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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-nspin1.in
Program CP v.6.7GPU starts on 29Jun2021 at 14:54:31
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
6269 MiB available memory on the printing compute node when the environment starts
Reading input from h2o-nspin1.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 = 68
Print out every 68 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
-----------------
Number of Electrons= 8, of States = 4
Occupation numbers :
2.00 2.00 2.00 2.00
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
nbnd = 4
2.00 2.00 2.00 2.00
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
in g-space = 8.000000 in r-space = 8.000000
Total Electronic Pressure (GPa) 133.10200 0
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 0.771149806724264 0.0 0.00 10.415325296574 10.415325296574 10.415325296574 11.186475103298 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.187E-03 Not Generated
2 2.205527727772898 0.0 0.00 8.208564833619 8.208564833619 8.208564833619 10.414092561391 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.564E-03 Not Generated
3 4.034967109163395 0.0 0.00 5.168326977516 5.168326977516 5.168326977516 9.203294086680 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.882E-03 Not Generated
4 5.644764922325828 0.0 0.00 1.373705946664 1.373705946664 1.373705946664 7.018470868990 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.608E-02 Not Generated
5 9.221017013355727 0.0 0.00 -2.959081866479 -2.959081866479 -2.959081866479 6.261935146877 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.069E-02 Not Generated
6 9.942218498737738 0.0 0.00 -6.137740392637 -6.137740392637 -6.137740392637 3.804478106101 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.816E-04 Not Generated
7 4.599914653575722 0.0 0.00 -7.583616131461 -7.583616131461 -7.583616131461 -2.983701477885 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 9.109E-04 Not Generated
8 2.173948927678270 0.0 0.00 -8.430969829009 -8.430969829009 -8.430969829009 -6.257020901331 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.149E-04 Not Generated
9 1.380376150116411 0.0 0.00 -9.110653702023 -9.110653702023 -9.110653702023 -7.730277551907 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 8.726E-05 Not Generated
10 1.080104631584668 0.0 0.00 -9.761246797566 -9.761246797566 -9.761246797566 -8.681142165981 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.494E-04 Not Generated
11 0.936450010508944 0.0 0.00 -10.341665161228 -10.341665161228 -10.341665161228 -9.405215150719 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.421E-03 Not Generated
12 0.951046194096111 0.0 0.00 -10.830663769745 -10.830663769745 -10.830663769745 -9.879617575649 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.769E-03 Not Generated
13 1.401031693923431 0.0 0.00 -11.259905804617 -11.259905804617 -11.259905804617 -9.858874110694 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.620E-03 Not Generated
14 2.086940753370509 0.0 0.00 -11.657905055281 -11.657905055281 -11.657905055281 -9.570964301910 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.507E-04 Not Generated
15 1.485495462911710 0.0 0.00 -12.021508389634 -12.021508389634 -12.021508389634 -10.536012926722 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.403E-04 Not Generated
16 0.730330240284499 0.0 0.00 -12.360268083027 -12.360268083027 -12.360268083027 -11.629937842742 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.024E-04 Not Generated
17 0.536269536027521 0.0 0.00 -12.694491123647 -12.694491123647 -12.694491123647 -12.158221587619 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.148E-04 Not Generated
18 0.501388244333291 0.0 0.00 -13.019160631822 -13.019160631822 -13.019160631822 -12.517772387489 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.150E-04 Not Generated
19 0.470197738634660 0.0 0.00 -13.315997346424 -13.315997346424 -13.315997346424 -12.845799607790 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 8.492E-05 Not Generated
20 0.426870371579766 0.0 0.00 -13.574017496002 -13.574017496002 -13.574017496002 -13.147147124422 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.681E-05 Not Generated
21 0.375730449016340 0.0 0.00 -13.794170290935 -13.794170290935 -13.794170290935 -13.418439841919 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.220E-05 Not Generated
22 0.328396623059206 0.0 0.00 -13.985294170100 -13.985294170100 -13.985294170100 -13.656897547041 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.546E-05 Not Generated
23 0.293105246541304 0.0 0.00 -14.158551491761 -14.158551491761 -14.158551491761 -13.865446245220 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 7.706E-05 Not Generated
24 0.272461783652618 0.0 0.00 -14.323630959912 -14.323630959912 -14.323630959912 -14.051169176259 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.011E-04 Not Generated
25 0.265583104640270 0.0 0.00 -14.487295564783 -14.487295564783 -14.487295564783 -14.221712460143 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.428E-04 Not Generated
26 0.270459457355088 0.0 0.00 -14.653316716935 -14.653316716935 -14.653316716935 -14.382857259580 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.048E-04 Not Generated
27 0.284991535354421 0.0 0.00 -14.822763371624 -14.822763371624 -14.822763371624 -14.537771836270 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.823E-04 Not Generated
28 0.306571803609118 0.0 0.00 -14.994264200689 -14.994264200689 -14.994264200689 -14.687692397080 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.595E-04 Not Generated
29 0.330874803259442 0.0 0.00 -15.164392683175 -15.164392683175 -15.164392683175 -14.833517879916 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.155E-04 Not Generated
30 0.351415362348714 0.0 0.00 -15.328438951272 -15.328438951272 -15.328438951272 -14.977023588923 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.432E-04 Not Generated
31 0.361787101202523 0.0 0.00 -15.481563808164 -15.481563808164 -15.481563808164 -15.119776706962 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.572E-04 Not Generated
32 0.359638845419419 0.0 0.00 -15.619979215761 -15.619979215761 -15.619979215761 -15.260340370342 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.702E-04 Not Generated
33 0.347033225096664 0.0 0.00 -15.741700177375 -15.741700177375 -15.741700177375 -15.394666952278 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.659E-04 Not Generated
34 0.325348759766784 0.0 0.00 -15.846636515930 -15.846636515930 -15.846636515930 -15.521287756163 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.163E-04 Not Generated
35 0.292833246369858 0.0 0.00 -15.936178855076 -15.936178855076 -15.936178855076 -15.643345608706 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.254E-04 Not Generated
36 0.250288234878184 0.0 0.00 -16.012594134124 -16.012594134124 -16.012594134124 -15.762305899246 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.350E-04 Not Generated
37 0.206435523919408 0.0 0.00 -16.078469803125 -16.078469803125 -16.078469803125 -15.872034279205 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.010E-04 Not Generated
38 0.176489926211881 0.0 0.00 -16.136298583595 -16.136298583595 -16.136298583595 -15.959808657383 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.962E-04 Not Generated
39 0.182942498056427 0.0 0.00 -16.188220974417 -16.188220974417 -16.188220974417 -16.005278476361 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.251E-04 Not Generated
40 0.266617919151172 0.0 0.00 -16.235922263313 -16.235922263313 -16.235922263313 -15.969304344162 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.161E-03 Not Generated
41 0.482248994596593 0.0 0.00 -16.280613818723 -16.280613818723 -16.280613818723 -15.798364824126 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.345E-03 Not Generated
42 0.782678973131574 0.0 0.00 -16.322972266212 -16.322972266212 -16.322972266212 -15.540293293081 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 8.688E-04 Not Generated
43 0.908791902664804 0.0 0.00 -16.362997182081 -16.362997182081 -16.362997182081 -15.454205279416 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.320E-04 Not Generated
44 0.765427263476552 0.0 0.00 -16.400450608638 -16.400450608638 -16.400450608638 -15.635023345161 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.077E-04 Not Generated
45 0.536026533509021 0.0 0.00 -16.436085236629 -16.436085236629 -16.436085236629 -15.900058703120 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 8.530E-05 Not Generated
46 0.332664695845268 0.0 0.00 -16.471602496979 -16.471602496979 -16.471602496979 -16.138937801134 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.573E-05 Not Generated
47 0.186390285187670 0.0 0.00 -16.508400201686 -16.508400201686 -16.508400201686 -16.322009916498 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 8.043E-05 Not Generated
48 0.104639740727801 0.0 0.00 -16.546804656264 -16.546804656264 -16.546804656264 -16.442164915536 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.186E-04 Not Generated
49 0.073118223934182 0.0 0.00 -16.586168399720 -16.586168399720 -16.586168399720 -16.513050175785 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.601E-04 Not Generated
50 0.068585229706631 0.0 0.00 -16.625417954163 -16.625417954163 -16.625417954163 -16.556832724457 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.124E-04 Not Generated
51 0.074153773066474 0.0 0.00 -16.663544529997 -16.663544529997 -16.663544529997 -16.589390756930 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.847E-04 Not Generated
52 0.082970106679905 0.0 0.00 -16.699811970999 -16.699811970999 -16.699811970999 -16.616841864319 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.811E-04 Not Generated
53 0.094128793746278 0.0 0.00 -16.733750718745 -16.733750718745 -16.733750718745 -16.639621924999 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.977E-04 Not Generated
54 0.108005625872037 0.0 0.00 -16.765077342084 -16.765077342084 -16.765077342084 -16.657071716212 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.166E-04 Not Generated
55 0.123558271046669 0.0 0.00 -16.793631222159 -16.793631222159 -16.793631222159 -16.670072951113 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 7.002E-04 Not Generated
56 0.137091316824224 0.0 0.00 -16.819344536867 -16.819344536867 -16.819344536867 -16.682253220043 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 7.031E-04 Not Generated
57 0.142501887950781 0.0 0.00 -16.842236131149 -16.842236131149 -16.842236131149 -16.699734243199 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.061E-04 Not Generated
58 0.134274502704361 0.0 0.00 -16.862412364292 -16.862412364292 -16.862412364292 -16.728137861588 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.423E-04 Not Generated
59 0.112350894602698 0.0 0.00 -16.880061179694 -16.880061179694 -16.880061179694 -16.767710285092 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.748E-04 Not Generated
60 0.083626357859421 0.0 0.00 -16.895425737126 -16.895425737126 -16.895425737126 -16.811799379267 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.502E-04 Not Generated
61 0.057089003213209 0.0 0.00 -16.908756761357 -16.908756761357 -16.908756761357 -16.851667758144 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 8.014E-05 Not Generated
62 0.037857014120299 0.0 0.00 -16.920268616075 -16.920268616075 -16.920268616075 -16.882411601954 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.376E-05 Not Generated
63 0.026014600492246 0.0 0.00 -16.930131309279 -16.930131309279 -16.930131309279 -16.904116708786 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.315E-05 Not Generated
64 0.019223873406662 0.0 0.00 -16.938492526172 -16.938492526172 -16.938492526172 -16.919268652765 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.201E-05 Not Generated
65 0.015192012648325 0.0 0.00 -16.945504665068 -16.945504665068 -16.945504665068 -16.930312652420 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.937E-05 Not Generated
66 0.012493564036063 0.0 0.00 -16.951336620620 -16.951336620620 -16.951336620620 -16.938843056584 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 7.047E-05 Not Generated
67 0.010420521896605 0.0 0.00 -16.956163279324 -16.956163279324 -16.956163279324 -16.945742757427 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.535E-05 Not Generated
* Physical Quantities at step: 68
Pressure of Nuclei (GPa) 0.00000 68
Pressure Total (GPa) -8.57763 68
total energy = -16.96015259199 Hartree a.u.
kinetic energy = 11.94641 Hartree a.u.
electrostatic energy = -23.07898 Hartree a.u.
esr = 0.00155 Hartree a.u.
eself = 30.31961 Hartree a.u.
pseudopotential energy = -3.68669 Hartree a.u.
n-l pseudopotential energy = 2.00697 Hartree a.u.
exchange-correlation energy = -4.14786 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-25.57 -12.73 -9.08 -6.53
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)
-8.12934914 -0.36753927 -0.28814552
-0.36753927 -7.97731101 -0.25475049
-0.28814552 -0.25475049 -9.62623021
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 -0.32690741484560E-01 -0.34248171153826E-01 -0.16451882796312E-01
H -0.15215345478830E-02 0.91375395848960E-03 -0.75784965819946E-02
H -0.33838615810812E-02 0.15783219104939E-02 -0.97083604149786E-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
68 0.008673176783041 0.0 0.00 -16.960152591993 -16.960152591993 -16.960152591993 -16.951479415210 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.647E-05 Not Generated
writing restart file (with schema): ./h2o_51.save/
restart : 0.01s CPU 0.01s WALL ( 1 calls)
Averaged Physical Quantities
accumulated this run
ekinc : 0.91102 0.91102 (AU)
ekin : 10.00407 10.00407 (AU)
epot : -25.93510 -25.93510 (AU)
total energy : -13.42486 -13.42486 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -13.42486 -13.42486 (AU)
econs : -13.42486 -13.42486 (AU)
pressure : 6.69623 6.69623 (Gpa)
volume : 1728.00000 1728.00000 (AU)
Called by MAIN_LOOP:
initialize : 0.35s CPU 0.35s WALL ( 1 calls)
main_loop : 3.18s CPU 3.29s WALL ( 68 calls)
cpr_total : 3.36s CPU 3.48s WALL ( 1 calls)
Called by INIT_RUN:
Called by CPR:
cpr_md : 3.36s CPU 3.48s WALL ( 68 calls)
move_electro : 3.12s CPU 3.24s WALL ( 68 calls)
wf_close_opt : 0.18s CPU 0.18s WALL ( 68 calls)
Called by WANNIER_MODULES:
wf_init : 0.12s CPU 0.12s WALL ( 1 calls)
wf_close_opt : 0.18s CPU 0.18s WALL ( 68 calls)
wf_1 : 0.08s CPU 0.08s WALL ( 68 calls)
wf_2 : 0.10s CPU 0.10s WALL ( 68 calls)
Called by move_electrons:
rhoofr : 0.48s CPU 0.48s WALL ( 69 calls)
vofrho : 2.46s CPU 2.57s WALL ( 69 calls)
dforce : 0.21s CPU 0.22s WALL ( 138 calls)
calphi : 0.00s CPU 0.00s WALL ( 69 calls)
nlfl : 0.00s CPU 0.00s WALL ( 2 calls)
Called by ortho:
ortho_iter : 0.00s CPU 0.00s WALL ( 69 calls)
rsg : 0.00s CPU 0.00s WALL ( 69 calls)
rhoset : 0.00s CPU 0.00s WALL ( 69 calls)
sigset : 0.00s CPU 0.00s WALL ( 69 calls)
tauset : 0.00s CPU 0.00s WALL ( 69 calls)
ortho : 0.02s CPU 0.02s WALL ( 69 calls)
updatc : 0.00s CPU 0.00s WALL ( 69 calls)
Small boxes:
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 69 calls)
nlfq : 0.00s CPU 0.00s WALL ( 2 calls)
nlsm1 : 0.00s CPU 0.00s WALL ( 70 calls)
nlsm2 : 0.00s CPU 0.00s WALL ( 2 calls)
fft : 0.77s CPU 0.80s WALL ( 553 calls)
ffts : 0.17s CPU 0.17s WALL ( 138 calls)
fftw : 0.27s CPU 0.27s WALL ( 414 calls)
fft_scatt_xy : 0.18s CPU 0.18s WALL ( 1105 calls)
fft_scatt_yz : 0.62s CPU 0.63s WALL ( 1105 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 : 0.17s CPU 0.17s WALL ( 1 calls)
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_scratch : 0.04s CPU 0.05s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.00s CPU 0.00s WALL ( 70 calls)
exch_corr : 1.73s CPU 1.81s WALL ( 69 calls)
CP : 3.73s CPU 3.85s WALL
This run was terminated on: 14:54:35 29Jun2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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