scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/cptests/o2-us-para-pbe.ref5

1064 lines
42 KiB
Plaintext
Raw Blame History

=------------------------------------------------------------------------------=
CP: variable-cell Car-Parrinello molecular dynamics
using norm-conserving and ultrasoft Vanderbilt pseudopotentials
Version: 4.1 - Sat Sep 5 14:39:25 CEST 2009
Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car,
Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti,
Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others
=------------------------------------------------------------------------------=
This run was started on: 18:21: 7 6Sep2009
Serial Build
Job Title: O2 Crystal
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/scratch_local/acv0/espresso-serial/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 [GPa]
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)
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_local/acv0/espresso-serial/tmp//o2_53.save
restart file read in 0.033 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 0.1 -31.75458 -31.75458 -31.75457 -31.75457 0.0000 0.0000 0.0000 0.0000
212 0.00000 0.0 0.7 -31.75458 -31.75458 -31.75458 -31.75457 0.0000 0.0000 0.0000 0.0000
213 0.00001 0.0 1.8 -31.75460 -31.75460 -31.75458 -31.75458 0.0000 0.0000 0.0000 0.0000
214 0.00001 0.0 3.0 -31.75461 -31.75461 -31.75458 -31.75458 0.0000 0.0000 0.0000 0.0000
215 0.00001 0.0 4.2 -31.75463 -31.75463 -31.75459 -31.75457 0.0000 0.0000 0.0000 0.0000
216 0.00002 0.0 5.3 -31.75464 -31.75464 -31.75459 -31.75457 0.0000 0.0000 0.0000 0.0000
217 0.00003 0.0 6.3 -31.75467 -31.75467 -31.75461 -31.75457 0.0000 0.0000 0.0000 0.0000
218 0.00005 0.0 7.5 -31.75470 -31.75470 -31.75462 -31.75457 0.0000 0.0000 0.0000 0.0000
219 0.00007 0.0 9.0 -31.75473 -31.75473 -31.75464 -31.75457 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 = -31.75476 Hartree a.u.
kinetic energy = 13.27233 Hartree a.u.
electrostatic energy = -28.32520 Hartree a.u.
esr = 0.32231 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.82548 Hartree a.u.
n-l pseudopotential energy = 6.93687 Hartree a.u.
exchange-correlation energy = -6.81328 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.73 -20.47 -13.33 -13.33 -13.32 -6.88 -6.88
Eigenvalues (eV), kp = 1 , spin = 2
-31.44 -18.60 -12.43 -11.36 -11.36
Allocated memory (kb) = 107356
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.): 0.030143
Total stress (GPa)
-26.55377601 3.57686602 -5.58351349
0.80110444 -27.34319941 -1.76753074
-1.83923557 -1.57685081 -17.38355284
ATOMIC_POSITIONS
O 0.317639E+01 0.220332E+01 0.506450E+01
O 0.314375E+01 0.217069E+01 0.737726E+01
ATOMIC_VELOCITIES
O 0.771921E-06 0.134205E-05 -0.598561E-04
O -0.771921E-06 -0.134205E-05 0.598561E-04
Forces acting on atoms (au):
O -0.518752E-03 0.574844E-04 -0.152178E-01
O -0.917095E-03 -0.621448E-03 0.152024E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 11.01 0.0005
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
220 0.00008 0.0 11.0 -31.75476 -31.75476 -31.75465 -31.75458 0.0000 0.0000 0.0000 0.0000
221 0.00008 0.0 13.6 -31.75479 -31.75479 -31.75466 -31.75458 0.0000 0.0000 0.0000 0.0000
222 0.00008 0.0 16.6 -31.75481 -31.75481 -31.75466 -31.75458 0.0000 0.0000 0.0000 0.0000
223 0.00008 0.0 19.8 -31.75484 -31.75484 -31.75466 -31.75458 0.0000 0.0000 0.0000 0.0000
224 0.00008 0.0 22.8 -31.75487 -31.75487 -31.75466 -31.75458 0.0000 0.0000 0.0000 0.0000
225 0.00009 0.0 25.2 -31.75490 -31.75490 -31.75466 -31.75458 0.0000 0.0000 0.0000 0.0000
226 0.00010 0.0 26.8 -31.75493 -31.75493 -31.75467 -31.75458 0.0000 0.0000 0.0000 0.0000
227 0.00011 0.0 27.6 -31.75495 -31.75495 -31.75468 -31.75458 0.0000 0.0000 0.0000 0.0000
228 0.00012 0.0 27.7 -31.75496 -31.75496 -31.75470 -31.75458 0.0000 0.0000 0.0000 0.0000
229 0.00014 0.0 27.6 -31.75498 -31.75498 -31.75471 -31.75458 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 = -31.75499 Hartree a.u.
kinetic energy = 13.24943 Hartree a.u.
electrostatic energy = -28.34529 Hartree a.u.
esr = 0.30251 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.78235 Hartree a.u.
n-l pseudopotential energy = 6.92666 Hartree a.u.
exchange-correlation energy = -6.80344 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.50 -20.56 -13.30 -13.24 -13.24 -6.97 -6.96
Eigenvalues (eV), kp = 1 , spin = 2
-31.21 -18.70 -12.42 -11.26 -11.26
Allocated memory (kb) = 107356
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.): 0.030143
Total stress (GPa)
-26.62696700 3.57037593 -5.53329020
0.79812890 -27.42098974 -1.75481666
-1.80394349 -1.54027256 -18.32304655
ATOMIC_POSITIONS
O 0.317656E+01 0.220359E+01 0.505425E+01
O 0.314358E+01 0.217042E+01 0.738751E+01
ATOMIC_VELOCITIES
O 0.155313E-05 0.278430E-05 -0.946952E-04
O -0.155313E-05 -0.278430E-05 0.946952E-04
Forces acting on atoms (au):
O -0.938205E-03 -0.371180E-03 0.202760E-03
O -0.643668E-03 -0.340346E-03 0.895516E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 27.56 0.0006
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
230 0.00015 0.0 27.6 -31.75499 -31.75499 -31.75473 -31.75458 0.0000 0.0000 0.0000 0.0000
231 0.00015 0.0 27.8 -31.75499 -31.75499 -31.75473 -31.75458 0.0000 0.0000 0.0000 0.0000
232 0.00015 0.0 28.4 -31.75499 -31.75499 -31.75472 -31.75458 0.0000 0.0000 0.0000 0.0000
233 0.00014 0.0 29.2 -31.75499 -31.75499 -31.75471 -31.75458 0.0000 0.0000 0.0000 0.0000
234 0.00012 0.0 29.9 -31.75498 -31.75498 -31.75470 -31.75458 0.0000 0.0000 0.0000 0.0000
235 0.00011 0.0 30.2 -31.75497 -31.75497 -31.75469 -31.75458 0.0000 0.0000 0.0000 0.0000
236 0.00010 0.0 29.8 -31.75496 -31.75496 -31.75468 -31.75458 0.0000 0.0000 0.0000 0.0000
237 0.00010 0.0 28.4 -31.75494 -31.75494 -31.75467 -31.75458 0.0000 0.0000 0.0000 0.0000
238 0.00010 0.0 26.3 -31.75492 -31.75492 -31.75467 -31.75458 0.0000 0.0000 0.0000 0.0000
239 0.00010 0.0 23.7 -31.75490 -31.75490 -31.75467 -31.75458 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 = -31.75487 Hartree a.u.
kinetic energy = 13.22707 Hartree a.u.
electrostatic energy = -28.36615 Hartree a.u.
esr = 0.28177 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.73846 Hartree a.u.
n-l pseudopotential energy = 6.91598 Hartree a.u.
exchange-correlation energy = -6.79331 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.25 -20.66 -13.27 -13.14 -13.14 -7.05 -7.05
Eigenvalues (eV), kp = 1 , spin = 2
-30.95 -18.79 -12.40 -11.16 -11.16
Allocated memory (kb) = 107356
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.): 0.030143
Total stress (GPa)
-26.66213471 3.58970802 -5.45090135
0.81787797 -27.45954789 -1.72271295
-1.74780813 -1.48195461 -19.27625191
ATOMIC_POSITIONS
O 0.317675E+01 0.220397E+01 0.504284E+01
O 0.314339E+01 0.217004E+01 0.739892E+01
ATOMIC_VELOCITIES
O 0.164072E-05 0.357183E-05 -0.823538E-04
O -0.164072E-05 -0.357183E-05 0.823538E-04
Forces acting on atoms (au):
O -0.241120E-02 -0.183036E-02 0.128379E-01
O -0.196100E-02 -0.168678E-02 -0.138685E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 20.87 0.0010
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
240 0.00010 0.0 20.9 -31.75487 -31.75487 -31.75467 -31.75458 0.0000 0.0000 0.0000 0.0000
241 0.00010 0.0 18.2 -31.75484 -31.75484 -31.75467 -31.75458 0.0000 0.0000 0.0000 0.0000
242 0.00009 0.0 15.9 -31.75482 -31.75482 -31.75467 -31.75458 0.0000 0.0000 0.0000 0.0000
243 0.00008 0.0 14.0 -31.75479 -31.75479 -31.75466 -31.75458 0.0000 0.0000 0.0000 0.0000
244 0.00007 0.0 12.4 -31.75477 -31.75477 -31.75465 -31.75458 0.0000 0.0000 0.0000 0.0000
245 0.00005 0.0 10.9 -31.75474 -31.75474 -31.75463 -31.75458 0.0000 0.0000 0.0000 0.0000
246 0.00004 0.0 9.4 -31.75471 -31.75471 -31.75462 -31.75458 0.0000 0.0000 0.0000 0.0000
247 0.00003 0.0 7.8 -31.75469 -31.75469 -31.75461 -31.75458 0.0000 0.0000 0.0000 0.0000
248 0.00002 0.0 6.1 -31.75466 -31.75466 -31.75460 -31.75458 0.0000 0.0000 0.0000 0.0000
249 0.00002 0.0 4.4 -31.75464 -31.75464 -31.75460 -31.75458 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 = -31.75462 Hartree a.u.
kinetic energy = 13.21350 Hartree a.u.
electrostatic energy = -28.37830 Hartree a.u.
esr = 0.26969 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.71353 Hartree a.u.
n-l pseudopotential energy = 6.91100 Hartree a.u.
exchange-correlation energy = -6.78729 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.11 -20.72 -13.25 -13.08 -13.08 -7.11 -7.10
Eigenvalues (eV), kp = 1 , spin = 2
-30.81 -18.85 -12.38 -11.10 -11.10
Allocated memory (kb) = 107356
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.): 0.030143
Total stress (GPa)
-26.70044270 3.57495212 -5.42197305
0.80748030 -27.49811610 -1.71471755
-1.73655293 -1.47009766 -19.84077560
ATOMIC_POSITIONS
O 0.317687E+01 0.220436E+01 0.503583E+01
O 0.314327E+01 0.216965E+01 0.740594E+01
ATOMIC_VELOCITIES
O 0.754164E-06 0.335436E-05 -0.300656E-04
O -0.754164E-06 -0.335436E-05 0.300656E-04
Forces acting on atoms (au):
O -0.116906E-02 -0.575093E-03 0.180704E-01
O -0.141002E-02 -0.116624E-02 -0.203448E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2.81 0.0013
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
250 0.00002 0.0 2.8 -31.75462 -31.75462 -31.75460 -31.75458 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch_local/acv0/espresso-serial/tmp//o2_53.save
restart file written in 0.163 sec.
251 0.00001 0.0 1.5 -31.75461 -31.75461 -31.75460 -31.75458 0.0000 0.0000 0.0000 0.0000
252 0.00001 0.0 0.7 -31.75460 -31.75460 -31.75459 -31.75458 0.0000 0.0000 0.0000 0.0000
253 0.00001 0.0 0.2 -31.75459 -31.75459 -31.75459 -31.75458 0.0000 0.0000 0.0000 0.0000
254 0.00001 0.0 0.0 -31.75459 -31.75459 -31.75459 -31.75458 0.0000 0.0000 0.0000 0.0000
255 0.00001 0.0 0.1 -31.75459 -31.75459 -31.75459 -31.75458 0.0000 0.0000 0.0000 0.0000
256 0.00001 0.0 0.4 -31.75459 -31.75459 -31.75459 -31.75458 0.0000 0.0000 0.0000 0.0000
257 0.00001 0.0 0.8 -31.75460 -31.75460 -31.75459 -31.75458 0.0000 0.0000 0.0000 0.0000
258 0.00002 0.0 1.4 -31.75461 -31.75461 -31.75460 -31.75458 0.0000 0.0000 0.0000 0.0000
259 0.00002 0.0 2.3 -31.75463 -31.75463 -31.75460 -31.75458 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 = -31.75464 Hartree a.u.
kinetic energy = 13.21415 Hartree a.u.
electrostatic energy = -28.37747 Hartree a.u.
esr = 0.27046 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.71638 Hartree a.u.
n-l pseudopotential energy = 6.91300 Hartree a.u.
exchange-correlation energy = -6.78794 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.12 -20.72 -13.25 -13.08 -13.08 -7.10 -7.10
Eigenvalues (eV), kp = 1 , spin = 2
-30.81 -18.85 -12.38 -11.11 -11.11
Allocated memory (kb) = 107356
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.): 0.030143
Total stress (GPa)
-26.68810639 3.56619620 -5.42212618
0.79126258 -27.48372790 -1.71767587
-1.74500190 -1.47866321 -19.80657131
ATOMIC_POSITIONS
O 0.317691E+01 0.220475E+01 0.503629E+01
O 0.314323E+01 0.216926E+01 0.740548E+01
ATOMIC_VELOCITIES
O -0.553471E-06 0.269283E-05 0.343460E-04
O 0.553471E-06 -0.269283E-05 -0.343460E-04
Forces acting on atoms (au):
O 0.204954E-02 0.264346E-02 0.194733E-01
O 0.269599E-02 0.294789E-02 -0.154581E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 3.64 0.0013
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
260 0.00003 0.0 3.6 -31.75464 -31.75464 -31.75461 -31.75458 0.0000 0.0000 0.0000 0.0000
261 0.00003 0.0 5.4 -31.75467 -31.75467 -31.75461 -31.75458 0.0000 0.0000 0.0000 0.0000
262 0.00004 0.0 7.5 -31.75469 -31.75469 -31.75462 -31.75458 0.0000 0.0000 0.0000 0.0000
263 0.00004 0.0 9.8 -31.75472 -31.75472 -31.75462 -31.75458 0.0000 0.0000 0.0000 0.0000
264 0.00004 0.0 12.2 -31.75474 -31.75474 -31.75463 -31.75458 0.0000 0.0000 0.0000 0.0000
265 0.00005 0.0 14.5 -31.75477 -31.75477 -31.75463 -31.75458 0.0000 0.0000 0.0000 0.0000
266 0.00006 0.0 16.4 -31.75480 -31.75480 -31.75464 -31.75458 0.0000 0.0000 0.0000 0.0000
267 0.00007 0.0 18.0 -31.75483 -31.75483 -31.75465 -31.75458 0.0000 0.0000 0.0000 0.0000
268 0.00009 0.0 19.4 -31.75485 -31.75485 -31.75466 -31.75458 0.0000 0.0000 0.0000 0.0000
269 0.00010 0.0 20.7 -31.75488 -31.75488 -31.75468 -31.75458 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 = -31.75490 Hartree a.u.
kinetic energy = 13.23066 Hartree a.u.
electrostatic energy = -28.36378 Hartree a.u.
esr = 0.28396 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.74723 Hartree a.u.
n-l pseudopotential energy = 6.92046 Hartree a.u.
exchange-correlation energy = -6.79501 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.29 -20.65 -13.26 -13.15 -13.15 -7.04 -7.04
Eigenvalues (eV), kp = 1 , spin = 2
-30.99 -18.78 -12.39 -11.17 -11.17
Allocated memory (kb) = 107356
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.): 0.030143
Total stress (GPa)
-26.63413725 3.58649873 -5.45855163
0.81098570 -27.42712037 -1.72287734
-1.75793781 -1.49621603 -19.18190431
ATOMIC_POSITIONS
O 0.317685E+01 0.220512E+01 0.504410E+01
O 0.314329E+01 0.216889E+01 0.739767E+01
ATOMIC_VELOCITIES
O -0.629145E-06 0.329736E-05 0.849256E-04
O 0.629145E-06 -0.329736E-05 -0.849256E-04
Forces acting on atoms (au):
O -0.102817E-03 0.509625E-03 0.679041E-02
O 0.640378E-03 0.895984E-03 -0.729415E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 22.18 0.0010
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
270 0.00011 0.0 22.2 -31.75490 -31.75490 -31.75469 -31.75458 0.0000 0.0000 0.0000 0.0000
271 0.00012 0.0 23.8 -31.75492 -31.75492 -31.75470 -31.75458 0.0000 0.0000 0.0000 0.0000
272 0.00012 0.0 25.6 -31.75494 -31.75494 -31.75470 -31.75458 0.0000 0.0000 0.0000 0.0000
273 0.00012 0.0 27.5 -31.75496 -31.75496 -31.75470 -31.75458 0.0000 0.0000 0.0000 0.0000
274 0.00012 0.0 29.2 -31.75498 -31.75498 -31.75470 -31.75458 0.0000 0.0000 0.0000 0.0000
275 0.00012 0.0 30.6 -31.75499 -31.75499 -31.75470 -31.75458 0.0000 0.0000 0.0000 0.0000
276 0.00012 0.0 31.4 -31.75499 -31.75499 -31.75470 -31.75458 0.0000 0.0000 0.0000 0.0000
277 0.00012 0.0 31.5 -31.75500 -31.75500 -31.75470 -31.75458 0.0000 0.0000 0.0000 0.0000
278 0.00012 0.0 30.9 -31.75499 -31.75499 -31.75470 -31.75458 0.0000 0.0000 0.0000 0.0000
279 0.00013 0.0 29.8 -31.75499 -31.75499 -31.75470 -31.75458 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 = -31.75498 Hartree a.u.
kinetic energy = 13.25321 Hartree a.u.
electrostatic energy = -28.34254 Hartree a.u.
esr = 0.30510 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.79102 Hartree a.u.
n-l pseudopotential energy = 6.93079 Hartree a.u.
exchange-correlation energy = -6.80542 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.53 -20.54 -13.29 -13.25 -13.25 -6.95 -6.95
Eigenvalues (eV), kp = 1 , spin = 2
-31.24 -18.68 -12.41 -11.27 -11.27
Allocated memory (kb) = 107356
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.): 0.030143
Total stress (GPa)
-26.60899353 3.59859266 -5.53284724
0.81852460 -27.40080142 -1.74990130
-1.80061752 -1.54483859 -18.19463564
ATOMIC_POSITIONS
O 0.317673E+01 0.220552E+01 0.505566E+01
O 0.314341E+01 0.216849E+01 0.738610E+01
ATOMIC_VELOCITIES
O -0.803492E-06 0.386581E-05 0.960732E-04
O 0.803492E-06 -0.386581E-05 -0.960732E-04
Forces acting on atoms (au):
O -0.261270E-02 -0.198384E-02 -0.727474E-02
O -0.272136E-02 -0.246187E-02 0.510686E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 28.38 0.0007
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
280 0.00013 0.0 28.4 -31.75498 -31.75498 -31.75471 -31.75458 0.0000 0.0000 0.0000 0.0000
281 0.00013 0.0 26.9 -31.75496 -31.75496 -31.75471 -31.75458 0.0000 0.0000 0.0000 0.0000
282 0.00013 0.0 25.4 -31.75495 -31.75495 -31.75470 -31.75458 0.0000 0.0000 0.0000 0.0000
283 0.00012 0.0 24.0 -31.75492 -31.75492 -31.75470 -31.75458 0.0000 0.0000 0.0000 0.0000
284 0.00011 0.0 22.6 -31.75490 -31.75490 -31.75468 -31.75458 0.0000 0.0000 0.0000 0.0000
285 0.00010 0.0 21.1 -31.75487 -31.75487 -31.75467 -31.75458 0.0000 0.0000 0.0000 0.0000
286 0.00008 0.0 19.4 -31.75484 -31.75484 -31.75466 -31.75458 0.0000 0.0000 0.0000 0.0000
287 0.00007 0.0 17.5 -31.75481 -31.75481 -31.75465 -31.75458 0.0000 0.0000 0.0000 0.0000
288 0.00006 0.0 15.3 -31.75478 -31.75478 -31.75464 -31.75458 0.0000 0.0000 0.0000 0.0000
289 0.00005 0.0 13.0 -31.75475 -31.75475 -31.75463 -31.75458 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 = -31.75472 Hartree a.u.
kinetic energy = 13.27444 Hartree a.u.
electrostatic energy = -28.32357 Hartree a.u.
esr = 0.32396 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.82922 Hartree a.u.
n-l pseudopotential energy = 6.93765 Hartree a.u.
exchange-correlation energy = -6.81403 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.75 -20.46 -13.34 -13.34 -13.32 -6.87 -6.87
Eigenvalues (eV), kp = 1 , spin = 2
-31.46 -18.59 -12.43 -11.37 -11.36
Allocated memory (kb) = 107356
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.): 0.030143
Total stress (GPa)
-26.58565925 3.58755810 -5.57606239
0.80222700 -27.37533032 -1.76525812
-1.83474419 -1.58518139 -17.35702955
ATOMIC_POSITIONS
O 0.317664E+01 0.220604E+01 0.506538E+01
O 0.314350E+01 0.216797E+01 0.737639E+01
ATOMIC_VELOCITIES
O -0.229459E-06 0.529889E-05 0.584297E-04
O 0.229459E-06 -0.529889E-05 -0.584297E-04
Forces acting on atoms (au):
O -0.142419E-02 -0.770575E-03 -0.160368E-01
O -0.240457E-02 -0.216418E-02 0.161788E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 10.57 0.0006
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
290 0.00005 0.0 10.6 -31.75472 -31.75472 -31.75462 -31.75458 0.0000 0.0000 0.0000 0.0000
291 0.00004 0.0 8.3 -31.75469 -31.75469 -31.75462 -31.75458 0.0000 0.0000 0.0000 0.0000
292 0.00003 0.0 6.3 -31.75467 -31.75467 -31.75461 -31.75458 0.0000 0.0000 0.0000 0.0000
293 0.00003 0.0 4.5 -31.75465 -31.75465 -31.75460 -31.75458 0.0000 0.0000 0.0000 0.0000
294 0.00002 0.0 3.1 -31.75463 -31.75463 -31.75460 -31.75457 0.0000 0.0000 0.0000 0.0000
295 0.00002 0.0 2.0 -31.75461 -31.75461 -31.75459 -31.75457 0.0000 0.0000 0.0000 0.0000
296 0.00001 0.0 1.1 -31.75460 -31.75460 -31.75459 -31.75457 0.0000 0.0000 0.0000 0.0000
297 0.00001 0.0 0.5 -31.75459 -31.75459 -31.75458 -31.75457 0.0000 0.0000 0.0000 0.0000
298 0.00001 0.0 0.2 -31.75458 -31.75458 -31.75458 -31.75457 0.0000 0.0000 0.0000 0.0000
299 0.00001 0.0 0.2 -31.75458 -31.75458 -31.75458 -31.75457 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 = -31.75459 Hartree a.u.
kinetic energy = 13.27889 Hartree a.u.
electrostatic energy = -28.31779 Hartree a.u.
esr = 0.32983 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.83843 Hartree a.u.
n-l pseudopotential energy = 6.93914 Hartree a.u.
exchange-correlation energy = -6.81640 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.81 -20.44 -13.37 -13.37 -13.33 -6.85 -6.85
Eigenvalues (eV), kp = 1 , spin = 2
-31.53 -18.57 -12.44 -11.39 -11.39
Allocated memory (kb) = 107356
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.): 0.030143
Total stress (GPa)
-26.60203265 3.59820364 -5.59290847
0.80591778 -27.38996193 -1.77276554
-1.84936116 -1.60634762 -17.13956602
ATOMIC_POSITIONS
O 0.317668E+01 0.220680E+01 0.506830E+01
O 0.314346E+01 0.216721E+01 0.737346E+01
ATOMIC_VELOCITIES
O 0.762256E-06 0.724427E-05 -0.111176E-04
O -0.762256E-06 -0.724427E-05 0.111176E-04
Forces acting on atoms (au):
O 0.108775E-02 0.179038E-02 -0.188389E-01
O 0.349276E-03 0.546752E-03 0.195222E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.54 0.0007
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
300 0.00001 0.0 0.5 -31.75459 -31.75459 -31.75458 -31.75457 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch_local/acv0/espresso-serial/tmp//o2_53.save
restart file written in 0.155 sec.
301 0.00001 0.0 1.3 -31.75460 -31.75460 -31.75459 -31.75457 0.0000 0.0000 0.0000 0.0000
302 0.00001 0.0 2.4 -31.75461 -31.75461 -31.75459 -31.75458 0.0000 0.0000 0.0000 0.0000
303 0.00002 0.0 3.8 -31.75463 -31.75463 -31.75459 -31.75458 0.0000 0.0000 0.0000 0.0000
304 0.00002 0.0 5.5 -31.75465 -31.75465 -31.75460 -31.75458 0.0000 0.0000 0.0000 0.0000
305 0.00003 0.0 7.3 -31.75468 -31.75468 -31.75461 -31.75458 0.0000 0.0000 0.0000 0.0000
306 0.00004 0.0 9.1 -31.75470 -31.75470 -31.75462 -31.75458 0.0000 0.0000 0.0000 0.0000
307 0.00005 0.0 11.0 -31.75473 -31.75473 -31.75463 -31.75458 0.0000 0.0000 0.0000 0.0000
308 0.00006 0.0 12.9 -31.75476 -31.75476 -31.75464 -31.75458 0.0000 0.0000 0.0000 0.0000
309 0.00007 0.0 14.9 -31.75479 -31.75479 -31.75465 -31.75458 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 = -31.75482 Hartree a.u.
kinetic energy = 13.26771 Hartree a.u.
electrostatic energy = -28.32882 Hartree a.u.
esr = 0.31878 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.81561 Hartree a.u.
n-l pseudopotential energy = 6.93296 Hartree a.u.
exchange-correlation energy = -6.81107 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.69 -20.49 -13.32 -13.32 -13.32 -6.90 -6.90
Eigenvalues (eV), kp = 1 , spin = 2
-31.40 -18.62 -12.43 -11.34 -11.34
Allocated memory (kb) = 107356
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.): 0.030143
Total stress (GPa)
-26.64027267 3.60727566 -5.55527776
0.81916540 -27.43196136 -1.75758091
-1.82588669 -1.58551325 -17.63098373
ATOMIC_POSITIONS
O 0.317684E+01 0.220780E+01 0.506279E+01
O 0.314330E+01 0.216621E+01 0.737897E+01
ATOMIC_VELOCITIES
O 0.166594E-05 0.916857E-05 -0.738154E-04
O -0.166594E-05 -0.916857E-05 0.738154E-04
Forces acting on atoms (au):
O 0.454935E-04 0.771559E-03 -0.118553E-01
O -0.333585E-03 -0.148773E-03 0.113612E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 16.99 0.0007
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
310 0.00008 0.0 17.0 -31.75482 -31.75482 -31.75466 -31.75458 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch_local/acv0/espresso-serial/tmp//o2_53.save
restart file written in 0.157 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.29586 0.00006 (AU)
ekin : 13.56764 13.24890 (AU)
epot : -51.33062 -51.93067 (AU)
total energy : -30.88934 -31.75478 (AU)
temperature : 4.67923 14.14387 (K )
enthalpy : -30.88934 -31.75478 (AU)
econs : -30.88930 -31.75464 (AU)
pressure : -17.31203 -24.13989 (Gpa)
volume : 1728.00000 1728.00000 (AU)
initialize : 9.54s CPU
total_time : 169.05s CPU ( 100 calls, 1.691 s avg)
formf : 0.52s CPU
rhoofr : 48.95s CPU ( 100 calls, 0.489 s avg)
vofrho : 99.33s CPU ( 100 calls, 0.993 s avg)
dforce : 7.26s CPU ( 600 calls, 0.012 s avg)
calphi : 0.11s CPU ( 100 calls, 0.001 s avg)
ortho : 0.56s CPU ( 100 calls, 0.006 s avg)
ortho_iter : 0.01s CPU ( 200 calls, 0.000 s avg)
rsg : 0.02s CPU ( 200 calls, 0.000 s avg)
rhoset : 0.05s CPU ( 200 calls, 0.000 s avg)
updatc : 0.04s CPU ( 200 calls, 0.000 s avg)
newd : 9.70s CPU ( 100 calls, 0.097 s avg)
calbec : 0.00s CPU ( 101 calls, 0.000 s avg)
prefor : 0.08s CPU ( 201 calls, 0.000 s avg)
strucf : 0.08s CPU ( 101 calls, 0.001 s avg)
nlfl : 0.00s CPU ( 100 calls, 0.000 s avg)
nlfq : 0.59s CPU ( 100 calls, 0.006 s avg)
rhov : 3.51s CPU ( 100 calls, 0.035 s avg)
nlsm1 : 0.41s CPU ( 301 calls, 0.001 s avg)
nlsm2 : 0.59s CPU ( 100 calls, 0.006 s avg)
fft : 44.53s CPU ( 2300 calls, 0.019 s avg)
ffts : 1.80s CPU ( 200 calls, 0.009 s avg)
fftw : 8.59s CPU ( 1800 calls, 0.005 s avg)
fftb : 3.92s CPU ( 6200 calls, 0.001 s avg)
CP : 2m58.74s CPU time, 3m 4.45s wall time
This run was terminated on: 18:24:11 6Sep2009
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink