Program CP v.5.0.2 (svn rev. 9392) starts on 6Jan2013 at 19: 1:15 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/quote.php Serial version Waiting for input... Reading input from standard input Job Title: cd_211 Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : ./Ge.pbe-dn-rrkjus_psl.0.2.2.UPF file type is UPF v.2 file Ge.pbe-dn-rrkjus_psl.0.2.2.UPF: wavefunction(s) 3D renormalized Main Simulation Parameters (from input) --------------------------------------- Restart Mode = -1 from_scratch Number of MD Steps = 50 Print out every 10 MD Steps Reads from unit = 51 Writes to unit = 51 MD Simulation time step = 3.00 Electronic fictitious mass (emass) = 300.00 emass cut-off = 2.50 Simulation Cell Parameters (from input) external pressure = 0.00 [KBar] wmass (calculated) = 160996.87 [AU] ibrav = 14 alat = 21.38200000 a1 = 21.38200000 0.00000000 0.00000000 a2 = 0.00000000 10.69100000 0.00000000 a3 = 0.00000000 0.00000000 10.69100000 b1 = 0.04676831 0.00000000 0.00000000 b2 = 0.00000000 0.09353662 0.00000000 b3 = 0.00000000 0.00000000 0.09353662 omega = 2443.90873874 Energy Cut-offs --------------- Ecutwfc = 40.0 Ry, Ecutrho = 400.0 Ry, Ecuts = 160.0 Ry Gcutwfc = 21.5 , Gcutrho = 68.1 Gcuts = 43.0 NOTA BENE: refg, mmx = 0.050000 9600 Orthog. with Gram-Schmidt Electron dynamics with steepest descent Electron dynamics : the temperature is not controlled initial random displacement of el. coordinates with amplitude= 0.020000 Electronic states ----------------- Number of Electron = 224, of States = 112 Occupation numbers : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 Exchange and correlations functionals ------------------------------------- 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 = PBE ( 1 4 3 4 0) EXX-fraction = 0.00 Ions Simulation Parameters -------------------------- Ions are not allowed to move Ionic position (from input) sorted by specie, and converted to real a.u. coordinates Species 1 atoms = 16 mass = 132414.62 (a.u.), 72.64 (amu) rcmax = 0.50 (a.u.) 0.000000 0.000000 0.000000 0.000000 5.345500 5.345500 5.345500 0.000000 5.345500 5.345500 5.345500 0.000000 8.018250 2.672750 8.018250 2.672750 2.672750 2.672750 2.672750 8.018250 8.018250 8.018250 8.018250 2.672750 10.691000 0.000000 0.000000 10.691000 5.345500 5.345500 16.036500 0.000000 5.345500 16.036500 5.345500 0.000000 18.709250 2.672750 8.018250 13.363750 2.672750 2.672750 13.363750 8.018250 8.018250 18.709250 8.018250 2.672750 Ionic position read from input file Cell Dynamics Parameters (from STDIN) ------------------------------------- internal stress tensor calculated Starting cell generated from CELLDM Constant VOLUME Molecular dynamics cell parameters are not allowed to move Verbosity: iverbosity = 0 Simulation dimensions initialization ------------------------------------ unit vectors of full simulation cell in real space: in reciprocal space (units 2pi/alat): 1 21.3820 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 10.6910 0.0000 0.0000 2.0000 0.0000 3 0.0000 0.0000 10.6910 0.0000 0.0000 2.0000 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 7277 2905 723 330121 83527 10415 Tot 3639 1453 362 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 144 72 72 144 72 72 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 144 72 72 Local number of cell to store the grid ( nrxx ) = 746496 Number of x-y planes for each processors: nr3l = 72 Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 90 45 45 90 45 45 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 90 45 45 Local number of cell to store the grid ( nrxx ) = 182250 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. 15 15 15 15 15 15 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 15 15 15 Local number of cell to store the grid ( nrxx ) = 3375 unit vectors of box grid cell in real space: in reciprocal space: 2.2273 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 2.2273 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 2.2273 0.0000 0.0000 1.0000 Reciprocal Space Mesh --------------------- Large Mesh Global(ngm_g) MinLocal MaxLocal Average 165061 165061 165061 165061.00 Smooth Mesh Global(ngms_g) MinLocal MaxLocal Average 41764 41764 41764 41764.00 Wave function Mesh Global(ngw_g) MinLocal MaxLocal Average 5208 5208 5208 5208.00 Small box Mesh ngb = 752 not distributed to processors System geometry initialization ------------------------------ unit vectors of box grid cell in real space: in reciprocal space: 2.2273 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 2.2273 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 2.2273 0.0000 0.0000 1.0000 Pseudopotentials initialization ------------------------------- nlinit nh(is), ngb, is, kkbeta, lmaxq = 18 752 1 911 5 qqq -0.2284 -0.2187 0.0000 0.0000 0.0000 0.0000 -0.2187 -0.2097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0445 -0.0870 0.0000 0.0000 0.0000 0.0000 -0.0870 -0.2135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8097 0.4389 0.0000 0.0000 0.0000 0.0000 0.4389 0.2171 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 9 indv= 5 ang. mom= 2 10 indv= 5 ang. mom= 2 11 indv= 5 ang. mom= 2 12 indv= 5 ang. mom= 2 13 indv= 5 ang. mom= 2 14 indv= 6 ang. mom= 2 15 indv= 6 ang. mom= 2 16 indv= 6 ang. mom= 2 17 indv= 6 ang. mom= 2 18 indv= 6 ang. mom= 2 dion 0.1662 0.1485 0.0000 0.0000 0.0000 0.0000 0.1485 0.2822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0397 -0.0241 0.0000 0.0000 0.0000 0.0000 -0.0241 -0.2407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6719 0.8333 0.0000 0.0000 0.0000 0.0000 0.8333 0.6411 Short Legend and Physical Units in the Output --------------------------------------------- NFI [int] - step index EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics TEMPH [K] - Temperature of the fictitious cell dynamics TEMP [K] - Ionic temperature ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian) ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V ) ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian Wave Initialization: random initial wave-functions Occupation number from init nbnd = 112 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 formf: eself= 2502.16598 formf: vps(g=0)= 0.0083666 rhops(g=0)= -0.0057285 formf: sum_g vps(g)= 5.7270462 sum_g rhops(g)= -10.0580366 Delta V(G=0): 0.071987Ry, 1.958861eV from rhoofr: total integrated electronic density in g-space = 224.000000 in r-space = 224.000000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1 ******** 0.0 0.0 -1005.40509 -1005.40509 -1005.40509 -404.91570 0.0000 0.0000 0.0000 0.0000 2 ******** 0.0 0.0 -1309.71256 -1309.71256 -1309.71256 -808.01321 0.0000 0.0000 0.0000 0.0000 3 ******** 0.0 0.0 -1411.15330 -1411.15330 -1411.15330 -1198.86889 0.0000 0.0000 0.0000 0.0000 4 90.05485 0.0 0.0 -1447.85464 -1447.85464 -1447.85464 -1357.79979 0.0000 0.0000 0.0000 0.0000 5 50.53637 0.0 0.0 -1467.50124 -1467.50124 -1467.50124 -1416.96487 0.0000 0.0000 0.0000 0.0000 6 32.95752 0.0 0.0 -1481.90937 -1481.90937 -1481.90937 -1448.95185 0.0000 0.0000 0.0000 0.0000 7 22.88216 0.0 0.0 -1494.97541 -1494.97541 -1494.97541 -1472.09326 0.0000 0.0000 0.0000 0.0000 8 19.09724 0.0 0.0 -1509.72163 -1509.72163 -1509.72163 -1490.62439 0.0000 0.0000 0.0000 0.0000 9 21.94890 0.0 0.0 -1529.31821 -1529.31821 -1529.31821 -1507.36931 0.0000 0.0000 0.0000 0.0000 NOTE: eigenvalues are not computed without ortho 10 24.10118 0.0 0.0 -1550.99563 -1550.99563 -1550.99563 -1526.89445 0.0000 0.0000 0.0000 0.0000 11 19.42047 0.0 0.0 -1567.94471 -1567.94471 -1567.94471 -1548.52424 0.0000 0.0000 0.0000 0.0000 12 12.85996 0.0 0.0 -1579.98567 -1579.98567 -1579.98567 -1567.12571 0.0000 0.0000 0.0000 0.0000 13 8.72405 0.0 0.0 -1589.24450 -1589.24450 -1589.24450 -1580.52044 0.0000 0.0000 0.0000 0.0000 14 6.55440 0.0 0.0 -1596.97160 -1596.97160 -1596.97160 -1590.41720 0.0000 0.0000 0.0000 0.0000 15 5.38760 0.0 0.0 -1603.74928 -1603.74928 -1603.74928 -1598.36168 0.0000 0.0000 0.0000 0.0000 16 4.68949 0.0 0.0 -1609.84692 -1609.84692 -1609.84692 -1605.15743 0.0000 0.0000 0.0000 0.0000 17 4.21444 0.0 0.0 -1615.39650 -1615.39650 -1615.39650 -1611.18205 0.0000 0.0000 0.0000 0.0000 18 3.85316 0.0 0.0 -1620.47033 -1620.47033 -1620.47033 -1616.61718 0.0000 0.0000 0.0000 0.0000 19 3.55610 0.0 0.0 -1625.11516 -1625.11516 -1625.11516 -1621.55906 0.0000 0.0000 0.0000 0.0000 NOTE: eigenvalues are not computed without ortho 20 3.29987 0.0 0.0 -1629.36703 -1629.36703 -1629.36703 -1626.06716 0.0000 0.0000 0.0000 0.0000 21 3.07267 0.0 0.0 -1633.25759 -1633.25759 -1633.25759 -1630.18492 0.0000 0.0000 0.0000 0.0000 22 2.86802 0.0 0.0 -1636.81645 -1636.81645 -1636.81645 -1633.94843 0.0000 0.0000 0.0000 0.0000 23 2.68195 0.0 0.0 -1640.07188 -1640.07188 -1640.07188 -1637.38993 0.0000 0.0000 0.0000 0.0000 24 2.51178 0.0 0.0 -1643.05080 -1643.05080 -1643.05080 -1640.53902 0.0000 0.0000 0.0000 0.0000 25 2.35553 0.0 0.0 -1645.77853 -1645.77853 -1645.77853 -1643.42300 0.0000 0.0000 0.0000 0.0000 26 2.21165 0.0 0.0 -1648.27864 -1648.27864 -1648.27864 -1646.06700 0.0000 0.0000 0.0000 0.0000 27 2.07888 0.0 0.0 -1650.57282 -1650.57282 -1650.57282 -1648.49394 0.0000 0.0000 0.0000 0.0000 28 1.95619 0.0 0.0 -1652.68081 -1652.68081 -1652.68081 -1650.72462 0.0000 0.0000 0.0000 0.0000 29 1.84266 0.0 0.0 -1654.62047 -1654.62047 -1654.62047 -1652.77781 0.0000 0.0000 0.0000 0.0000 NOTE: eigenvalues are not computed without ortho 30 1.73751 0.0 0.0 -1656.40788 -1656.40788 -1656.40788 -1654.67037 0.0000 0.0000 0.0000 0.0000 31 1.64004 0.0 0.0 -1658.05745 -1658.05745 -1658.05745 -1656.41741 0.0000 0.0000 0.0000 0.0000 32 1.54963 0.0 0.0 -1659.58209 -1659.58209 -1659.58209 -1658.03247 0.0000 0.0000 0.0000 0.0000 33 1.46570 0.0 0.0 -1660.99333 -1660.99333 -1660.99333 -1659.52764 0.0000 0.0000 0.0000 0.0000 34 1.38773 0.0 0.0 -1662.30148 -1662.30148 -1662.30148 -1660.91375 0.0000 0.0000 0.0000 0.0000 35 1.31524 0.0 0.0 -1663.51575 -1663.51575 -1663.51575 -1662.20051 0.0000 0.0000 0.0000 0.0000 36 1.24779 0.0 0.0 -1664.64437 -1664.64437 -1664.64437 -1663.39658 0.0000 0.0000 0.0000 0.0000 37 1.18498 0.0 0.0 -1665.69475 -1665.69475 -1665.69475 -1664.50977 0.0000 0.0000 0.0000 0.0000 38 1.12643 0.0 0.0 -1666.67350 -1666.67350 -1666.67350 -1665.54706 0.0000 0.0000 0.0000 0.0000 39 1.07181 0.0 0.0 -1667.58657 -1667.58657 -1667.58657 -1666.51476 0.0000 0.0000 0.0000 0.0000 NOTE: eigenvalues are not computed without ortho 40 1.02079 0.0 0.0 -1668.43933 -1668.43933 -1668.43933 -1667.41854 0.0000 0.0000 0.0000 0.0000 41 0.97310 0.0 0.0 -1669.23660 -1669.23660 -1669.23660 -1668.26350 0.0000 0.0000 0.0000 0.0000 42 0.92848 0.0 0.0 -1669.98275 -1669.98275 -1669.98275 -1669.05427 0.0000 0.0000 0.0000 0.0000 43 0.88668 0.0 0.0 -1670.68173 -1670.68173 -1670.68173 -1669.79506 0.0000 0.0000 0.0000 0.0000 44 0.84749 0.0 0.0 -1671.33713 -1671.33713 -1671.33713 -1670.48964 0.0000 0.0000 0.0000 0.0000 45 0.81072 0.0 0.0 -1671.95220 -1671.95220 -1671.95220 -1671.14148 0.0000 0.0000 0.0000 0.0000 46 0.77619 0.0 0.0 -1672.52991 -1672.52991 -1672.52991 -1671.75372 0.0000 0.0000 0.0000 0.0000 47 0.74373 0.0 0.0 -1673.07296 -1673.07296 -1673.07296 -1672.32923 0.0000 0.0000 0.0000 0.0000 48 0.71321 0.0 0.0 -1673.58382 -1673.58382 -1673.58382 -1672.87062 0.0000 0.0000 0.0000 0.0000 49 0.68447 0.0 0.0 -1674.06476 -1674.06476 -1674.06476 -1673.38029 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 50 NOTE: eigenvalues are not computed without ortho total energy = -1674.51786 Hartree a.u. kinetic energy = 122.39055 Hartree a.u. electrostatic energy = -2245.72056 Hartree a.u. esr = 0.00000 Hartree a.u. eself = 2502.16598 Hartree a.u. pseudopotential energy = 768.38839 Hartree a.u. n-l pseudopotential energy = 148.46411 Hartree a.u. exchange-correlation energy = -468.04035 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Allocated memory (kb) = 264076 CELL_PARAMETERS 21.38200000 0.00000000 0.00000000 0.00000000 10.69100000 0.00000000 0.00000000 0.00000000 10.69100000 System Density [g/cm^3] : 5.3292 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) -253.69116583 1.28678878 -4.15741501 1.28678878 -271.73533282 2.55943105 -4.15738997 2.55941789 -262.44718703 ATOMIC_POSITIONS Ge 0.000000E+00 0.000000E+00 0.000000E+00 Ge 0.000000E+00 0.534550E+01 0.534550E+01 Ge 0.534550E+01 0.000000E+00 0.534550E+01 Ge 0.534550E+01 0.534550E+01 0.000000E+00 Ge 0.801825E+01 0.267275E+01 0.801825E+01 Ge 0.267275E+01 0.267275E+01 0.267275E+01 Ge 0.267275E+01 0.801825E+01 0.801825E+01 Ge 0.801825E+01 0.801825E+01 0.267275E+01 Ge 0.106910E+02 0.000000E+00 0.000000E+00 Ge 0.106910E+02 0.534550E+01 0.534550E+01 Ge 0.160365E+02 0.000000E+00 0.534550E+01 Ge 0.160365E+02 0.534550E+01 0.000000E+00 Ge 0.187093E+02 0.267275E+01 0.801825E+01 Ge 0.133638E+02 0.267275E+01 0.267275E+01 Ge 0.133638E+02 0.801825E+01 0.801825E+01 Ge 0.187093E+02 0.801825E+01 0.267275E+01 ATOMIC_VELOCITIES Ge 0.000000E+00 0.000000E+00 0.000000E+00 Ge 0.000000E+00 0.000000E+00 0.000000E+00 Ge 0.000000E+00 0.000000E+00 0.000000E+00 Ge 0.000000E+00 0.000000E+00 0.000000E+00 Ge 0.000000E+00 0.000000E+00 0.000000E+00 Ge 0.000000E+00 0.000000E+00 0.000000E+00 Ge 0.000000E+00 0.000000E+00 0.000000E+00 Ge 0.000000E+00 0.000000E+00 0.000000E+00 Ge 0.000000E+00 0.000000E+00 0.000000E+00 Ge 0.000000E+00 0.000000E+00 0.000000E+00 Ge 0.000000E+00 0.000000E+00 0.000000E+00 Ge 0.000000E+00 0.000000E+00 0.000000E+00 Ge 0.000000E+00 0.000000E+00 0.000000E+00 Ge 0.000000E+00 0.000000E+00 0.000000E+00 Ge 0.000000E+00 0.000000E+00 0.000000E+00 Ge 0.000000E+00 0.000000E+00 0.000000E+00 Forces acting on atoms (au): Ge -0.361953E-01 -0.486150E-01 0.759687E-02 Ge 0.361949E-01 0.647915E-02 0.463561E-01 Ge -0.131435E-01 -0.223352E-02 0.476447E-01 Ge -0.368286E-01 0.420400E-01 -0.250232E-02 Ge -0.145883E-01 0.427657E-01 -0.137608E-02 Ge 0.123045E-01 -0.353799E-02 0.645058E-01 Ge 0.461107E-01 -0.926920E-01 0.660179E-02 Ge -0.255969E-01 -0.176363E-01 -0.205885E-01 Ge 0.159138E-01 -0.484978E-01 -0.557794E-01 Ge -0.160833E-01 0.171845E-01 0.529213E-01 Ge 0.344648E-03 -0.652994E-02 0.261860E-01 Ge 0.351259E-01 0.422490E-01 0.157449E-01 Ge -0.304517E-01 0.156937E-01 0.381930E-01 Ge 0.134284E+00 -0.373209E-01 0.156130E-01 Ge 0.231187E-01 0.160317E-01 0.441062E-01 Ge -0.579197E-01 -0.222249E-01 -0.244203E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.0000 50 0.65740 0.0 0.0 -1674.51786 -1674.51786 -1674.51786 -1673.86045 0.0000 0.0000 0.0000 0.0000 writing restart file: ./tmp//bct_Ge_51.save restart file written in 0.249 sec. Averaged Physical Quantities accomulated this run ekinc : 33.85919 33.85919 (AU) ekin : 156.46011 156.46011 (AU) epot : -1916.81066 -1916.81066 (AU) total energy : -1601.33246 -1601.33246 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : -1601.33246 -1601.33246 (AU) econs : -1601.33246 -1601.33246 (AU) pressure : -116.27128 -116.27128 (Gpa) volume : 2443.90874 2443.90874 (AU) initialize : 29.17s CPU 29.33s WALL ( 1 calls) main_loop : 273.84s CPU 274.09s WALL ( 50 calls) Called by main_loop: move_electro : 186.84s CPU 187.06s WALL ( 50 calls) gram : 40.47s CPU 40.50s WALL ( 52 calls) strucf : 0.01s CPU 0.01s WALL ( 1 calls) calbec : 0.10s CPU 0.10s WALL ( 52 calls) Called by move_electrons: rhoofr : 51.91s CPU 52.02s WALL ( 51 calls) vofrho : 57.13s CPU 57.19s WALL ( 51 calls) dforce : 51.36s CPU 51.36s WALL ( 2856 calls) calphi : 3.80s CPU 3.81s WALL ( 51 calls) newd : 8.48s CPU 8.51s WALL ( 51 calls) nlfl : 0.25s CPU 0.25s WALL ( 51 calls) Small boxes: rhov : 3.09s CPU 3.10s WALL ( 51 calls) fftb : 4.15s CPU 4.16s WALL ( 76704 calls) set_cc : 0.42s CPU 0.42s WALL ( 51 calls) forcecc : 0.14s CPU 0.14s WALL ( 51 calls) Low-level routines: prefor : 0.70s CPU 0.71s WALL ( 51 calls) nlfq : 16.17s CPU 16.18s WALL ( 51 calls) nlsm1 : 0.10s CPU 0.10s WALL ( 52 calls) nlsm2 : 15.91s CPU 15.93s WALL ( 51 calls) fft : 44.69s CPU 44.68s WALL ( 1020 calls) ffts : 0.65s CPU 0.64s WALL ( 102 calls) fftw : 31.29s CPU 31.33s WALL ( 8568 calls) betagx : 14.17s CPU 14.18s WALL ( 1 calls) qradx : 6.52s CPU 6.52s WALL ( 1 calls) gram : 40.47s CPU 40.50s WALL ( 52 calls) nlinit : 21.87s CPU 21.89s WALL ( 1 calls) init_dim : 0.05s CPU 0.07s WALL ( 1 calls) newnlinit : 0.10s CPU 0.11s WALL ( 1 calls) from_scratch : 7.25s CPU 7.35s WALL ( 1 calls) CP : 5m 3.45s CPU 5m 3.94s WALL This run was terminated on: 19: 6:19 6Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=