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RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input h2o-mt-blyp-1.in
Program CP v.6.5 starts on 24Apr2020 at 20:22:48
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);
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 1 processors
MPI processes distributed on 1 nodes
Fft bands division: nmany = 1
Reading input from h2o-mt-blyp-1.in
Job Title: Water Molecule
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/giannozz/q-e-pseudolib/test-suite/..//pseudo/O.blyp-mt.UPF
file type is UPF v.2
Reading pseudopotential for specie # 2 from file :
/home/giannozz/q-e-pseudolib/test-suite/..//pseudo/H.blyp-vbc.UPF
file type is UPF v.2
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 100
Print out every 100 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 = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
NOTA BENE: refg, mmx = 0.050000 7680
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 = 0.80 (a.u.)
0.009900 0.009900 0.000000
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (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
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 3673 3673 917 167037 167037 20815
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 72 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 373248
Number of x-y planes for each processors:
| 72, 72 |
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 72 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 373248
Number of x-y planes for each processors:
| 72, 72 |
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
83519 83519 83519 83519.00
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
83519 83519 83519 83519.00
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
10408 10408 10408 10408.00
System geometry initialization
------------------------------
ibrav = 14 cell parameters read from input file
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
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= 18.94976
formf: vps(g=0)= -0.0063239 rhops(g=0)= -0.0034722
formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
formf: vps(g=0)= -0.0060616 rhops(g=0)= -0.0031806
formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044
formf: vps(g=0)= -0.0011896 rhops(g=0)= -0.0005787
formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
formf: vps(g=0)= -0.0011390 rhops(g=0)= -0.0005301
formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
Delta V(G=0): 0.009308Ry, 0.253295eV
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
Total Electronic Pressure (GPa) 199.49016 0
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 1.592333023999176 0.0 0.00 14.557331461325 14.557331461325 14.557331461325 16.149664485324 0.0000 0.0000 0.0000 0.0000
2 3.767848716371567 0.0 0.00 10.111638907643 10.111638907643 10.111638907643 13.879487624015 0.0000 0.0000 0.0000 0.0000
3 5.581610945926505 0.0 0.00 4.454771641789 4.454771641789 4.454771641789 10.036382587716 0.0000 0.0000 0.0000 0.0000
4 6.385958234256112 0.0 0.00 -1.315988527509 -1.315988527509 -1.315988527509 5.069969706747 0.0000 0.0000 0.0000 0.0000
5 5.674472930831010 0.0 0.00 -5.574496553615 -5.574496553615 -5.574496553615 0.099976377216 0.0000 0.0000 0.0000 0.0000
6 3.828860244846153 0.0 0.00 -7.385175819788 -7.385175819788 -7.385175819788 -3.556315574942 0.0000 0.0000 0.0000 0.0000
7 2.132800116366691 0.0 0.00 -7.892390829241 -7.892390829241 -7.892390829241 -5.759590712875 0.0000 0.0000 0.0000 0.0000
8 1.258249794623891 0.0 0.00 -8.310820164096 -8.310820164096 -8.310820164096 -7.052570369472 0.0000 0.0000 0.0000 0.0000
9 0.954331969156640 0.0 0.00 -8.896506455884 -8.896506455884 -8.896506455884 -7.942174486728 0.0000 0.0000 0.0000 0.0000
10 0.830192394616886 0.0 0.00 -9.495592721053 -9.495592721053 -9.495592721053 -8.665400326437 0.0000 0.0000 0.0000 0.0000
11 0.722326974260673 0.0 0.00 -10.004877118457 -10.004877118457 -10.004877118457 -9.282550144196 0.0000 0.0000 0.0000 0.0000
12 0.628121014393909 0.0 0.00 -10.442780731799 -10.442780731799 -10.442780731799 -9.814659717405 0.0000 0.0000 0.0000 0.0000
13 0.568641934026498 0.0 0.00 -10.856222962491 -10.856222962491 -10.856222962491 -10.287581028464 0.0000 0.0000 0.0000 0.0000
14 0.543794456710418 0.0 0.00 -11.272196328231 -11.272196328231 -11.272196328231 -10.728401871521 0.0000 0.0000 0.0000 0.0000
15 0.545505027322526 0.0 0.00 -11.705700370564 -11.705700370564 -11.705700370564 -11.160195343241 0.0000 0.0000 0.0000 0.0000
16 0.567655895042409 0.0 0.00 -12.169872596590 -12.169872596590 -12.169872596590 -11.602216701548 0.0000 0.0000 0.0000 0.0000
17 0.603030907095044 0.0 0.00 -12.672168363142 -12.672168363142 -12.672168363142 -12.069137456047 0.0000 0.0000 0.0000 0.0000
18 0.639684273894185 0.0 0.00 -13.207000733287 -13.207000733287 -13.207000733287 -12.567316459393 0.0000 0.0000 0.0000 0.0000
19 0.662951889569888 0.0 0.00 -13.754309075317 -13.754309075317 -13.754309075317 -13.091357185747 0.0000 0.0000 0.0000 0.0000
20 0.661022597638639 0.0 0.00 -14.285508579382 -14.285508579382 -14.285508579382 -13.624485981744 0.0000 0.0000 0.0000 0.0000
21 0.629704247916901 0.0 0.00 -14.773148892304 -14.773148892304 -14.773148892304 -14.143444644388 0.0000 0.0000 0.0000 0.0000
22 0.573503562698105 0.0 0.00 -15.199203574004 -15.199203574004 -15.199203574004 -14.625700011306 0.0000 0.0000 0.0000 0.0000
23 0.502743323886544 0.0 0.00 -15.558264111555 -15.558264111555 -15.558264111555 -15.055520787669 0.0000 0.0000 0.0000 0.0000
24 0.428702210125179 0.0 0.00 -15.855143944993 -15.855143944993 -15.855143944993 -15.426441734868 0.0000 0.0000 0.0000 0.0000
25 0.359611448195881 0.0 0.00 -16.099493535369 -16.099493535369 -16.099493535369 -15.739882087173 0.0000 0.0000 0.0000 0.0000
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27 0.248198583758466 0.0 0.00 -16.467670713891 -16.467670713891 -16.467670713891 -16.219472130132 0.0000 0.0000 0.0000 0.0000
28 0.205116343352212 0.0 0.00 -16.604878411020 -16.604878411020 -16.604878411020 -16.399762067668 0.0000 0.0000 0.0000 0.0000
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91 0.000001849145359 0.0 0.00 -17.178411631390 -17.178411631390 -17.178411631390 -17.178409782245 0.0000 0.0000 0.0000 0.0000
92 0.000001587890490 0.0 0.00 -17.178412690483 -17.178412690483 -17.178412690483 -17.178411102592 0.0000 0.0000 0.0000 0.0000
93 0.000001364038698 0.0 0.00 -17.178413609399 -17.178413609399 -17.178413609399 -17.178412245360 0.0000 0.0000 0.0000 0.0000
94 0.000001172102190 0.0 0.00 -17.178414380478 -17.178414380478 -17.178414380478 -17.178413208376 0.0000 0.0000 0.0000 0.0000
95 0.000001007435105 0.0 0.00 -17.178415047468 -17.178415047468 -17.178415047468 -17.178414040033 0.0000 0.0000 0.0000 0.0000
96 0.000000866127066 0.0 0.00 -17.178415636308 -17.178415636308 -17.178415636308 -17.178414770180 0.0000 0.0000 0.0000 0.0000
97 0.000000744836648 0.0 0.00 -17.178416122182 -17.178416122182 -17.178416122182 -17.178415377345 0.0000 0.0000 0.0000 0.0000
98 0.000000640666569 0.0 0.00 -17.178416561817 -17.178416561817 -17.178416561817 -17.178415921150 0.0000 0.0000 0.0000 0.0000
99 0.000000551181499 0.0 0.00 -17.178416899447 -17.178416899447 -17.178416899447 -17.178416348265 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 100
Pressure of Nuclei (GPa) 0.00000 100
Pressure Total (GPa) -0.16999 100
total energy = -17.17841722364 Hartree a.u.
kinetic energy = 12.58528 Hartree a.u.
electrostatic energy = -18.19050 Hartree a.u.
esr = 0.14128 Hartree a.u.
eself = 18.94976 Hartree a.u.
pseudopotential energy = -9.32928 Hartree a.u.
n-l pseudopotential energy = 1.95842 Hartree a.u.
exchange-correlation energy = -4.20233 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.73 -12.71 -8.94 -6.91
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)
-0.21057314 0.03003015 0.00298425
0.03003015 -0.21057699 0.00173050
0.00298425 0.00173050 -0.08881182
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 0.23563325347824E-02 0.23588524069311E-02 -0.27557198019549E-03
H -0.24265595280007E-02 0.60645071805816E-03 -0.14574425433368E-03
H 0.60604311926171E-03 -0.24287590350488E-02 -0.85594597827854E-04
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
100 0.000000474304109 0.0 0.00 -17.178417223643 -17.178417223643 -17.178417223643 -17.178416749339 0.0000 0.0000 0.0000 0.0000
writing restart file (with schema): ./h2o_51.save/
restart : 0.01s CPU 0.02s WALL ( 1 calls)
Averaged Physical Quantities
accumulated this run
ekinc : 0.42274 0.42274 (AU)
ekin : 11.15438 11.15438 (AU)
epot : -28.40962 -28.40962 (AU)
total energy : -15.01430 -15.01430 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -15.01430 -15.01430 (AU)
econs : -15.01430 -15.01430 (AU)
pressure : 5.79252 5.79252 (Gpa)
volume : 1728.00000 1728.00000 (AU)
Called by MAIN_LOOP:
initialize : 0.31s CPU 0.37s WALL ( 1 calls)
main_loop : 16.34s CPU 17.92s WALL ( 100 calls)
cpr_total : 16.36s CPU 17.95s WALL ( 1 calls)
Called by INIT_RUN:
Called by CPR:
cpr_md : 16.36s CPU 17.95s WALL ( 100 calls)
move_electro : 16.23s CPU 17.80s WALL ( 100 calls)
Called by move_electrons:
rhoofr : 2.59s CPU 2.75s WALL ( 101 calls)
vofrho : 11.93s CPU 13.38s WALL ( 101 calls)
dforce : 1.79s CPU 1.79s WALL ( 202 calls)
calphi : 0.01s CPU 0.01s WALL ( 101 calls)
nlfl : 0.00s CPU 0.00s WALL ( 101 calls)
Called by ortho:
ortho_iter : 0.00s CPU 0.00s WALL ( 101 calls)
rsg : 0.01s CPU 0.01s WALL ( 101 calls)
rhoset : 0.01s CPU 0.01s WALL ( 101 calls)
sigset : 0.01s CPU 0.01s WALL ( 101 calls)
tauset : 0.01s CPU 0.01s WALL ( 101 calls)
ortho : 0.04s CPU 0.04s WALL ( 101 calls)
updatc : 0.01s CPU 0.01s WALL ( 101 calls)
Small boxes:
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 101 calls)
nlfq : 0.02s CPU 0.02s WALL ( 101 calls)
nlsm1 : 0.01s CPU 0.01s WALL ( 102 calls)
nlsm2 : 0.02s CPU 0.02s WALL ( 101 calls)
fft : 3.40s CPU 3.42s WALL ( 809 calls)
ffts : 0.82s CPU 0.82s WALL ( 202 calls)
fftw : 2.36s CPU 2.40s WALL ( 606 calls)
betagx : 0.04s CPU 0.04s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
gram : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.09s CPU 0.09s WALL ( 1 calls)
init_dim : 0.03s CPU 0.03s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_scratch : 0.18s CPU 0.23s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.01s CPU 0.01s WALL ( 102 calls)
CP : 16.69s CPU 18.36s WALL
This run was terminated on: 20:23: 6 24Apr2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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