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RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input h2o-mt-blyp-2.in
Program CP v.6.5 starts on 24Apr2020 at 20:23: 7
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-2.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 restart
Number of MD Steps = 50
Print out every 10 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
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
Initial random displacement of ionic coordinates
specie amplitude
2 0.200000
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 will be re-read from restart file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Cell parameters will be re-read from restart file
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
------------------------------
cell parameters read from restart file
ibrav = 14 cell parameters
cell at current step : h(t)
12.00000 0.00000 0.00000
0.00000 12.00000 0.00000
0.00000 0.00000 12.00000
cell at previous step : h(t-dt)
12.00000 0.00000 0.00000
0.00000 12.00000 0.00000
0.00000 0.00000 12.00000
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
Randomization of SCALED ionic coordinates
Old Positions New Positions
0.152708 -0.018692 -0.000008 0.152381 -0.026179 -0.006903
-0.018692 0.152708 0.000017 -0.026230 0.160827 0.003528
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
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
101 0.000810387761594 0.0 0.00 -17.156428891476 -17.156428891476 -17.156428891476 -17.155618503715 0.0000 0.0000 0.0000 0.0000
102 0.002767157827909 0.0 0.00 -17.160098461610 -17.160098461610 -17.160098461610 -17.157331303782 0.0000 0.0000 0.0000 0.0000
103 0.004438871496218 0.0 0.00 -17.164937243825 -17.164937243825 -17.164937243825 -17.160498372329 0.0000 0.0000 0.0000 0.0000
104 0.004791593615058 0.0 0.00 -17.169139692290 -17.169139692290 -17.169139692290 -17.164348098675 0.0000 0.0000 0.0000 0.0000
105 0.004051013040409 0.0 0.00 -17.171965280143 -17.171965280143 -17.171965280143 -17.167914267102 0.0000 0.0000 0.0000 0.0000
106 0.002844507401088 0.0 0.00 -17.173470356531 -17.173470356531 -17.173470356531 -17.170625849130 0.0000 0.0000 0.0000 0.0000
107 0.001697686386252 0.0 0.00 -17.174072337078 -17.174072337078 -17.174072337078 -17.172374650692 0.0000 0.0000 0.0000 0.0000
108 0.000869162706977 0.0 0.00 -17.174214103490 -17.174214103490 -17.174214103490 -17.173344940783 0.0000 0.0000 0.0000 0.0000
109 0.000389897082236 0.0 0.00 -17.174204507118 -17.174204507118 -17.174204507118 -17.173814610036 0.0000 0.0000 0.0000 0.0000
110 0.000171731413934 0.0 0.00 -17.174196670142 -17.174196670142 -17.174196670142 -17.174024938728 0.0000 0.0000 0.0000 0.0000
111 0.000101434636400 0.0 0.00 -17.174233165172 -17.174233165172 -17.174233165172 -17.174131730535 0.0000 0.0000 0.0000 0.0000
112 0.000091440433888 0.0 0.00 -17.174302593455 -17.174302593455 -17.174302593455 -17.174211153021 0.0000 0.0000 0.0000 0.0000
113 0.000092686365703 0.0 0.00 -17.174380355470 -17.174380355470 -17.174380355470 -17.174287669104 0.0000 0.0000 0.0000 0.0000
114 0.000086742426834 0.0 0.00 -17.174447927610 -17.174447927610 -17.174447927610 -17.174361185183 0.0000 0.0000 0.0000 0.0000
115 0.000072279018943 0.0 0.00 -17.174497509177 -17.174497509177 -17.174497509177 -17.174425230158 0.0000 0.0000 0.0000 0.0000
116 0.000054090570752 0.0 0.00 -17.174529476557 -17.174529476557 -17.174529476557 -17.174475385986 0.0000 0.0000 0.0000 0.0000
117 0.000036973250912 0.0 0.00 -17.174548041812 -17.174548041812 -17.174548041812 -17.174511068561 0.0000 0.0000 0.0000 0.0000
118 0.000023575578958 0.0 0.00 -17.174558150514 -17.174558150514 -17.174558150514 -17.174534574935 0.0000 0.0000 0.0000 0.0000
119 0.000014461109388 0.0 0.00 -17.174563683644 -17.174563683644 -17.174563683644 -17.174549222535 0.0000 0.0000 0.0000 0.0000
120 0.000008945904598 0.0 0.00 -17.174567138978 -17.174567138978 -17.174567138978 -17.174558193073 0.0000 0.0000 0.0000 0.0000
121 0.000005914344675 0.0 0.00 -17.174569820134 -17.174569820134 -17.174569820134 -17.174563905789 0.0000 0.0000 0.0000 0.0000
122 0.000004332543316 0.0 0.00 -17.174572196900 -17.174572196900 -17.174572196900 -17.174567864357 0.0000 0.0000 0.0000 0.0000
123 0.000003461498757 0.0 0.00 -17.174574344670 -17.174574344670 -17.174574344670 -17.174570883171 0.0000 0.0000 0.0000 0.0000
124 0.000002873011662 0.0 0.00 -17.174576210461 -17.174576210461 -17.174576210461 -17.174573337450 0.0000 0.0000 0.0000 0.0000
125 0.000002373746573 0.0 0.00 -17.174577731340 -17.174577731340 -17.174577731340 -17.174575357594 0.0000 0.0000 0.0000 0.0000
126 0.000001909816169 0.0 0.00 -17.174578923519 -17.174578923519 -17.174578923519 -17.174577013703 0.0000 0.0000 0.0000 0.0000
127 0.000001489015584 0.0 0.00 -17.174579792454 -17.174579792454 -17.174579792454 -17.174578303438 0.0000 0.0000 0.0000 0.0000
128 0.000001132091670 0.0 0.00 -17.174580429785 -17.174580429785 -17.174580429785 -17.174579297693 0.0000 0.0000 0.0000 0.0000
129 0.000000850433845 0.0 0.00 -17.174580891181 -17.174580891181 -17.174580891181 -17.174580040747 0.0000 0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.850434D-06 0.1D-05 0.461396D-06 0.1D-03 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation
* Physical Quantities at step: 130
Pressure of Nuclei (GPa) 0.00000 130
Pressure Total (GPa) -0.74914 130
total energy = -17.17458122864 Hartree a.u.
kinetic energy = 12.47675 Hartree a.u.
electrostatic energy = -18.20799 Hartree a.u.
esr = 0.11346 Hartree a.u.
eself = 18.94976 Hartree a.u.
pseudopotential energy = -9.22994 Hartree a.u.
n-l pseudopotential energy = 1.96054 Hartree a.u.
exchange-correlation energy = -4.17393 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.32 -12.64 -8.64 -6.82
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.): 0.000033
Total stress (GPa)
-0.46482355 0.58782512 0.02034174
0.58782512 -1.68933304 -0.04711624
0.02034174 -0.04711624 -0.09325105
ATOMIC_POSITIONS
O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00
H 0.18285756276037E+01 -0.31414573369284E+00 -0.82836178705227E-01
H -0.31476531984178E+00 0.19299267007454E+01 0.42335919610658E-01
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 -0.84804771255289E-02 0.36113731280656E-01 0.86482539907470E-03
H -0.77593339890178E-02 0.10670477649403E-01 0.54032510758526E-03
H 0.16562818664889E-01 -0.46651482804327E-01 -0.14661016032291E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00E+00 3.2763E-05
2 0.00E+00 1.6635E-02
130 0.000000641480303 0.0 0.00 -17.174581228644 -17.174581228644 -17.174581228644 -17.174580587164 0.0000 0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.641480D-06 0.1D-05 0.337463D-06 0.1D-03 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation
writing restart file (with schema): ./h2o_51.save/
restart : 0.00s CPU 0.01s WALL ( 1 calls)
Averaged Physical Quantities
accumulated this run
ekinc : 0.32536 0.00078 (AU)
ekin : 11.46233 12.48882 (AU)
epot : -29.15001 -31.61799 (AU)
total energy : -15.51241 -17.17277 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -15.51241 -17.17277 (AU)
econs : -15.51241 -17.17277 (AU)
pressure : 4.29097 -0.71420 (Gpa)
volume : 1728.00000 1728.00000 (AU)
Called by MAIN_LOOP:
initialize : 0.14s CPU 0.18s WALL ( 1 calls)
main_loop : 4.73s CPU 5.25s WALL ( 30 calls)
cpr_total : 4.73s CPU 5.26s WALL ( 1 calls)
Called by INIT_RUN:
init_readfil : 0.02s CPU 0.03s WALL ( 1 calls)
Called by CPR:
cpr_md : 4.73s CPU 5.26s WALL ( 30 calls)
move_electro : 4.69s CPU 5.21s WALL ( 30 calls)
Called by move_electrons:
rhoofr : 0.76s CPU 0.82s WALL ( 30 calls)
vofrho : 3.36s CPU 3.81s WALL ( 30 calls)
dforce : 0.54s CPU 0.54s WALL ( 60 calls)
calphi : 0.00s CPU 0.00s WALL ( 30 calls)
nlfl : 0.00s CPU 0.00s WALL ( 30 calls)
Called by ortho:
ortho_iter : 0.00s CPU 0.00s WALL ( 30 calls)
rsg : 0.00s CPU 0.00s WALL ( 30 calls)
rhoset : 0.00s CPU 0.00s WALL ( 30 calls)
sigset : 0.00s CPU 0.00s WALL ( 30 calls)
tauset : 0.00s CPU 0.00s WALL ( 30 calls)
ortho : 0.01s CPU 0.01s WALL ( 30 calls)
updatc : 0.00s CPU 0.00s WALL ( 30 calls)
Small boxes:
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 31 calls)
nlfq : 0.01s CPU 0.01s WALL ( 30 calls)
nlsm1 : 0.00s CPU 0.00s WALL ( 31 calls)
nlsm2 : 0.01s CPU 0.01s WALL ( 30 calls)
fft : 1.00s CPU 1.01s WALL ( 241 calls)
ffts : 0.23s CPU 0.23s WALL ( 60 calls)
fftw : 0.71s CPU 0.72s WALL ( 180 calls)
betagx : 0.04s CPU 0.04s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.08s CPU 0.08s WALL ( 1 calls)
init_dim : 0.02s CPU 0.03s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_restart : 0.02s CPU 0.02s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.00s CPU 0.00s WALL ( 31 calls)
CP : 4.90s CPU 5.47s WALL
This run was terminated on: 20:23:12 24Apr2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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