Program CP v.5.1 starts on 18Sep2014 at 13:27:21 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 Parallel version (MPI & OpenMP), running on 512 processor cores Number of MPI processes: 256 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 256 wavefunctions fft division: fft and procs/group = 2 128 Dumping input parameters Waiting for input... Reading input from standard input Job Title: (H2O)32 Molecule: CP electron minimization with Wannier (PBE0) IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 Any further DFT definition will be discarded Please, verify this is what you really want Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : ./O_HSCV_PBE-1.0.UPF file type is UPF v.1 Reading pseudopotential for specie # 2 from file : ./H_HSCV_PBE-1.0.UPF file type is UPF v.1 Main Simulation Parameters (from input) --------------------------------------- Restart Mode = -1 from_scratch Number of MD Steps = 220 Print out every 100 MD Steps Reads from unit = 50 Writes to unit = 50 MD Simulation time step = 4.00 Electronic fictitious mass (emass) = 400.00 emass cut-off = 3.00 Simulation Cell Parameters (from input) external pressure = 0.00 [KBar] wmass (calculated) = 88654.67 [AU] ibrav = 1 alat = 18.66550000 a1 = 18.66550000 0.00000000 0.00000000 a2 = 0.00000000 18.66550000 0.00000000 a3 = 0.00000000 0.00000000 18.66550000 b1 = 0.05357478 0.00000000 0.00000000 b2 = 0.00000000 0.05357478 0.00000000 b3 = 0.00000000 0.00000000 0.05357478 omega = 6503.07681696 Energy Cut-offs --------------- Ecutwfc = 85.0 Ry, Ecutrho = 340.0 Ry, Ecuts = 340.0 Ry Gcutwfc = 27.4 , Gcutrho = 54.8 Gcuts = 54.8 NOTA BENE: refg, mmx = 0.050000 8160 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.10E-07, max = 300 verlet algorithm for electron dynamics with friction frice = 0.1000 , grease = 1.0000 Electron dynamics : the temperature is not controlled initial random displacement of el. coordinates with amplitude= 0.020000 Electronic states ----------------- Number of Electron = 256, of States = 128 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 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 ------------------------------------- Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 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 = 32 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.50 (a.u.) 16.115500 -21.906700 97.672200 11.535400 -10.947300 92.713400 22.991200 -32.624600 80.239500 7.112770 -28.170900 92.139600 9.498750 -20.522900 94.523300 16.614700 -17.437400 86.715700 -0.250940 -32.047100 93.581100 17.469200 -24.812800 91.772600 9.524150 -34.655800 88.823200 8.646670 -23.127000 80.473000 3.661560 -29.162100 95.102700 20.994300 -22.003300 94.398000 13.729200 -21.798100 86.691800 15.328800 -31.839300 89.628700 4.948030 -32.134500 86.140100 19.106100 -28.885300 88.403200 5.670910 -20.621000 91.015300 12.086300 -41.887700 91.442500 12.404700 -26.504100 97.555400 10.641400 -15.725800 76.697100 10.104400 -19.437800 83.896400 16.785300 -25.509200 85.375900 17.737300 -33.450200 82.239200 8.784620 -34.029400 81.163300 20.335500 -22.655000 102.239000 14.653500 -29.344700 101.390000 3.948620 -24.674200 98.203400 2.253850 -34.988000 89.772700 24.790200 -21.673500 86.279900 15.698800 -16.475400 96.577500 26.331200 -26.456600 86.658800 10.426000 -30.654900 84.468000 Species 2 atoms = 64 mass = 3645.78 (a.u.), 2.00 (amu) rcmax = 0.50 (a.u.) 16.323000 -22.057300 99.444200 17.805500 -22.052000 96.880900 11.264800 -12.795200 93.484300 12.783800 -11.097400 91.358800 22.615100 -31.097300 78.995100 21.289700 -33.353500 80.136300 8.874440 -28.650000 92.204500 6.738120 -27.809200 90.354400 11.025500 -21.181700 93.585400 10.053800 -18.739800 94.771200 17.089900 -16.687100 85.066300 18.243400 -17.453800 87.831500 0.771254 -33.440800 92.850400 -1.344430 -31.981600 92.151100 17.976600 -26.316900 90.895600 15.696700 -24.455100 91.412200 9.276290 -36.419400 88.523400 8.937950 -34.298700 90.486600 8.959260 -22.445900 78.616300 9.674190 -24.695100 80.326400 2.242770 -29.899100 94.126800 4.886080 -28.868000 93.774200 19.714200 -22.948700 93.611500 21.652000 -22.956400 95.845600 12.531000 -20.831800 85.599700 14.986200 -20.438000 86.854800 16.764800 -30.766000 89.014600 15.479200 -33.493700 88.721100 4.740850 -32.317400 84.322400 6.658540 -32.636600 86.497100 20.699400 -29.497400 87.624300 18.241900 -27.830000 87.234100 6.948440 -20.535300 92.366100 4.306240 -21.416800 92.137900 12.502400 -41.428400 89.550100 10.920200 -43.186800 91.345800 13.457900 -25.121800 96.981100 11.911800 -27.632200 96.098200 9.866910 -15.303500 78.580700 12.517400 -15.986700 76.917000 9.713850 -17.788500 83.136700 9.478480 -20.537700 82.608900 18.229500 -24.517200 84.674900 15.538000 -24.205700 85.935800 16.676500 -32.031400 82.501200 16.892700 -34.270500 80.756400 6.953730 -33.709700 80.944500 9.148410 -32.575400 82.290700 21.725900 -22.265600 103.388000 21.125900 -23.441700 100.747000 14.257300 -28.577300 99.627300 15.161200 -27.788000 102.229000 5.692090 -24.652400 98.808100 3.351460 -26.335500 97.706200 3.446270 -36.127900 90.536800 3.289630 -34.010300 88.610200 26.192100 -20.735400 85.692000 24.818900 -21.432700 88.079500 16.879000 -15.631100 95.272300 15.867200 -18.318100 96.720300 25.902300 -24.719700 86.187200 27.198800 -27.406300 85.341600 10.923400 -31.391500 86.097500 12.225900 -30.308000 83.613300 Ionic position read from input file Cell Dynamics Parameters (from STDIN) ------------------------------------- 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 18.6655 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 18.6655 0.0000 0.0000 1.0000 0.0000 3 0.0000 0.0000 18.6655 0.0000 0.0000 1.0000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 36 8 2680 2680 324 Max 38 38 10 2702 2702 358 Sum 9425 9425 2361 688245 688245 86407 Tot 4713 4713 1181 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 120 120 120 120 120 1 1 1 256 Array leading dimensions ( nr1x, nr2x, nr3x ) = 120 120 120 Local number of cell to store the grid ( nrxx ) = 14400 Number of x-y planes for each processors: nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 1 0 1 0 1 0 1 0 1 0 nr3l = 0 0 0 0 0 0 0 0 0 0 nr3l = 0 0 0 0 0 0 Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 120 120 120 120 120 1 1 1 256 Array leading dimensions ( nr1x, nr2x, nr3x ) = 120 120 120 Local number of cell to store the grid ( nrxx ) = 14400 Number of x-y planes for each processors: nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 1 0 1 0 1 0 1 0 1 0 nr3sl = 0 0 0 0 0 0 0 0 0 0 nr3sl = 0 0 0 0 0 0 Reciprocal Space Mesh --------------------- Large Mesh Global(ngm_g) MinLocal MaxLocal Average 344123 1340 1351 1344.23 Smooth Mesh Global(ngms_g) MinLocal MaxLocal Average 344123 1340 1351 1344.23 Wave function Mesh Global(ngw_g) MinLocal MaxLocal Average 43204 162 179 168.77 System geometry initialization ------------------------------ ibrav = 1 cell parameters read from input file Matrix Multiplication Performances ortho mmul, time for parallel driver = 0.00271 with 121 procs Constraints matrixes will be distributed block like on ortho sub-group = 11* 11 procs Pseudopotentials initialization ------------------------------- Common initialization Specie: 1 1 indv= 1 ang. mom= 0 dion 0.2201 Specie: 2 dion ---------------------------------------------------- Exact Exchange Using Wannier Function Initialization ---------------------------------------------------- The references for this algorithm are: (i) theory: X. Wu , A. Selloni, and R. Car, Phys. Rev. B 79, 085102 (2009). (ii) implementation: H.-Y. Ko, B. Santra, R. A. DiStasio, L. Kong, and R. Car, arxiv. Parallelization info : electronic states 128 MPI tasks 256 omp threads/MPI task 2 Taskgroups 2 This is an exact exchange calculation from scratch. To generate Wannier functions, exact exchange will be turned off in the beginning ... parameters used in exact exchange calculation radius to compute pairs: 8.0 A.U. maximum number of neighbors: 60 parameters used to solve Poisson equation radius for self potential: 6.0 A.U. radius for pair potential: 5.0 A.U. Poisson solver discretized using 7 points in each dimension parameters used for multipole expansion radius for self potential: 9.3 A.U. radius for pair potential: 7.0 A.U. maximum angular momentum: 6 number of grid points in Poisson spehere self potential: 240369 pair potential: 138985 number of grid points in multipole expansion spehere: self potential: 895731 pair potential: 381915 ---------------------------------------------------- ------------------------DYNAMICS IN THE WANNIER BASIS-------------------------- DYNAMICS PARAMETERS FICTITIOUS MASS PARAMETER USED FOR SPREAD OPTIMIZATION = 500.0 TIME STEP USED FOR DAMPED DYNAMICS = 4.0000000 DAMPING COEFFICIENT USED FOR WANNIER FUNCTION SPREAD OPTIMIZATION = 0.3000000 20 STEPS OF DAMPED MOLECULAR DYNAMICS FOR OPTIMIZATION OF THE SPREAD AVERAGE WANNIER FUNCTION SPREAD WRITTEN TO FORT.24 INDIVIDUAL WANNIER FUNCTION SPREAD WRITTEN TO .//water.spr WANNIER CENTERS WRITTEN TO .//water.wfc SOME PERTINENT RUN-TIME INFORMATION WRITTEN TO FORT.27 ------------------------------------------------------------------------------- wannier_startup IBRAV SELECTED: 1 WANNIER SETUP : check G vectors and weights inw = 1: 1 0 0 1.000000 inw = 2: 0 1 0 1.000000 inw = 3: 0 0 1 1.000000 Translations to be done 3 ibrav selected: 1 Translation 1 for 43204 G vectors Translation 2 for 43204 G vectors Translation 3 for 175 G vectors Cell parameters from input file are used in electron mass preconditioning init_tpiba2= 0.11331319 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 = 128 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 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= 970.22763 formf: vps(g=0)= -0.0005816 rhops(g=0)= -0.0009161 formf: sum_g vps(g)= -2.9639734 sum_g rhops(g)= -4.3105522 formf: vps(g=0)= -0.0001219 rhops(g=0)= -0.0001527 formf: sum_g vps(g)= -1.7276381 sum_g rhops(g)= -0.7184254 Delta V(G=0): 0.030893Ry, 0.840638eV from rhoofr: total integrated electronic density in g-space = 256.000000 in r-space = 256.000000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1 59.368382999331743 0.0 0.00 347.130223602062 347.130223602062 347.130223602062 406.498606601394 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.821E-01 Not Generated 2 412.334279008692079 0.0 0.00 196.291575398497 196.291575398497 196.291575398497 608.625854407189 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.922E-01 Not Generated 3 613.007251702980625 0.0 0.00 22.100813414623 22.100813414623 22.100813414623 635.108065117604 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.141E-01 Not Generated 4 678.331690323113435 0.0 0.00 -112.648699568910 -112.648699568910 -112.648699568910 565.682990754203 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.828E-01 Not Generated 5 701.172431074769975 0.0 0.00 -183.572177603267 -183.572177603267 -183.572177603267 517.600253471503 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.027E-01 Not Generated 6 655.573816253817540 0.0 0.00 -202.403917111081 -202.403917111081 -202.403917111081 453.169899142736 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.146E-01 Not Generated 7 540.962508225248598 0.0 0.00 -201.211970198948 -201.211970198948 -201.211970198948 339.750538026301 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.819E-01 Not Generated 8 438.939931180319718 0.0 0.00 -206.568856879293 -206.568856879293 -206.568856879293 232.371074301027 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.094E-01 Not Generated 9 376.989249260435599 0.0 0.00 -228.381902104058 -228.381902104058 -228.381902104058 148.607347156377 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 9.562E-02 Not Generated 10 340.657884677883203 0.0 0.00 -263.240334188258 -263.240334188258 -263.240334188258 77.417550489625 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 8.254E-02 Not Generated 11 326.776701324565636 0.0 0.00 -302.637847349745 -302.637847349745 -302.637847349745 24.138853974821 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 7.998E-02 Not Generated 12 307.158975147790784 0.0 0.00 -338.368759654623 -338.368759654623 -338.368759654623 -31.209784506832 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 8.799E-02 Not Generated 13 293.108594447212681 0.0 0.00 -366.447012873905 -366.447012873905 -366.447012873905 -73.338418426692 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 6.554E-02 Not Generated 14 267.831798878658049 0.0 0.00 -386.510430016159 -386.510430016159 -386.510430016159 -118.678631137501 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 5.929E-02 Not Generated 15 236.449175908050165 0.0 0.00 -400.841226836243 -400.841226836243 -400.841226836243 -164.392050928193 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 5.418E-02 Not Generated 16 217.003251766252475 0.0 0.00 -412.456843317960 -412.456843317960 -412.456843317960 -195.453591551707 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 4.088E-02 Not Generated 17 195.577169107002078 0.0 0.00 -423.309324695588 -423.309324695588 -423.309324695588 -227.732155588586 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.440E-02 Not Generated 18 165.341923442839516 0.0 0.00 -434.323064353344 -434.323064353344 -434.323064353344 -268.981140910505 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.052E-02 Not Generated 19 145.176436820115697 0.0 0.00 -445.805359454708 -445.805359454708 -445.805359454708 -300.628922634592 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.332E-02 Not Generated 20 130.576638455936063 0.0 0.00 -457.143731305492 -457.143731305492 -457.143731305492 -326.567092849556 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.559E-02 Not Generated 21 120.995881280060189 0.0 0.00 -467.427795315407 -467.427795315407 -467.427795315407 -346.431914035347 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.879E-02 Not Generated 22 127.276290577760264 0.0 0.00 -476.152703607098 -476.152703607098 -476.152703607098 -348.876413029338 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.209E-02 Not Generated 23 122.124997239794553 0.0 0.00 -483.046245175509 -483.046245175509 -483.046245175509 -360.921247935715 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.876E-02 Not Generated 24 108.666222822982576 0.0 0.00 -488.605148057558 -488.605148057558 -488.605148057558 -379.938925234576 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.593E-02 Not Generated 25 96.649296710789599 0.0 0.00 -493.569488522680 -493.569488522680 -493.569488522680 -396.920191811890 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.303E-02 Not Generated 26 84.486665170729083 0.0 0.00 -498.457875059465 -498.457875059465 -498.457875059465 -413.971209888736 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.385E-02 Not Generated 27 72.971217690033455 0.0 0.00 -503.505497589109 -503.505497589109 -503.505497589109 -430.534279899075 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.026E-02 Not Generated 28 63.034797600000786 0.0 0.00 -508.628777713662 -508.628777713662 -508.628777713662 -445.593980113661 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.427E-02 Not Generated 29 54.821888511775356 0.0 0.00 -513.570982431883 -513.570982431883 -513.570982431883 -458.749093920107 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 6.481E-03 Not Generated 30 47.190401347156808 0.0 0.00 -518.112453355433 -518.112453355433 -518.112453355433 -470.922052008276 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 4.523E-03 Not Generated 31 32.951253625584435 0.0 0.00 -522.118171125030 -522.118171125030 -522.118171125030 -489.166917499445 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.427E-03 Not Generated 32 26.901189662499007 0.0 0.00 -525.690785902009 -525.690785902009 -525.690785902009 -498.789596239510 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.724E-03 Not Generated 33 23.773495244681982 0.0 0.00 -528.852565606260 -528.852565606260 -528.852565606260 -505.079070361578 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 6.143E-03 Not Generated 34 23.268782485008018 0.0 0.00 -531.611980855106 -531.611980855106 -531.611980855106 -508.343198370098 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.019E-02 Not Generated 35 36.324706299152076 0.0 0.00 -533.961245755218 -533.961245755218 -533.961245755218 -497.636539456066 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 5.749E-03 Not Generated 36 28.521498718646569 0.0 0.00 -535.729484239233 -535.729484239233 -535.729484239233 -507.207985520587 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.233E-02 Not Generated 37 26.849695030293226 0.0 0.00 -537.102378878507 -537.102378878507 -537.102378878507 -510.252683848214 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 8.945E-03 Not Generated 38 30.606914207056573 0.0 0.00 -538.206548770223 -538.206548770223 -538.206548770223 -507.599634563166 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.946E-03 Not Generated 39 19.388779660812681 0.0 0.00 -539.070653269469 -539.070653269469 -539.070653269469 -519.681873608656 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.634E-03 Not Generated 40 10.898976755477355 0.0 0.00 -539.855382921091 -539.855382921091 -539.855382921091 -528.956406165614 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 8.751E-04 Not Generated 41 8.666879007831909 0.0 0.00 -540.670999777582 -540.670999777582 -540.670999777582 -532.004120769751 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 4.542E-04 Not Generated 42 7.365372164445335 0.0 0.00 -541.540733751477 -541.540733751477 -541.540733751477 -534.175361587032 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.806E-04 Not Generated 43 6.341973637154590 0.0 0.00 -542.449109861704 -542.449109861704 -542.449109861704 -536.107136224550 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.407E-04 Not Generated 44 5.623104584446379 0.0 0.00 -543.357574252347 -543.357574252347 -543.357574252347 -537.734469667900 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.927E-04 Not Generated 45 5.096646734595055 0.0 0.00 -544.221565459343 -544.221565459343 -544.221565459343 -539.124918724748 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.627E-04 Not Generated 46 4.681720097797038 0.0 0.00 -545.005442496641 -545.005442496641 -545.005442496641 -540.323722398844 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.713E-04 Not Generated 47 4.350834907700921 0.0 0.00 -545.689050158732 -545.689050158732 -545.689050158732 -541.338215251031 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.981E-04 Not Generated 48 4.099072054392702 0.0 0.00 -546.267693615262 -546.267693615262 -546.267693615262 -542.168621560870 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.915E-04 Not Generated 49 3.848722213242971 0.0 0.00 -546.748554272085 -546.748554272085 -546.748554272085 -542.899832058842 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.988E-04 Not Generated 50 3.541207483115840 0.0 0.00 -547.146262188112 -547.146262188112 -547.146262188112 -543.605054704996 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.281E-04 Not Generated 51 3.307171561351363 0.0 0.00 -547.478350591146 -547.478350591146 -547.478350591146 -544.171179029795 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.273E-04 Not Generated 52 3.204666264574279 0.0 0.00 -547.760789944012 -547.760789944012 -547.760789944012 -544.556123679437 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.079E-04 Not Generated 53 3.148562722334679 0.0 0.00 -548.005669244103 -548.005669244103 -548.005669244103 -544.857106521769 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.116E-04 Not Generated 54 3.094255254804326 0.0 0.00 -548.221174073071 -548.221174073071 -548.221174073071 -545.126918818267 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.831E-04 Not Generated 55 3.108117370611848 0.0 0.00 -548.412445766966 -548.412445766966 -548.412445766966 -545.304328396355 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 9.477E-04 Not Generated 56 3.545389010307511 0.0 0.00 -548.582422645310 -548.582422645310 -548.582422645310 -545.037033635002 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 6.745E-03 Not Generated 57 6.918305307653590 0.0 0.00 -548.731837459752 -548.731837459752 -548.731837459752 -541.813532152098 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.515E-03 Not Generated 58 13.116780554233937 0.0 0.00 -548.852427401086 -548.852427401086 -548.852427401086 -535.735646846852 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 7.454E-04 Not Generated 59 3.478618443581343 0.0 0.00 -548.908808443754 -548.908808443754 -548.908808443754 -545.430190000173 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.689E-04 Not Generated 60 2.444515799321147 0.0 0.00 -548.936814994307 -548.936814994307 -548.936814994307 -546.492299194986 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.835E-04 Not Generated 61 2.162391239237829 0.0 0.00 -548.965746340148 -548.965746340148 -548.965746340148 -546.803355100910 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.453E-04 Not Generated 62 1.866150722055149 0.0 0.00 -549.011045020111 -549.011045020111 -549.011045020111 -547.144894298055 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.259E-04 Not Generated 63 1.614101058146298 0.0 0.00 -549.076691394454 -549.076691394454 -549.076691394454 -547.462590336308 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.117E-04 Not Generated 64 1.409443871377735 0.0 0.00 -549.158324145609 -549.158324145609 -549.158324145609 -547.748880274231 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 9.980E-05 Not Generated 65 1.250352503068194 0.0 0.00 -549.247746607338 -549.247746607338 -549.247746607338 -547.997394104270 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 8.656E-05 Not Generated 66 1.124397970194418 0.0 0.00 -549.336707436528 -549.336707436528 -549.336707436528 -548.212309466334 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 7.273E-05 Not Generated 67 1.016006001910298 0.0 0.00 -549.419209810157 -549.419209810157 -549.419209810157 -548.403203808247 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 5.966E-05 Not Generated 68 0.913884308710022 0.0 0.00 -549.492214251755 -549.492214251755 -549.492214251755 -548.578329943045 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 5.068E-05 Not Generated 69 0.814595189541273 0.0 0.00 -549.555178262115 -549.555178262115 -549.555178262115 -548.740583072574 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 4.674E-05 Not Generated 70 0.721436577085470 0.0 0.00 -549.609103054375 -549.609103054375 -549.609103054375 -548.887666477290 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 4.482E-05 Not Generated 71 0.640602777368073 0.0 0.00 -549.655632808983 -549.655632808983 -549.655632808983 -549.015030031615 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 4.654E-05 Not Generated 72 0.577235428347247 0.0 0.00 -549.696463266533 -549.696463266533 -549.696463266533 -549.119227838186 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 4.766E-05 Not Generated 73 0.532815982722093 0.0 0.00 -549.733067348505 -549.733067348505 -549.733067348505 -549.200251365783 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 4.738E-05 Not Generated 74 0.504314063485673 0.0 0.00 -549.766626317583 -549.766626317583 -549.766626317583 -549.262312254097 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 4.720E-05 Not Generated 75 0.485317153184352 0.0 0.00 -549.798049613110 -549.798049613110 -549.798049613110 -549.312732459926 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 4.367E-05 Not Generated 76 0.469106443449144 0.0 0.00 -549.828012679734 -549.828012679734 -549.828012679734 -549.358906236284 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.961E-05 Not Generated 77 0.452251861796209 0.0 0.00 -549.856991012002 -549.856991012002 -549.856991012002 -549.404739150206 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 4.116E-05 Not Generated 78 0.435904726273083 0.0 0.00 -549.885290407560 -549.885290407560 -549.885290407560 -549.449385681287 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 4.007E-05 Not Generated 79 0.423290204491001 0.0 0.00 -549.913077051348 -549.913077051348 -549.913077051348 -549.489786846857 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.983E-05 Not Generated 80 0.415532705460096 0.0 0.00 -549.940408438922 -549.940408438922 -549.940408438922 -549.524875733462 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.551E-05 Not Generated 81 0.409584956310612 0.0 0.00 -549.967264385052 -549.967264385052 -549.967264385052 -549.557679428742 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.255E-05 Not Generated 82 0.399760947498426 0.0 0.00 -549.993578027886 -549.993578027886 -549.993578027886 -549.593817080388 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.332E-05 Not Generated 83 0.381138541736615 0.0 0.00 -550.019263555622 -550.019263555622 -550.019263555622 -549.638125013886 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.812E-05 Not Generated 84 0.352116084571668 0.0 0.00 -550.044235948924 -550.044235948924 -550.044235948924 -549.692119864353 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.186E-05 Not Generated 85 0.314798290401661 0.0 0.00 -550.068419520274 -550.068419520274 -550.068419520274 -549.753621229873 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 9.671E-06 Not Generated 86 0.273727855703056 0.0 0.00 -550.091745801812 -550.091745801812 -550.091745801812 -549.818017946109 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 8.264E-06 Not Generated 87 0.234224076475803 0.0 0.00 -550.114144982161 -550.114144982161 -550.114144982161 -549.879920905685 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.366E-05 Not Generated 88 0.201205979264462 0.0 0.00 -550.135536797796 -550.135536797796 -550.135536797796 -549.934330818531 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.321E-05 Not Generated 89 0.178694789629511 0.0 0.00 -550.155825956433 -550.155825956433 -550.155825956433 -549.977131166803 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.954E-05 Not Generated 90 0.169763723943857 0.0 0.00 -550.174904484149 -550.174904484149 -550.174904484149 -550.005140760205 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.560E-05 Not Generated 91 0.176521510791508 0.0 0.00 -550.192660213535 -550.192660213535 -550.192660213535 -550.016138702743 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.817E-05 Not Generated 92 0.199628071172130 0.0 0.00 -550.208988256696 -550.208988256696 -550.208988256696 -550.009360185524 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 4.720E-05 Not Generated 93 0.236958603147257 0.0 0.00 -550.223801542975 -550.223801542975 -550.223801542975 -549.986842939827 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 5.063E-05 Not Generated 94 0.281806869746496 0.0 0.00 -550.237037689859 -550.237037689859 -550.237037689859 -549.955230820113 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 4.791E-05 Not Generated 95 0.322581603469076 0.0 0.00 -550.248662875179 -550.248662875179 -550.248662875179 -549.926081271710 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 4.029E-05 Not Generated 96 0.346488993887670 0.0 0.00 -550.258676966113 -550.258676966113 -550.258676966113 -549.912187972226 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.148E-05 Not Generated 97 0.346193717120270 0.0 0.00 -550.267125529794 -550.267125529794 -550.267125529794 -549.920931812674 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.251E-05 Not Generated 98 0.323456887235802 0.0 0.00 -550.274115453169 -550.274115453169 -550.274115453169 -549.950658565933 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.726E-05 Not Generated 99 0.285879873676442 0.0 0.00 -550.279820205830 -550.279820205830 -550.279820205830 -549.993940332154 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.172E-05 Not Generated 100 0.240948800128384 0.0 0.00 -550.284462558691 -550.284462558691 -550.284462558691 -550.043513758562 0.0000 0.0000 0.0000 0.0000 writing restart file: ./water_50.save restart file written in 5.605 sec. MLWF step 20 Convergence = 7.372E-06 Not Generated 101 0.193456206275289 0.0 0.00 -550.288279293505 -550.288279293505 -550.288279293505 -550.094823087230 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 2.697E-06 Not Generated 102 0.146653081550334 0.0 0.00 -550.291483997237 -550.291483997237 -550.291483997237 -550.144830915686 0.0000 0.0000 0.0000 0.0000 MLWF step 3 Convergence = 5.070E-07 Generated 103 0.100917733901646 0.0 0.00 -550.294241365865 -550.294241365865 -550.294241365865 -550.193323631963 0.0000 0.0000 0.0000 0.0000 MLWF step 3 Convergence = 9.927E-07 Generated 104 0.068965592229219 0.0 0.00 -550.296658610860 -550.296658610860 -550.296658610860 -550.227693018630 0.0000 0.0000 0.0000 0.0000 MLWF step 16 Convergence = 1.497E-07 Generated 105 0.042432100714500 0.0 0.00 -550.298783226854 -550.298783226854 -550.298783226854 -550.256351126139 0.0000 0.0000 0.0000 0.0000 MLWF step 7 Convergence = 3.117E-07 Generated 106 0.027430215931303 0.0 0.00 -550.300633793002 -550.300633793002 -550.300633793002 -550.273203577071 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 1.261E-06 Not Generated 107 0.014183595232825 0.0 0.00 -550.302208563413 -550.302208563413 -550.302208563413 -550.288024968180 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 3.763E-06 Not Generated 108 0.008152744631509 0.0 0.00 -550.303513771197 -550.303513771197 -550.303513771197 -550.295361026565 0.0000 0.0000 0.0000 0.0000 MLWF step 20 Convergence = 4.026E-06 Not Generated 109 0.006486952726304 0.0 0.00 -550.304562001647 -550.304562001647 -550.304562001647 -550.298075048921 0.0000 0.0000 0.0000 0.0000 MLWF step 5 Convergence = 8.939E-07 Generated 110 0.005308025439811 0.0 0.00 -550.305376819201 -550.305376819201 -550.305376819201 -550.300068793762 0.0000 0.0000 0.0000 0.0000 Exact Exchange is turned on ... MLWF step 8 Convergence = 6.104E-07 Generated nj_max nj_min nj_avg : 12 9 10.23 111 0.005617179405779 0.0 0.00 -31.392542931014 -550.086905682665 -550.086905682665 -550.086905682665 -550.081288503259 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 9.986E-07 Generated nj_max nj_min nj_avg : 12 9 10.23 112 0.007505097309418 0.0 0.00 -31.400002019770 -550.091471677242 -550.091471677242 -550.091471677242 -550.083966579933 0.0000 0.0000 0.0000 0.0000 MLWF step 5 Convergence = 3.202E-07 Generated nj_max nj_min nj_avg : 12 9 10.23 113 0.010539931201353 0.0 0.00 -31.412926711004 -550.098020168989 -550.098020168989 -550.098020168989 -550.087480237788 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 3.398E-07 Generated nj_max nj_min nj_avg : 12 9 10.23 114 0.012621594871883 0.0 0.00 -31.429146612518 -550.104892229632 -550.104892229632 -550.104892229632 -550.092270634760 0.0000 0.0000 0.0000 0.0000 MLWF step 3 Convergence = 5.416E-07 Generated nj_max nj_min nj_avg : 12 9 10.22 115 0.013317105344519 0.0 0.00 -31.446560322316 -550.110807648110 -550.110807648110 -550.110807648110 -550.097490542765 0.0000 0.0000 0.0000 0.0000 MLWF step 7 Convergence = 5.266E-07 Generated nj_max nj_min nj_avg : 12 9 10.22 116 0.012764092100591 0.0 0.00 -31.463425224188 -550.115171476439 -550.115171476439 -550.115171476439 -550.102407384338 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 7.054E-07 Generated nj_max nj_min nj_avg : 12 9 10.22 117 0.010842449575242 0.0 0.00 -31.478415774354 -550.117951929277 -550.117951929277 -550.117951929277 -550.107109479702 0.0000 0.0000 0.0000 0.0000 MLWF step 5 Convergence = 4.769E-07 Generated nj_max nj_min nj_avg : 12 8 10.22 118 0.008679490910742 0.0 0.00 -31.490676358336 -550.119480672824 -550.119480672824 -550.119480672824 -550.110801181913 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 2.151E-07 Generated nj_max nj_min nj_avg : 12 8 10.22 119 0.006462909361306 0.0 0.00 -31.499828473967 -550.120235787790 -550.120235787790 -550.120235787790 -550.113772878428 0.0000 0.0000 0.0000 0.0000 MLWF step 4 Convergence = 7.806E-08 Generated nj_max nj_min nj_avg : 12 8 10.22 120 0.004763427283001 0.0 0.00 -31.505885424318 -550.120637772343 -550.120637772343 -550.120637772343 -550.115874345060 0.0000 0.0000 0.0000 0.0000 MLWF step 3 Convergence = 4.353E-07 Generated nj_max nj_min nj_avg : 12 8 10.22 121 0.003519333033166 0.0 0.00 -31.509175178636 -550.120965770422 -550.120965770422 -550.120965770422 -550.117446437388 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 6.162E-07 Generated nj_max nj_min nj_avg : 12 8 10.22 122 0.002685111372626 0.0 0.00 -31.510232526368 -550.121345613351 -550.121345613351 -550.121345613351 -550.118660501978 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 2.243E-07 Generated nj_max nj_min nj_avg : 12 8 10.22 123 0.002176215004041 0.0 0.00 -31.509695093169 -550.121789246600 -550.121789246600 -550.121789246600 -550.119613031596 0.0000 0.0000 0.0000 0.0000 MLWF step 4 Convergence = 5.882E-07 Generated nj_max nj_min nj_avg : 12 8 10.22 124 0.001914587720950 0.0 0.00 -31.508203851769 -550.122245065837 -550.122245065837 -550.122245065837 -550.120330478116 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 9.363E-07 Generated nj_max nj_min nj_avg : 12 8 10.22 125 0.001650605566898 0.0 0.00 -31.506343545296 -550.122660472317 -550.122660472317 -550.122660472317 -550.121009866750 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 6.307E-07 Generated nj_max nj_min nj_avg : 12 8 10.22 126 0.001412476349261 0.0 0.00 -31.504576468749 -550.122994468884 -550.122994468884 -550.122994468884 -550.121581992534 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 8.532E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 127 0.001182331566172 0.0 0.00 -31.503228683295 -550.123238484119 -550.123238484119 -550.123238484119 -550.122056152553 0.0000 0.0000 0.0000 0.0000 MLWF step 4 Convergence = 3.800E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 128 0.001011514257569 0.0 0.00 -31.502476446646 -550.123401672022 -550.123401672022 -550.123401672022 -550.122390157765 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 9.892E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 129 0.000809110651709 0.0 0.00 -31.502366209427 -550.123506369134 -550.123506369134 -550.123506369134 -550.122697258482 0.0000 0.0000 0.0000 0.0000 MLWF step 3 Convergence = 5.750E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 130 0.000664352076134 0.0 0.00 -31.502835657163 -550.123573149527 -550.123573149527 -550.123573149527 -550.122908797451 0.0000 0.0000 0.0000 0.0000 MLWF step 4 Convergence = 8.725E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 131 0.000575416062153 0.0 0.00 -31.503751124788 -550.123619233951 -550.123619233951 -550.123619233951 -550.123043817889 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 2.819E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 132 0.000465477424165 0.0 0.00 -31.504941801914 -550.123656681632 -550.123656681632 -550.123656681632 -550.123191204208 0.0000 0.0000 0.0000 0.0000 MLWF step 4 Convergence = 1.016E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 133 0.000425744877520 0.0 0.00 -31.506226165332 -550.123688891496 -550.123688891496 -550.123688891496 -550.123263146619 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 7.934E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 134 0.000354499059012 0.0 0.00 -31.507442601642 -550.123718206325 -550.123718206325 -550.123718206325 -550.123363707266 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 7.819E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 135 0.000298912127162 0.0 0.00 -31.508461566108 -550.123743086470 -550.123743086470 -550.123743086470 -550.123444174342 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 1.341E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 136 0.000254167359749 0.0 0.00 -31.509199925816 -550.123764502937 -550.123764502937 -550.123764502937 -550.123510335577 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 8.958E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 137 0.000217322133097 0.0 0.00 -31.509618745221 -550.123782481267 -550.123782481267 -550.123782481267 -550.123565159134 0.0000 0.0000 0.0000 0.0000 MLWF step 5 Convergence = 7.125E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 138 0.000228056945091 0.0 0.00 -31.509718448233 -550.123795428732 -550.123795428732 -550.123795428732 -550.123567371787 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 5.372E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 139 0.000192010015293 0.0 0.00 -31.509539725227 -550.123809052057 -550.123809052057 -550.123809052057 -550.123617042042 0.0000 0.0000 0.0000 0.0000 MLWF step 3 Convergence = 4.121E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 140 0.000173630995036 0.0 0.00 -31.509138385683 -550.123821672893 -550.123821672893 -550.123821672893 -550.123648041898 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 9.818E-08 Generated nj_max nj_min nj_avg : 12 8 10.21 141 0.000146643990954 0.0 0.00 -31.508584260634 -550.123833885575 -550.123833885575 -550.123833885575 -550.123687241584 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 3.809E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 142 0.000124163883924 0.0 0.00 -31.507945995460 -550.123843389719 -550.123843389719 -550.123843389719 -550.123719225835 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 4.479E-08 Generated nj_max nj_min nj_avg : 12 8 10.21 143 0.000105282884300 0.0 0.00 -31.507290675376 -550.123852691038 -550.123852691038 -550.123852691038 -550.123747408153 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 1.133E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 144 0.000089238315185 0.0 0.00 -31.506669842929 -550.123860721412 -550.123860721412 -550.123860721412 -550.123771483097 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 1.674E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 145 0.000075503502336 0.0 0.00 -31.506121057231 -550.123867340555 -550.123867340555 -550.123867340555 -550.123791837053 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 6.932E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 146 0.000063765070494 0.0 0.00 -31.505666553753 -550.123872534685 -550.123872534685 -550.123872534685 -550.123808769615 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 2.734E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 147 0.000053835073443 0.0 0.00 -31.505315633098 -550.123878142526 -550.123878142526 -550.123878142526 -550.123824307453 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 9.078E-08 Generated nj_max nj_min nj_avg : 12 8 10.21 148 0.000045562677940 0.0 0.00 -31.505063767233 -550.123881328347 -550.123881328347 -550.123881328347 -550.123835765669 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 7.475E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 149 0.000038781856699 0.0 0.00 -31.504900345051 -550.123883656038 -550.123883656038 -550.123883656038 -550.123844874181 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 4.963E-08 Generated nj_max nj_min nj_avg : 12 8 10.21 150 0.000033292831421 0.0 0.00 -31.504809452352 -550.123885325157 -550.123885325157 -550.123885325157 -550.123852032326 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 6.465E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 151 0.000028872285232 0.0 0.00 -31.504773591098 -550.123886597039 -550.123886597039 -550.123886597039 -550.123857724754 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 5.424E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 152 0.000025296545178 0.0 0.00 -31.504775838511 -550.123887617874 -550.123887617874 -550.123887617874 -550.123862321328 0.0000 0.0000 0.0000 0.0000 MLWF step 3 Convergence = 7.807E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 153 0.000024740206097 0.0 0.00 -31.504800914438 -550.123887822615 -550.123887822615 -550.123887822615 -550.123863082409 0.0000 0.0000 0.0000 0.0000 MLWF step 3 Convergence = 3.740E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 154 0.000024223242278 0.0 0.00 -31.504838285811 -550.123888158466 -550.123888158466 -550.123888158466 -550.123863935224 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 3.556E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 155 0.000021281271357 0.0 0.00 -31.504879673353 -550.123888369805 -550.123888369805 -550.123888369805 -550.123867088534 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 4.883E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 156 0.000018648719255 0.0 0.00 -31.504920178796 -550.123888412555 -550.123888412555 -550.123888412555 -550.123869763836 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 5.910E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 157 0.000016382517575 0.0 0.00 -31.504957928369 -550.123888712212 -550.123888712212 -550.123888712212 -550.123872329694 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 2.468E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 158 0.000014481817805 0.0 0.00 -31.504991128990 -550.123887984869 -550.123887984869 -550.123887984869 -550.123873503052 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 5.071E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 159 0.000012891148719 0.0 0.00 -31.505021875707 -550.123887796178 -550.123887796178 -550.123887796178 -550.123874905029 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 4.447E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 160 0.000011552333026 0.0 0.00 -31.505050266378 -550.123887349967 -550.123887349967 -550.123887349967 -550.123875797634 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 3.581E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 161 0.000010416978602 0.0 0.00 -31.505077508601 -550.123887061799 -550.123887061799 -550.123887061799 -550.123876644820 0.0000 0.0000 0.0000 0.0000 MLWF step 2 Convergence = 4.915E-07 Generated nj_max nj_min nj_avg : 12 8 10.21 162 0.000009447376229 0.0 0.00 -31.505103921608 -550.123886853907 -550.123886853907 -550.123886853907 -550.123877406531 0.0000 0.0000 0.0000 0.0000 MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) MAIN: 0.944738D-05 0.1D-04 0.207892D-06 0.1D-04 0.000000D+00 0.1D+11 MAIN: convergence achieved for system relaxation MLWF step 3 Convergence = 8.864E-07 Generated * Physical Quantities at step: 163 nj_max nj_min nj_avg : 12 8 10.21 total energy = -550.12388619176 Hartree a.u. kinetic energy = 404.14394 Hartree a.u. electrostatic energy = -751.36666 Hartree a.u. esr = 0.04259 Hartree a.u. eself = 970.22763 Hartree a.u. pseudopotential energy = -129.39633 Hartree a.u. n-l pseudopotential energy = 62.31580 Hartree a.u. exchange-correlation energy = -104.31551 Hartree a.u. average potential = 0.00000 Hartree a.u. exx energy = -31.50513 Hartree a.u. total energy with exx = -550.12389 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -26.10 -26.02 -25.93 -25.88 -25.81 -25.77 -25.70 -25.69 -25.62 -25.58 -25.55 -25.43 -25.37 -25.28 -25.25 -25.23 -25.17 -24.98 -24.93 -24.91 -24.84 -24.79 -24.67 -24.64 -24.60 -24.42 -24.39 -24.30 -24.27 -24.17 -23.98 -23.86 -12.67 -12.62 -12.52 -12.48 -12.38 -12.31 -12.30 -12.20 -12.13 -12.11 -12.07 -12.00 -11.93 -11.85 -11.84 -11.77 -11.69 -11.65 -11.59 -11.54 -11.49 -11.45 -11.41 -11.35 -11.29 -11.27 -11.21 -11.18 -11.13 -11.06 -10.85 -10.73 -10.05 -9.76 -9.66 -9.52 -9.44 -9.35 -9.16 -9.12 -8.94 -8.87 -8.76 -8.61 -8.58 -8.51 -8.47 -8.44 -8.28 -8.25 -8.14 -8.00 -7.95 -7.86 -7.76 -7.70 -7.61 -7.55 -7.44 -7.37 -7.24 -7.06 -6.88 -6.67 -6.65 -6.54 -6.41 -6.38 -6.38 -6.35 -6.25 -6.24 -6.22 -6.20 -6.17 -6.11 -6.09 -6.03 -5.99 -5.96 -5.93 -5.87 -5.83 -5.78 -5.76 -5.73 -5.68 -5.63 -5.60 -5.57 -5.52 -5.49 -5.47 -5.38 -5.21 -4.87 Allocated memory (kb) = 186606 CELL_PARAMETERS 18.66550000 0.00000000 0.00000000 0.00000000 18.66550000 0.00000000 0.00000000 0.00000000 18.66550000 System Density [g/cm^3] : 1.1028478060 System Volume [A.U.^3] : 6503.0768169614 Center of mass square displacement (a.u.): 0.000000 ATOMIC_POSITIONS O 0.161155E+02 -0.219067E+02 0.976722E+02 O 0.115354E+02 -0.109473E+02 0.927134E+02 O 0.229912E+02 -0.326246E+02 0.802395E+02 O 0.711277E+01 -0.281709E+02 0.921396E+02 O 0.949875E+01 -0.205229E+02 0.945233E+02 O 0.166147E+02 -0.174374E+02 0.867157E+02 O -0.250940E+00 -0.320471E+02 0.935811E+02 O 0.174692E+02 -0.248128E+02 0.917726E+02 O 0.952415E+01 -0.346558E+02 0.888232E+02 O 0.864667E+01 -0.231270E+02 0.804730E+02 O 0.366156E+01 -0.291621E+02 0.951027E+02 O 0.209943E+02 -0.220033E+02 0.943980E+02 O 0.137292E+02 -0.217981E+02 0.866918E+02 O 0.153288E+02 -0.318393E+02 0.896287E+02 O 0.494803E+01 -0.321345E+02 0.861401E+02 O 0.191061E+02 -0.288853E+02 0.884032E+02 O 0.567091E+01 -0.206210E+02 0.910153E+02 O 0.120863E+02 -0.418877E+02 0.914425E+02 O 0.124047E+02 -0.265041E+02 0.975554E+02 O 0.106414E+02 -0.157258E+02 0.766971E+02 O 0.101044E+02 -0.194378E+02 0.838964E+02 O 0.167853E+02 -0.255092E+02 0.853759E+02 O 0.177373E+02 -0.334502E+02 0.822392E+02 O 0.878462E+01 -0.340294E+02 0.811633E+02 O 0.203355E+02 -0.226550E+02 0.102239E+03 O 0.146535E+02 -0.293447E+02 0.101390E+03 O 0.394862E+01 -0.246742E+02 0.982034E+02 O 0.225385E+01 -0.349880E+02 0.897727E+02 O 0.247902E+02 -0.216735E+02 0.862799E+02 O 0.156988E+02 -0.164754E+02 0.965775E+02 O 0.263312E+02 -0.264566E+02 0.866588E+02 O 0.104260E+02 -0.306549E+02 0.844680E+02 H 0.163230E+02 -0.220573E+02 0.994442E+02 H 0.178055E+02 -0.220520E+02 0.968809E+02 H 0.112648E+02 -0.127952E+02 0.934843E+02 H 0.127838E+02 -0.110974E+02 0.913588E+02 H 0.226151E+02 -0.310973E+02 0.789951E+02 H 0.212897E+02 -0.333535E+02 0.801363E+02 H 0.887444E+01 -0.286500E+02 0.922045E+02 H 0.673812E+01 -0.278092E+02 0.903544E+02 H 0.110255E+02 -0.211817E+02 0.935854E+02 H 0.100538E+02 -0.187398E+02 0.947712E+02 H 0.170899E+02 -0.166871E+02 0.850663E+02 H 0.182434E+02 -0.174538E+02 0.878315E+02 H 0.771254E+00 -0.334408E+02 0.928504E+02 H -0.134443E+01 -0.319816E+02 0.921511E+02 H 0.179766E+02 -0.263169E+02 0.908956E+02 H 0.156967E+02 -0.244551E+02 0.914122E+02 H 0.927629E+01 -0.364194E+02 0.885234E+02 H 0.893795E+01 -0.342987E+02 0.904866E+02 H 0.895926E+01 -0.224459E+02 0.786163E+02 H 0.967419E+01 -0.246951E+02 0.803264E+02 H 0.224277E+01 -0.298991E+02 0.941268E+02 H 0.488608E+01 -0.288680E+02 0.937742E+02 H 0.197142E+02 -0.229487E+02 0.936115E+02 H 0.216520E+02 -0.229564E+02 0.958456E+02 H 0.125310E+02 -0.208318E+02 0.855997E+02 H 0.149862E+02 -0.204380E+02 0.868548E+02 H 0.167648E+02 -0.307660E+02 0.890146E+02 H 0.154792E+02 -0.334937E+02 0.887211E+02 H 0.474085E+01 -0.323174E+02 0.843224E+02 H 0.665854E+01 -0.326366E+02 0.864971E+02 H 0.206994E+02 -0.294974E+02 0.876243E+02 H 0.182419E+02 -0.278300E+02 0.872341E+02 H 0.694844E+01 -0.205353E+02 0.923661E+02 H 0.430624E+01 -0.214168E+02 0.921379E+02 H 0.125024E+02 -0.414284E+02 0.895501E+02 H 0.109202E+02 -0.431868E+02 0.913458E+02 H 0.134579E+02 -0.251218E+02 0.969811E+02 H 0.119118E+02 -0.276322E+02 0.960982E+02 H 0.986691E+01 -0.153035E+02 0.785807E+02 H 0.125174E+02 -0.159867E+02 0.769170E+02 H 0.971385E+01 -0.177885E+02 0.831367E+02 H 0.947848E+01 -0.205377E+02 0.826089E+02 H 0.182295E+02 -0.245172E+02 0.846749E+02 H 0.155380E+02 -0.242057E+02 0.859358E+02 H 0.166765E+02 -0.320314E+02 0.825012E+02 H 0.168927E+02 -0.342705E+02 0.807564E+02 H 0.695373E+01 -0.337097E+02 0.809445E+02 H 0.914841E+01 -0.325754E+02 0.822907E+02 H 0.217259E+02 -0.222656E+02 0.103388E+03 H 0.211259E+02 -0.234417E+02 0.100747E+03 H 0.142573E+02 -0.285773E+02 0.996273E+02 H 0.151612E+02 -0.277880E+02 0.102229E+03 H 0.569209E+01 -0.246524E+02 0.988081E+02 H 0.335146E+01 -0.263355E+02 0.977062E+02 H 0.344627E+01 -0.361279E+02 0.905368E+02 H 0.328963E+01 -0.340103E+02 0.886102E+02 H 0.261921E+02 -0.207354E+02 0.856920E+02 H 0.248189E+02 -0.214327E+02 0.880795E+02 H 0.168790E+02 -0.156311E+02 0.952723E+02 H 0.158672E+02 -0.183181E+02 0.967203E+02 H 0.259023E+02 -0.247197E+02 0.861872E+02 H 0.271988E+02 -0.274063E+02 0.853416E+02 H 0.109234E+02 -0.313915E+02 0.860975E+02 H 0.122259E+02 -0.303080E+02 0.836133E+02 ATOMIC_VELOCITIES O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 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0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00E+00 0.0000E+00 2 0.00E+00 0.0000E+00 163 0.000009659370057 0.0 0.00 -31.505128874085 -550.123886191760 -550.123886191760 -550.123886191760 -550.123876532390 0.0000 0.0000 0.0000 0.0000 MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) MAIN: 0.965937D-05 0.1D-04 0.662147D-06 0.1D-04 0.000000D+00 0.1D+11 MAIN: convergence achieved for system relaxation MLWF step 2 Convergence = 6.118E-07 Generated writing restart file: ./water_50.save restart file written in 7.078 sec. Averaged Physical Quantities accumulated this run ekinc : 51.43102 51.43102 (AU) ekin : 424.04526 424.04526 (AU) epot : -984.26915 -984.26915 (AU) total energy : -507.14222 -507.14222 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : -507.14222 -507.14222 (AU) econs : -507.14222 -507.14222 (AU) pressure : 0.00000 0.00000 (Gpa) volume : 6503.07682 6503.07682 (AU) Called by MAIN_LOOP: initialize : 8.97s CPU 5.14s WALL ( 1 calls) main_loop : 1096.12s CPU 632.11s WALL ( 163 calls) cpr_total : 1216.93s CPU 720.98s WALL ( 1 calls) Called by INIT_RUN: Called by CPR: cpr_md : 1216.93s CPU 720.98s WALL ( 163 calls) move_electro : 1055.41s CPU 610.96s WALL ( 163 calls) wf_close_opt : 111.89s CPU 75.88s WALL ( 163 calls) Called by WANNIER_MODULES: wf_init : 6.40s CPU 3.55s WALL ( 1 calls) wf_close_opt : 111.89s CPU 75.88s WALL ( 163 calls) wf_1 : 21.62s CPU 11.23s WALL ( 163 calls) wf_2 : 90.27s CPU 64.65s WALL ( 163 calls) Called by EXACT_EXCHANGE: exact_exchan : 948.10s CPU 555.95s WALL ( 53 calls) getpairv : 627.04s CPU 315.46s WALL ( 53 calls) exx_gs_setup : 1.73s CPU 0.89s WALL ( 53 calls) exx_pairs : 0.18s CPU 0.09s WALL ( 53 calls) r_orbital : 24.95s CPU 13.58s WALL ( 53 calls) totalenergy : 127.68s CPU 112.79s WALL ( 53 calls) vl2vg : 10.63s CPU 10.08s WALL ( 53 calls) send_psi : 37.99s CPU 19.44s WALL ( 53 calls) sendv : 112.14s CPU 78.02s WALL ( 53 calls) send_psi_wai : 0.00s CPU 0.00s WALL ( 53 calls) getvofr : 597.19s CPU 300.38s WALL ( 530 calls) getvofr_qlm : 13.97s CPU 6.97s WALL ( 530 calls) getvofr_boun : 27.66s CPU 13.86s WALL ( 530 calls) getvofr_gete : 2.39s CPU 1.19s WALL ( 530 calls) getvofr_hpot : 549.30s CPU 276.37s WALL ( 530 calls) exx_cell_der : 7.81s CPU 3.97s WALL ( 583 calls) Called by move_electrons: rhoofr : 29.83s CPU 15.26s WALL ( 164 calls) vofrho : 19.87s CPU 10.31s WALL ( 164 calls) dforce : 58.37s CPU 29.80s WALL ( 5248 calls) calphi : 0.03s CPU 0.03s WALL ( 164 calls) Called by ortho: ortho_iter : 13.57s CPU 6.92s WALL ( 164 calls) rsg : 12.28s CPU 6.35s WALL ( 164 calls) rhoset : 4.90s CPU 2.49s WALL ( 164 calls) sigset : 2.50s CPU 1.34s WALL ( 164 calls) tauset : 2.21s CPU 1.17s WALL ( 164 calls) ortho : 35.47s CPU 18.29s WALL ( 164 calls) updatc : 3.83s CPU 1.96s WALL ( 164 calls) Small boxes: Low-level routines: prefor : 0.01s CPU 0.01s WALL ( 164 calls) nlsm1 : 0.59s CPU 0.30s WALL ( 165 calls) fft : 15.64s CPU 8.19s WALL ( 1312 calls) ffts : 2.77s CPU 1.43s WALL ( 328 calls) fftw : 92.40s CPU 47.18s WALL ( 17440 calls) fft_scatter : 95.75s CPU 49.04s WALL ( 19080 calls) betagx : 0.33s CPU 0.16s WALL ( 1 calls) qradx : 0.00s CPU 0.00s WALL ( 1 calls) gram : 0.12s CPU 0.06s WALL ( 1 calls) nlinit : 0.88s CPU 0.44s WALL ( 1 calls) init_dim : 0.09s CPU 0.11s WALL ( 1 calls) newnlinit : 0.03s CPU 0.02s WALL ( 1 calls) from_scratch : 1.32s CPU 0.67s WALL ( 1 calls) strucf : 0.00s CPU 0.00s WALL ( 1 calls) calbec : 0.59s CPU 0.30s WALL ( 165 calls) ALLTOALL : 3.62s CPU 1.84s WALL ( 17440 calls) CP : 20m26.01s CPU 12m 7.71s WALL This run was terminated on: 13:39:29 18Sep2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 7443192 resources: utime ~320986s, stime ~6144s, Rss ~345508, inblocks ~7470470, outblocks ~2919088