWF step 20 Convergence = 3.134E-05 Not Generated
|
|
39 0.254437841825849 0.0 0.00 -14.729304289349 -14.729304289349 -14.729304289349 -14.474866447523 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.110E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.930E-05 Not Generated
|
|
40 0.238255484917776 0.0 0.00 -14.856260590214 -14.856260590214 -14.856260590214 -14.618005105296 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.131E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.549E-05 Not Generated
|
|
41 0.223923179147635 0.0 0.00 -14.974258736766 -14.974258736766 -14.974258736766 -14.750335557619 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.092E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.041E-05 Not Generated
|
|
42 0.210236929691594 0.0 0.00 -15.083879605597 -15.083879605597 -15.083879605597 -14.873642675906 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 9.887E-05 Not Generated
|
|
MLWF step 20 Convergence = 1.481E-05 Not Generated
|
|
43 0.196346231725280 0.0 0.00 -15.185782596462 -15.185782596462 -15.185782596462 -14.989436364736 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 8.304E-05 Not Generated
|
|
MLWF step 20 Convergence = 9.377E-06 Not Generated
|
|
44 0.181858183170644 0.0 0.00 -15.280658188391 -15.280658188391 -15.280658188391 -15.098800005220 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 6.373E-05 Not Generated
|
|
MLWF step 20 Convergence = 4.581E-06 Not Generated
|
|
45 0.166848532218013 0.0 0.00 -15.369175681951 -15.369175681951 -15.369175681951 -15.202327149733 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.345E-05 Not Generated
|
|
MLWF step 20 Convergence = 6.842E-07 Generated
|
|
46 0.151787064248348 0.0 0.00 -15.451940172488 -15.451940172488 -15.451940172488 -15.300153108239 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.435E-05 Not Generated
|
|
MLWF step 14 Convergence = 8.554E-07 Generated
|
|
47 0.135527113088109 0.0 0.00 -15.529468684880 -15.529468684880 -15.529468684880 -15.393941571792 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 7.811E-06 Not Generated
|
|
MLWF step 12 Convergence = 9.769E-07 Generated
|
|
48 0.121995925159074 0.0 0.00 -15.602185664679 -15.602185664679 -15.602185664679 -15.480189739520 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.875E-06 Not Generated
|
|
MLWF step 10 Convergence = 3.416E-07 Generated
|
|
49 0.111421725726690 0.0 0.00 -15.670428766190 -15.670428766190 -15.670428766190 -15.559007040463 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.675E-05 Not Generated
|
|
MLWF step 7 Convergence = 5.940E-07 Generated
|
|
50 0.103536201304902 0.0 0.00 -15.734467875780 -15.734467875780 -15.734467875780 -15.630931674475 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.470E-05 Not Generated
|
|
MLWF step 6 Convergence = 8.279E-07 Generated
|
|
51 0.100143715098782 0.0 0.00 -15.794527692275 -15.794527692275 -15.794527692275 -15.694383977176 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.948E-05 Not Generated
|
|
MLWF step 6 Convergence = 4.624E-07 Generated
|
|
52 0.102588039052716 0.0 0.00 -15.850808254781 -15.850808254781 -15.850808254781 -15.748220215729 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.051E-05 Not Generated
|
|
MLWF step 4 Convergence = 3.315E-07 Generated
|
|
53 0.111497261098442 0.0 0.00 -15.903502030030 -15.903502030030 -15.903502030030 -15.792004768932 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.835E-05 Not Generated
|
|
MLWF step 4 Convergence = 2.775E-07 Generated
|
|
54 0.128936006569086 0.0 0.00 -15.952806184607 -15.952806184607 -15.952806184607 -15.823870178038 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.771E-05 Not Generated
|
|
MLWF step 3 Convergence = 9.226E-07 Generated
|
|
55 0.152736141316342 0.0 0.00 -15.998929267296 -15.998929267296 -15.998929267296 -15.846193125980 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.723E-05 Not Generated
|
|
MLWF step 4 Convergence = 1.217E-08 Generated
|
|
56 0.175922422451210 0.0 0.00 -16.042092378520 -16.042092378520 -16.042092378520 -15.866169956069 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.813E-05 Not Generated
|
|
MLWF step 3 Convergence = 4.144E-07 Generated
|
|
57 0.184511012195247 0.0 0.00 -16.082526064393 -16.082526064393 -16.082526064393 -15.898015052198 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 7.393E-05 Not Generated
|
|
MLWF step 3 Convergence = 7.201E-07 Generated
|
|
58 0.170081342468855 0.0 0.00 -16.120467130359 -16.120467130359 -16.120467130359 -15.950385787890 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 6.818E-05 Not Generated
|
|
MLWF step 2 Convergence = 7.500E-07 Generated
|
|
59 0.137816724994814 0.0 0.00 -16.156162639814 -16.156162639814 -16.156162639814 -16.018345914820 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.668E-05 Not Generated
|
|
MLWF step 4 Convergence = 6.129E-07 Generated
|
|
60 0.103578642126683 0.0 0.00 -16.189871160985 -16.189871160985 -16.189871160985 -16.086292518858 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.644E-05 Not Generated
|
|
MLWF step 2 Convergence = 3.091E-08 Generated
|
|
61 0.077013008848589 0.0 0.00 -16.221845561621 -16.221845561621 -16.221845561621 -16.144832552773 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.636E-05 Not Generated
|
|
MLWF step 3 Convergence = 3.577E-07 Generated
|
|
62 0.061525415141849 0.0 0.00 -16.252305646537 -16.252305646537 -16.252305646537 -16.190780231395 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.560E-05 Not Generated
|
|
MLWF step 3 Convergence = 6.264E-07 Generated
|
|
63 0.054319587151062 0.0 0.00 -16.281424928141 -16.281424928141 -16.281424928141 -16.227105340990 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.999E-05 Not Generated
|
|
MLWF step 4 Convergence = 1.031E-07 Generated
|
|
64 0.052487398887250 0.0 0.00 -16.309337246851 -16.309337246851 -16.309337246851 -16.256849847964 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.571E-05 Not Generated
|
|
MLWF step 3 Convergence = 7.834E-07 Generated
|
|
65 0.053052137754661 0.0 0.00 -16.336150874087 -16.336150874087 -16.336150874087 -16.283098736332 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.015E-05 Not Generated
|
|
MLWF step 5 Convergence = 9.691E-07 Generated
|
|
66 0.055151731386797 0.0 0.00 -16.361958307236 -16.361958307236 -16.361958307236 -16.306806575850 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.192E-05 Not Generated
|
|
MLWF step 7 Convergence = 9.734E-07 Generated
|
|
67 0.057627411628784 0.0 0.00 -16.386839723807 -16.386839723807 -16.386839723807 -16.329212312178 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.061E-05 Not Generated
|
|
MLWF step 14 Convergence = 9.493E-07 Generated
|
|
68 0.060726300321753 0.0 0.00 -16.410862742093 -16.410862742093 -16.410862742093 -16.350136441771 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.638E-05 Not Generated
|
|
MLWF step 20 Convergence = 2.553E-06 Not Generated
|
|
69 0.062832504143968 0.0 0.00 -16.434081258607 -16.434081258607 -16.434081258607 -16.371248754463 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.961E-05 Not Generated
|
|
MLWF step 20 Convergence = 4.585E-06 Not Generated
|
|
70 0.062465570225982 0.0 0.00 -16.456535869825 -16.456535869825 -16.456535869825 -16.394070299599 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.073E-05 Not Generated
|
|
MLWF step 20 Convergence = 5.242E-06 Not Generated
|
|
71 0.060937628590922 0.0 0.00 -16.478256036815 -16.478256036815 -16.478256036815 -16.417318408224 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 13 Convergence = 9.332E-07 Generated
|
|
MLWF step 20 Convergence = 4.404E-06 Not Generated
|
|
72 0.052300514944352 0.0 0.00 -16.499261317853 -16.499261317853 -16.499261317853 -16.446960802909 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.069E-05 Not Generated
|
|
MLWF step 20 Convergence = 2.963E-06 Not Generated
|
|
73 0.052757332472369 0.0 0.00 -16.519561092511 -16.519561092511 -16.519561092511 -16.466803760039 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.371E-05 Not Generated
|
|
MLWF step 20 Convergence = 1.792E-06 Not Generated
|
|
74 0.053010899979338 0.0 0.00 -16.539163891852 -16.539163891852 -16.539163891852 -16.486152991873 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.786E-05 Not Generated
|
|
MLWF step 20 Convergence = 1.279E-06 Not Generated
|
|
75 0.053153956077924 0.0 0.00 -16.558070639704 -16.558070639704 -16.558070639704 -16.504916683626 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.313E-05 Not Generated
|
|
MLWF step 20 Convergence = 1.357E-06 Not Generated
|
|
76 0.053318989705837 0.0 0.00 -16.576278626648 -16.576278626648 -16.576278626648 -16.522959636943 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 6.966E-05 Not Generated
|
|
MLWF step 20 Convergence = 1.754E-06 Not Generated
|
|
77 0.053659966030613 0.0 0.00 -16.593784409722 -16.593784409722 -16.593784409722 -16.540124443691 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 8.760E-05 Not Generated
|
|
MLWF step 20 Convergence = 2.205E-06 Not Generated
|
|
78 0.054317357932633 0.0 0.00 -16.610585637295 -16.610585637295 -16.610585637295 -16.556268279362 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.070E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.557E-06 Not Generated
|
|
79 0.055393819983432 0.0 0.00 -16.626682374207 -16.626682374207 -16.626682374207 -16.571288554223 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.276E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.768E-06 Not Generated
|
|
80 0.056944145272102 0.0 0.00 -16.642077685383 -16.642077685383 -16.642077685383 -16.585133540111 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.491E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.865E-06 Not Generated
|
|
81 0.058971747973704 0.0 0.00 -16.656778182711 -16.656778182711 -16.656778182711 -16.597806434737 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.707E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.891E-06 Not Generated
|
|
82 0.061424629583541 0.0 0.00 -16.670793967772 -16.670793967772 -16.670793967772 -16.609369338188 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.915E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.886E-06 Not Generated
|
|
83 0.064189159147983 0.0 0.00 -16.684138741489 -16.684138741489 -16.684138741489 -16.619949582341 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.101E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.869E-06 Not Generated
|
|
84 0.067084651223394 0.0 0.00 -16.696829632266 -16.696829632266 -16.696829632266 -16.629744981042 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.253E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.849E-06 Not Generated
|
|
85 0.069864069568526 0.0 0.00 -16.708886829710 -16.708886829710 -16.708886829710 -16.639022760141 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.356E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.827E-06 Not Generated
|
|
86 0.072226875209129 0.0 0.00 -16.720333321307 -16.720333321307 -16.720333321307 -16.648106446098 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.401E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.800E-06 Not Generated
|
|
87 0.073847890441621 0.0 0.00 -16.731194741722 -16.731194741722 -16.731194741722 -16.657346851280 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.382E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.766E-06 Not Generated
|
|
88 0.074421856268267 0.0 0.00 -16.741498668807 -16.741498668807 -16.741498668807 -16.667076812538 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.302E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.724E-06 Not Generated
|
|
89 0.073717499447785 0.0 0.00 -16.751274445111 -16.751274445111 -16.751274445111 -16.677556945663 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.168E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.674E-06 Not Generated
|
|
90 0.071627903495757 0.0 0.00 -16.760552767817 -16.760552767817 -16.760552767817 -16.688924864322 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.995E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.616E-06 Not Generated
|
|
91 0.068201665192961 0.0 0.00 -16.769365054140 -16.769365054140 -16.769365054140 -16.701163388947 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.798E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.550E-06 Not Generated
|
|
92 0.063643371356907 0.0 0.00 -16.777742586649 -16.777742586649 -16.777742586649 -16.714099215292 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.592E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.475E-06 Not Generated
|
|
93 0.058281771557488 0.0 0.00 -16.785715895642 -16.785715895642 -16.785715895642 -16.727434124085 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.389E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.391E-06 Not Generated
|
|
94 0.052514817937847 0.0 0.00 -16.793314193110 -16.793314193110 -16.793314193110 -16.740799375172 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.200E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.294E-06 Not Generated
|
|
95 0.046748728108472 0.0 0.00 -16.800564861180 -16.800564861180 -16.800564861180 -16.753816133071 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.028E-04 Not Generated
|
|
MLWF step 20 Convergence = 2.185E-06 Not Generated
|
|
96 0.041348800969396 0.0 0.00 -16.807493137546 -16.807493137546 -16.807493137546 -16.766144336577 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 8.775E-05 Not Generated
|
|
MLWF step 20 Convergence = 2.059E-06 Not Generated
|
|
97 0.036614101003875 0.0 0.00 -16.814121929240 -16.814121929240 -16.814121929240 -16.777507828236 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 7.487E-05 Not Generated
|
|
MLWF step 20 Convergence = 1.916E-06 Not Generated
|
|
98 0.032780408114444 0.0 0.00 -16.820471875122 -16.820471875122 -16.820471875122 -16.787691467007 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 6.426E-05 Not Generated
|
|
MLWF step 20 Convergence = 1.751E-06 Not Generated
|
|
99 0.030050418530111 0.0 0.00 -16.826561121500 -16.826561121500 -16.826561121500 -16.796510702970 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.612E-05 Not Generated
|
|
MLWF step 20 Convergence = 1.561E-06 Not Generated
|
|
100 0.028649331697520 0.0 0.00 -16.832405756521 -16.832405756521 -16.832405756521 -16.803756424824 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.100E-05 Not Generated
|
|
MLWF step 20 Convergence = 1.343E-06 Not Generated
|
|
101 0.028906599240461 0.0 0.00 -16.838020090555 -16.838020090555 -16.838020090555 -16.809113491315 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.005E-05 Not Generated
|
|
MLWF step 20 Convergence = 1.093E-06 Not Generated
|
|
102 0.031370757062668 0.0 0.00 -16.843416825203 -16.843416825203 -16.843416825203 -16.812046068140 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.548E-05 Not Generated
|
|
MLWF step 17 Convergence = 9.682E-07 Generated
|
|
103 0.036945483640001 0.0 0.00 -16.848607159212 -16.848607159212 -16.848607159212 -16.811661675572 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 7.117E-05 Not Generated
|
|
MLWF step 14 Convergence = 9.521E-07 Generated
|
|
104 0.047147142995364 0.0 0.00 -16.853600805425 -16.853600805425 -16.853600805425 -16.806453662430 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.033E-04 Not Generated
|
|
MLWF step 12 Convergence = 9.284E-07 Generated
|
|
105 0.064285936535637 0.0 0.00 -16.858405485058 -16.858405485058 -16.858405485058 -16.794119548523 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.603E-04 Not Generated
|
|
MLWF step 9 Convergence = 9.628E-07 Generated
|
|
106 0.091453039512839 0.0 0.00 -16.863026140543 -16.863026140543 -16.863026140543 -16.771573101030 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.501E-04 Not Generated
|
|
MLWF step 8 Convergence = 8.998E-07 Generated
|
|
107 0.131943743076302 0.0 0.00 -16.867463653637 -16.867463653637 -16.867463653637 -16.735519910561 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.719E-04 Not Generated
|
|
MLWF step 6 Convergence = 8.585E-07 Generated
|
|
108 0.186995404910429 0.0 0.00 -16.871712552604 -16.871712552604 -16.871712552604 -16.684717147693 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.030E-04 Not Generated
|
|
MLWF step 5 Convergence = 8.081E-07 Generated
|
|
109 0.251811559617764 0.0 0.00 -16.875757944740 -16.875757944740 -16.875757944740 -16.623946385122 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.933E-04 Not Generated
|
|
MLWF step 4 Convergence = 8.000E-07 Generated
|
|
110 0.311963903614402 0.0 0.00 -16.879573775012 -16.879573775012 -16.879573775012 -16.567609871398 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.926E-04 Not Generated
|
|
MLWF step 3 Convergence = 9.579E-07 Generated
|
|
111 0.346988590762076 0.0 0.00 -16.883128221105 -16.883128221105 -16.883128221105 -16.536139630343 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.951E-04 Not Generated
|
|
MLWF step 4 Convergence = 6.994E-07 Generated
|
|
112 0.343757641434991 0.0 0.00 -16.886402045002 -16.886402045002 -16.886402045002 -16.542644403567 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.464E-04 Not Generated
|
|
MLWF step 2 Convergence = 8.784E-07 Generated
|
|
113 0.307112681022892 0.0 0.00 -16.889413963827 -16.889413963827 -16.889413963827 -16.582301282804 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.025E-04 Not Generated
|
|
MLWF step 3 Convergence = 7.642E-07 Generated
|
|
114 0.254959721755299 0.0 0.00 -16.892230602364 -16.892230602364 -16.892230602364 -16.637270880608 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 9.621E-05 Not Generated
|
|
MLWF step 2 Convergence = 8.697E-07 Generated
|
|
115 0.203385884521280 0.0 0.00 -16.894945829617 -16.894945829617 -16.894945829617 -16.691559945095 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.452E-05 Not Generated
|
|
MLWF step 3 Convergence = 3.691E-07 Generated
|
|
116 0.159679795347838 0.0 0.00 -16.897645382163 -16.897645382163 -16.897645382163 -16.737965586815 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 8.355E-06 Not Generated
|
|
MLWF step 2 Convergence = 8.959E-09 Generated
|
|
117 0.124116670821114 0.0 0.00 -16.900383294777 -16.900383294777 -16.900383294777 -16.776266623955 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.529E-06 Not Generated
|
|
MLWF step 2 Convergence = 4.110E-07 Generated
|
|
118 0.095080581031226 0.0 0.00 -16.903178636437 -16.903178636437 -16.903178636437 -16.808098055406 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.746E-06 Not Generated
|
|
MLWF step 20 Convergence = 1.343E-05 Not Generated
|
|
119 0.074487357772334 0.0 0.00 -16.906024462601 -16.906024462601 -16.906024462601 -16.831537104829 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.732E-06 Not Generated
|
|
MLWF step 20 Convergence = 2.473E-05 Not Generated
|
|
120 0.058619129424108 0.0 0.00 -16.908899524118 -16.908899524118 -16.908899524118 -16.850280394694 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.693E-06 Not Generated
|
|
MLWF step 20 Convergence = 2.990E-05 Not Generated
|
|
121 0.045287800347993 0.0 0.00 -16.911776648390 -16.911776648390 -16.911776648390 -16.866488848042 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.558E-06 Not Generated
|
|
MLWF step 20 Convergence = 3.011E-05 Not Generated
|
|
122 0.034174435057310 0.0 0.00 -16.914628217065 -16.914628217065 -16.914628217065 -16.880453782008 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 14 Convergence = 9.717E-07 Generated
|
|
MLWF step 20 Convergence = 2.780E-05 Not Generated
|
|
123 0.024072926715696 0.0 0.00 -16.917429855941 -16.917429855941 -16.917429855941 -16.893356929225 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 15 Convergence = 9.625E-07 Generated
|
|
MLWF step 20 Convergence = 2.491E-05 Not Generated
|
|
124 0.017497185500866 0.0 0.00 -16.920163683017 -16.920163683017 -16.920163683017 -16.902666497516 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 17 Convergence = 9.956E-07 Generated
|
|
MLWF step 20 Convergence = 2.241E-05 Not Generated
|
|
125 0.013138393597712 0.0 0.00 -16.922815296566 -16.922815296566 -16.922815296566 -16.909676902968 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 19 Convergence = 9.932E-07 Generated
|
|
MLWF step 20 Convergence = 2.062E-05 Not Generated
|
|
126 0.010145095059171 0.0 0.00 -16.925375403557 -16.925375403557 -16.925375403557 -16.915230308498 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.123E-06 Not Generated
|
|
MLWF step 20 Convergence = 1.949E-05 Not Generated
|
|
127 0.008020830112210 0.0 0.00 -16.927839559126 -16.927839559126 -16.927839559126 -16.919818729014 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.470E-06 Not Generated
|
|
MLWF step 20 Convergence = 1.889E-05 Not Generated
|
|
128 0.006499184527171 0.0 0.00 -16.930206930634 -16.930206930634 -16.930206930634 -16.923707746107 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.915E-06 Not Generated
|
|
MLWF step 20 Convergence = 1.869E-05 Not Generated
|
|
129 0.005422572077433 0.0 0.00 -16.932478898620 -16.932478898620 -16.932478898620 -16.927056326543 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.314E-06 Not Generated
|
|
MLWF step 20 Convergence = 1.878E-05 Not Generated
|
|
130 0.004665236184333 0.0 0.00 -16.934658080304 -16.934658080304 -16.934658080304 -16.929992844120 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.576E-06 Not Generated
|
|
MLWF step 20 Convergence = 1.909E-05 Not Generated
|
|
131 0.004131739076149 0.0 0.00 -16.936747705659 -16.936747705659 -16.936747705659 -16.932615966583 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.679E-06 Not Generated
|
|
MLWF step 20 Convergence = 1.956E-05 Not Generated
|
|
132 0.003753660897944 0.0 0.00 -16.938751265527 -16.938751265527 -16.938751265527 -16.934997604629 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.650E-06 Not Generated
|
|
MLWF step 20 Convergence = 2.016E-05 Not Generated
|
|
133 0.003485312297226 0.0 0.00 -16.940672246934 -16.940672246934 -16.940672246934 -16.937186934637 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.534E-06 Not Generated
|
|
MLWF step 20 Convergence = 2.086E-05 Not Generated
|
|
134 0.003299268277838 0.0 0.00 -16.942513963840 -16.942513963840 -16.942513963840 -16.939214695562 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.375E-06 Not Generated
|
|
MLWF step 20 Convergence = 2.166E-05 Not Generated
|
|
135 0.003182441403447 0.0 0.00 -16.944279588790 -16.944279588790 -16.944279588790 -16.941097147387 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.205E-06 Not Generated
|
|
MLWF step 20 Convergence = 2.259E-05 Not Generated
|
|
136 0.003133151805485 0.0 0.00 -16.945972123396 -16.945972123396 -16.945972123396 -16.942838971590 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.041E-06 Not Generated
|
|
MLWF step 20 Convergence = 2.366E-05 Not Generated
|
|
137 0.003159614083574 0.0 0.00 -16.947594377435 -16.947594377435 -16.947594377435 -16.944434763352 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.892E-06 Not Generated
|
|
MLWF step 20 Convergence = 2.487E-05 Not Generated
|
|
138 0.003279915636760 0.0 0.00 -16.949149028054 -16.949149028054 -16.949149028054 -16.945869112417 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.757E-06 Not Generated
|
|
MLWF step 20 Convergence = 2.620E-05 Not Generated
|
|
139 0.003523485233000 0.0 0.00 -16.950638636641 -16.950638636641 -16.950638636641 -16.947115151408 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.637E-06 Not Generated
|
|
MLWF step 20 Convergence = 2.756E-05 Not Generated
|
|
140 0.003934141481902 0.0 0.00 -16.952065643992 -16.952065643992 -16.952065643992 -16.948131502510 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.528E-06 Not Generated
|
|
MLWF step 20 Convergence = 2.881E-05 Not Generated
|
|
141 0.004574726756780 0.0 0.00 -16.953432416542 -16.953432416542 -16.953432416542 -16.948857689785 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.430E-06 Not Generated
|
|
MLWF step 20 Convergence = 2.964E-05 Not Generated
|
|
142 0.005533161557742 0.0 0.00 -16.954741216835 -16.954741216835 -16.954741216835 -16.949208055277 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.341E-06 Not Generated
|
|
MLWF step 20 Convergence = 2.960E-05 Not Generated
|
|
143 0.006929296000137 0.0 0.00 -16.955994268517 -16.955994268517 -16.955994268517 -16.949064972517 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.262E-06 Not Generated
|
|
MLWF step 20 Convergence = 2.797E-05 Not Generated
|
|
144 0.008920646992060 0.0 0.00 -16.957193786690 -16.957193786690 -16.957193786690 -16.948273139698 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.191E-06 Not Generated
|
|
MLWF step 20 Convergence = 2.378E-05 Not Generated
|
|
145 0.011703148107783 0.0 0.00 -16.958341960208 -16.958341960208 -16.958341960208 -16.946638812100 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.128E-06 Not Generated
|
|
MLWF step 20 Convergence = 1.583E-05 Not Generated
|
|
146 0.015499944287756 0.0 0.00 -16.959441020955 -16.959441020955 -16.959441020955 -16.943941076667 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.071E-06 Not Generated
|
|
MLWF step 20 Convergence = 2.797E-06 Not Generated
|
|
|
|
* Physical Quantities at step: 147
|
|
Pressure of Nuclei (GPa) 0.00000 147
|
|
Pressure Total (GPa) -8.34591 147
|
|
|
|
Spin contamination: s(s+1)= 0.10 (Slater) 0.20 (Becke) 0.00 (expected)
|
|
|
|
|
|
total energy = -16.96049319592 Hartree a.u.
|
|
kinetic energy = 11.88331 Hartree a.u.
|
|
electrostatic energy = -23.07321 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.68615 Hartree a.u.
|
|
n-l pseudopotential energy = 2.05823 Hartree a.u.
|
|
exchange-correlation energy = -4.14267 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-25.91 -12.90 -9.36 -7.38
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-25.73 -12.84 -9.23 -6.04
|
|
|
|
|
|
CELL_PARAMETERS
|
|
12.00000000 0.00000000 0.00000000
|
|
0.00000000 12.00000000 0.00000000
|
|
0.00000000 0.00000000 12.00000000
|
|
|
|
System Density [g/cm^3] : 0.1167302083
|
|
|
|
|
|
System Volume [A.U.^3] : 1728.0000000000
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.000000
|
|
|
|
Total stress (GPa)
|
|
-7.57487835 -0.36828181 -0.19101654
|
|
-0.36828181 -7.78032466 -0.08229017
|
|
-0.19101654 -0.08229017 -9.68253267
|
|
ATOMIC_POSITIONS
|
|
O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00
|
|
H 0.18325000000000E+01 -0.22430000000000E+00 -0.10000000000000E-03
|
|
H -0.22430000000000E+00 0.18325000000000E+01 0.20000000000000E-03
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
H 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
H 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
|
|
Forces acting on atoms (au):
|
|
O -0.26074388733036E-01 -0.14542870006899E-01 -0.12624453537789E-01
|
|
H 0.16556290609765E-01 -0.75650487519041E-03 -0.96099798137111E-02
|
|
H 0.56808611347686E-04 0.12241059071877E-01 -0.36727717289044E-02
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 0.00E+00 0.0000E+00
|
|
2 0.00E+00 0.0000E+00
|
|
147 0.020528114895657 0.0 0.00 -16.960493195918 -16.960493195918 -16.960493195918 -16.939965081022 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.020E-06 Not Generated
|
|
MLWF step 20 Convergence = 1.552E-05 Not Generated
|
|
|
|
writing restart file (with schema): ./h2o_51.save/
|
|
restart : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.48843 0.48843 (AU)
|
|
ekin : 10.33930 10.33930 (AU)
|
|
epot : -27.06823 -27.06823 (AU)
|
|
total energy : -14.33783 -14.33783 (AU)
|
|
temperature : 0.00000 0.00000 (K )
|
|
enthalpy : -14.33783 -14.33783 (AU)
|
|
econs : -14.33783 -14.33783 (AU)
|
|
pressure : 1.98241 1.98241 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 0.43s CPU 0.44s WALL ( 1 calls)
|
|
main_loop : 15.86s CPU 16.49s WALL ( 147 calls)
|
|
cpr_total : 16.96s CPU 17.61s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
|
|
Called by CPR:
|
|
cpr_md : 16.96s CPU 17.61s WALL ( 147 calls)
|
|
move_electro : 15.66s CPU 16.28s WALL ( 147 calls)
|
|
wf_close_opt : 1.08s CPU 1.10s WALL ( 147 calls)
|
|
|
|
Called by WANNIER_MODULES:
|
|
wf_init : 0.13s CPU 0.13s WALL ( 1 calls)
|
|
wf_close_opt : 1.08s CPU 1.10s WALL ( 147 calls)
|
|
wf_1 : 0.58s CPU 0.59s WALL ( 147 calls)
|
|
wf_2 : 0.50s CPU 0.51s WALL ( 147 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 2.17s CPU 2.23s WALL ( 148 calls)
|
|
vofrho : 12.38s CPU 12.94s WALL ( 148 calls)
|
|
dforce : 1.15s CPU 1.17s WALL ( 592 calls)
|
|
calphi : 0.01s CPU 0.01s WALL ( 148 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.01s CPU 0.01s WALL ( 296 calls)
|
|
rsg : 0.02s CPU 0.02s WALL ( 296 calls)
|
|
rhoset : 0.01s CPU 0.02s WALL ( 296 calls)
|
|
sigset : 0.01s CPU 0.01s WALL ( 296 calls)
|
|
tauset : 0.01s CPU 0.01s WALL ( 296 calls)
|
|
ortho : 0.06s CPU 0.06s WALL ( 148 calls)
|
|
updatc : 0.01s CPU 0.01s WALL ( 148 calls)
|
|
|
|
Small boxes:
|
|
|
|
Low-level routines:
|
|
prefor : 0.00s CPU 0.00s WALL ( 148 calls)
|
|
nlfq : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
nlsm1 : 0.00s CPU 0.00s WALL ( 149 calls)
|
|
nlsm2 : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
fft : 3.58s CPU 3.71s WALL ( 1925 calls)
|
|
ffts : 0.49s CPU 0.49s WALL ( 296 calls)
|
|
fftw : 1.46s CPU 1.50s WALL ( 1776 calls)
|
|
fft_scatt_xy : 0.96s CPU 0.99s WALL ( 3997 calls)
|
|
fft_scatt_yz : 2.71s CPU 2.78s WALL ( 3997 calls)
|
|
betagx : 0.09s CPU 0.09s WALL ( 1 calls)
|
|
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
gram : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
nlinit : 0.18s CPU 0.18s WALL ( 1 calls)
|
|
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
from_scratch : 0.11s CPU 0.12s WALL ( 1 calls)
|
|
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
calbec : 0.00s CPU 0.00s WALL ( 149 calls)
|
|
exch_corr : 10.14s CPU 10.63s WALL ( 148 calls)
|
|
|
|
|
|
CP : 17.40s CPU 18.06s WALL
|
|
|
|
|
|
This run was terminated on: 14:54:53 29Jun2021
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|