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RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input sio2-us-lda-1.in
Program CP v.6.5 starts on 24Apr2020 at 20:26:53
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 sio2-us-lda-1.in
Job Title: MD Simulation
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/giannozz/q-e-pseudolib/test-suite/..//pseudo/O.pz-rrkjus.UPF
file type is UPF v.2
Reading pseudopotential for specie # 2 from file :
/home/giannozz/q-e-pseudolib/test-suite/..//pseudo/Si.pz-vbc.UPF
file type is UPF v.2
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 20
Print out every 20 MD Steps
Reads from unit = 90
Writes to unit = 91
MD Simulation time step = 5.00
Electronic fictitious mass (emass) = 700.00
emass cut-off = 3.00
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 49868.25 [AU]
ibrav = 8
alat = 9.28990000
a1 = 9.28990000 0.00000000 0.00000000
a2 = 0.00000000 16.09066419 0.00000000
a3 = 0.00000000 0.00000000 10.21470954
b1 = 0.10764379 0.00000000 0.00000000
b2 = 0.00000000 0.06214784 0.00000000
b3 = 0.00000000 0.00000000 0.09789804
omega = 1526.90153773
Energy Cut-offs
---------------
Ecutwfc = 20.0 Ry, Ecutrho = 150.0 Ry, Ecuts = 80.0 Ry
Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2
modified kinetic energy functional, with parameters:
ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00
NOTA BENE: refg, mmx = 0.050000 3600
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= 0.010000
Electronic states
-----------------
Number of Electrons= 96, of States = 48
Occupation numbers :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 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 = 12 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
3.188294 14.832370 1.228830
7.832315 6.787040 1.228830
2.074435 5.995380 4.737583
6.720314 14.042319 4.737583
3.963071 11.269898 7.878606
8.608021 3.222959 7.878606
3.963071 4.819153 9.146251
8.608021 12.864483 9.146251
3.187365 1.256681 5.580296
7.833244 9.302011 5.580296
2.075364 10.092062 2.073586
6.719385 2.046732 2.073586
Species 2 atoms = 6 mass = 51040.88 (a.u.), 28.00 (amu) rcmax = 1.00 (a.u.)
0.288916 8.045330 3.404563
4.933866 0.000000 3.404563
2.133890 12.277174 -0.041880
6.778840 4.231844 -0.041880
2.133890 3.813486 6.852027
6.778840 11.858816 6.852027
Ionic position read from input file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
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 9.2899 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 16.0907 0.0000 0.0000 0.5773 0.0000
3 0.0000 0.0000 10.2147 0.0000 0.0000 0.9095
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1783 951 239 47285 18431 2305
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
40 64 40 40 64 40 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 64 40
Local number of cell to store the grid ( nrxx ) = 102400
Number of x-y planes for each processors:
| 64, 40 |
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 45 30 27 45 30 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 45 30
Local number of cell to store the grid ( nrxx ) = 36450
Number of x-y planes for each processors:
| 45, 30 |
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
24 24 24 24 24 24 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
Local number of cell to store the grid ( nrxx ) = 13824
unit vectors of box grid cell
in real space: in reciprocal space:
5.5739 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 6.0340 0.0000 0.0000 0.9238 0.0000
0.0000 0.0000 6.1288 0.0000 0.0000 0.9095
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
23643 23643 23643 23643.00
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
9216 9216 9216 9216.00
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
1153 1153 1153 1153.00
Small box Mesh
ngb = 3183 not distributed to processors
System geometry initialization
------------------------------
ibrav = 8 cell parameters read from input file
unit vectors of box grid cell
in real space: in reciprocal space:
5.5739 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 6.0340 0.0000 0.0000 0.9238 0.0000
0.0000 0.0000 6.1288 0.0000 0.0000 0.9095
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00004 with 1 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 1* 1 procs
Pseudopotentials initialization
-------------------------------
is, nh(is), ngb, kkbeta, lmaxq = 1 8 3183 865 3
qqq
-0.0987 0.4865 0.0000 0.0000
0.4865 -2.1787 0.0000 0.0000
0.0000 0.0000 0.2330 0.2950
0.0000 0.0000 0.2950 0.3737
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 0
3 indv= 3 ang. mom= 1
4 indv= 3 ang. mom= 1
5 indv= 3 ang. mom= 1
6 indv= 4 ang. mom= 1
7 indv= 4 ang. mom= 1
8 indv= 4 ang. mom= 1
dion
0.4817 -1.2813 0.0000 0.0000
-1.2813 2.3075 0.0000 0.0000
0.0000 0.0000 0.6338 0.8752
0.0000 0.0000 0.8752 1.2039
Specie: 2
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 1
3 indv= 2 ang. mom= 1
4 indv= 2 ang. mom= 1
dion
0.7619 0.0000
0.0000 1.8417
Cell parameters from input file are used in electron mass preconditioning
init_tpiba2= 0.45744371
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 = 48
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
formf: eself= 210.64152
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
formf: vps(g=0)= -0.0096973 rhops(g=0)= -0.0037826
formf: vps(g=0)= -0.0093695 rhops(g=0)= -0.0035749
formf: vps(g=0)= -0.0092576 rhops(g=0)= -0.0035049
formf: vps(g=0)= -0.0091550 rhops(g=0)= -0.0034412
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
formf: vps(g=0)= -0.0096549 rhops(g=0)= -0.0025217
formf: vps(g=0)= -0.0093809 rhops(g=0)= -0.0023832
formf: vps(g=0)= -0.0092851 rhops(g=0)= -0.0023366
formf: vps(g=0)= -0.0091964 rhops(g=0)= -0.0022941
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
Delta V(G=0): 0.197519Ry, 5.374775eV
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 7.975062690545951 0.0 0.00 -20.587376070388 -20.587376070388 -20.587376070388 -12.612313379842 0.0000 0.0000 0.0000 0.0000
2 19.027988816357414 0.0 0.00 -43.144203221231 -43.144203221231 -43.144203221231 -24.116214404874 0.0000 0.0000 0.0000 0.0000
3 28.046712175678799 0.0 0.00 -71.809910362704 -71.809910362704 -71.809910362704 -43.763198187025 0.0000 0.0000 0.0000 0.0000
4 32.203234052278432 0.0 0.00 -100.731079063145 -100.731079063145 -100.731079063145 -68.527845010867 0.0000 0.0000 0.0000 0.0000
5 31.444308136109068 0.0 0.00 -125.775847059982 -125.775847059982 -125.775847059982 -94.331538923873 0.0000 0.0000 0.0000 0.0000
6 27.346247614958866 0.0 0.00 -145.230649344878 -145.230649344878 -145.230649344878 -117.884401729920 0.0000 0.0000 0.0000 0.0000
7 21.901394793783517 0.0 0.00 -159.335758685835 -159.335758685835 -159.335758685835 -137.434363892051 0.0000 0.0000 0.0000 0.0000
8 16.632016822132378 0.0 0.00 -169.271094351012 -169.271094351012 -169.271094351012 -152.639077528879 0.0000 0.0000 0.0000 0.0000
9 12.310869353852629 0.0 0.00 -176.337161345855 -176.337161345855 -176.337161345855 -164.026291992003 0.0000 0.0000 0.0000 0.0000
10 9.108691432017720 0.0 0.00 -181.560857174111 -181.560857174111 -181.560857174111 -172.452165742093 0.0000 0.0000 0.0000 0.0000
11 6.870716051237590 0.0 0.00 -185.620257295957 -185.620257295957 -185.620257295957 -178.749541244719 0.0000 0.0000 0.0000 0.0000
12 5.340261085001181 0.0 0.00 -188.915544635740 -188.915544635740 -188.915544635740 -183.575283550738 0.0000 0.0000 0.0000 0.0000
13 4.280822957976557 0.0 0.00 -191.668847982626 -191.668847982626 -191.668847982626 -187.388025024649 0.0000 0.0000 0.0000 0.0000
14 3.518642702963639 0.0 0.00 -194.003948140799 -194.003948140799 -194.003948140799 -190.485305437835 0.0000 0.0000 0.0000 0.0000
15 2.942536846564869 0.0 0.00 -195.996782076300 -195.996782076300 -195.996782076300 -193.054245229735 0.0000 0.0000 0.0000 0.0000
16 2.488016389028093 0.0 0.00 -197.702537980012 -197.702537980012 -197.702537980012 -195.214521590984 0.0000 0.0000 0.0000 0.0000
17 2.119832391543933 0.0 0.00 -199.167604884544 -199.167604884544 -199.167604884544 -197.047772493001 0.0000 0.0000 0.0000 0.0000
18 1.818443007605527 0.0 0.00 -200.433159778118 -200.433159778118 -200.433159778118 -198.614716770512 0.0000 0.0000 0.0000 0.0000
19 1.571468960978708 0.0 0.00 -201.535170764607 -201.535170764607 -201.535170764607 -199.963701803628 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 20
total energy = -202.50365504689 Hartree a.u.
kinetic energy = 101.84419 Hartree a.u.
electrostatic energy = -198.12603 Hartree a.u.
esr = 0.42693 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -96.64832 Hartree a.u.
n-l pseudopotential energy = 38.13128 Hartree a.u.
exchange-correlation energy = -47.70478 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-26.89 -25.32 -24.30 -24.04 -23.46 -23.14 -22.68 -22.39 -21.91 -21.51
-20.42 -18.86 -12.68 -11.90 -11.06 -10.29 -9.88 -9.68 -9.43 -9.15
-8.80 -8.48 -8.30 -7.48 -7.26 -6.94 -6.64 -6.49 -6.00 -5.91
-5.81 -5.46 -5.20 -4.99 -4.75 -4.40 -4.09 -3.96 -3.50 -2.94
-1.06 0.72 1.18 3.87 4.99 7.20 8.62 10.58
CELL_PARAMETERS
9.28990000 0.00000000 0.00000000
0.00000000 16.09066419 0.00000000
0.00000000 0.00000000 10.21470954
System Density [g/cm^3] : 2.6420799903
System Volume [A.U.^3] : 1526.9015377315
Center of mass square displacement (a.u.): 0.000000
ATOMIC_POSITIONS
O 0.31882936800000E+01 0.14832370390000E+02 0.12288296100000E+01
O 0.78323146900000E+01 0.67870403900000E+01 0.12288296100000E+01
O 0.20744346700000E+01 0.59953799200000E+01 0.47375825000000E+01
O 0.67203136600000E+01 0.14042318980000E+02 0.47375825000000E+01
O 0.39630713400000E+01 0.11269898260000E+02 0.78786058200000E+01
O 0.86080213400000E+01 0.32229592000000E+01 0.78786058200000E+01
O 0.39630713400000E+01 0.48191526700000E+01 0.91462513300000E+01
O 0.86080213400000E+01 0.12864482670000E+02 0.91462513300000E+01
O 0.31873646900000E+01 0.12566805500000E+01 0.55802960700000E+01
O 0.78332436800000E+01 0.93020105500000E+01 0.55802960700000E+01
O 0.20753636600000E+01 0.10092061950000E+02 0.20735861300000E+01
O 0.67193846700000E+01 0.20467319500000E+01 0.20735861300000E+01
Si 0.28891589000000E+00 0.80453300000000E+01 0.34045628400000E+01
Si 0.49338658900000E+01 0.00000000000000E+00 0.34045628400000E+01
Si 0.21338900300000E+01 0.12277173580000E+02 -0.41880310000000E-01
Si 0.67788400300000E+01 0.42318435800000E+01 -0.41880310000000E-01
Si 0.21338900300000E+01 0.38134864200000E+01 0.68520274700000E+01
Si 0.67788400300000E+01 0.11858816420000E+02 0.68520274700000E+01
ATOMIC_VELOCITIES
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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
20 1.369304987513698 0.0 0.00 -202.503655046888 -202.503655046888 -202.503655046888 -201.134350059375 0.0000 0.0000 0.0000 0.0000
writing restart file (with schema): ./sio2_91.save/
restart : 0.00s CPU 0.01s WALL ( 1 calls)
Averaged Physical Quantities
accumulated this run
ekinc : 11.91583 11.91583 (AU)
ekin : 116.27871 116.27871 (AU)
epot : -306.38036 -306.38036 (AU)
total energy : -157.56657 -157.56657 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -157.56657 -157.56657 (AU)
econs : -157.56657 -157.56657 (AU)
pressure : 0.00000 0.00000 (Gpa)
volume : 1526.90154 1526.90154 (AU)
Called by MAIN_LOOP:
initialize : 0.67s CPU 0.69s WALL ( 1 calls)
main_loop : 2.95s CPU 2.97s WALL ( 20 calls)
cpr_total : 2.95s CPU 2.98s WALL ( 1 calls)
Called by INIT_RUN:
Called by CPR:
cpr_md : 2.95s CPU 2.98s WALL ( 20 calls)
move_electro : 2.79s CPU 2.81s WALL ( 20 calls)
Called by move_electrons:
rhoofr : 0.31s CPU 0.32s WALL ( 21 calls)
vofrho : 0.14s CPU 0.14s WALL ( 21 calls)
dforce : 0.40s CPU 0.40s WALL ( 504 calls)
calphi : 0.03s CPU 0.03s WALL ( 21 calls)
newd : 2.04s CPU 2.05s WALL ( 21 calls)
Called by ortho:
ortho_iter : 0.01s CPU 0.01s WALL ( 21 calls)
rsg : 0.01s CPU 0.01s WALL ( 21 calls)
rhoset : 0.01s CPU 0.01s WALL ( 21 calls)
sigset : 0.01s CPU 0.01s WALL ( 21 calls)
tauset : 0.01s CPU 0.01s WALL ( 21 calls)
ortho : 0.11s CPU 0.12s WALL ( 21 calls)
updatc : 0.01s CPU 0.01s WALL ( 21 calls)
Small boxes:
rhov : 0.12s CPU 0.12s WALL ( 21 calls)
fftb : 1.49s CPU 1.50s WALL ( 9326 calls)
Low-level routines:
prefor : 0.01s CPU 0.01s WALL ( 21 calls)
nlsm1 : 0.03s CPU 0.03s WALL ( 22 calls)
fft : 0.07s CPU 0.07s WALL ( 85 calls)
ffts : 0.01s CPU 0.01s WALL ( 42 calls)
fftw : 0.40s CPU 0.41s WALL ( 1512 calls)
betagx : 0.29s CPU 0.29s WALL ( 1 calls)
qradx : 0.16s CPU 0.16s WALL ( 1 calls)
gram : 0.01s CPU 0.01s WALL ( 1 calls)
nlinit : 0.48s CPU 0.49s WALL ( 1 calls)
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_scratch : 0.17s CPU 0.17s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.03s CPU 0.03s WALL ( 22 calls)
CP : 3.76s CPU 3.81s WALL
This run was terminated on: 20:26:57 24Apr2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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