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Program CP v.4.2 starts on 30Aug2010 at 11:52:26
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);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Job Title: O2 Crystal
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/scratch/daily_test/espresso/pseudo/O.pbe-rrkjus.UPF
file type is 20: UPF
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = 1 restart
Number of MD Steps = 100
Print out every 10 MD Steps
Reads from unit = 53
Writes to unit = 53
MD Simulation time step = 12.00
Electronic fictitious mass (emass) = 900.00
emass cut-off = 2.80
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 4432.73 [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 = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry
Gcutwfc = 10.5 , Gcutrho = 29.6 Gcuts = 20.9
NOTA BENE: refg, mmx = 0.050000 9600
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
Electron dynamics with newton equations
Electron dynamics : the temperature is not controlled
Electronic states
-----------------
Local Spin Density calculation
Number of Electron = 12
Spins up = 7, occupations:
1.00 1.00 1.00 1.00 1.00 1.00 1.00
Spins down = 5, occupations:
1.00 1.00 1.00 1.00 1.00
Exchange and correlations functionals
-------------------------------------
Using Local Density Approximation with
Exchange functional: SLATER
Correlation functional: PERDEW AND WANG
Using Generalized Gradient Corrections with
Exchange functional: PERDEW BURKE ERNZERHOF
Correlation functional: PERDEW BURKE ERNZERHOF
Exchange-correlation = SLA PW PBE PBE (1434)
EXX-fraction = 0.00
Ions Simulation Parameters
--------------------------
Ions are allowed to move
Ions dynamics with newton equations
the temperature is computed for 6 degrees of freedom
ion dynamics with fricp = 0.0000 and greasp = 1.0000
Zero initial momentum for ions
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 2 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
3.260309 2.287244 5.163090
3.260309 2.287244 7.479148
Ionic position will be re-read from restart file
All atoms are allowed to move
Ionic temperature is not controlled
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: iprsta = 2
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
Stick Mesh
----------
nst = 1375, nstw = 175, nsts = 685
n.st n.stw n.sts n.g n.gw n.gs
min 2749 349 1369 108671 4801 38401
max 2749 349 1369 108671 4801 38401
2749 349 1369 108671 4801 38401
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
60 60 60 60 60 60 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60
Local number of cell to store the grid ( nnrx ) = 216000
Number of x-y planes for each processors:
nr3l = 60
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
45 45 45 45 45 45 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
Local number of cell to store the grid ( nnrx ) = 91125
Number of x-y planes for each processors:
nr3sl = 45
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 ( nnrx ) = 13824
unit vectors of box grid cell
in real space: in reciprocal space:
4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngmt) MinLocal MaxLocal Average
54336 54336 54336 54336.00
Smooth Mesh
Global(ngst) MinLocal MaxLocal Average
19201 19201 19201 19201.00
Wave function Mesh
Global(ngwt) MinLocal MaxLocal Average
2401 2401 2401 2401.00
Small box Mesh
ngb = 3490 not distributed to processors
System geometry initialization
------------------------------
Scaled positions from standard input
O 0.271692E+00 0.190604E+00 0.430258E+00
O 0.271692E+00 0.190604E+00 0.623262E+00
ibrav = 14 cell parameters
12.00000 0.00000 0.00000
0.00000 12.00000 0.00000
0.00000 0.00000 12.00000
Pseudopotentials initialization
-------------------------------
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3490 1
865 3
qqq
-0.1022 0.5410 0.0000 0.0000
0.5410 -2.5883 0.0000 0.0000
0.0000 0.0000 0.2297 0.2861
0.0000 0.0000 0.2861 0.3565
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
0.4798 -1.3236 0.0000 0.0000
-1.3236 2.2757 0.0000 0.0000
0.0000 0.0000 0.6278 0.8512
0.0000 0.0000 0.8512 1.1500
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
reading restart file: /scratch/daily_test/espresso/tmp//o2_53.save
restart file read in 0.019 sec.
Ionic velocities set to zero
Electronic velocities set to zero
formf: eself= 28.72384
formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722
formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975
Delta V(G=0): 0.021817Ry, 0.593660eV
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
211 0.00000 0.0 16.3 -31.71501 -31.71501 -31.71485 -31.71485 0.0000 0.0000 0.0000 0.0000
212 0.00002 0.0 135.9 -31.71619 -31.71619 -31.71490 -31.71488 0.0000 0.0000 0.0000 0.0000
213 0.00011 0.0 331.0 -31.71816 -31.71816 -31.71501 -31.71491 0.0000 0.0000 0.0000 0.0000
214 0.00045 0.0 543.9 -31.72051 -31.72051 -31.71534 -31.71489 0.0000 0.0000 0.0000 0.0000
215 0.00136 0.0 728.0 -31.72313 -31.72313 -31.71621 -31.71485 0.0000 0.0000 0.0000 0.0000
216 0.00310 0.0 869.5 -31.72619 -31.72619 -31.71793 -31.71483 0.0000 0.0000 0.0000 0.0000
217 0.00559 0.0 985.1 -31.72979 -31.72979 -31.72043 -31.71485 0.0000 0.0000 0.0000 0.0000
218 0.00831 0.0 1108.5 -31.73374 -31.73374 -31.72321 -31.71490 0.0000 0.0000 0.0000 0.0000
219 0.01053 0.0 1274.7 -31.73759 -31.73759 -31.72548 -31.71495 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 220
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.74099 Hartree a.u.
kinetic energy = 13.44519 Hartree a.u.
electrostatic energy = -28.14541 Hartree a.u.
esr = 0.50001 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -17.17709 Hartree a.u.
n-l pseudopotential energy = 7.02245 Hartree a.u.
exchange-correlation energy = -6.88613 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-34.49 -19.81 -14.11 -14.11 -13.54 -6.25 -6.25
Eigenvalues (eV), kp = 1 , spin = 2
-33.27 -17.97 -12.60 -12.14 -12.14
Allocated memory (kb) = 100856
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] : 0.2075
Center of mass square displacement (a.u.): 0.016027
Total stress (GPa)
-0.18774875 0.05210061 0.80666346
0.05210061 -0.22922757 0.54264933
0.80666220 0.54264849 7.01273480
ATOMIC_POSITIONS
O 0.317082E+01 0.216644E+01 0.536194E+01
O 0.340362E+01 0.232213E+01 0.751231E+01
ATOMIC_VELOCITIES
O -0.751852E-04 -0.501041E-04 -0.695069E-03
O 0.751852E-04 0.501041E-04 0.695069E-03
Forces acting on atoms (au):
O -0.165222E-01 -0.111019E-01 -0.152994E+00
O 0.161603E-01 0.105763E-01 0.152612E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1508.24 0.0265
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
220 0.01171 0.0 1508.2 -31.74099 -31.74099 -31.72666 -31.71496 0.0000 0.0000 0.0000 0.0000
221 0.01176 0.0 1814.3 -31.74393 -31.74393 -31.72670 -31.71494 0.0000 0.0000 0.0000 0.0000
222 0.01103 0.0 2171.3 -31.74660 -31.74660 -31.72597 -31.71494 0.0000 0.0000 0.0000 0.0000
223 0.01008 0.0 2530.3 -31.74909 -31.74909 -31.72505 -31.71497 0.0000 0.0000 0.0000 0.0000
224 0.00939 0.0 2827.3 -31.75127 -31.75127 -31.72441 -31.71502 0.0000 0.0000 0.0000 0.0000
225 0.00927 0.0 3007.5 -31.75289 -31.75289 -31.72432 -31.71505 0.0000 0.0000 0.0000 0.0000
226 0.00986 0.0 3047.6 -31.75386 -31.75386 -31.72491 -31.71505 0.0000 0.0000 0.0000 0.0000
227 0.01111 0.0 2965.7 -31.75432 -31.75432 -31.72614 -31.71503 0.0000 0.0000 0.0000 0.0000
228 0.01272 0.0 2811.8 -31.75446 -31.75446 -31.72775 -31.71502 0.0000 0.0000 0.0000 0.0000
229 0.01419 0.0 2645.9 -31.75435 -31.75435 -31.72922 -31.71503 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 230
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.75388 Hartree a.u.
kinetic energy = 13.17495 Hartree a.u.
electrostatic energy = -28.39360 Hartree a.u.
esr = 0.25518 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.65500 Hartree a.u.
n-l pseudopotential energy = 6.89460 Hartree a.u.
exchange-correlation energy = -6.77483 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-31.94 -20.85 -13.33 -13.06 -13.06 -7.24 -7.24
Eigenvalues (eV), kp = 1 , spin = 2
-30.63 -18.97 -12.47 -11.08 -11.08
Allocated memory (kb) = 100856
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] : 0.2075
Center of mass square displacement (a.u.): 0.016027
Total stress (GPa)
-0.62460745 -0.00695908 -0.01006492
-0.00695908 -0.61640136 -0.00367025
-0.01006661 -0.00367138 -0.97136451
ATOMIC_POSITIONS
O 0.315884E+01 0.215846E+01 0.525303E+01
O 0.341560E+01 0.233010E+01 0.762122E+01
ATOMIC_VELOCITIES
O -0.992954E-04 -0.658738E-04 -0.897601E-03
O 0.992954E-04 0.658738E-04 0.897601E-03
Forces acting on atoms (au):
O 0.573892E-02 0.352434E-02 0.429095E-01
O -0.596957E-02 -0.468293E-02 -0.440699E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2517.04 0.0245
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
230 0.01494 0.0 2517.0 -31.75388 -31.75388 -31.72996 -31.71503 0.0000 0.0000 0.0000 0.0000
231 0.01462 0.0 2451.7 -31.75292 -31.75292 -31.72962 -31.71500 0.0000 0.0000 0.0000 0.0000
232 0.01330 0.0 2450.5 -31.75154 -31.75154 -31.72826 -31.71496 0.0000 0.0000 0.0000 0.0000
233 0.01137 0.0 2491.0 -31.74998 -31.74998 -31.72631 -31.71494 0.0000 0.0000 0.0000 0.0000
234 0.00937 0.0 2534.1 -31.74840 -31.74840 -31.72433 -31.71496 0.0000 0.0000 0.0000 0.0000
235 0.00772 0.0 2535.5 -31.74681 -31.74681 -31.72272 -31.71500 0.0000 0.0000 0.0000 0.0000
236 0.00665 0.0 2460.5 -31.74505 -31.74505 -31.72168 -31.71503 0.0000 0.0000 0.0000 0.0000
237 0.00620 0.0 2297.6 -31.74306 -31.74306 -31.72123 -31.71504 0.0000 0.0000 0.0000 0.0000
238 0.00630 0.0 2063.8 -31.74093 -31.74093 -31.72132 -31.71502 0.0000 0.0000 0.0000 0.0000
239 0.00675 0.0 1796.2 -31.73883 -31.73883 -31.72176 -31.71501 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 240
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.73687 Hartree a.u.
kinetic energy = 13.02587 Hartree a.u.
electrostatic energy = -28.51989 Hartree a.u.
esr = 0.13069 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.37201 Hartree a.u.
n-l pseudopotential energy = 6.82714 Hartree a.u.
exchange-correlation energy = -6.69799 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-30.01 -21.70 -13.03 -12.27 -12.27 -7.86 -7.86
Eigenvalues (eV), kp = 1 , spin = 2
-28.63 -19.83 -12.23 -10.29 -10.29
Allocated memory (kb) = 100856
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] : 0.2075
Center of mass square displacement (a.u.): 0.016027
Total stress (GPa)
-0.63645367 -0.02512509 -0.48351762
-0.02512509 -0.61341035 -0.32873037
-0.48351945 -0.32873159 -4.96969291
ATOMIC_POSITIONS
O 0.314742E+01 0.215093E+01 0.514993E+01
O 0.342701E+01 0.233763E+01 0.772432E+01
ATOMIC_VELOCITIES
O -0.800500E-04 -0.523699E-04 -0.701071E-03
O 0.800500E-04 0.523699E-04 0.701071E-03
Forces acting on atoms (au):
O 0.145318E-01 0.821256E-02 0.137102E+00
O -0.142785E-01 -0.113680E-01 -0.135485E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1536.99 0.0449
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
240 0.00727 0.0 1537.0 -31.73687 -31.73687 -31.72227 -31.71500 0.0000 0.0000 0.0000 0.0000
241 0.00747 0.0 1318.0 -31.73499 -31.73499 -31.72247 -31.71500 0.0000 0.0000 0.0000 0.0000
242 0.00712 0.0 1153.7 -31.73307 -31.73307 -31.72210 -31.71498 0.0000 0.0000 0.0000 0.0000
243 0.00620 0.0 1041.6 -31.73105 -31.73105 -31.72116 -31.71495 0.0000 0.0000 0.0000 0.0000
244 0.00494 0.0 966.7 -31.72906 -31.72906 -31.71987 -31.71493 0.0000 0.0000 0.0000 0.0000
245 0.00369 0.0 907.1 -31.72723 -31.72723 -31.71861 -31.71493 0.0000 0.0000 0.0000 0.0000
246 0.00269 0.0 840.1 -31.72562 -31.72562 -31.71764 -31.71495 0.0000 0.0000 0.0000 0.0000
247 0.00205 0.0 749.2 -31.72414 -31.72414 -31.71702 -31.71497 0.0000 0.0000 0.0000 0.0000
248 0.00174 0.0 630.4 -31.72272 -31.72272 -31.71673 -31.71498 0.0000 0.0000 0.0000 0.0000
249 0.00167 0.0 493.3 -31.72133 -31.72133 -31.71665 -31.71498 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 250
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.72007 Hartree a.u.
kinetic energy = 12.95034 Hartree a.u.
electrostatic energy = -28.56684 Hartree a.u.
esr = 0.08504 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.26846 Hartree a.u.
n-l pseudopotential energy = 6.82982 Hartree a.u.
exchange-correlation energy = -6.66493 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-29.06 -22.07 -12.78 -11.85 -11.84 -8.14 -8.14
Eigenvalues (eV), kp = 1 , spin = 2
-27.64 -20.21 -12.03 -9.86 -9.86
Allocated memory (kb) = 100856
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] : 0.2075
Center of mass square displacement (a.u.): 0.016027
Total stress (GPa)
-0.31964879 -0.04483389 -0.64909667
-0.04483389 -0.27936085 -0.43532479
-0.64909862 -0.43532610 -6.40605946
ATOMIC_POSITIONS
O 0.314018E+01 0.214629E+01 0.508629E+01
O 0.343426E+01 0.234227E+01 0.778796E+01
ATOMIC_VELOCITIES
O -0.405376E-04 -0.249179E-04 -0.337520E-03
O 0.405376E-04 0.249179E-04 0.337520E-03
Forces acting on atoms (au):
O 0.141242E-01 0.914259E-02 0.151832E+00
O -0.140324E-01 -0.987285E-02 -0.150331E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 356.68 0.0684
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
250 0.00171 0.0 356.7 -31.72007 -31.72007 -31.71668 -31.71497 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch/daily_test/espresso/tmp//o2_53.save
restart file written in 0.085 sec.
251 0.00176 0.0 239.1 -31.71900 -31.71900 -31.71673 -31.71497 0.0000 0.0000 0.0000 0.0000
252 0.00170 0.0 151.1 -31.71810 -31.71810 -31.71666 -31.71496 0.0000 0.0000 0.0000 0.0000
253 0.00146 0.0 92.9 -31.71730 -31.71730 -31.71641 -31.71495 0.0000 0.0000 0.0000 0.0000
254 0.00109 0.0 57.9 -31.71658 -31.71658 -31.71603 -31.71494 0.0000 0.0000 0.0000 0.0000
255 0.00071 0.0 37.3 -31.71599 -31.71599 -31.71564 -31.71493 0.0000 0.0000 0.0000 0.0000
256 0.00046 0.0 24.0 -31.71562 -31.71562 -31.71539 -31.71493 0.0000 0.0000 0.0000 0.0000
257 0.00040 0.0 13.2 -31.71546 -31.71546 -31.71533 -31.71494 0.0000 0.0000 0.0000 0.0000
258 0.00047 0.0 4.1 -31.71546 -31.71546 -31.71542 -31.71495 0.0000 0.0000 0.0000 0.0000
259 0.00059 0.0 0.1 -31.71555 -31.71555 -31.71555 -31.71496 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 260
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.71573 Hartree a.u.
kinetic energy = 12.95099 Hartree a.u.
electrostatic energy = -28.57539 Hartree a.u.
esr = 0.07677 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.27245 Hartree a.u.
n-l pseudopotential energy = 6.84330 Hartree a.u.
exchange-correlation energy = -6.66217 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-28.85 -22.17 -12.68 -11.75 -11.75 -8.18 -8.18
Eigenvalues (eV), kp = 1 , spin = 2
-27.41 -20.29 -11.93 -9.76 -9.76
Allocated memory (kb) = 100856
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] : 0.2075
Center of mass square displacement (a.u.): 0.016027
Total stress (GPa)
0.28138002 -0.06701038 -0.75596971
-0.06701038 0.33830567 -0.49615210
-0.75597175 -0.49615345 -6.78746991
ATOMIC_POSITIONS
O 0.313800E+01 0.214513E+01 0.507147E+01
O 0.343644E+01 0.234343E+01 0.780278E+01
ATOMIC_VELOCITIES
O 0.339401E-05 0.516804E-05 0.535541E-04
O -0.339401E-05 -0.516804E-05 -0.535541E-04
Forces acting on atoms (au):
O 0.144627E-01 0.110852E-01 0.132543E+00
O -0.155730E-01 -0.943597E-02 -0.136849E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 8.92 0.0752
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
260 0.00068 0.0 8.9 -31.71573 -31.71573 -31.71564 -31.71496 0.0000 0.0000 0.0000 0.0000
261 0.00072 0.0 39.3 -31.71605 -31.71605 -31.71568 -31.71496 0.0000 0.0000 0.0000 0.0000
262 0.00072 0.0 95.1 -31.71659 -31.71659 -31.71569 -31.71496 0.0000 0.0000 0.0000 0.0000
263 0.00071 0.0 172.2 -31.71731 -31.71731 -31.71568 -31.71497 0.0000 0.0000 0.0000 0.0000
264 0.00073 0.0 258.6 -31.71816 -31.71816 -31.71571 -31.71497 0.0000 0.0000 0.0000 0.0000
265 0.00087 0.0 341.0 -31.71908 -31.71908 -31.71584 -31.71497 0.0000 0.0000 0.0000 0.0000
266 0.00123 0.0 411.6 -31.72010 -31.72010 -31.71619 -31.71496 0.0000 0.0000 0.0000 0.0000
267 0.00185 0.0 470.9 -31.72128 -31.72128 -31.71680 -31.71495 0.0000 0.0000 0.0000 0.0000
268 0.00269 0.0 527.8 -31.72266 -31.72266 -31.71764 -31.71496 0.0000 0.0000 0.0000 0.0000
269 0.00358 0.0 595.4 -31.72420 -31.72420 -31.71854 -31.71496 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 270
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.72582 Hartree a.u.
kinetic energy = 12.98427 Hartree a.u.
electrostatic energy = -28.55186 Hartree a.u.
esr = 0.09824 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.33875 Hartree a.u.
n-l pseudopotential energy = 6.86185 Hartree a.u.
exchange-correlation energy = -6.68135 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-29.43 -21.89 -12.79 -11.98 -11.98 -8.03 -8.03
Eigenvalues (eV), kp = 1 , spin = 2
-28.04 -20.03 -12.02 -10.00 -10.00
Allocated memory (kb) = 100856
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] : 0.2075
Center of mass square displacement (a.u.): 0.016027
Total stress (GPa)
0.29951749 -0.04593557 -0.66010778
-0.04593557 0.34001748 -0.43629923
-0.66010972 -0.43630051 -5.53301715
ATOMIC_POSITIONS
O 0.314136E+01 0.214776E+01 0.510759E+01
O 0.343308E+01 0.234080E+01 0.776666E+01
ATOMIC_VELOCITIES
O 0.454703E-04 0.338861E-04 0.469535E-03
O -0.454703E-04 -0.338861E-04 -0.469535E-03
Forces acting on atoms (au):
O 0.109160E-01 0.663097E-02 0.890475E-01
O -0.108704E-01 -0.831364E-02 -0.878297E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 686.69 0.0600
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
270 0.00433 0.0 686.7 -31.72582 -31.72582 -31.71930 -31.71497 0.0000 0.0000 0.0000 0.0000
271 0.00481 0.0 811.5 -31.72749 -31.72749 -31.71978 -31.71497 0.0000 0.0000 0.0000 0.0000
272 0.00501 0.0 972.9 -31.72922 -31.72922 -31.71997 -31.71497 0.0000 0.0000 0.0000 0.0000
273 0.00501 0.0 1164.9 -31.73105 -31.73105 -31.71999 -31.71497 0.0000 0.0000 0.0000 0.0000
274 0.00498 0.0 1371.7 -31.73300 -31.73300 -31.71997 -31.71499 0.0000 0.0000 0.0000 0.0000
275 0.00508 0.0 1571.9 -31.73502 -31.73502 -31.72008 -31.71500 0.0000 0.0000 0.0000 0.0000
276 0.00546 0.0 1744.9 -31.73705 -31.73705 -31.72047 -31.71501 0.0000 0.0000 0.0000 0.0000
277 0.00620 0.0 1879.5 -31.73906 -31.73906 -31.72121 -31.71501 0.0000 0.0000 0.0000 0.0000
278 0.00728 0.0 1977.3 -31.74107 -31.74107 -31.72229 -31.71501 0.0000 0.0000 0.0000 0.0000
279 0.00857 0.0 2051.9 -31.74307 -31.74307 -31.72358 -31.71501 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 280
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.74503 Hartree a.u.
kinetic energy = 13.08322 Hartree a.u.
electrostatic energy = -28.47812 Hartree a.u.
esr = 0.16950 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.50728 Hartree a.u.
n-l pseudopotential energy = 6.89041 Hartree a.u.
exchange-correlation energy = -6.73327 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-30.76 -21.32 -13.06 -12.55 -12.54 -7.61 -7.61
Eigenvalues (eV), kp = 1 , spin = 2
-29.40 -19.43 -12.23 -10.56 -10.56
Allocated memory (kb) = 100856
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] : 0.2075
Center of mass square displacement (a.u.): 0.016027
Total stress (GPa)
-0.03286550 -0.00758302 -0.28860604
-0.00758302 -0.02010313 -0.18780147
-0.28860783 -0.18780265 -2.75028930
ATOMIC_POSITIONS
O 0.314965E+01 0.215376E+01 0.518965E+01
O 0.342479E+01 0.233481E+01 0.768460E+01
ATOMIC_VELOCITIES
O 0.830288E-04 0.596066E-04 0.825257E-03
O -0.830288E-04 -0.596066E-04 -0.825257E-03
Forces acting on atoms (au):
O 0.405286E-02 0.158763E-02 0.359023E-01
O -0.350448E-02 -0.377173E-02 -0.344119E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2122.88 0.0351
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
280 0.00984 0.0 2122.9 -31.74503 -31.74503 -31.72486 -31.71502 0.0000 0.0000 0.0000 0.0000
281 0.01088 0.0 2208.8 -31.74688 -31.74688 -31.72590 -31.71501 0.0000 0.0000 0.0000 0.0000
282 0.01155 0.0 2320.8 -31.74860 -31.74860 -31.72655 -31.71500 0.0000 0.0000 0.0000 0.0000
283 0.01182 0.0 2459.3 -31.75018 -31.75018 -31.72682 -31.71500 0.0000 0.0000 0.0000 0.0000
284 0.01178 0.0 2612.9 -31.75161 -31.75161 -31.72679 -31.71501 0.0000 0.0000 0.0000 0.0000
285 0.01159 0.0 2760.4 -31.75284 -31.75284 -31.72661 -31.71502 0.0000 0.0000 0.0000 0.0000
286 0.01141 0.0 2876.8 -31.75378 -31.75378 -31.72645 -31.71504 0.0000 0.0000 0.0000 0.0000
287 0.01138 0.0 2940.7 -31.75436 -31.75436 -31.72642 -31.71505 0.0000 0.0000 0.0000 0.0000
288 0.01157 0.0 2941.3 -31.75456 -31.75456 -31.72661 -31.71505 0.0000 0.0000 0.0000 0.0000
289 0.01195 0.0 2881.6 -31.75438 -31.75438 -31.72700 -31.71505 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 290
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.75381 Hartree a.u.
kinetic energy = 13.29076 Hartree a.u.
electrostatic energy = -28.30356 Hartree a.u.
esr = 0.34203 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.87083 Hartree a.u.
n-l pseudopotential energy = 6.95113 Hartree a.u.
exchange-correlation energy = -6.82131 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-33.03 -20.40 -13.49 -13.49 -13.40 -6.84 -6.84
Eigenvalues (eV), kp = 1 , spin = 2
-31.76 -18.53 -12.50 -11.52 -11.52
Allocated memory (kb) = 100856
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] : 0.2075
Center of mass square displacement (a.u.): 0.016027
Total stress (GPa)
-0.20240228 0.01375392 0.28733493
0.01375392 -0.21099320 0.19934575
0.28733336 0.19934472 2.50178147
ATOMIC_POSITIONS
O 0.316095E+01 0.216184E+01 0.530011E+01
O 0.341349E+01 0.232673E+01 0.757414E+01
ATOMIC_VELOCITIES
O 0.957387E-04 0.685866E-04 0.943555E-03
O -0.957387E-04 -0.685866E-04 -0.943555E-03
Forces acting on atoms (au):
O -0.696483E-02 -0.540460E-02 -0.510582E-01
O 0.680409E-02 0.346671E-02 0.510531E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2775.78 0.0232
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
290 0.01237 0.0 2775.8 -31.75381 -31.75381 -31.72743 -31.71506 0.0000 0.0000 0.0000 0.0000
291 0.01261 0.0 2642.7 -31.75278 -31.75278 -31.72768 -31.71506 0.0000 0.0000 0.0000 0.0000
292 0.01247 0.0 2498.6 -31.75126 -31.75126 -31.72752 -31.71505 0.0000 0.0000 0.0000 0.0000
293 0.01185 0.0 2351.7 -31.74923 -31.74923 -31.72689 -31.71503 0.0000 0.0000 0.0000 0.0000
294 0.01083 0.0 2200.4 -31.74674 -31.74674 -31.72584 -31.71501 0.0000 0.0000 0.0000 0.0000
295 0.00954 0.0 2035.0 -31.74387 -31.74387 -31.72453 -31.71499 0.0000 0.0000 0.0000 0.0000
296 0.00818 0.0 1843.0 -31.74067 -31.74067 -31.72316 -31.71498 0.0000 0.0000 0.0000 0.0000
297 0.00687 0.0 1615.4 -31.73720 -31.73720 -31.72185 -31.71498 0.0000 0.0000 0.0000 0.0000
298 0.00571 0.0 1352.7 -31.73353 -31.73353 -31.72068 -31.71497 0.0000 0.0000 0.0000 0.0000
299 0.00471 0.0 1067.0 -31.72980 -31.72980 -31.71967 -31.71495 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 300
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.72621 Hartree a.u.
kinetic energy = 13.51463 Hartree a.u.
electrostatic energy = -28.04459 Hartree a.u.
esr = 0.60318 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -17.34468 Hartree a.u.
n-l pseudopotential energy = 7.06828 Hartree a.u.
exchange-correlation energy = -6.91985 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-35.28 -19.52 -14.45 -14.45 -13.59 -5.94 -5.94
Eigenvalues (eV), kp = 1 , spin = 2
-34.06 -17.69 -12.63 -12.47 -12.47
Allocated memory (kb) = 100856
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] : 0.2075
Center of mass square displacement (a.u.): 0.016027
Total stress (GPa)
-0.37027169 0.07297521 1.12658743
0.07297521 -0.43434771 0.73470186
1.12658630 0.73470114 9.61659449
ATOMIC_POSITIONS
O 0.317018E+01 0.216862E+01 0.539379E+01
O 0.340425E+01 0.231994E+01 0.748046E+01
ATOMIC_VELOCITIES
O 0.454465E-04 0.363497E-04 0.500906E-03
O -0.454465E-04 -0.363497E-04 -0.500906E-03
Forces acting on atoms (au):
O -0.255547E-01 -0.162615E-01 -0.217521E+00
O 0.243719E-01 0.160301E-01 0.216849E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 780.68 0.0326
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
300 0.00385 0.0 780.7 -31.72621 -31.72621 -31.71879 -31.71494 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch/daily_test/espresso/tmp//o2_53.save
restart file written in 0.084 sec.
301 0.00306 0.0 518.9 -31.72292 -31.72292 -31.71799 -31.71493 0.0000 0.0000 0.0000 0.0000
302 0.00229 0.0 302.9 -31.72008 -31.72008 -31.71720 -31.71491 0.0000 0.0000 0.0000 0.0000
303 0.00157 0.0 144.6 -31.71784 -31.71784 -31.71646 -31.71489 0.0000 0.0000 0.0000 0.0000
304 0.00097 0.0 46.1 -31.71628 -31.71628 -31.71585 -31.71487 0.0000 0.0000 0.0000 0.0000
305 0.00061 0.0 3.3 -31.71550 -31.71550 -31.71547 -31.71486 0.0000 0.0000 0.0000 0.0000
306 0.00058 0.0 10.6 -31.71554 -31.71554 -31.71544 -31.71486 0.0000 0.0000 0.0000 0.0000
307 0.00091 0.0 64.5 -31.71639 -31.71639 -31.71577 -31.71487 0.0000 0.0000 0.0000 0.0000
308 0.00154 0.0 165.2 -31.71799 -31.71799 -31.71642 -31.71488 0.0000 0.0000 0.0000 0.0000
309 0.00239 0.0 315.1 -31.72027 -31.72027 -31.71728 -31.71489 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 310
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.72317 Hartree a.u.
kinetic energy = 13.54193 Hartree a.u.
electrostatic energy = -28.02758 Hartree a.u.
esr = 0.61990 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -17.37310 Hartree a.u.
n-l pseudopotential energy = 7.05749 Hartree a.u.
exchange-correlation energy = -6.92191 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-35.44 -19.55 -14.53 -14.53 -13.66 -5.91 -5.91
Eigenvalues (eV), kp = 1 , spin = 2
-34.24 -17.71 -12.69 -12.57 -12.57
Allocated memory (kb) = 100856
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] : 0.2075
Center of mass square displacement (a.u.): 0.016027
Total stress (GPa)
-0.60494395 0.09751120 1.27299323
0.09751120 -0.69501112 0.80537723
1.27299213 0.80537652 10.37919611
ATOMIC_POSITIONS
O 0.316934E+01 0.216894E+01 0.539855E+01
O 0.340509E+01 0.231963E+01 0.747570E+01
ATOMIC_VELOCITIES
O -0.573830E-04 -0.295199E-04 -0.404672E-03
O 0.573830E-04 0.295199E-04 0.404672E-03
Forces acting on atoms (au):
O -0.253989E-01 -0.157179E-01 -0.215717E+00
O 0.250634E-01 0.163638E-01 0.216111E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 515.52 0.0338
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
310 0.00336 0.0 515.5 -31.72317 -31.72317 -31.71827 -31.71492 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch/daily_test/espresso/tmp//o2_53.save
restart file written in 0.085 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.30024 0.00594 (AU)
ekin : 13.59863 13.20109 (AU)
epot : -51.37643 -51.86559 (AU)
total energy : -30.87307 -31.73345 (AU)
temperature : 426.12805 1320.63522 (K )
enthalpy : -30.87307 -31.73345 (AU)
econs : -30.86902 -31.72090 (AU)
pressure : 6.09661 0.02845 (Gpa)
volume : 1728.00000 1728.00000 (AU)
initialize : 7.05s CPU 7.11s WALL ( 1 calls)
total_time : 84.15s CPU 85.60s WALL ( 100 calls)
formf : 0.27s CPU 0.27s WALL ( 1 calls)
rhoofr : 22.13s CPU 22.19s WALL ( 100 calls)
vofrho : 54.12s CPU 55.33s WALL ( 100 calls)
dforce : 2.59s CPU 2.59s WALL ( 600 calls)
calphi : 0.04s CPU 0.05s WALL ( 100 calls)
ortho : 0.20s CPU 0.20s WALL ( 100 calls)
ortho_iter : 0.01s CPU 0.01s WALL ( 200 calls)
rsg : 0.00s CPU 0.00s WALL ( 200 calls)
rhoset : 0.02s CPU 0.02s WALL ( 200 calls)
updatc : 0.02s CPU 0.02s WALL ( 200 calls)
newd : 3.85s CPU 3.85s WALL ( 100 calls)
calbec : 0.00s CPU 0.00s WALL ( 101 calls)
prefor : 0.02s CPU 0.03s WALL ( 201 calls)
strucf : 0.07s CPU 0.06s WALL ( 101 calls)
nlfl : 0.00s CPU 0.00s WALL ( 100 calls)
nlfq : 0.19s CPU 0.19s WALL ( 100 calls)
rhov : 1.54s CPU 1.53s WALL ( 100 calls)
nlsm1 : 0.13s CPU 0.12s WALL ( 301 calls)
nlsm2 : 0.19s CPU 0.19s WALL ( 100 calls)
fft : 18.57s CPU 18.63s WALL ( 2300 calls)
ffts : 0.66s CPU 0.65s WALL ( 200 calls)
fftw : 3.31s CPU 3.31s WALL ( 1800 calls)
fftb : 2.66s CPU 2.65s WALL ( 6200 calls)
CP : 1m31.29s CPU 1m32.81s WALL
This run was terminated on: 11:53:59 30Aug2010
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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