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. =------------------------------------------------------------------------------=