Program CP v.7.2 starts on 20Nov2024 at 15:25: 2 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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), running on 1 processors MPI processes distributed on 1 nodes 184191 MiB available memory on the printing compute node when the environment starts GPU acceleration is ACTIVE. Waiting for input... Reading input from standard input Job Title: MD Simulation Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : ../Zr_ONCV_PBE-1.2.upf file type is xml Reading pseudopotential for specie # 2 from file : ../S_ONCV_PBE-1.2.upf file type is xml IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Main Simulation Parameters (from input) --------------------------------------- Restart Mode = -1 from_scratch Number of MD Steps = 200000 Print out every 100 MD Steps Reads from unit = 50 Writes to unit = 50 MD Simulation time step = 20.00 Electronic fictitious mass (emass) = 400.00 emass cut-off = 3.00 Simulation Cell Parameters (from input) external pressure = 0.00 [KBar] wmass (calculated) = 207697.93 [AU] ibrav = 14 alat = 19.26424606 a1 = 19.26424606 0.00000000 0.00000000 a2 = -0.04213877 13.67136658 0.00000000 a3 = -4.79056911 -0.00737781 37.48968290 b1 = 0.05190964 0.00016000 0.00663324 b2 = -0.00000000 0.07314558 0.00001439 b3 = 0.00000000 -0.00000000 0.02667401 omega = 9873.60416329 ======================================== | CONJUGATE GRADIENT | ======================================== | iterations = 100 | | conv_thr = 0.00000100000 a.u. | | passop = 0.30000 a.u. | | niter_cg_restart = 20 | | band precoditioning (pre_state) = F | ======================================== Energy Cut-offs --------------- Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry Gcutwfc = 27.4 , Gcutrho = 54.8 Gcuts = 54.8 NOTA BENE: refg, mmx = 0.050000 12800 Orthog. with Gram-Schmidt Electron dynamics with conjugate gradient Electron dynamics : the temperature is not controlled initial random displacement of el. coordinates with amplitude= 0.020000 Electronic states ----------------- Number of Electrons= 240, of States = 120 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 Exchange and correlations functionals ------------------------------------- Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Ions Simulation Parameters -------------------------- Ions are allowed to move Ions dynamics with newton equations the temperature is computed for 96 degrees of freedom ion dynamics with fricp = 0.0000 and greasp = 1.0000 Ionic position (from input) sorted by specie, and converted to real a.u. coordinates Species 1 atoms = 8 mass = 166291.18 (a.u.), 91.22 (amu) rcmax = 0.50 (a.u.) 1.213809 1.737898 10.965958 1.192738 8.573585 10.965958 10.845941 1.737898 10.965958 10.824871 8.573585 10.965958 6.144736 5.117361 5.944101 6.123665 11.953047 5.944101 15.776868 5.117361 5.944101 15.755798 11.953047 5.944101 Species 2 atoms = 24 mass = 58452.74 (a.u.), 32.07 (amu) rcmax = 0.50 (a.u.) 5.985178 1.868822 9.271949 5.964108 8.704509 9.271949 15.617311 1.868822 9.271949 15.596240 8.704509 9.271949 1.347061 5.498368 7.465733 1.325991 12.334055 7.465733 10.979194 5.498368 7.465733 10.958123 12.334055 7.465733 4.435187 1.667525 2.907550 4.414119 8.503212 2.907550 14.067320 1.667525 2.907550 14.046251 8.503212 2.907550 3.263523 4.934666 13.779633 3.242453 11.770354 13.779633 12.895655 4.934666 13.779633 12.874585 11.770354 13.779633 8.295733 1.532916 2.632751 8.274665 8.368603 2.632751 17.927866 1.532916 2.632751 17.906797 8.368603 2.632751 -0.657844 4.929644 14.224560 -0.678914 11.765331 14.224560 8.974289 4.929644 14.224560 8.953218 11.765331 14.224560 Ionic position read from input file All atoms are allowed to move Ionic temperature control via nose thermostat ion dynamics with nose` temperature control: temperature required = 300.00000 (kelvin) NH chain length = 1 active degrees of freedom = 96 time steps per nose osc. = 344 nose` frequency(es) = 6.000 the requested type of NH chains is 0 total number of thermostats used 1 0 0 ionic degrees of freedom for each chain 96 nose` mass(es) for chain 1 = 219357.388 atom i (in sorted order) is assigned to this thermostat : 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Cell Dynamics Parameters (from STDIN) ------------------------------------- internal stress tensor calculated Starting cell generated from CELLDM Volume dynamics with newton equations Volume dynamics: the temperature is not controlled Constant PRESSURE Molecular dynamics: External pressure (GPa) = 0.00 Volume mass = 207697.93 Verbosity: iverbosity = 0 Simulation dimensions initialization ------------------------------------ unit vectors of full simulation cell in real space: in reciprocal space (units 2pi/alat): 1 19.2642 0.0000 0.0000 1.0000 0.0031 0.1278 2 -0.0421 13.6714 0.0000 -0.0000 1.4091 0.0003 3 -4.7906 -0.0074 37.4897 0.0000 -0.0000 0.5139 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 6699 6699 1683 954393 954393 119439 Using Slab Decomposition Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 120 80 216 120 80 216 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 120 80 216 Local number of cell to store the grid ( nrxx ) = 2073600 Number of x-y planes for each processors: | 80, 216 | Using Slab Decomposition Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 120 80 216 120 80 216 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 120 80 216 Local number of cell to store the grid ( nrxx ) = 2073600 Number of x-y planes for each processors: | 80, 216 | Using Slab Decomposition Reciprocal Space Mesh --------------------- Large Mesh Global(ngm_g) MinLocal MaxLocal Average 477197 477197 477197 477197.00 Smooth Mesh Global(ngms_g) MinLocal MaxLocal Average 477197 477197 477197 477197.00 Wave function Mesh Global(ngw_g) MinLocal MaxLocal Average 59720 59720 59720 59720.00 System geometry initialization ------------------------------ ibrav = 14 cell parameters read from input file Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Matrix Multiplication Performances ortho mmul, time for parallel driver = 0.00010 with 1 procs Constraints matrixes will be distributed block like on ortho sub-group = 1* 1 procs Pseudopotentials initialization ------------------------------- 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 5.5973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4.6157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.8063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7361 Specie: 2 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 10.3506 0.0000 0.0000 0.0000 0.0000 0.6749 0.0000 0.0000 0.0000 0.0000 9.5163 0.0000 0.0000 0.0000 0.0000 2.8047 Cell parameters from input file are used in electron mass preconditioning init_tpiba2= 0.10637895 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 = 120 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 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= 1608.53527 formf: vps(g=0)= 0.0008852 rhops(g=0)= -0.0012154 formf: vps(g=0)= 0.0008835 rhops(g=0)= -0.0012132 formf: vps(g=0)= 0.0008788 rhops(g=0)= -0.0012072 formf: vps(g=0)= 0.0008786 rhops(g=0)= -0.0012069 formf: vps(g=0)= 0.0008780 rhops(g=0)= -0.0012061 formf: sum_g vps(g)= 4.7360457 sum_g rhops(g)= -8.6207895 formf: vps(g=0)= -0.0005882 rhops(g=0)= -0.0006077 formf: vps(g=0)= -0.0005873 rhops(g=0)= -0.0006066 formf: vps(g=0)= -0.0005848 rhops(g=0)= -0.0006036 formf: vps(g=0)= -0.0005847 rhops(g=0)= -0.0006034 formf: vps(g=0)= -0.0005844 rhops(g=0)= -0.0006031 formf: sum_g vps(g)= -3.3431274 sum_g rhops(g)= -4.3103947 Delta V(G=0): 0.019075Ry, 0.519067eV formf: eself= 1608.53527 formf: vps(g=0)= 0.0008852 rhops(g=0)= -0.0012154 formf: vps(g=0)= 0.0008835 rhops(g=0)= -0.0012132 formf: vps(g=0)= 0.0008788 rhops(g=0)= -0.0012072 formf: vps(g=0)= 0.0008786 rhops(g=0)= -0.0012069 formf: vps(g=0)= 0.0008780 rhops(g=0)= -0.0012061 formf: sum_g vps(g)= 4.7360457 sum_g rhops(g)= -8.6207895 formf: vps(g=0)= -0.0005882 rhops(g=0)= -0.0006077 formf: vps(g=0)= -0.0005873 rhops(g=0)= -0.0006066 formf: vps(g=0)= -0.0005848 rhops(g=0)= -0.0006036 formf: vps(g=0)= -0.0005847 rhops(g=0)= -0.0006034 formf: vps(g=0)= -0.0005844 rhops(g=0)= -0.0006031 formf: sum_g vps(g)= -3.3431274 sum_g rhops(g)= -4.3103947 Delta V(G=0): 0.019075Ry, 0.519067eV PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 nfi tempp E -T.S-mu.nbsp +K_p #Iter Step 1 0 -626.355763 -626.355763 -626.355755 70 Step 2 0 -626.355840 -626.355840 -626.355764 7 Step 3 1 -626.355993 -626.355993 -626.355781 7 Step 4 2 -626.356222 -626.356222 -626.355806 7 Step 5 4 -626.356525 -626.356525 -626.355839 7 Step 6 6 -626.356903 -626.356903 -626.355880 7 Step 7 9 -626.357354 -626.357354 -626.355928 7 Step 8 12 -626.357877 -626.357877 -626.355984 7 Step 9 15 -626.358471 -626.358471 -626.356045 7 Step 10 19 -626.359134 -626.359134 -626.356113 7 Step 11 24 -626.359864 -626.359864 -626.356185 7 Step 12 28 -626.360659 -626.360659 -626.356262 7 Step 13 34 -626.361518 -626.361518 -626.356342 7 Step 14 39 -626.362437 -626.362437 -626.356426 7 Step 15 45 -626.363416 -626.363416 -626.356512 7 Step 16 51 -626.364450 -626.364450 -626.356600 7 Step 17 58 -626.365538 -626.365538 -626.356688 7 Step 18 65 -626.366676 -626.366676 -626.356776 7 Step 19 72 -626.367862 -626.367862 -626.356862 7 Step 20 79 -626.369091 -626.369091 -626.356946 7 Step 21 87 -626.370362 -626.370362 -626.357027 7 Step 22 95 -626.371671 -626.371671 -626.357103 7 Step 23 104 -626.373015 -626.373015 -626.357175 7 Step 24 112 -626.374390 -626.374390 -626.357241 7 Step 25 121 -626.375794 -626.375794 -626.357301 7 Step 26 130 -626.377223 -626.377223 -626.357354 7 Step 27 139 -626.378674 -626.378674 -626.357400 7 Step 28 149 -626.380143 -626.380143 -626.357437 7 Step 29 158 -626.381625 -626.381625 -626.357464 7 Step 30 168 -626.383119 -626.383119 -626.357482 7 Step 31 178 -626.384622 -626.384622 -626.357489 7 Step 32 188 -626.386129 -626.386129 -626.357486 7 Step 33 198 -626.387636 -626.387636 -626.357472 7 Step 34 208 -626.389143 -626.389143 -626.357447 7 Step 35 218 -626.390643 -626.390643 -626.357409 7 Step 36 228 -626.392135 -626.392135 -626.357360 6 Step 37 238 -626.393616 -626.393616 -626.357298 6 Step 38 249 -626.395082 -626.395082 -626.357223 6 Step 39 259 -626.396531 -626.396531 -626.357137 6 Step 40 269 -626.397961 -626.397961 -626.357039 6 Step 41 279 -626.399369 -626.399369 -626.356930 6 Step 42 289 -626.400750 -626.400750 -626.356808 6 Step 43 298 -626.402102 -626.402102 -626.356673 6 Step 44 308 -626.403425 -626.403425 -626.356529 6 Step 45 318 -626.404715 -626.404715 -626.356372 6 Step 46 327 -626.405971 -626.405971 -626.356206 6 Step 47 336 -626.407192 -626.407192 -626.356032 6 Step 48 345 -626.408375 -626.408375 -626.355848 6 Step 49 354 -626.409519 -626.409519 -626.355658 6 Step 50 362 -626.410624 -626.410624 -626.355462 6 Step 51 371 -626.411685 -626.411685 -626.355259 6 Step 52 379 -626.412701 -626.412701 -626.355049 6 Step 53 387 -626.413672 -626.413672 -626.354834 6 Step 54 394 -626.414596 -626.414596 -626.354615 6 Step 55 401 -626.415473 -626.415473 -626.354393 6 Step 56 408 -626.416299 -626.416299 -626.354168 6 Step 57 415 -626.417075 -626.417075 -626.353941 6 Step 58 421 -626.417803 -626.417803 -626.353715 6 Step 59 427 -626.418483 -626.418483 -626.353493 6 Step 60 433 -626.419110 -626.419110 -626.353272 6 Step 61 438 -626.419685 -626.419685 -626.353053 6 Step 62 443 -626.420208 -626.420208 -626.352840 6 Step 63 447 -626.420681 -626.420681 -626.352634 6 Step 64 451 -626.421099 -626.421099 -626.352432 6 Step 65 455 -626.421463 -626.421463 -626.352236 6 Step 66 458 -626.421774 -626.421774 -626.352048 6 Step 67 461 -626.422028 -626.422028 -626.351865 6 Step 68 464 -626.422225 -626.422225 -626.351688 6 Step 69 466 -626.422365 -626.422365 -626.351519 6 Step 70 467 -626.422447 -626.422447 -626.351355 6 Step 71 468 -626.422474 -626.422474 -626.351202 6 Step 72 469 -626.422447 -626.422447 -626.351059 6 Step 73 469 -626.422363 -626.422363 -626.350924 6 Step 74 469 -626.422220 -626.422220 -626.350796 6 Step 75 469 -626.422019 -626.422019 -626.350674 6 Step 76 468 -626.421762 -626.421762 -626.350562 6 Step 77 467 -626.421452 -626.421452 -626.350461 6 Step 78 465 -626.421087 -626.421087 -626.350368 6 Step 79 463 -626.420666 -626.420666 -626.350282 6 Step 80 460 -626.420196 -626.420196 -626.350208 6 Step 81 457 -626.419677 -626.419677 -626.350146 6 Step 82 454 -626.419104 -626.419104 -626.350089 6 Step 83 450 -626.418482 -626.418482 -626.350039 6 Step 84 446 -626.417812 -626.417812 -626.349998 6 Step 85 441 -626.417093 -626.417093 -626.349962 6 Step 86 436 -626.416328 -626.416328 -626.349931 6 Step 87 431 -626.415520 -626.415520 -626.349905 6 Step 88 426 -626.414669 -626.414669 -626.349883 6 Step 89 420 -626.413777 -626.413777 -626.349866 6 Step 90 414 -626.412850 -626.412850 -626.349854 6 Step 91 408 -626.411888 -626.411888 -626.349846 6 Step 92 401 -626.410891 -626.410891 -626.349839 6 Step 93 394 -626.409865 -626.409865 -626.349835 6 Step 94 388 -626.408819 -626.408819 -626.349839 7 Step 95 380 -626.407749 -626.407749 -626.349846 7 Step 96 373 -626.406655 -626.406655 -626.349852 7 Step 97 366 -626.405539 -626.405539 -626.349855 7 Step 98 358 -626.404406 -626.404406 -626.349857 7 Step 99 351 -626.403256 -626.403256 -626.349855 7 NOTE: eigenvalues are not computed without ortho nfi tempp E -T.S-mu.nbsp +K_p #Iter Step 100 343 -626.402093 -626.402093 -626.349849 7 writing restart file (with schema): ./300_50.save/ restart : 0.10s CPU 0.53s WALL ( 1 calls) Step 101 336 -626.400920 -626.400920 -626.349840 6 Step 102 328 -626.399741 -626.399741 -626.349827 7 Step 103 320 -626.398555 -626.398555 -626.349808 7 Step 104 313 -626.397367 -626.397367 -626.349782 7 Step 105 305 -626.396178 -626.396178 -626.349747 7 Step 106 297 -626.394995 -626.394995 -626.349708 7 Step 107 290 -626.393820 -626.393820 -626.349665 7 Step 108 283 -626.392653 -626.392653 -626.349614 7 Step 109 275 -626.391495 -626.391495 -626.349552 7 Step 110 268 -626.390354 -626.390354 -626.349487 7 Step 111 261 -626.389231 -626.389231 -626.349414 7 Step 112 255 -626.388130 -626.388130 -626.349337 7 Step 113 248 -626.387048 -626.387048 -626.349250 7 Step 114 242 -626.385986 -626.385986 -626.349152 7 Step 115 236 -626.384945 -626.384945 -626.349044 7 Step 116 230 -626.383938 -626.383938 -626.348934 7 Step 117 224 -626.382966 -626.382966 -626.348823 7 Step 118 219 -626.382023 -626.382023 -626.348703 7 Step 119 214 -626.381110 -626.381110 -626.348573 7 Step 120 209 -626.380229 -626.380229 -626.348434 7 Step 121 204 -626.379380 -626.379380 -626.348286 7 Step 122 200 -626.378564 -626.378564 -626.348128 7 Step 123 196 -626.377784 -626.377784 -626.347962 7 Step 124 192 -626.377040 -626.377040 -626.347788 7 Step 125 188 -626.376333 -626.376333 -626.347606 7 Step 126 185 -626.375663 -626.375663 -626.347415 7 Step 127 182 -626.375030 -626.375030 -626.347216 7 Step 128 180 -626.374434 -626.374434 -626.347008 7 Step 129 178 -626.373876 -626.373876 -626.346791 7 Step 130 176 -626.373354 -626.373354 -626.346565 7 Step 131 174 -626.372868 -626.372868 -626.346330 7 Step 132 173 -626.372420 -626.372420 -626.346087 7 Step 133 172 -626.372008 -626.372008 -626.345836 7 Step 134 171 -626.371635 -626.371635 -626.345579 7 Step 135 170 -626.371300 -626.371300 -626.345316 7 Step 136 170 -626.371001 -626.371001 -626.345047 7 Step 137 170 -626.370735 -626.370735 -626.344769 7 Step 138 171 -626.370500 -626.370500 -626.344480 7 Step 139 171 -626.370295 -626.370295 -626.344181 7 Step 140 172 -626.370119 -626.370119 -626.343872 7 Step 141 173 -626.369973 -626.369973 -626.343555 7 Step 142 175 -626.369855 -626.369855 -626.343230 7 Step 143 176 -626.369764 -626.369764 -626.342897 7 Step 144 178 -626.369697 -626.369697 -626.342554 7 Step 145 180 -626.369655 -626.369655 -626.342202 7 Step 146 182 -626.369636 -626.369636 -626.341844 7 Step 147 185 -626.369637 -626.369637 -626.341475 7 Step 148 187 -626.369657 -626.369657 -626.341098 7 Step 149 190 -626.369695 -626.369695 -626.340711 7 Step 150 193 -626.369749 -626.369749 -626.340317 7 Step 151 196 -626.369818 -626.369818 -626.339915 7 Step 152 199 -626.369902 -626.369902 -626.339507 7 Step 153 203 -626.369998 -626.369998 -626.339091 7 Step 154 206 -626.370104 -626.370104 -626.338667 7 Step 155 210 -626.370218 -626.370218 -626.338235 7 Step 156 214 -626.370339 -626.370339 -626.337795 7 cg_sub: missed minimum, case 1, iteration 6 Step 157 217 -626.370468 -626.370468 -626.337351 7 Step 158 221 -626.370599 -626.370599 -626.336898 7 Step 159 225 -626.370730 -626.370730 -626.336435 7 Step 160 229 -626.370863 -626.370863 -626.335967 7 Step 161 233 -626.370996 -626.370996 -626.335494 7 Step 162 237 -626.371130 -626.371130 -626.335016 7 Step 163 241 -626.371263 -626.371263 -626.334533 7 Step 164 245 -626.371391 -626.371391 -626.334045 7 Step 165 249 -626.371515 -626.371515 -626.333553 7 Step 166 253 -626.371633 -626.371633 -626.333056 7 Step 167 257 -626.371742 -626.371742 -626.332551 7 Step 168 261 -626.371842 -626.371842 -626.332040 7 Step 169 265 -626.371932 -626.371932 -626.331525 7 Step 170 269 -626.372010 -626.372010 -626.331003 7 Step 171 273 -626.372079 -626.372079 -626.330478 7 Step 172 277 -626.372141 -626.372141 -626.329953 7 Step 173 281 -626.372195 -626.372195 -626.329427 7 Step 174 285 -626.372239 -626.372239 -626.328900 7 Step 175 288 -626.372276 -626.372276 -626.328374 7 Step 176 292 -626.372303 -626.372303 -626.327846 7 Step 177 296 -626.372319 -626.372319 -626.327316 7 Step 178 299 -626.372323 -626.372323 -626.326783 7 Step 179 303 -626.372316 -626.372316 -626.326249 7 Step 180 306 -626.372299 -626.372299 -626.325713 7 Step 181 309 -626.372276 -626.372276 -626.325178 7 Step 182 313 -626.372245 -626.372245 -626.324644 7 Step 183 316 -626.372207 -626.372207 -626.324111 7 Step 184 319 -626.372164 -626.372164 -626.323579 7 Step 185 322 -626.372114 -626.372114 -626.323047 7 Step 186 325 -626.372061 -626.372061 -626.322517 7 Step 187 329 -626.372006 -626.372006 -626.321989 7 Step 188 332 -626.371949 -626.371949 -626.321464 7 Step 189 335 -626.371890 -626.371890 -626.320939 7 Step 190 338 -626.371830 -626.371830 -626.320416 7 Step 191 341 -626.371771 -626.371771 -626.319895 7 Step 192 344 -626.371715 -626.371715 -626.319377 7 Step 193 347 -626.371663 -626.371663 -626.318862 7 Step 194 350 -626.371617 -626.371617 -626.318351 7 Step 195 353 -626.371577 -626.371577 -626.317844 7 Step 196 356 -626.371544 -626.371544 -626.317340 7 Step 197 359 -626.371520 -626.371520 -626.316841 7 Step 198 362 -626.371506 -626.371506 -626.316347 7 Step 199 366 -626.371503 -626.371503 -626.315858 7 NOTE: eigenvalues are not computed without ortho nfi tempp E -T.S-mu.nbsp +K_p #Iter Step 200 369 -626.371513 -626.371513 -626.315376 7 writing restart file (with schema): ./300_50.save/ restart : 0.20s CPU 1.16s WALL ( 2 calls) Step 201 372 -626.371540 -626.371540 -626.314903 6 Step 202 375 -626.371578 -626.371578 -626.314436 7 Step 203 379 -626.371631 -626.371631 -626.313974 7 Step 204 382 -626.371697 -626.371697 -626.313519 7 Step 205 386 -626.371778 -626.371778 -626.313069 7 Step 206 389 -626.371872 -626.371872 -626.312625 7 Step 207 393 -626.371981 -626.371981 -626.312187 7 Step 208 397 -626.372104 -626.372104 -626.311756 7 Step 209 400 -626.372242 -626.372242 -626.311334 7