Program CP v.4.2 starts on 30Aug2010 at 11:51:37 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 = 50 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 verlet algorithm for electron dynamics with friction frice = 0.1000 , grease = 1.0000 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 not allowed to move Initial random displacement of ionic coordinates specie amplitude 1 0.600000 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 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. Randomization of SCALED ionic coordinates Species 1 atoms = 2 Old Positions New Positions 0.271668 0.190575 0.429347 0.264694 0.180843 0.450990 0.271717 0.190632 0.624172 0.283176 0.193204 0.621864 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 161 0.10001 0.0 0.0 -30.89246 -30.89246 -30.89246 -30.79245 0.0000 0.0000 0.0000 0.0000 162 0.25300 0.0 0.0 -31.26485 -31.26485 -31.26485 -31.01185 0.0000 0.0000 0.0000 0.0000 163 0.33885 0.0 0.0 -31.52005 -31.52005 -31.52005 -31.18120 0.0000 0.0000 0.0000 0.0000 164 0.33584 0.0 0.0 -31.65619 -31.65619 -31.65619 -31.32035 0.0000 0.0000 0.0000 0.0000 165 0.23623 0.0 0.0 -31.66278 -31.66278 -31.66278 -31.42655 0.0000 0.0000 0.0000 0.0000 166 0.12366 0.0 0.0 -31.61222 -31.61222 -31.61222 -31.48856 0.0000 0.0000 0.0000 0.0000 167 0.05709 0.0 0.0 -31.57689 -31.57689 -31.57689 -31.51980 0.0000 0.0000 0.0000 0.0000 168 0.04400 0.0 0.0 -31.58483 -31.58483 -31.58483 -31.54084 0.0000 0.0000 0.0000 0.0000 169 0.05794 0.0 0.0 -31.62262 -31.62262 -31.62262 -31.56468 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 170 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 = -31.66206 Hartree a.u. kinetic energy = 13.62617 Hartree a.u. electrostatic energy = -27.97958 Hartree a.u. esr = 0.67311 Hartree a.u. eself = 28.72384 Hartree a.u. pseudopotential energy = -17.36371 Hartree a.u. n-l pseudopotential energy = 6.98328 Hartree a.u. exchange-correlation energy = -6.92822 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -35.26 -19.77 -14.64 -14.60 -14.00 -5.76 -5.73 Eigenvalues (eV), kp = 1 , spin = 2 -34.07 -18.01 -13.08 -12.61 -12.59 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) -3.40753452 0.43218602 -1.14918219 0.43218602 -3.75374890 -1.22003291 -1.14918453 -1.22003452 11.40234512 ATOMIC_POSITIONS O 0.317633E+01 0.217012E+01 0.541188E+01 O 0.339811E+01 0.231845E+01 0.746237E+01 ATOMIC_VELOCITIES O 0.336807E-06 0.174517E-06 -0.360748E-05 O 0.291648E-06 0.126050E-06 0.372446E-05 Forces acting on atoms (au): O -0.256272E+00 -0.348330E+00 0.392006E+00 O 0.415090E+00 0.935805E-01 0.136282E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.0354 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 170 0.06927 0.0 0.0 -31.66206 -31.66206 -31.66206 -31.59279 0.0000 0.0000 0.0000 0.0000 171 0.06472 0.0 0.0 -31.68472 -31.68472 -31.68472 -31.62000 0.0000 0.0000 0.0000 0.0000 172 0.04838 0.0 0.0 -31.68985 -31.68985 -31.68985 -31.64147 0.0000 0.0000 0.0000 0.0000 173 0.03101 0.0 0.0 -31.68708 -31.68708 -31.68708 -31.65607 0.0000 0.0000 0.0000 0.0000 174 0.01989 0.0 0.0 -31.68555 -31.68555 -31.68555 -31.66566 0.0000 0.0000 0.0000 0.0000 175 0.01569 0.0 0.0 -31.68854 -31.68854 -31.68854 -31.67285 0.0000 0.0000 0.0000 0.0000 176 0.01521 0.0 0.0 -31.69457 -31.69457 -31.69457 -31.67936 0.0000 0.0000 0.0000 0.0000 177 0.01508 0.0 0.0 -31.70077 -31.70077 -31.70077 -31.68569 0.0000 0.0000 0.0000 0.0000 178 0.01368 0.0 0.0 -31.70520 -31.70520 -31.70520 -31.69152 0.0000 0.0000 0.0000 0.0000 179 0.01109 0.0 0.0 -31.70749 -31.70749 -31.70749 -31.69640 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 180 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 = -31.70830 Hartree a.u. kinetic energy = 13.60114 Hartree a.u. electrostatic energy = -27.97700 Hartree a.u. esr = 0.67311 Hartree a.u. eself = 28.72384 Hartree a.u. pseudopotential energy = -17.53869 Hartree a.u. n-l pseudopotential energy = 7.16076 Hartree a.u. exchange-correlation energy = -6.95451 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -35.62 -19.26 -14.54 -14.53 -13.55 -5.60 -5.60 Eigenvalues (eV), kp = 1 , spin = 2 -34.42 -17.43 -12.59 -12.57 -12.55 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) 0.15588943 0.12518850 -0.15806225 0.12518850 0.07095398 -0.19964963 -0.15806270 -0.19964993 13.81829891 ATOMIC_POSITIONS O 0.317633E+01 0.217012E+01 0.541188E+01 O 0.339811E+01 0.231845E+01 0.746237E+01 ATOMIC_VELOCITIES O 0.336807E-06 0.174517E-06 -0.360748E-05 O 0.291648E-06 0.126050E-06 0.372446E-05 Forces acting on atoms (au): O -0.372130E-01 -0.778260E-01 -0.237970E+00 O 0.738483E-01 0.274194E-03 0.273320E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.0354 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 180 0.00818 0.0 0.0 -31.70830 -31.70830 -31.70830 -31.70013 0.0000 0.0000 0.0000 0.0000 181 0.00581 0.0 0.0 -31.70862 -31.70862 -31.70862 -31.70281 0.0000 0.0000 0.0000 0.0000 182 0.00436 0.0 0.0 -31.70916 -31.70916 -31.70916 -31.70480 0.0000 0.0000 0.0000 0.0000 183 0.00371 0.0 0.0 -31.71014 -31.71014 -31.71014 -31.70642 0.0000 0.0000 0.0000 0.0000 184 0.00343 0.0 0.0 -31.71133 -31.71133 -31.71133 -31.70790 0.0000 0.0000 0.0000 0.0000 185 0.00314 0.0 0.0 -31.71238 -31.71238 -31.71238 -31.70925 0.0000 0.0000 0.0000 0.0000 186 0.00266 0.0 0.0 -31.71306 -31.71306 -31.71306 -31.71041 0.0000 0.0000 0.0000 0.0000 187 0.00206 0.0 0.0 -31.71338 -31.71338 -31.71338 -31.71133 0.0000 0.0000 0.0000 0.0000 188 0.00151 0.0 0.0 -31.71353 -31.71353 -31.71353 -31.71201 0.0000 0.0000 0.0000 0.0000 189 0.00114 0.0 0.0 -31.71367 -31.71367 -31.71367 -31.71253 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 190 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 = -31.71388 Hartree a.u. kinetic energy = 13.57503 Hartree a.u. electrostatic energy = -27.96976 Hartree a.u. esr = 0.67311 Hartree a.u. eself = 28.72384 Hartree a.u. pseudopotential energy = -17.53299 Hartree a.u. n-l pseudopotential energy = 7.16648 Hartree a.u. exchange-correlation energy = -6.95264 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -35.90 -19.27 -14.68 -14.68 -13.53 -5.67 -5.67 Eigenvalues (eV), kp = 1 , spin = 2 -34.71 -17.43 -12.72 -12.71 -12.53 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) 0.76637989 0.06354459 1.85821522 0.06354459 0.71444367 1.29659584 1.85821403 1.29659503 12.21401255 ATOMIC_POSITIONS O 0.317633E+01 0.217012E+01 0.541188E+01 O 0.339811E+01 0.231845E+01 0.746237E+01 ATOMIC_VELOCITIES O 0.336807E-06 0.174517E-06 -0.360748E-05 O 0.291648E-06 0.126050E-06 0.372446E-05 Forces acting on atoms (au): O -0.275561E-01 -0.597198E-02 -0.408147E+00 O 0.151631E-01 0.228002E-01 0.370232E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.0354 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 190 0.00093 0.0 0.0 -31.71388 -31.71388 -31.71388 -31.71295 0.0000 0.0000 0.0000 0.0000 191 0.00081 0.0 0.0 -31.71411 -31.71411 -31.71411 -31.71330 0.0000 0.0000 0.0000 0.0000 192 0.00071 0.0 0.0 -31.71432 -31.71432 -31.71432 -31.71361 0.0000 0.0000 0.0000 0.0000 193 0.00060 0.0 0.0 -31.71447 -31.71447 -31.71447 -31.71387 0.0000 0.0000 0.0000 0.0000 194 0.00050 0.0 0.0 -31.71458 -31.71458 -31.71458 -31.71409 0.0000 0.0000 0.0000 0.0000 195 0.00040 0.0 0.0 -31.71467 -31.71467 -31.71467 -31.71427 0.0000 0.0000 0.0000 0.0000 196 0.00033 0.0 0.0 -31.71474 -31.71474 -31.71474 -31.71441 0.0000 0.0000 0.0000 0.0000 197 0.00026 0.0 0.0 -31.71478 -31.71478 -31.71478 -31.71453 0.0000 0.0000 0.0000 0.0000 198 0.00019 0.0 0.0 -31.71481 -31.71481 -31.71481 -31.71462 0.0000 0.0000 0.0000 0.0000 199 0.00015 0.0 0.0 -31.71483 -31.71483 -31.71483 -31.71468 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 200 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 = -31.71486 Hartree a.u. kinetic energy = 13.56992 Hartree a.u. electrostatic energy = -27.97175 Hartree a.u. esr = 0.67311 Hartree a.u. eself = 28.72384 Hartree a.u. pseudopotential energy = -17.50538 Hartree a.u. n-l pseudopotential energy = 7.13958 Hartree a.u. exchange-correlation energy = -6.94723 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -35.88 -19.32 -14.70 -14.70 -13.60 -5.71 -5.71 Eigenvalues (eV), kp = 1 , spin = 2 -34.69 -17.48 -12.73 -12.73 -12.61 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) 0.18390478 0.09066726 1.30705192 0.09066726 0.10884868 0.87427388 1.30705098 0.87427326 12.18286560 ATOMIC_POSITIONS O 0.317633E+01 0.217012E+01 0.541188E+01 O 0.339811E+01 0.231845E+01 0.746237E+01 ATOMIC_VELOCITIES O 0.336807E-06 0.174517E-06 -0.360748E-05 O 0.291648E-06 0.126050E-06 0.372446E-05 Forces acting on atoms (au): O -0.376073E-01 -0.260726E-01 -0.347704E+00 O 0.385027E-01 0.243488E-01 0.352196E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.0354 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 200 0.00012 0.0 0.0 -31.71486 -31.71486 -31.71486 -31.71474 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. 201 0.00011 0.0 0.0 -31.71490 -31.71490 -31.71490 -31.71478 0.0000 0.0000 0.0000 0.0000 202 0.00011 0.0 0.0 -31.71493 -31.71493 -31.71493 -31.71483 0.0000 0.0000 0.0000 0.0000 203 0.00009 0.0 0.0 -31.71496 -31.71496 -31.71496 -31.71487 0.0000 0.0000 0.0000 0.0000 204 0.00007 0.0 0.0 -31.71497 -31.71497 -31.71497 -31.71490 0.0000 0.0000 0.0000 0.0000 205 0.00005 0.0 0.0 -31.71498 -31.71498 -31.71498 -31.71492 0.0000 0.0000 0.0000 0.0000 206 0.00004 0.0 0.0 -31.71498 -31.71498 -31.71498 -31.71494 0.0000 0.0000 0.0000 0.0000 207 0.00003 0.0 0.0 -31.71498 -31.71498 -31.71498 -31.71495 0.0000 0.0000 0.0000 0.0000 208 0.00003 0.0 0.0 -31.71499 -31.71499 -31.71499 -31.71496 0.0000 0.0000 0.0000 0.0000 209 0.00002 0.0 0.0 -31.71500 -31.71500 -31.71500 -31.71497 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 210 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 = -31.71501 Hartree a.u. kinetic energy = 13.56277 Hartree a.u. electrostatic energy = -27.97152 Hartree a.u. esr = 0.67311 Hartree a.u. eself = 28.72384 Hartree a.u. pseudopotential energy = -17.49206 Hartree a.u. n-l pseudopotential energy = 7.13026 Hartree a.u. exchange-correlation energy = -6.94446 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -35.91 -19.34 -14.73 -14.72 -13.62 -5.74 -5.74 Eigenvalues (eV), kp = 1 , spin = 2 -34.72 -17.51 -12.76 -12.76 -12.64 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) -0.07881850 0.10504306 1.31551050 0.10504306 -0.16192204 0.87440403 1.31550953 0.87440338 12.08144713 ATOMIC_POSITIONS O 0.317633E+01 0.217012E+01 0.541188E+01 O 0.339811E+01 0.231845E+01 0.746237E+01 ATOMIC_VELOCITIES O 0.336807E-06 0.174517E-06 -0.360748E-05 O 0.291648E-06 0.126050E-06 0.372446E-05 Forces acting on atoms (au): O -0.403449E-01 -0.263947E-01 -0.351123E+00 O 0.392407E-01 0.269129E-01 0.351825E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.0354 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 210 0.00002 0.0 0.0 -31.71501 -31.71501 -31.71501 -31.71498 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. Averaged Physical Quantities accomulated this run ekinc : 0.44039 0.03784 (AU) ekin : 13.78793 13.58306 (AU) epot : -51.14350 -52.36985 (AU) total energy : -30.46336 -31.66844 (AU) temperature : 0.17226 0.00000 (K ) enthalpy : -30.46336 -31.66844 (AU) econs : -30.46336 -31.66844 (AU) pressure : 8.98620 4.10493 (Gpa) volume : 1728.00000 1728.00000 (AU) initialize : 7.10s CPU 7.14s WALL ( 1 calls) total_time : 41.30s CPU 42.02s WALL ( 50 calls) formf : 0.27s CPU 0.27s WALL ( 1 calls) rhoofr : 10.97s CPU 11.01s WALL ( 50 calls) vofrho : 26.46s CPU 27.05s WALL ( 50 calls) dforce : 1.27s CPU 1.27s WALL ( 300 calls) calphi : 0.02s CPU 0.02s WALL ( 50 calls) ortho : 0.10s CPU 0.10s WALL ( 50 calls) ortho_iter : 0.00s CPU 0.00s WALL ( 100 calls) rsg : 0.00s CPU 0.00s WALL ( 100 calls) rhoset : 0.02s CPU 0.01s WALL ( 100 calls) updatc : 0.01s CPU 0.01s WALL ( 100 calls) newd : 1.91s CPU 1.92s WALL ( 50 calls) calbec : 0.00s CPU 0.00s WALL ( 51 calls) prefor : 0.01s CPU 0.01s WALL ( 51 calls) strucf : 0.00s CPU 0.00s WALL ( 1 calls) nlfl : 0.00s CPU 0.00s WALL ( 50 calls) nlfq : 0.10s CPU 0.09s WALL ( 50 calls) rhov : 0.76s CPU 0.76s WALL ( 50 calls) nlsm1 : 0.06s CPU 0.06s WALL ( 151 calls) nlsm2 : 0.10s CPU 0.09s WALL ( 50 calls) fft : 9.16s CPU 9.15s WALL ( 1150 calls) ffts : 0.33s CPU 0.33s WALL ( 100 calls) fftw : 1.64s CPU 1.63s WALL ( 900 calls) fftb : 1.33s CPU 1.32s WALL ( 3100 calls) CP : 48.49s CPU 49.27s WALL This run was terminated on: 11:52:26 30Aug2010 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=