Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:39:52 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 Serial multi-threaded version, running on 4 processor cores Dumping input parameters Reading input from sio2-us-lda-4.in Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to bohr Job Title: MD Simulation Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/O.pz-rrkjus.UPF file type is UPF v.1 file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Reading pseudopotential for specie # 2 from file : /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF file type is UPF v.1 Main Simulation Parameters (from input) --------------------------------------- Restart Mode = 0 reset_counters Number of MD Steps = 100 Print out every 10 MD Steps Reads from unit = 93 Writes to unit = 94 MD Simulation time step = 12.00 Electronic fictitious mass (emass) = 700.00 emass cut-off = 3.00 Simulation Cell Parameters (from input) external pressure = 1.00 [KBar] wmass (calculated) = 49868.25 [AU] ibrav = 8 alat = 9.28990000 a1 = 9.28990000 0.00000000 0.00000000 a2 = 0.00000000 16.09066419 0.00000000 a3 = 0.00000000 0.00000000 10.21470954 b1 = 0.10764379 0.00000000 0.00000000 b2 = 0.00000000 0.06214784 0.00000000 b3 = 0.00000000 0.00000000 0.09789804 omega = 1526.90153773 Energy Cut-offs --------------- Ecutwfc = 20.0 Ry, Ecutrho = 150.0 Ry, Ecuts = 80.0 Ry Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2 modified kinetic energy functional, with parameters: ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00 NOTA BENE: refg, mmx = 0.050000 6000 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.10E-08, max = 30 Electron dynamics with newton equations Electron dynamics : the temperature is not controlled Electronic states ----------------- Number of Electrons= 96, of States = 48 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 Exchange and correlations functionals ------------------------------------- Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Ions Simulation Parameters -------------------------- Ions are allowed to move Ions dynamics with newton equations the temperature is computed for 54 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 = 12 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.) 3.188294 14.832370 1.228830 7.832315 6.787040 1.228830 2.074435 5.995380 4.737583 6.720314 14.042319 4.737583 3.963071 11.269898 7.878606 8.608021 3.222959 7.878606 3.963071 4.819153 9.146251 8.608021 12.864483 9.146251 3.187365 1.256681 5.580296 7.833244 9.302011 5.580296 2.075364 10.092062 2.073586 6.719385 2.046732 2.073586 Species 2 atoms = 6 mass = 51040.88 (a.u.), 28.00 (amu) rcmax = 1.00 (a.u.) 0.288916 8.045330 3.404563 4.933866 0.000000 3.404563 2.133890 12.277174 -0.041880 6.778840 4.231844 -0.041880 2.133890 3.813486 6.852027 6.778840 11.858816 6.852027 Ionic position will be re-read from restart 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 = 54 time steps per nose osc. = 516 nose` frequency(es) = 6.667 the requested type of NH chains is 0 total number of thermostats used 1 0 0 ionic degrees of freedom for each chain 54 nose` mass(es) for chain 1 = 99946.828 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 Cell Dynamics Parameters (from STDIN) ------------------------------------- internal stress tensor calculated Starting cell generated from CELLDM Cell parameters will be re-read from restart file Volume dynamics with newton equations cell parameters dynamics with nose` temp. control Constant PRESSURE Molecular dynamics: External pressure (GPa) = 0.10 Volume mass = 49868.25 cell dynamics with nose` temperature control: Kinetic energy required = 300.00000 (Kelvin) time steps per nose osc. = 400 nose` frequency = 8.607 (THz) nose` mass(es) = 9993.391 Verbosity: iverbosity = 1 Simulation dimensions initialization ------------------------------------ unit vectors of full simulation cell in real space: in reciprocal space (units 2pi/alat): 1 9.2899 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 16.0907 0.0000 0.0000 0.5773 0.0000 3 0.0000 0.0000 10.2147 0.0000 0.0000 0.9095 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1783 951 239 47285 18431 2305 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 40 64 40 40 64 40 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 64 40 Local number of cell to store the grid ( nrxx ) = 102400 Number of x-y planes for each processors: nr3l = 40 Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 27 45 30 27 45 30 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 45 30 Local number of cell to store the grid ( nrxx ) = 36450 Number of x-y planes for each processors: nr3sl = 30 Small Box Real Mesh ------------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 24 24 24 24 24 24 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24 Local number of cell to store the grid ( nrxx ) = 13824 unit vectors of box grid cell in real space: in reciprocal space: 5.5739 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 6.0340 0.0000 0.0000 0.9238 0.0000 0.0000 0.0000 6.1288 0.0000 0.0000 0.9095 Reciprocal Space Mesh --------------------- Large Mesh Global(ngm_g) MinLocal MaxLocal Average 23643 23643 23643 23643.00 Smooth Mesh Global(ngms_g) MinLocal MaxLocal Average 9216 9216 9216 9216.00 Wave function Mesh Global(ngw_g) MinLocal MaxLocal Average 1153 1153 1153 1153.00 Small box Mesh ngb = 3183 not distributed to processors System geometry initialization ------------------------------ cell parameters read from restart file ibrav = 8 cell parameters cell at current step : h(t) 9.40994 -0.00002 -0.00009 -0.00003 16.06186 -0.07667 -0.00010 -0.04883 9.50623 cell at previous step : h(t-dt) 9.41021 -0.00002 -0.00009 -0.00002 16.06227 -0.07512 -0.00010 -0.04785 9.51346 unit vectors of box grid cell in real space: in reciprocal space: 5.6460 -0.0000 -0.0001 1.0000 0.0000 0.0000 -0.0000 6.0232 -0.0183 0.0000 0.9374 0.0076 -0.0001 -0.0460 5.7037 0.0000 0.0030 0.9899 Pseudopotentials initialization ------------------------------- nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3183 1 865 3 qqq -0.0987 0.4865 0.0000 0.0000 0.4865 -2.1787 0.0000 0.0000 0.0000 0.0000 0.2330 0.2950 0.0000 0.0000 0.2950 0.3737 Common initialization Specie: 1 1 indv= 1 ang. mom= 0 2 indv= 2 ang. mom= 0 3 indv= 3 ang. mom= 1 4 indv= 3 ang. mom= 1 5 indv= 3 ang. mom= 1 6 indv= 4 ang. mom= 1 7 indv= 4 ang. mom= 1 8 indv= 4 ang. mom= 1 dion 0.4817 -1.2813 0.0000 0.0000 -1.2813 2.3075 0.0000 0.0000 0.0000 0.0000 0.6338 0.8752 0.0000 0.0000 0.8752 1.2039 Specie: 2 1 indv= 1 ang. mom= 0 2 indv= 2 ang. mom= 1 3 indv= 2 ang. mom= 1 4 indv= 2 ang. mom= 1 dion 0.7619 0.0000 0.0000 1.8417 Cell parameters from input file are used in electron mass preconditioning init_tpiba2= 0.45744371 Short Legend and Physical Units in the Output --------------------------------------------- NFI [int] - step index EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics TEMPH [K] - Temperature of the fictitious cell dynamics TEMP [K] - Ionic temperature ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian) ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V ) ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian reading restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/sio2_93.save restart file read in 0.026 sec. formf: eself= 210.64152 formf: vps(g=0)= -0.0105484 rhops(g=0)= -0.0041761 formf: sum_g vps(g)= -2.2953730 sum_g rhops(g)= -0.5408494 formf: vps(g=0)= -0.0104575 rhops(g=0)= -0.0027841 formf: sum_g vps(g)= -2.3756620 sum_g rhops(g)= -0.3605663 Delta V(G=0): 0.209914Ry, 5.712037eV formf: eself= 210.64152 formf: vps(g=0)= -0.0105484 rhops(g=0)= -0.0041761 formf: sum_g vps(g)= -2.2953730 sum_g rhops(g)= -0.5408494 formf: vps(g=0)= -0.0104575 rhops(g=0)= -0.0027841 formf: sum_g vps(g)= -2.3756620 sum_g rhops(g)= -0.3605663 Delta V(G=0): 0.209914Ry, 5.712037eV unit vectors of box grid cell in real space: in reciprocal space: 5.6458 -0.0000 -0.0001 1.0000 0.0000 0.0000 -0.0000 6.0230 -0.0187 0.0000 0.9374 0.0077 -0.0001 -0.0469 5.6997 0.0000 0.0031 0.9906 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1 0.001911791216622 641.4 162.45 -212.032996156866 -212.028112752425 -212.005082003343 -211.977080624880 0.0025 0.9693 -0.0005 -0.3323 unit vectors of box grid cell in real space: in reciprocal space: 5.6455 -0.0000 -0.0001 1.0000 0.0000 0.0000 -0.0000 6.0229 -0.0191 0.0000 0.9374 0.0079 -0.0001 -0.0479 5.6957 0.0000 0.0031 0.9912 2 0.001911771027531 590.4 164.00 -212.032976785580 -212.028097171332 -212.005660509079 -211.977343273440 0.0025 0.9989 -0.0005 -0.3382 unit vectors of box grid cell in real space: in reciprocal space: 5.6453 -0.0000 -0.0001 1.0000 0.0000 0.0000 -0.0000 6.0227 -0.0194 0.0000 0.9374 0.0080 -0.0001 -0.0489 5.6919 0.0000 0.0032 0.9918 3 0.001906256903623 559.7 165.46 -212.032939285035 -212.028063384725 -212.005939575553 -211.977347017754 0.0025 1.0288 -0.0005 -0.3441 unit vectors of box grid cell in real space: in reciprocal space: 5.6450 -0.0001 -0.0001 1.0000 0.0000 0.0000 -0.0000 6.0226 -0.0198 0.0000 0.9373 0.0082 -0.0001 -0.0498 5.6882 0.0000 0.0033 0.9924 4 0.001898367194545 530.0 166.84 -212.032883856189 -212.028011592415 -212.006192953131 -211.977354085435 0.0025 1.0588 -0.0005 -0.3501 unit vectors of box grid cell in real space: in reciprocal space: 5.6447 -0.0001 -0.0001 1.0000 0.0000 0.0000 -0.0000 6.0224 -0.0202 0.0000 0.9373 0.0084 -0.0001 -0.0508 5.6846 0.0000 0.0033 0.9930 5 0.001891429249869 501.3 168.16 -212.032810956025 -212.027942251172 -212.006420148003 -211.977360320547 0.0025 1.0891 -0.0005 -0.3561 unit vectors of box grid cell in real space: in reciprocal space: 5.6443 -0.0001 -0.0001 1.0000 0.0000 0.0000 -0.0000 6.0223 -0.0206 0.0000 0.9373 0.0085 -0.0001 -0.0518 5.6811 0.0000 0.0034 0.9936 6 0.001887983713305 473.4 169.41 -212.032720688351 -212.027855463566 -212.006623610038 -211.977365309933 0.0025 1.1195 -0.0005 -0.3622 unit vectors of box grid cell in real space: in reciprocal space: 5.6439 -0.0001 -0.0001 1.0000 0.0000 0.0000 -0.0000 6.0222 -0.0210 0.0000 0.9372 0.0087 -0.0001 -0.0528 5.6777 0.0000 0.0035 0.9941 7 0.001889108297906 446.4 170.58 -212.032617212933 -212.027755387863 -212.006807818947 -211.977372132481 0.0026 1.1500 -0.0005 -0.3682 unit vectors of box grid cell in real space: in reciprocal space: 5.6435 -0.0001 -0.0001 1.0000 0.0000 0.0000 -0.0000 6.0220 -0.0214 0.0000 0.9372 0.0089 -0.0001 -0.0539 5.6745 0.0000 0.0035 0.9946 8 0.001893589283872 420.5 171.66 -212.032495066328 -212.027636559719 -212.006965449883 -211.977374185830 0.0026 1.1807 -0.0005 -0.3743 unit vectors of box grid cell in real space: in reciprocal space: 5.6431 -0.0001 -0.0001 1.0000 0.0000 0.0000 -0.0000 6.0219 -0.0218 0.0000 0.9371 0.0091 -0.0001 -0.0549 5.6714 0.0000 0.0036 0.9950 9 0.001898134814211 396.0 172.65 -212.032359823729 -212.027504554604 -212.007098755924 -211.977376263364 0.0026 1.2116 -0.0005 -0.3804 unit vectors of box grid cell in real space: in reciprocal space: 5.6426 -0.0001 -0.0001 1.0000 0.0000 0.0000 -0.0000 6.0217 -0.0222 0.0000 0.9371 0.0092 -0.0001 -0.0559 5.6684 0.0000 0.0037 0.9955 10 0.001899249727633 373.0 173.55 -212.032208790014 -212.027356678826 -212.007201717230 -211.977374854831 0.0026 1.2425 -0.0005 -0.3866 unit vectors of box grid cell in real space: in reciprocal space: 5.6421 -0.0001 -0.0001 1.0000 0.0000 0.0000 -0.0000 6.0216 -0.0227 0.0000 0.9370 0.0094 -0.0001 -0.0570 5.6656 0.0000 0.0037 0.9959 11 0.001895211387393 351.6 174.38 -212.032047666971 -212.027198636222 -212.007278305494 -211.977374554076 0.0026 1.2736 -0.0005 -0.3928 unit vectors of box grid cell in real space: in reciprocal space: 5.6415 -0.0001 -0.0001 1.0000 0.0000 0.0000 -0.0000 6.0215 -0.0231 0.0000 0.9369 0.0096 -0.0001 -0.0581 5.6628 0.0000 0.0038 0.9963 12 0.001886688971101 331.5 175.16 -212.031877942699 -212.027031916806 -212.007330797307 -211.977375891701 0.0026 1.3048 -0.0005 -0.3990 unit vectors of box grid cell in real space: in reciprocal space: 5.6410 -0.0001 -0.0001 1.0000 0.0000 0.0000 -0.0001 6.0213 -0.0235 0.0000 0.9369 0.0098 -0.0001 -0.0591 5.6602 0.0000 0.0039 0.9967 13 0.001876280478568 312.7 175.88 -212.031698817756 -212.026855722373 -212.007361379419 -211.977377489146 0.0026 1.3361 -0.0005 -0.4053 unit vectors of box grid cell in real space: in reciprocal space: 5.6404 -0.0001 -0.0001 1.0000 0.0000 0.0000 -0.0001 6.0212 -0.0239 0.0000 0.9368 0.0100 -0.0001 -0.0602 5.6576 0.0000 0.0040 0.9970 14 0.001867429401707 294.9 176.52 -212.031509888113 -212.026669649347 -212.007373295079 -211.977378289972 0.0026 1.3675 -0.0005 -0.4116 unit vectors of box grid cell in real space: in reciprocal space: 5.6398 -0.0001 -0.0001 1.0000 0.0000 0.0000 -0.0001 6.0211 -0.0244 0.0000 0.9367 0.0102 -0.0001 -0.0614 5.6552 0.0000 0.0040 0.9973 15 0.001862638418414 278.1 177.08 -212.031312604582 -212.026475148549 -212.007370335275 -211.977378774051 0.0026 1.3989 -0.0005 -0.4179 unit vectors of box grid cell in real space: in reciprocal space: 5.6392 -0.0002 -0.0001 1.0000 0.0000 0.0000 -0.0001 6.0209 -0.0248 0.0000 0.9366 0.0104 -0.0001 -0.0625 5.6529 0.0000 0.0041 0.9976 16 0.001861769316312 262.4 177.54 -212.031105535532 -212.026270788472 -212.007350832813 -211.977376572962 0.0026 1.4304 -0.0005 -0.4242 unit vectors of box grid cell in real space: in reciprocal space: 5.6385 -0.0002 -0.0001 1.0000 0.0000 0.0000 -0.0001 6.0208 -0.0253 0.0000 0.9365 0.0105 -0.0001 -0.0636 5.6507 0.0000 0.0042 0.9979 17 0.001862058187495 247.8 177.92 -212.030893206926 -212.026061095811 -212.007316836319 -211.977375582256 0.0026 1.4620 -0.0005 -0.4306 unit vectors of box grid cell in real space: in reciprocal space: 5.6378 -0.0002 -0.0001 1.0000 0.0000 0.0000 -0.0001 6.0207 -0.0257 0.0000 0.9365 0.0107 -0.0001 -0.0648 5.6486 0.0000 0.0043 0.9981 18 0.001860120005194 234.4 178.23 -212.030680415232 -212.025850868531 -212.007270224451 -211.977380076940 0.0026 1.4937 -0.0005 -0.4370 unit vectors of box grid cell in real space: in reciprocal space: 5.6371 -0.0002 -0.0001 1.0000 0.0000 0.0000 -0.0001 6.0205 -0.0262 0.0000 0.9364 0.0109 -0.0001 -0.0659 5.6466 0.0000 0.0043 0.9984 19 0.001854246753819 222.3 178.51 -212.030459306751 -212.025632255004 -212.007201822605 -211.977381573835 0.0026 1.5254 -0.0005 -0.4434 unit vectors of box grid cell in real space: in reciprocal space: 5.6364 -0.0002 -0.0001 1.0000 0.0000 0.0000 -0.0001 6.0204 -0.0266 0.0000 0.9363 0.0111 -0.0001 -0.0671 5.6447 0.0000 0.0044 0.9986 20 0.001845334324728 211.2 178.73 -212.030233445689 -212.025408821675 -212.007116512683 -211.977383066087 0.0026 1.5571 -0.0005 -0.4499 unit vectors of box grid cell in real space: in reciprocal space: 5.6356 -0.0002 -0.0001 1.0000 0.0000 0.0000 -0.0001 6.0203 -0.0271 0.0000 0.9362 0.0113 -0.0001 -0.0683 5.6429 0.0000 0.0045 0.9988 21 0.001836167272738 201.2 178.89 -212.030001726366 -212.025179464830 -212.007016492956 -211.977383034663 0.0026 1.5889 -0.0005 -0.4564 unit vectors of box grid cell in real space: in reciprocal space: 5.6348 -0.0002 -0.0001 1.0000 0.0000 0.0000 -0.0001 6.0201 -0.0276 0.0000 0.9360 0.0115 -0.0001 -0.0695 5.6412 0.0000 0.0046 0.9989 22 0.001829676198454 192.0 178.97 -212.029766791198 -212.024946828313 -212.006907673473 -211.977383598450 0.0027 1.6207 -0.0005 -0.4629 unit vectors of box grid cell in real space: in reciprocal space: 5.6340 -0.0002 -0.0001 1.0000 0.0000 0.0000 -0.0001 6.0200 -0.0280 0.0000 0.9359 0.0117 -0.0001 -0.0707 5.6396 0.0000 0.0047 0.9991 23 0.001827021903638 183.6 178.97 -212.029529249853 -212.024711522707 -212.006791877335 -211.977384622763 0.0027 1.6525 -0.0005 -0.4695 unit vectors of box grid cell in real space: in reciprocal space: 5.6332 -0.0002 -0.0001 1.0000 0.0000 0.0000 -0.0001 6.0199 -0.0285 0.0000 0.9358 0.0119 -0.0001 -0.0719 5.6381 0.0000 0.0047 0.9992 24 0.001826604043740 176.1 178.90 -212.029289550830 -212.024473997200 -212.006668089116 -211.977385939634 0.0027 1.6844 -0.0006 -0.4761 unit vectors of box grid cell in real space: in reciprocal space: 5.6323 -0.0002 -0.0001 1.0000 0.0000 0.0000 -0.0001 6.0198 -0.0290 0.0000 0.9357 0.0121 -0.0001 -0.0732 5.6366 0.0000 0.0048 0.9993 25 0.001825011646128 169.3 178.80 -212.029041026037 -212.024227584573 -212.006526717413 -211.977380638412 0.0027 1.7163 -0.0006 -0.4827 unit vectors of box grid cell in real space: in reciprocal space: 5.6315 -0.0002 -0.0001 1.0000 0.0000 0.0000 -0.0001 6.0196 -0.0295 0.0000 0.9356 0.0124 -0.0001 -0.0744 5.6353 0.0000 0.0049 0.9994 26 0.001819556334983 163.4 178.68 -212.028780608999 -212.023969219743 -212.006362530422 -211.977365451074 0.0027 1.7482 -0.0006 -0.4893 unit vectors of box grid cell in real space: in reciprocal space: 5.6306 -0.0002 -0.0001 1.0000 0.0000 0.0000 -0.0001 6.0195 -0.0300 0.0000 0.9355 0.0126 -0.0001 -0.0757 5.6341 0.0000 0.0050 0.9995 27 0.001810379934206 158.3 178.55 -212.028532151778 -212.023722756781 -212.006199832904 -211.977363812427 0.0027 1.7801 -0.0006 -0.4960 unit vectors of box grid cell in real space: in reciprocal space: 5.6297 -0.0002 -0.0001 1.0000 0.0000 0.0000 -0.0001 6.0194 -0.0305 0.0000 0.9353 0.0128 -0.0001 -0.0770 5.6329 0.0000 0.0051 0.9995 28 0.001800033241024 154.0 178.38 -212.028284299568 -212.023476843303 -212.006030136878 -211.977363956334 0.0027 1.8120 -0.0006 -0.5027 unit vectors of box grid cell in real space: in reciprocal space: 5.6288 -0.0002 -0.0002 1.0000 0.0000 0.0000 -0.0001 6.0192 -0.0310 0.0000 0.9352 0.0130 -0.0001 -0.0783 5.6318 0.0000 0.0051 0.9995 29 0.001791405166862 150.4 178.14 -212.028036914254 -212.023231343585 -212.005856693060 -211.977365539543 0.0027 1.8439 -0.0006 -0.5094 unit vectors of box grid cell in real space: in reciprocal space: 5.6278 -0.0002 -0.0002 1.0000 0.0000 0.0000 -0.0001 6.0191 -0.0315 0.0000 0.9351 0.0132 -0.0001 -0.0796 5.6308 0.0000 0.0052 0.9995 30 0.001786055204546 147.4 177.83 -212.027789115982 -212.022985379704 -212.005680586161 -211.977367432860 0.0027 1.8759 -0.0006 -0.5162 unit vectors of box grid cell in real space: in reciprocal space: 5.6269 -0.0002 -0.0002 1.0000 0.0000 0.0000 -0.0001 6.0190 -0.0320 0.0000 0.9349 0.0134 -0.0002 -0.0809 5.6299 0.0000 0.0053 0.9995 31 0.001783266146629 144.9 177.46 -212.027540093171 -212.022738141360 -212.005500374590 -211.977368328605 0.0027 1.9078 -0.0006 -0.5230 unit vectors of box grid cell in real space: in reciprocal space: 5.6259 -0.0002 -0.0002 1.0000 0.0000 0.0000 -0.0001 6.0188 -0.0325 0.0000 0.9348 0.0137 -0.0002 -0.0822 5.6290 0.0000 0.0054 0.9995 32 0.001780394785668 142.9 177.07 -212.027289654588 -212.022489438122 -212.005313527322 -211.977367826954 0.0027 1.9397 -0.0006 -0.5298 unit vectors of box grid cell in real space: in reciprocal space: 5.6249 -0.0002 -0.0002 1.0000 0.0000 0.0000 -0.0001 6.0187 -0.0331 0.0000 0.9346 0.0139 -0.0002 -0.0836 5.6283 0.0000 0.0055 0.9995 33 0.001774717309129 141.4 176.68 -212.027038820518 -212.022240291071 -212.005118995925 -211.977367138996 0.0027 1.9717 -0.0006 -0.5367 unit vectors of box grid cell in real space: in reciprocal space: 5.6239 -0.0002 -0.0002 1.0000 0.0000 0.0000 -0.0001 6.0185 -0.0336 0.0000 0.9345 0.0141 -0.0002 -0.0849 5.6275 0.0000 0.0056 0.9994 34 0.001765657677300 140.4 176.29 -212.026787876111 -212.021990986610 -212.004916923622 -211.977366533749 0.0027 2.0036 -0.0006 -0.5436 unit vectors of box grid cell in real space: in reciprocal space: 5.6228 -0.0002 -0.0002 1.0000 0.0000 0.0000 -0.0001 6.0184 -0.0341 0.0000 0.9344 0.0143 -0.0002 -0.0863 5.6269 0.0000 0.0057 0.9994 35 0.001755260258210 139.9 175.87 -212.026536534377 -212.021741239678 -212.004709158601 -211.977365354271 0.0027 2.0355 -0.0006 -0.5505 unit vectors of box grid cell in real space: in reciprocal space: 5.6218 -0.0002 -0.0002 1.0000 0.0000 0.0000 -0.0001 6.0182 -0.0347 0.0000 0.9342 0.0146 -0.0002 -0.0877 5.6263 0.0000 0.0058 0.9993 36 0.001746242627053 140.0 175.41 -212.026278392908 -212.021484650280 -212.004492270622 -211.977356981097 0.0027 2.0674 -0.0006 -0.5574 unit vectors of box grid cell in real space: in reciprocal space: 5.6207 -0.0002 -0.0002 1.0000 0.0000 0.0000 -0.0001 6.0181 -0.0352 0.0000 0.9341 0.0148 -0.0002 -0.0891 5.6258 0.0000 0.0058 0.9992 37 0.001740078291175 140.4 174.87 -212.026031844243 -212.021239613370 -212.004286683073 -211.977359905589 0.0027 2.0993 -0.0006 -0.5644 unit vectors of box grid cell in real space: in reciprocal space: 5.6196 -0.0002 -0.0002 1.0000 0.0000 0.0000 -0.0001 6.0179 -0.0358 0.0000 0.9339 0.0150 -0.0002 -0.0905 5.6254 0.0000 0.0059 0.9991 38 0.001736331528423 141.1 174.29 -212.025785556671 -212.020994799123 -212.004080931647 -211.977362686382 0.0027 2.1312 -0.0006 -0.5714 unit vectors of box grid cell in real space: in reciprocal space: 5.6185 -0.0002 -0.0002 1.0000 0.0000 0.0000 -0.0001 6.0177 -0.0363 0.0000 0.9338 0.0153 -0.0002 -0.0919 5.6250 0.0000 0.0060 0.9989 39 0.001732974111116 142.2 173.69 -212.025539124987 -212.020749803504 -212.003872670425 -211.977364659018 0.0027 2.1631 -0.0006 -0.5785 unit vectors of box grid cell in real space: in reciprocal space: 5.6174 -0.0002 -0.0002 1.0000 0.0000 0.0000 -0.0001 6.0176 -0.0369 0.0000 0.9336 0.0155 -0.0002 -0.0934 5.6247 0.0000 0.0061 0.9988 40 0.001727660309837 143.5 173.09 -212.025290103041 -212.020502181045 -212.003657563491 -211.977363545617 0.0027 2.1950 -0.0006 -0.5855 unit vectors of box grid cell in real space: in reciprocal space: 5.6163 -0.0002 -0.0002 1.0000 0.0000 0.0000 -0.0001 6.0174 -0.0374 0.0000 0.9334 0.0157 -0.0002 -0.0948 5.6244 0.0000 0.0062 0.9987 41 0.001719449092069 145.0 172.51 -212.025038484158 -212.020251925778 -212.003435351581 -211.977359769359 0.0027 2.2268 -0.0006 -0.5926 unit vectors of box grid cell in real space: in reciprocal space: 5.6152 -0.0002 -0.0002 1.0000 0.0000 0.0000 -0.0001 6.0172 -0.0380 0.0000 0.9333 0.0160 -0.0002 -0.0963 5.6242 0.0000 0.0063 0.9985 42 0.001709722134744 146.9 171.90 -212.024786195337 -212.020000965912 -212.003209629472 -211.977355281816 0.0027 2.2587 -0.0006 -0.5998 unit vectors of box grid cell in real space: in reciprocal space: 5.6140 -0.0001 -0.0002 1.0000 0.0000 0.0000 -0.0001 6.0170 -0.0386 0.0000 0.9331 0.0162 -0.0002 -0.0978 5.6241 0.0000 0.0064 0.9983 43 0.001701017121105 149.0 171.26 -212.024534554154 -212.019750620880 -212.002984214111 -211.977351084083 0.0027 2.2905 -0.0006 -0.6069 unit vectors of box grid cell in real space: in reciprocal space: 5.6129 -0.0001 -0.0002 1.0000 0.0000 0.0000 -0.0001 6.0169 -0.0392 0.0000 0.9330 0.0165 -0.0002 -0.0993 5.6240 0.0000 0.0065 0.9981 44 0.001694771948304 151.4 170.56 -212.024282737624 -212.019500069920 -212.002759949821 -211.977346299411 0.0027 2.3223 -0.0006 -0.6141 unit vectors of box grid cell in real space: in reciprocal space: 5.6117 -0.0001 -0.0002 1.0000 0.0000 0.0000 -0.0001 6.0167 -0.0397 0.0000 0.9328 0.0167 -0.0002 -0.1008 5.6240 0.0000 0.0066 0.9979 45 0.001690382684218 153.9 169.81 -212.024031830926 -212.019250400302 -212.002537769222 -211.977342203186 0.0027 2.3542 -0.0006 -0.6214 unit vectors of box grid cell in real space: in reciprocal space: 5.6105 -0.0001 -0.0002 1.0000 0.0000 0.0000 -0.0000 6.0165 -0.0403 0.0000 0.9326 0.0170 -0.0002 -0.1023 5.6240 0.0000 0.0067 0.9977 46 0.001686033582737 156.6 169.04 -212.023783885346 -212.019003664858 -212.002318121555 -211.977340843923 0.0026 2.3860 -0.0006 -0.6286 unit vectors of box grid cell in real space: in reciprocal space: 5.6093 -0.0001 -0.0002 1.0000 0.0000 0.0000 -0.0000 6.0163 -0.0409 0.0000 0.9325 0.0172 -0.0002 -0.1038 5.6240 0.0000 0.0068 0.9975 47 0.001679941896253 159.4 168.28 -212.023534829254 -212.018755792915 -212.002095286329 -211.977338114922 0.0026 2.4177 -0.0006 -0.6359 unit vectors of box grid cell in real space: in reciprocal space: 5.6081 -0.0001 -0.0002 1.0000 0.0000 0.0000 -0.0000 6.0160 -0.0415 0.0000 0.9323 0.0175 -0.0002 -0.1053 5.6241 0.0000 0.0069 0.9973 48 0.001671296508172 162.3 167.53 -212.023283501480 -212.018505623989 -212.001867748204 -211.977333172499 0.0026 2.4495 -0.0006 -0.6432 unit vectors of box grid cell in real space: in reciprocal space: 5.6069 -0.0001 -0.0002 1.0000 0.0000 0.0000 -0.0000 6.0158 -0.0421 0.0000 0.9321 0.0177 -0.0002 -0.1069 5.6242 0.0000 0.0070 0.9970 49 0.001660851280842 165.4 166.77 -212.023034733288 -212.018257990220 -212.001641586035 -211.977331206333 0.0026 2.4813 -0.0006 -0.6506 unit vectors of box grid cell in real space: in reciprocal space: 5.6056 -0.0001 -0.0003 1.0000 0.0000 0.0000 -0.0000 6.0156 -0.0427 0.0000 0.9320 0.0180 -0.0002 -0.1084 5.6244 0.0000 0.0071 0.9968 50 0.001650528339470 168.5 165.98 -212.022787186984 -212.018011555265 -212.001417439107 -211.977330786955 0.0026 2.5130 -0.0006 -0.6580 unit vectors of box grid cell in real space: in reciprocal space: 5.6044 -0.0001 -0.0003 1.0000 0.0000 0.0000 -0.0000 6.0154 -0.0433 0.0000 0.9318 0.0182 -0.0002 -0.1100 5.6247 0.0000 0.0072 0.9965 51 0.001641787165253 171.8 165.15 -212.022538735679 -212.017764193998 -212.001194534292 -211.977329526953 0.0026 2.5447 -0.0006 -0.6654 unit vectors of box grid cell in real space: in reciprocal space: 5.6032 -0.0001 -0.0003 1.0000 0.0000 0.0000 -0.0000 6.0151 -0.0439 0.0000 0.9316 0.0185 -0.0002 -0.1116 5.6249 0.0000 0.0073 0.9963 52 0.001634309172001 175.2 164.27 -212.022290656733 -212.017517185603 -212.000974058236 -211.977328785480 0.0026 2.5764 -0.0006 -0.6729 unit vectors of box grid cell in real space: in reciprocal space: 5.6019 -0.0001 -0.0003 1.0000 0.0000 0.0000 -0.0000 6.0149 -0.0446 0.0000 0.9315 0.0187 -0.0003 -0.1132 5.6252 0.0000 0.0074 0.9960 53 0.001626505222530 178.7 163.38 -212.022040708214 -212.017268289634 -212.000752525227 -211.977326545520 0.0026 2.6081 -0.0006 -0.6803 unit vectors of box grid cell in real space: in reciprocal space: 5.6006 -0.0001 -0.0003 1.0000 0.0000 0.0000 -0.0000 6.0146 -0.0452 0.0000 0.9313 0.0190 -0.0003 -0.1148 5.6256 0.0000 0.0075 0.9957 54 0.001617020612977 182.1 162.49 -212.021754702902 -212.016983319874 -212.000494462613 -211.977288598938 0.0026 2.6398 -0.0006 -0.6879 unit vectors of box grid cell in real space: in reciprocal space: 5.5993 -0.0000 -0.0003 1.0000 0.0000 0.0000 -0.0000 6.0143 -0.0458 0.0000 0.9311 0.0193 -0.0003 -0.1164 5.6259 0.0000 0.0076 0.9954 55 0.001605647565487 185.6 161.60 -212.021435816793 -212.016665452989 -212.000203039343 -211.977218250932 0.0026 2.6715 -0.0006 -0.6954 unit vectors of box grid cell in real space: in reciprocal space: 5.5981 -0.0000 -0.0003 1.0000 0.0000 0.0000 -0.0000 6.0140 -0.0464 0.0000 0.9310 0.0195 -0.0003 -0.1180 5.6264 0.0000 0.0077 0.9951 56 0.001593005575085 189.1 160.71 -212.021194391117 -212.016425030895 -211.999989412996 -211.977225972301 0.0026 2.7032 -0.0006 -0.7030 unit vectors of box grid cell in real space: in reciprocal space: 5.5968 -0.0000 -0.0003 1.0000 0.0000 0.0000 -0.0000 6.0138 -0.0471 0.0000 0.9308 0.0198 -0.0003 -0.1196 5.6268 0.0000 0.0078 0.9948 57 0.001580124307585 192.6 159.80 -212.020943493677 -212.016175122463 -211.999767540203 -211.977224622824 0.0026 2.7348 -0.0006 -0.7106 unit vectors of box grid cell in real space: in reciprocal space: 5.5955 -0.0000 -0.0003 1.0000 0.0000 0.0000 -0.0000 6.0135 -0.0477 0.0000 0.9307 0.0201 -0.0003 -0.1213 5.6273 0.0000 0.0079 0.9945 58 0.001568110847060 196.1 158.86 -212.020692419929 -212.015925024537 -211.999547513429 -211.977223121414 0.0026 2.7665 -0.0006 -0.7183 unit vectors of box grid cell in real space: in reciprocal space: 5.5942 0.0000 -0.0003 1.0000 0.0000 0.0000 -0.0000 6.0131 -0.0483 0.0000 0.9305 0.0203 -0.0003 -0.1229 5.6278 0.0001 0.0080 0.9942 59 0.001557147037994 199.6 157.90 -212.020441258922 -212.015674827614 -211.999329376559 -211.977221268440 0.0026 2.7981 -0.0006 -0.7260 unit vectors of box grid cell in real space: in reciprocal space: 5.5929 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 6.0128 -0.0490 -0.0000 0.9303 0.0206 -0.0003 -0.1246 5.6283 0.0001 0.0081 0.9939 60 0.001546212543307 203.2 156.92 -212.020189478131 -212.015424000366 -211.999111721148 -211.977218626171 0.0026 2.8297 -0.0006 -0.7337 unit vectors of box grid cell in real space: in reciprocal space: 5.5915 0.0000 -0.0003 1.0000 -0.0000 0.0000 0.0000 6.0125 -0.0496 -0.0000 0.9302 0.0209 -0.0003 -0.1262 5.6289 0.0001 0.0082 0.9935 61 0.001534215370968 206.7 155.94 -212.019938721378 -212.015174187397 -211.998895208415 -211.977216913341 0.0026 2.8613 -0.0006 -0.7415 unit vectors of box grid cell in real space: in reciprocal space: 5.5902 0.0000 -0.0003 1.0000 -0.0000 0.0000 0.0000 6.0121 -0.0503 -0.0000 0.9300 0.0211 -0.0003 -0.1279 5.6295 0.0001 0.0083 0.9932 62 0.001521011906299 210.1 154.98 -212.019688285944 -212.014924686495 -211.998678717521 -211.977215130899 0.0026 2.8929 -0.0007 -0.7493 unit vectors of box grid cell in real space: in reciprocal space: 5.5889 0.0000 -0.0003 1.0000 -0.0000 0.0000 0.0000 6.0118 -0.0509 -0.0000 0.9298 0.0214 -0.0003 -0.1296 5.6301 0.0001 0.0084 0.9929 63 0.001507138542944 213.5 154.03 -212.019437883059 -212.014675209409 -211.998462247266 -211.977212727949 0.0026 2.9245 -0.0007 -0.7571 unit vectors of box grid cell in real space: in reciprocal space: 5.5875 0.0001 -0.0003 1.0000 -0.0000 0.0000 0.0000 6.0114 -0.0516 -0.0000 0.9297 0.0217 -0.0003 -0.1313 5.6307 0.0001 0.0085 0.9925 64 0.001493123046442 216.9 153.08 -212.019188064652 -212.014426308865 -211.998246902025 -211.977210274705 0.0026 2.9561 -0.0007 -0.7650 unit vectors of box grid cell in real space: in reciprocal space: 5.5862 0.0001 -0.0003 1.0000 -0.0000 0.0000 0.0000 6.0110 -0.0522 -0.0000 0.9295 0.0219 -0.0003 -0.1330 5.6314 0.0001 0.0086 0.9922 65 0.001479327188940 220.2 152.13 -212.018939266651 -212.014178421888 -211.998033305877 -211.977208035670 0.0026 2.9877 -0.0007 -0.7729 unit vectors of box grid cell in real space: in reciprocal space: 5.5849 0.0001 -0.0003 1.0000 -0.0000 0.0000 0.0000 6.0106 -0.0529 -0.0000 0.9294 0.0222 -0.0003 -0.1347 5.6321 0.0001 0.0087 0.9918 66 0.001465803604880 223.4 151.18 -212.018690864952 -212.013930925544 -211.997820333180 -211.977204845658 0.0026 3.0192 -0.0007 -0.7809 unit vectors of box grid cell in real space: in reciprocal space: 5.5835 0.0001 -0.0003 1.0000 -0.0000 0.0000 0.0000 6.0102 -0.0535 -0.0000 0.9292 0.0225 -0.0003 -0.1364 5.6328 0.0001 0.0088 0.9915 67 0.001451957092557 226.7 150.25 -212.018444170166 -212.013685131403 -211.997608317148 -211.977201656894 0.0026 3.0508 -0.0007 -0.7888 unit vectors of box grid cell in real space: in reciprocal space: 5.5822 0.0001 -0.0003 1.0000 -0.0000 0.0000 0.0000 6.0098 -0.0542 -0.0000 0.9290 0.0228 -0.0003 -0.1381 5.6335 0.0001 0.0089 0.9911 68 0.001436934034419 229.8 149.34 -212.018199774938 -212.013441632696 -211.997396940600 -211.977199037413 0.0026 3.0823 -0.0007 -0.7969 unit vectors of box grid cell in real space: in reciprocal space: 5.5808 0.0001 -0.0003 1.0000 -0.0000 0.0000 0.0000 6.0094 -0.0549 -0.0000 0.9289 0.0230 -0.0003 -0.1398 5.6343 0.0001 0.0090 0.9907 69 0.001420621047988 232.9 148.48 -212.017955157826 -212.013197908295 -211.997183261225 -211.977194195134 0.0026 3.1139 -0.0007 -0.8049 unit vectors of box grid cell in real space: in reciprocal space: 5.5794 0.0001 -0.0003 1.0000 -0.0000 0.0000 0.0000 6.0089 -0.0555 -0.0000 0.9287 0.0233 -0.0003 -0.1415 5.6351 0.0001 0.0092 0.9904 70 0.001403745674184 235.9 147.64 -212.017713165674 -212.012956805353 -211.996970184914 -211.977189351952 0.0026 3.1454 -0.0007 -0.8130 unit vectors of box grid cell in real space: in reciprocal space: 5.5781 0.0001 -0.0003 1.0000 -0.0000 0.0000 0.0000 6.0085 -0.0562 -0.0000 0.9286 0.0236 -0.0003 -0.1432 5.6359 0.0001 0.0093 0.9900 71 0.001386911440126 238.9 146.85 -212.017475600303 -212.012720126254 -211.996759662023 -211.977185910657 0.0026 3.1770 -0.0007 -0.8211 unit vectors of box grid cell in real space: in reciprocal space: 5.5767 0.0001 -0.0003 1.0000 -0.0000 0.0000 0.0001 6.0080 -0.0569 -0.0000 0.9284 0.0239 -0.0003 -0.1449 5.6367 0.0001 0.0094 0.9896 72 0.001370129857418 241.7 146.09 -212.017242097347 -212.012487507486 -211.996551141366 -211.977183382718 0.0026 3.2085 -0.0007 -0.8293 unit vectors of box grid cell in real space: in reciprocal space: 5.5754 0.0002 -0.0003 1.0000 -0.0000 0.0000 0.0001 6.0075 -0.0575 -0.0000 0.9283 0.0241 -0.0003 -0.1467 5.6375 0.0001 0.0095 0.9892 73 0.001353251948121 244.5 145.38 -212.017011707013 -212.012258000204 -211.996343010409 -211.977180397483 0.0026 3.2400 -0.0007 -0.8375 unit vectors of box grid cell in real space: in reciprocal space: 5.5740 0.0002 -0.0003 1.0000 -0.0000 0.0000 0.0001 6.0070 -0.0582 -0.0000 0.9282 0.0244 -0.0003 -0.1484 5.6383 0.0001 0.0096 0.9888 74 0.001336160241852 247.2 144.72 -212.016786005798 -212.012033181651 -211.996135928188 -211.977177836709 0.0026 3.2715 -0.0007 -0.8458 unit vectors of box grid cell in real space: in reciprocal space: 5.5726 0.0002 -0.0003 1.0000 -0.0000 0.0000 0.0001 6.0065 -0.0589 -0.0000 0.9280 0.0247 -0.0003 -0.1501 5.6392 0.0001 0.0097 0.9885 75 0.001318540050450 249.8 144.13 -212.016562376462 -212.011810434961 -211.995926490374 -211.977172719538 0.0026 3.3031 -0.0007 -0.8540 unit vectors of box grid cell in real space: in reciprocal space: 5.5713 0.0002 -0.0003 1.0000 -0.0000 0.0000 0.0001 6.0059 -0.0596 -0.0000 0.9279 0.0250 -0.0003 -0.1518 5.6401 0.0001 0.0098 0.9881 76 0.001300245322174 252.3 143.62 -212.016347055492 -212.011595996694 -211.995720455992 -211.977171058661 0.0026 3.3346 -0.0007 -0.8624 unit vectors of box grid cell in real space: in reciprocal space: 5.5699 0.0002 -0.0003 1.0000 -0.0000 0.0000 0.0001 6.0054 -0.0602 -0.0000 0.9277 0.0253 -0.0003 -0.1536 5.6409 0.0001 0.0099 0.9877 77 0.001281723075263 254.7 143.18 -212.016136725716 -212.011386549683 -211.995514210817 -211.977168903392 0.0026 3.3661 -0.0007 -0.8707 unit vectors of box grid cell in real space: in reciprocal space: 5.5685 0.0002 -0.0003 1.0000 -0.0000 0.0000 0.0001 6.0048 -0.0609 -0.0000 0.9276 0.0255 -0.0003 -0.1553 5.6418 0.0000 0.0100 0.9873 78 0.001263516032849 257.1 142.82 -212.015930982751 -212.011181689756 -211.995307002458 -211.977165084279 0.0026 3.3976 -0.0007 -0.8791 unit vectors of box grid cell in real space: in reciprocal space: 5.5672 0.0002 -0.0003 1.0000 -0.0000 0.0000 0.0001 6.0042 -0.0616 -0.0000 0.9275 0.0258 -0.0003 -0.1570 5.6427 0.0000 0.0101 0.9869 79 0.001245638576504 259.3 142.55 -212.015733255939 -212.010984846759 -211.995101689690 -211.977162597641 0.0026 3.4291 -0.0007 -0.8876 unit vectors of box grid cell in real space: in reciprocal space: 5.5658 0.0002 -0.0003 1.0000 -0.0000 0.0000 0.0001 6.0036 -0.0623 -0.0000 0.9273 0.0261 -0.0003 -0.1588 5.6437 0.0000 0.0102 0.9865 80 0.001227823935753 261.4 142.37 -212.015541187353 -212.010793663406 -211.994895163706 -211.977158780839 0.0026 3.4606 -0.0007 -0.8960 unit vectors of box grid cell in real space: in reciprocal space: 5.5645 0.0002 -0.0003 1.0000 -0.0000 0.0000 0.0001 6.0030 -0.0629 -0.0000 0.9272 0.0264 -0.0003 -0.1605 5.6446 0.0000 0.0103 0.9861 81 0.001210149689761 263.4 142.31 -212.015358826193 -212.010612189400 -211.994690753378 -211.977157082031 0.0026 3.4921 -0.0007 -0.9046 unit vectors of box grid cell in real space: in reciprocal space: 5.5631 0.0002 -0.0003 1.0000 -0.0000 0.0000 0.0001 6.0024 -0.0636 -0.0000 0.9271 0.0266 -0.0003 -0.1622 5.6455 0.0000 0.0104 0.9857 82 0.001192955937792 265.3 142.36 -212.015182470420 -212.010436722877 -211.994484210256 -211.977153112709 0.0026 3.5236 -0.0007 -0.9131 unit vectors of box grid cell in real space: in reciprocal space: 5.5617 0.0003 -0.0003 1.0000 -0.0000 0.0000 0.0001 6.0017 -0.0643 -0.0000 0.9270 0.0269 -0.0002 -0.1639 5.6465 0.0000 0.0106 0.9853 83 0.001176398933523 267.0 142.53 -212.015015723185 -212.010270866835 -211.994278680276 -211.977150058189 0.0026 3.5551 -0.0007 -0.9217 unit vectors of box grid cell in real space: in reciprocal space: 5.5604 0.0003 -0.0003 1.0000 -0.0000 0.0000 0.0001 6.0011 -0.0650 -0.0000 0.9269 0.0272 -0.0002 -0.1657 5.6475 0.0000 0.0107 0.9849 84 0.001160453703365 268.7 142.82 -212.014858153025 -212.010114189561 -211.994073120491 -211.977147097548 0.0026 3.5866 -0.0007 -0.9303 unit vectors of box grid cell in real space: in reciprocal space: 5.5591 0.0003 -0.0003 1.0000 -0.0000 0.0000 0.0001 6.0004 -0.0656 -0.0000 0.9267 0.0275 -0.0002 -0.1674 5.6484 0.0000 0.0108 0.9845 85 0.001145060280827 270.2 143.26 -212.014711339749 -212.009968270761 -211.993868192433 -211.977145166738 0.0026 3.6181 -0.0007 -0.9390 unit vectors of box grid cell in real space: in reciprocal space: 5.5577 0.0003 -0.0002 1.0000 -0.0000 0.0000 0.0001 5.9997 -0.0663 -0.0000 0.9266 0.0277 -0.0002 -0.1691 5.6494 0.0000 0.0109 0.9841 86 0.001129976661730 271.7 143.84 -212.014575270900 -212.009833098148 -211.993662771439 -211.977143629876 0.0026 3.6496 -0.0007 -0.9477 unit vectors of box grid cell in real space: in reciprocal space: 5.5564 0.0003 -0.0002 1.0000 -0.0000 0.0000 0.0001 5.9990 -0.0670 -0.0000 0.9265 0.0280 -0.0002 -0.1708 5.6504 0.0000 0.0110 0.9837 87 0.001114833745892 273.0 144.58 -212.014449145859 -212.009707871454 -211.993455060870 -211.977141341466 0.0026 3.6811 -0.0007 -0.9565 unit vectors of box grid cell in real space: in reciprocal space: 5.5551 0.0003 -0.0002 1.0000 -0.0000 0.0000 0.0001 5.9983 -0.0677 -0.0000 0.9264 0.0283 -0.0002 -0.1725 5.6514 0.0000 0.0111 0.9833 88 0.001099654345335 274.2 145.50 -212.014334317837 -212.009593944188 -211.993245798537 -211.977139322407 0.0026 3.7125 -0.0007 -0.9652 unit vectors of box grid cell in real space: in reciprocal space: 5.5538 0.0003 -0.0002 1.0000 -0.0000 0.0000 0.0001 5.9975 -0.0683 -0.0000 0.9263 0.0285 -0.0002 -0.1742 5.6524 0.0000 0.0112 0.9829 89 0.001084905598980 275.3 146.59 -212.014254598967 -212.009515128535 -211.993058320023 -211.977160755522 0.0026 3.7440 -0.0007 -0.9741 unit vectors of box grid cell in real space: in reciprocal space: 5.5524 0.0003 -0.0002 1.0000 -0.0000 0.0000 0.0001 5.9968 -0.0690 -0.0001 0.9262 0.0288 -0.0002 -0.1759 5.6534 0.0000 0.0113 0.9825 90 0.001071363600512 276.2 147.86 -212.014164455953 -212.009425890965 -211.992847066988 -211.977159616564 0.0026 3.7755 -0.0007 -0.9829 unit vectors of box grid cell in real space: in reciprocal space: 5.5511 0.0003 -0.0002 1.0000 -0.0000 0.0000 0.0001 5.9960 -0.0697 -0.0001 0.9261 0.0291 -0.0002 -0.1776 5.6544 0.0000 0.0114 0.9821 91 0.001059430214447 277.0 149.31 -212.014086023544 -212.009348365867 -211.992633992366 -211.977157760152 0.0026 3.8070 -0.0007 -0.9918 unit vectors of box grid cell in real space: in reciprocal space: 5.5499 0.0003 -0.0002 1.0000 -0.0000 0.0000 0.0001 5.9952 -0.0703 -0.0001 0.9261 0.0294 -0.0002 -0.1793 5.6554 0.0000 0.0115 0.9817 92 0.001048653593917 277.7 150.95 -212.014019771649 -212.009283022862 -211.992418455010 -211.977155310963 0.0026 3.8385 -0.0007 -1.0008 unit vectors of box grid cell in real space: in reciprocal space: 5.5486 0.0003 -0.0002 1.0000 -0.0000 0.0000 0.0001 5.9944 -0.0710 -0.0001 0.9260 0.0296 -0.0002 -0.1809 5.6564 0.0000 0.0116 0.9813 93 0.001038342448600 278.3 152.80 -212.013965650203 -212.009229811790 -211.992199025872 -211.977151875053 0.0026 3.8700 -0.0007 -1.0097 unit vectors of box grid cell in real space: in reciprocal space: 5.5473 0.0003 -0.0002 1.0000 -0.0000 0.0000 0.0001 5.9936 -0.0716 -0.0001 0.9259 0.0299 -0.0002 -0.1826 5.6574 0.0000 0.0117 0.9809 94 0.001028029989259 278.8 154.86 -212.013923505237 -212.009188578729 -211.991974400379 -211.977146992242 0.0026 3.9015 -0.0008 -1.0187 unit vectors of box grid cell in real space: in reciprocal space: 5.5461 0.0003 -0.0002 1.0000 -0.0000 0.0000 0.0001 5.9927 -0.0723 -0.0001 0.9258 0.0301 -0.0002 -0.1842 5.6585 0.0000 0.0118 0.9805 95 0.001017829522299 279.1 157.16 -212.013893579121 -212.009159566044 -211.991744420702 -211.977140790858 0.0026 3.9330 -0.0008 -1.0278 unit vectors of box grid cell in real space: in reciprocal space: 5.5448 0.0003 -0.0002 1.0000 -0.0000 0.0000 0.0001 5.9919 -0.0730 -0.0001 0.9258 0.0304 -0.0001 -0.1859 5.6595 0.0000 0.0119 0.9801 96 0.001008578476672 279.3 159.67 -212.013878546887 -212.009145448555 -211.991512072315 -211.977135820449 0.0026 3.9645 -0.0008 -1.0369 unit vectors of box grid cell in real space: in reciprocal space: 5.5436 0.0003 -0.0001 1.0000 -0.0000 0.0000 0.0001 5.9910 -0.0736 -0.0001 0.9257 0.0307 -0.0001 -0.1875 5.6605 0.0000 0.0120 0.9797 97 0.001001402662564 279.4 162.41 -212.013878497279 -212.009146314570 -211.991277893988 -211.977131885074 0.0026 3.9960 -0.0008 -1.0460 unit vectors of box grid cell in real space: in reciprocal space: 5.5424 0.0003 -0.0001 1.0000 -0.0000 0.0000 0.0001 5.9901 -0.0743 -0.0001 0.9256 0.0309 -0.0001 -0.1891 5.6615 0.0000 0.0121 0.9794 98 0.000996828285812 279.3 165.37 -212.013893220374 -212.009161953632 -211.991041580382 -211.977128537969 0.0026 4.0275 -0.0008 -1.0551 unit vectors of box grid cell in real space: in reciprocal space: 5.5412 0.0003 -0.0001 1.0000 -0.0000 0.0000 0.0001 5.9892 -0.0749 -0.0001 0.9256 0.0312 -0.0001 -0.1908 5.6626 0.0000 0.0122 0.9790 99 0.000994335078764 279.1 168.56 -212.013921384093 -212.009191033234 -211.990800894609 -211.977124457716 0.0026 4.0590 -0.0008 -1.0643 * Physical Quantities at step: 100 from rhoofr: total integrated electronic density in g-space = 96.000000 in r-space = 96.000000 Total Electronic Pressure (GPa) -15.61369 100 Pressure of Nuclei (GPa) 0.20730 100 Pressure Total (GPa) 0.47661 100 unit vectors of box grid cell in real space: in reciprocal space: 5.5400 0.0003 -0.0001 1.0000 -0.0000 0.0000 0.0001 5.9883 -0.0755 -0.0001 0.9255 0.0314 -0.0001 -0.1924 5.6636 0.0000 0.0123 0.9786 total energy = -212.01396390973 Hartree a.u. kinetic energy = 94.10243 Hartree a.u. electrostatic energy = -198.38786 Hartree a.u. esr = 0.34910 Hartree a.u. eself = 210.64152 Hartree a.u. pseudopotential energy = -95.82834 Hartree a.u. n-l pseudopotential energy = 36.46371 Hartree a.u. exchange-correlation energy = -48.36391 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -23.06 -22.63 -22.03 -21.51 -21.46 -21.44 -21.41 -21.32 -21.04 -21.04 -20.74 -20.74 -10.65 -10.42 -10.40 -9.86 -8.22 -8.16 -7.95 -7.90 -7.84 -7.58 -7.40 -6.76 -5.71 -5.70 -5.67 -5.56 -5.55 -5.07 -4.80 -4.75 -4.54 -4.47 -4.13 -4.01 -3.79 -3.76 -3.57 -3.48 -3.41 -3.41 -3.16 -2.67 -2.43 -2.38 -2.35 -2.34 Allocated memory (kb) = 89900 CELL_PARAMETERS 9.23526675 0.00033656 -0.00019270 0.00057806 15.97120303 -0.31792096 -0.00021266 -0.19972989 9.43762681 System Density [g/cm^3] : 2.8992797000 System Volume [A.U.^3] : 1391.4476757956 Center of mass square displacement (a.u.): 0.037965 Total stress (GPa) 1.83361197 -0.04427157 0.04476672 -0.04427157 -4.25493099 1.27413846 0.04476672 1.27413846 3.85116156 ATOMIC_POSITIONS O 0.30924452639411E+01 0.15066041179588E+02 0.66402860145374E+00 O 0.77098717928028E+01 0.70817997142786E+01 0.76321375085925E+00 O 0.23754383813273E+01 0.57638306896872E+01 0.42922605825576E+01 O 0.69942534919410E+01 0.13749495969501E+02 0.41932288693715E+01 O 0.37044391022583E+01 0.10773809191007E+02 0.68366261772856E+01 O 0.83217347890242E+01 0.27886744200638E+01 0.69377350717579E+01 O 0.37044167994105E+01 0.46691328671383E+01 0.86908678091167E+01 O 0.83224179534694E+01 0.12654314886570E+02 0.85926576355320E+01 O 0.30956521426244E+01 0.69314586406300E+00 0.54336554540788E+01 O 0.77133037508208E+01 0.86803577881577E+01 0.53333514484743E+01 O 0.23763004691878E+01 0.99922096859987E+01 0.17922376347007E+01 O 0.69937770969858E+01 0.20085209761713E+01 0.18936515411221E+01 Si 0.46410539057861E+00 0.78778510422487E+01 0.30466523864279E+01 Si 0.50817676068648E+01 -0.10730618356676E+00 0.31469301977032E+01 Si 0.20315218751943E+01 0.12263870778077E+02 -0.27059535032164E+00 Si 0.66482211002425E+01 0.42791989221160E+01 -0.17014612585182E+00 Si 0.20314095039356E+01 0.34938353913585E+01 0.63621293624400E+01 Si 0.66497190993495E+01 0.11480153200848E+02 0.62629657026040E+01 ATOMIC_VELOCITIES O 0.13989013288822E-03 0.13684585430926E-03 -0.79372891516866E-05 O 0.13868640125171E-03 0.13561681412988E-03 -0.88347494989901E-05 O 0.24989653095849E-04 -0.94532346733465E-04 0.77342499007171E-04 O 0.23753634744605E-04 -0.92196980991569E-04 0.76524858461978E-04 O -0.16493504842717E-03 0.24224678534458E-03 -0.17423108243359E-04 O -0.16489658114307E-03 0.24207374806666E-03 -0.18028313837884E-04 O -0.16768605845605E-03 -0.23605967253002E-03 0.14553603074391E-04 O -0.16669678158628E-03 -0.23667027434191E-03 0.15037534117557E-04 O 0.14099613605963E-03 -0.13020747579780E-03 0.14852927051424E-04 O 0.14036136582966E-03 -0.13014598039453E-03 0.15375111710461E-04 O 0.22985707702962E-04 0.91685316328346E-04 -0.81028617884746E-04 O 0.21959083009525E-04 0.92232839954376E-04 -0.79147477543234E-04 Si 0.19509820376885E-03 -0.80604806831173E-06 -0.19508699962958E-05 Si 0.19580234176172E-03 -0.25200615051521E-05 -0.32725752232374E-06 Si -0.95660326023836E-04 0.18125051185068E-03 0.53800609549445E-04 Si -0.94072018495201E-04 0.18354605252452E-03 0.53560166829264E-04 Si -0.97937821223008E-04 -0.18617082395768E-03 -0.52753823949096E-04 Si -0.97177605484806E-04 -0.18723598932716E-03 -0.53064240489489E-04 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1.41E+02 9.4334E-02 2 2.34E+02 3.6087E-02 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 100 0.000992878502792 278.8 172.00 -212.013963909726 -212.009234474409 -211.990555416145 -211.977120689293 0.0026 4.0905 -0.0008 -1.0735 writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/sio2_94.save restart file written in 0.096 sec. Averaged Physical Quantities accumulated this run ekinc : 0.00156 0.00156 (AU) ekin : 94.30911 94.30911 (AU) epot : -342.86788 -342.86788 (AU) total energy : -212.02284 -212.02284 (AU) temperature : 162.93765 162.93765 (K ) enthalpy : -212.01805 -212.01805 (AU) econs : -212.00064 -212.00064 (AU) pressure : 0.50034 0.50034 (Gpa) volume : 1407.79368 1407.79368 (AU) Called by MAIN_LOOP: initialize : 5.96s CPU 1.69s WALL ( 1 calls) main_loop : 151.22s CPU 54.72s WALL ( 100 calls) cpr_total : 151.26s CPU 54.91s WALL ( 1 calls) Called by INIT_RUN: init_readfil : 0.20s CPU 0.16s WALL ( 1 calls) Called by CPR: cpr_md : 151.26s CPU 54.91s WALL ( 100 calls) move_electro : 121.08s CPU 35.77s WALL ( 100 calls) Called by CELL_DYNAMICS: formf : 0.70s CPU 0.26s WALL ( 101 calls) Called by move_electrons: rhoofr : 73.20s CPU 22.37s WALL ( 100 calls) vofrho : 4.94s CPU 1.54s WALL ( 100 calls) dforce : 13.52s CPU 3.39s WALL ( 2400 calls) calphi : 0.96s CPU 0.52s WALL ( 100 calls) newd : 12.08s CPU 3.85s WALL ( 100 calls) nlfl : 0.23s CPU 0.06s WALL ( 100 calls) Called by ortho: ortho_iter : 1.44s CPU 0.38s WALL ( 100 calls) rsg : 0.04s CPU 0.04s WALL ( 100 calls) rhoset : 0.56s CPU 0.54s WALL ( 100 calls) sigset : 0.53s CPU 0.53s WALL ( 100 calls) tauset : 0.53s CPU 0.53s WALL ( 100 calls) ortho : 11.56s CPU 4.15s WALL ( 100 calls) updatc : 0.69s CPU 0.27s WALL ( 100 calls) Small boxes: rhov : 6.78s CPU 1.98s WALL ( 100 calls) fftb : 7.28s CPU 2.34s WALL ( 9800 calls) Low-level routines: prefor : 0.23s CPU 0.12s WALL ( 401 calls) nlfq : 15.88s CPU 3.97s WALL ( 100 calls) nlsm1 : 9.53s CPU 2.39s WALL ( 301 calls) nlsm2 : 15.84s CPU 3.96s WALL ( 100 calls) fft : 8.74s CPU 3.49s WALL ( 1300 calls) ffts : 0.66s CPU 0.17s WALL ( 200 calls) fftw : 10.91s CPU 3.53s WALL ( 7200 calls) betagx : 3.55s CPU 0.91s WALL ( 1 calls) qradx : 1.60s CPU 0.41s WALL ( 1 calls) nlinit : 5.74s CPU 1.49s WALL ( 1 calls) init_dim : 0.01s CPU 0.01s WALL ( 1 calls) newnlinit : 3.32s CPU 1.56s WALL ( 101 calls) from_restart : 0.18s CPU 0.14s WALL ( 1 calls) strucf : 0.08s CPU 0.02s WALL ( 101 calls) calbec : 1.12s CPU 0.28s WALL ( 101 calls) CP : 2m37.25s CPU 0m56.65s WALL This run was terminated on: 23:40:49 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=