Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:38:54 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-3.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 = 92 Writes to unit = 93 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) 9.28990 0.00000 0.00000 0.00000 16.09066 0.00000 0.00000 0.00000 10.21471 cell at previous step : h(t-dt) 9.28990 0.00000 0.00000 0.00000 16.09066 0.00000 0.00000 0.00000 10.21471 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 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_92.save restart file read in 0.026 sec. formf: eself= 210.64152 formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295 formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261 formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197 formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841 Delta V(G=0): 0.197519Ry, 5.374775eV formf: eself= 210.64152 formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295 formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261 formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197 formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841 Delta V(G=0): 0.197519Ry, 5.374775eV unit vectors of box grid cell in real space: in reciprocal space: 5.5740 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 6.1287 0.0000 0.0000 0.9095 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1 0.000000845842439 0.1 0.01 -211.981897129819 -211.976707296105 -211.976705413218 -211.976704078774 -0.0000 0.0000 -0.0000 0.0000 unit vectors of box grid cell in real space: in reciprocal space: 5.5741 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 6.1285 0.0000 0.0000 0.9095 2 0.000001032836596 0.8 0.06 -211.981912069230 -211.976722278199 -211.976705667443 -211.976704146842 -0.0000 -0.0000 -0.0000 -0.0001 unit vectors of box grid cell in real space: in reciprocal space: 5.5742 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0340 -0.0000 -0.0000 0.9238 0.0000 -0.0000 -0.0001 6.1283 0.0000 0.0000 0.9096 3 0.000001681628764 2.2 0.16 -211.981940561501 -211.976750855363 -211.976706086866 -211.976703921796 -0.0000 -0.0000 -0.0000 -0.0002 unit vectors of box grid cell in real space: in reciprocal space: 5.5743 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0340 -0.0000 -0.0000 0.9238 0.0000 -0.0000 -0.0001 6.1279 0.0000 0.0000 0.9097 4 0.000004030766092 4.3 0.28 -211.981983016548 -211.976793437018 -211.976708248147 -211.976703746535 -0.0000 -0.0001 -0.0000 -0.0004 unit vectors of box grid cell in real space: in reciprocal space: 5.5746 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0340 -0.0001 -0.0000 0.9239 0.0000 -0.0000 -0.0001 6.1274 0.0000 0.0000 0.9098 5 0.000008610837489 7.0 0.44 -211.982040367069 -211.976850955700 -211.976712997352 -211.976703943180 -0.0000 -0.0001 -0.0000 -0.0007 unit vectors of box grid cell in real space: in reciprocal space: 5.5748 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0340 -0.0001 -0.0000 0.9239 0.0000 -0.0000 -0.0002 6.1269 0.0000 0.0000 0.9099 6 0.000013913389026 10.5 0.65 -211.982112369319 -211.976923168104 -211.976718602815 -211.976704297428 -0.0000 -0.0002 -0.0000 -0.0011 unit vectors of box grid cell in real space: in reciprocal space: 5.5751 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0339 -0.0001 -0.0000 0.9240 0.0000 -0.0000 -0.0003 6.1262 0.0000 0.0000 0.9100 7 0.000017785572448 14.6 0.91 -211.982198124289 -211.977009176181 -211.976722334243 -211.976704243745 -0.0000 -0.0003 -0.0000 -0.0016 unit vectors of box grid cell in real space: in reciprocal space: 5.5754 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0339 -0.0001 -0.0000 0.9240 0.0000 -0.0000 -0.0003 6.1255 0.0000 0.0000 0.9102 8 0.000019842416243 19.6 1.24 -211.982298485738 -211.977109834829 -211.976724348582 -211.976704339023 -0.0000 -0.0004 -0.0000 -0.0021 unit vectors of box grid cell in real space: in reciprocal space: 5.5758 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0339 -0.0002 -0.0000 0.9241 0.0001 -0.0000 -0.0004 6.1247 0.0000 0.0000 0.9104 9 0.000021728029887 25.3 1.63 -211.982414073629 -211.977225764916 -211.976726504055 -211.976704814161 -0.0000 -0.0004 -0.0001 -0.0027 unit vectors of box grid cell in real space: in reciprocal space: 5.5762 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0339 -0.0002 -0.0000 0.9241 0.0001 -0.0000 -0.0005 6.1237 0.0000 0.0000 0.9106 10 0.000025683250429 31.7 2.04 -211.982502318402 -211.977314397376 -211.976688687163 -211.976663331328 -0.0000 -0.0005 -0.0001 -0.0033 unit vectors of box grid cell in real space: in reciprocal space: 5.5766 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0339 -0.0002 -0.0000 0.9242 0.0001 -0.0000 -0.0006 6.1227 0.0000 0.0000 0.9108 11 0.000033271538388 38.8 2.46 -211.982646778494 -211.977459290874 -211.976696200452 -211.976663644548 -0.0000 -0.0006 -0.0001 -0.0041 unit vectors of box grid cell in real space: in reciprocal space: 5.5771 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0338 -0.0003 -0.0000 0.9243 0.0001 -0.0000 -0.0007 6.1216 0.0000 0.0000 0.9111 12 0.000044266727598 46.5 2.91 -211.982806301902 -211.977619293772 -211.976707334907 -211.976664285166 -0.0000 -0.0007 -0.0001 -0.0049 unit vectors of box grid cell in real space: in reciprocal space: 5.5776 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0338 -0.0003 -0.0000 0.9244 0.0001 -0.0000 -0.0008 6.1204 0.0000 0.0000 0.9113 13 0.000056109574387 55.0 3.41 -211.982981182063 -211.977794700355 -211.976719656749 -211.976665394476 -0.0000 -0.0008 -0.0001 -0.0058 unit vectors of box grid cell in real space: in reciprocal space: 5.5781 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0338 -0.0004 -0.0000 0.9245 0.0001 -0.0000 -0.0010 6.1190 0.0000 0.0001 0.9116 14 0.000065458975120 64.3 3.97 -211.983171091956 -211.977985184991 -211.976729713351 -211.976666880107 -0.0000 -0.0009 -0.0001 -0.0067 unit vectors of box grid cell in real space: in reciprocal space: 5.5787 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0338 -0.0004 -0.0000 0.9246 0.0002 -0.0000 -0.0011 6.1176 0.0000 0.0001 0.9119 15 0.000071037465398 74.4 4.62 -211.983376152945 -211.978190870754 -211.976736294519 -211.976668830606 -0.0000 -0.0010 -0.0001 -0.0077 unit vectors of box grid cell in real space: in reciprocal space: 5.5793 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0337 -0.0005 -0.0000 0.9247 0.0002 -0.0000 -0.0012 6.1161 0.0000 0.0001 0.9122 16 0.000074823067156 85.4 5.31 -211.983596441725 -211.978411835963 -211.976741016428 -211.976670903238 -0.0000 -0.0011 -0.0001 -0.0088 unit vectors of box grid cell in real space: in reciprocal space: 5.5800 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0337 -0.0006 -0.0000 0.9248 0.0002 -0.0000 -0.0014 6.1145 0.0000 0.0001 0.9126 17 0.000080558466554 97.2 6.03 -211.983831880525 -211.978648004111 -211.976747266176 -211.976672754318 -0.0000 -0.0011 -0.0001 -0.0100 unit vectors of box grid cell in real space: in reciprocal space: 5.5807 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0337 -0.0006 -0.0000 0.9249 0.0002 -0.0000 -0.0016 6.1128 0.0000 0.0001 0.9130 18 0.000091204862530 109.7 6.76 -211.984083464667 -211.978900371427 -211.976758954443 -211.976675335735 -0.0000 -0.0012 -0.0001 -0.0113 unit vectors of box grid cell in real space: in reciprocal space: 5.5814 0.0001 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0336 -0.0007 -0.0000 0.9251 0.0003 -0.0000 -0.0017 6.1110 0.0000 0.0001 0.9133 19 0.000107024572756 123.0 7.49 -211.984349752662 -211.979167497273 -211.976774764239 -211.976677063388 0.0000 -0.0012 -0.0001 -0.0126 unit vectors of box grid cell in real space: in reciprocal space: 5.5822 0.0001 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0336 -0.0008 -0.0000 0.9252 0.0003 -0.0000 -0.0019 6.1091 0.0000 0.0001 0.9137 20 0.000125219616688 137.0 8.26 -211.984631827529 -211.979450465851 -211.976792803724 -211.976678836377 0.0000 -0.0011 -0.0001 -0.0140 unit vectors of box grid cell in real space: in reciprocal space: 5.5830 0.0001 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0335 -0.0008 -0.0000 0.9253 0.0003 -0.0000 -0.0021 6.1071 0.0000 0.0001 0.9142 21 0.000141611841238 151.8 9.10 -211.984929653984 -211.979749243592 -211.976808843313 -211.976680597060 0.0000 -0.0011 -0.0001 -0.0154 unit vectors of box grid cell in real space: in reciprocal space: 5.5838 0.0001 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0335 -0.0009 -0.0000 0.9255 0.0003 -0.0000 -0.0023 6.1050 0.0000 0.0001 0.9146 22 0.000153537191363 167.5 10.02 -211.985242384782 -211.980062985393 -211.976819376948 -211.976681495550 0.0000 -0.0010 -0.0001 -0.0170 unit vectors of box grid cell in real space: in reciprocal space: 5.5846 0.0001 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0335 -0.0010 -0.0000 0.9256 0.0004 -0.0000 -0.0025 6.1027 0.0000 0.0002 0.9151 23 0.000161805165180 184.3 11.00 -211.985572436695 -211.980394110226 -211.976827446100 -211.976683746469 0.0000 -0.0009 -0.0001 -0.0186 unit vectors of box grid cell in real space: in reciprocal space: 5.5855 0.0001 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0334 -0.0011 -0.0000 0.9258 0.0004 -0.0000 -0.0027 6.1004 0.0000 0.0002 0.9156 24 0.000170176418727 202.1 12.01 -211.985920040808 -211.980742851058 -211.976836711084 -211.976687213926 0.0000 -0.0007 -0.0001 -0.0203 unit vectors of box grid cell in real space: in reciprocal space: 5.5864 0.0001 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0334 -0.0012 -0.0000 0.9259 0.0004 -0.0000 -0.0030 6.0980 0.0000 0.0002 0.9161 25 0.000182750081633 220.7 13.02 -211.986284635576 -211.981108647782 -211.976850405791 -211.976690974853 0.0000 -0.0004 -0.0001 -0.0220 unit vectors of box grid cell in real space: in reciprocal space: 5.5874 0.0001 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0333 -0.0013 -0.0000 0.9261 0.0005 -0.0000 -0.0032 6.0954 0.0000 0.0002 0.9166 26 0.000201121489096 240.2 14.02 -211.986666481023 -211.981491761626 -211.976870233888 -211.976695060465 0.0000 -0.0001 -0.0002 -0.0238 unit vectors of box grid cell in real space: in reciprocal space: 5.5883 0.0001 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0332 -0.0014 -0.0000 0.9263 0.0005 -0.0000 -0.0034 6.0928 0.0000 0.0002 0.9172 27 0.000223304001706 260.4 15.05 -211.987065300636 -211.981891917453 -211.976893930934 -211.976699103536 0.0000 0.0003 -0.0002 -0.0257 unit vectors of box grid cell in real space: in reciprocal space: 5.5893 0.0001 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0332 -0.0015 -0.0000 0.9264 0.0006 -0.0000 -0.0037 6.0900 0.0000 0.0002 0.9178 28 0.000245147208284 281.5 16.15 -211.987480671766 -211.982308694499 -211.976916943157 -211.976702603196 0.0000 0.0007 -0.0002 -0.0277 unit vectors of box grid cell in real space: in reciprocal space: 5.5903 0.0001 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0331 -0.0016 -0.0000 0.9266 0.0006 -0.0000 -0.0040 6.0872 0.0000 0.0002 0.9184 29 0.000263157369887 303.5 17.32 -211.987915321730 -211.982744822487 -211.976938444081 -211.976708117477 0.0001 0.0013 -0.0002 -0.0297 unit vectors of box grid cell in real space: in reciprocal space: 5.5913 0.0001 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0331 -0.0017 -0.0000 0.9268 0.0006 -0.0000 -0.0042 6.0842 0.0000 0.0003 0.9190 30 0.000276774728138 326.7 18.56 -211.988366468329 -211.983197521807 -211.976954967384 -211.976712607960 0.0001 0.0019 -0.0002 -0.0318 unit vectors of box grid cell in real space: in reciprocal space: 5.5924 0.0001 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0330 -0.0018 -0.0000 0.9270 0.0007 -0.0000 -0.0045 6.0811 0.0000 0.0003 0.9196 31 0.000288702409449 351.0 19.83 -211.988837402672 -211.983670085868 -211.976972327384 -211.976719019405 0.0001 0.0027 -0.0002 -0.0340 unit vectors of box grid cell in real space: in reciprocal space: 5.5935 0.0001 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0329 -0.0019 -0.0000 0.9272 0.0007 -0.0000 -0.0048 6.0779 0.0000 0.0003 0.9203 32 0.000303074576595 376.3 21.11 -211.989327246882 -211.984161638513 -211.976993568729 -211.976726055582 0.0001 0.0036 -0.0002 -0.0362 unit vectors of box grid cell in real space: in reciprocal space: 5.5946 0.0001 -0.0000 1.0000 -0.0000 0.0000 0.0000 6.0329 -0.0020 -0.0000 0.9273 0.0008 -0.0000 -0.0051 6.0746 0.0000 0.0003 0.9210 33 0.000322622744169 402.6 22.39 -211.989835500352 -211.984671680393 -211.977020838045 -211.976732887773 0.0001 0.0046 -0.0002 -0.0385 unit vectors of box grid cell in real space: in reciprocal space: 5.5957 0.0001 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0328 -0.0022 -0.0000 0.9275 0.0008 -0.0000 -0.0054 6.0712 0.0000 0.0003 0.9217 34 0.000346850420544 429.6 23.68 -211.990363092035 -211.985201141690 -211.977054741016 -211.976740344916 0.0001 0.0057 -0.0002 -0.0409 unit vectors of box grid cell in real space: in reciprocal space: 5.5968 0.0001 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0327 -0.0023 -0.0000 0.9277 0.0009 -0.0000 -0.0057 6.0676 0.0000 0.0003 0.9224 35 0.000372550731958 457.4 25.02 -211.990909964344 -211.985749966498 -211.977092336106 -211.976748393564 0.0001 0.0069 -0.0002 -0.0433 unit vectors of box grid cell in real space: in reciprocal space: 5.5979 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0326 -0.0024 -0.0000 0.9279 0.0009 -0.0000 -0.0061 6.0640 0.0000 0.0004 0.9231 36 0.000396210887416 486.2 26.42 -211.991518842365 -211.986360882201 -211.977173056446 -211.976799649581 0.0001 0.0084 -0.0002 -0.0459 unit vectors of box grid cell in real space: in reciprocal space: 5.5991 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0325 -0.0025 -0.0000 0.9281 0.0010 -0.0000 -0.0064 6.0602 0.0000 0.0004 0.9239 37 0.000416290311249 516.1 27.88 -211.992118230660 -211.986962395933 -211.977224013540 -211.976822390636 0.0001 0.0100 -0.0002 -0.0484 unit vectors of box grid cell in real space: in reciprocal space: 5.6003 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0325 -0.0027 -0.0000 0.9284 0.0010 -0.0000 -0.0067 6.0563 0.0000 0.0004 0.9247 38 0.000434053216777 547.0 29.38 -211.992719304616 -211.987565685403 -211.977257880015 -211.976827594364 0.0002 0.0117 -0.0002 -0.0511 unit vectors of box grid cell in real space: in reciprocal space: 5.6014 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0324 -0.0028 -0.0000 0.9286 0.0011 -0.0000 -0.0071 6.0523 0.0000 0.0004 0.9255 39 0.000452597690110 579.0 30.89 -211.993336453887 -211.988185141837 -211.977292416004 -211.976829432056 0.0002 0.0137 -0.0002 -0.0538 unit vectors of box grid cell in real space: in reciprocal space: 5.6026 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0323 -0.0030 -0.0000 0.9288 0.0011 -0.0000 -0.0075 6.0482 0.0000 0.0005 0.9263 40 0.000474575524004 611.9 32.41 -211.993969359678 -211.988820447280 -211.977330274898 -211.976827360350 0.0002 0.0158 -0.0002 -0.0566 unit vectors of box grid cell in real space: in reciprocal space: 5.6038 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0322 -0.0031 -0.0000 0.9290 0.0012 -0.0000 -0.0078 6.0439 0.0000 0.0005 0.9272 41 0.000500325919562 645.4 33.94 -211.994622832636 -211.989476412971 -211.977377100694 -211.976826093370 0.0002 0.0182 -0.0002 -0.0594 unit vectors of box grid cell in real space: in reciprocal space: 5.6050 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0321 -0.0033 -0.0000 0.9292 0.0013 -0.0000 -0.0082 6.0396 0.0000 0.0005 0.9281 42 0.000527740324290 679.6 35.52 -211.995293912963 -211.990150080109 -211.977428591644 -211.976822803202 0.0002 0.0208 -0.0002 -0.0623 unit vectors of box grid cell in real space: in reciprocal space: 5.6062 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0320 -0.0034 -0.0000 0.9294 0.0013 -0.0000 -0.0086 6.0351 0.0000 0.0005 0.9289 43 0.000553994233658 714.5 37.15 -211.995986659078 -211.990845508818 -211.977486946892 -211.976821825946 0.0002 0.0237 -0.0003 -0.0653 unit vectors of box grid cell in real space: in reciprocal space: 5.6075 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0319 -0.0036 -0.0000 0.9296 0.0014 -0.0000 -0.0090 6.0305 0.0000 0.0006 0.9298 44 0.000577824091617 750.2 38.83 -211.996699979785 -211.991561610036 -211.977550737501 -211.976822242520 0.0003 0.0268 -0.0003 -0.0683 unit vectors of box grid cell in real space: in reciprocal space: 5.6087 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0318 -0.0037 -0.0000 0.9299 0.0015 -0.0000 -0.0094 6.0258 0.0000 0.0006 0.9308 45 0.000600359630344 786.7 40.54 -211.997432598254 -211.992297108796 -211.977620687150 -211.976822820029 0.0003 0.0301 -0.0003 -0.0715 unit vectors of box grid cell in real space: in reciprocal space: 5.6099 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0317 -0.0039 -0.0000 0.9301 0.0015 -0.0000 -0.0098 6.0210 0.0000 0.0006 0.9317 46 0.000623843159429 823.7 42.26 -211.998186065270 -211.993053556844 -211.977701647071 -211.976825273151 0.0003 0.0338 -0.0003 -0.0746 unit vectors of box grid cell in real space: in reciprocal space: 5.6111 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0316 -0.0041 -0.0000 0.9303 0.0016 -0.0000 -0.0103 6.0161 0.0000 0.0006 0.9327 47 0.000649585488656 861.2 44.00 -211.998962476618 -211.993833049928 -211.977798304001 -211.976832030395 0.0003 0.0377 -0.0003 -0.0779 unit vectors of box grid cell in real space: in reciprocal space: 5.6123 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0314 -0.0042 -0.0000 0.9305 0.0017 -0.0000 -0.0107 6.0110 0.0000 0.0007 0.9337 48 0.000676853481429 899.0 45.76 -211.999759442351 -211.994633197583 -211.977908914242 -211.976841091728 0.0004 0.0420 -0.0003 -0.0811 unit vectors of box grid cell in real space: in reciprocal space: 5.6135 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0313 -0.0044 -0.0000 0.9307 0.0017 -0.0000 -0.0111 6.0059 0.0000 0.0007 0.9347 49 0.000703471129929 937.0 47.58 -212.000571536699 -211.995448573759 -211.978027438852 -211.976847562468 0.0004 0.0466 -0.0003 -0.0845 unit vectors of box grid cell in real space: in reciprocal space: 5.6148 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0312 -0.0046 -0.0000 0.9310 0.0018 -0.0000 -0.0116 6.0006 0.0000 0.0007 0.9357 50 0.000727851483510 975.1 49.46 -212.001401947634 -211.996282366772 -211.978157269500 -211.976855338604 0.0004 0.0516 -0.0003 -0.0879 unit vectors of box grid cell in real space: in reciprocal space: 5.6160 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0311 -0.0048 -0.0000 0.9312 0.0019 -0.0000 -0.0121 5.9952 0.0000 0.0007 0.9367 51 0.000750798415990 1013.4 51.37 -212.002248528818 -211.997132430998 -211.978298921356 -211.976862992683 0.0005 0.0569 -0.0003 -0.0914 unit vectors of box grid cell in real space: in reciprocal space: 5.6172 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0310 -0.0050 -0.0000 0.9314 0.0019 -0.0000 -0.0125 5.9898 0.0000 0.0008 0.9378 52 0.000775097871849 1051.5 53.30 -212.003093962807 -211.997981449389 -211.978439608498 -211.976853765679 0.0005 0.0626 -0.0003 -0.0949 unit vectors of box grid cell in real space: in reciprocal space: 5.6183 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0308 -0.0052 -0.0000 0.9316 0.0020 -0.0000 -0.0130 5.9842 0.0000 0.0008 0.9389 53 0.000803151344764 1089.3 55.23 -212.003974294513 -211.998865466378 -211.978619822256 -211.976864530454 0.0005 0.0686 -0.0003 -0.0986 unit vectors of box grid cell in real space: in reciprocal space: 5.6195 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0307 -0.0054 -0.0000 0.9318 0.0021 -0.0000 -0.0135 5.9785 0.0000 0.0008 0.9400 54 0.000834655378239 1126.6 57.16 -212.004869151370 -211.999764107974 -211.978821267199 -211.976876067362 0.0006 0.0751 -0.0003 -0.1022 unit vectors of box grid cell in real space: in reciprocal space: 5.6207 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0306 -0.0056 -0.0000 0.9320 0.0022 -0.0000 -0.0140 5.9728 0.0000 0.0009 0.9411 55 0.000866451543246 1163.4 59.12 -212.005773018384 -212.000671857274 -211.979037733590 -211.976884099438 0.0006 0.0821 -0.0003 -0.1059 unit vectors of box grid cell in real space: in reciprocal space: 5.6218 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0304 -0.0058 -0.0000 0.9322 0.0023 -0.0000 -0.0145 5.9669 0.0000 0.0009 0.9422 56 0.000895075496391 1199.5 61.13 -212.006691574810 -212.001594391654 -211.979274038501 -211.976895693210 0.0006 0.0894 -0.0003 -0.1097 unit vectors of box grid cell in real space: in reciprocal space: 5.6230 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0303 -0.0060 -0.0000 0.9325 0.0024 -0.0000 -0.0150 5.9610 0.0000 0.0009 0.9433 57 0.000919630116098 1234.7 63.21 -212.007691177429 -212.002598066240 -211.979598088503 -211.976978460710 0.0007 0.0972 -0.0003 -0.1136 unit vectors of box grid cell in real space: in reciprocal space: 5.6241 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0301 -0.0062 -0.0000 0.9327 0.0024 -0.0000 -0.0156 5.9549 0.0000 0.0010 0.9444 58 0.000942370848944 1268.9 65.34 -212.008835026045 -212.003746079163 -211.980077531270 -211.977196643521 0.0007 0.1055 -0.0003 -0.1175 unit vectors of box grid cell in real space: in reciprocal space: 5.6252 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0300 -0.0064 -0.0000 0.9329 0.0025 -0.0000 -0.0161 5.9488 0.0000 0.0010 0.9456 59 0.000966858189994 1301.6 67.49 -212.009751950812 -212.004667258467 -211.980347602007 -211.977180824912 0.0008 0.1143 -0.0003 -0.1214 unit vectors of box grid cell in real space: in reciprocal space: 5.6263 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0299 -0.0066 -0.0000 0.9331 0.0026 -0.0000 -0.0166 5.9426 0.0000 0.0010 0.9468 60 0.000995068458584 1332.8 69.65 -212.010664741967 -212.005584391782 -211.980636206674 -211.977155914585 0.0008 0.1235 -0.0003 -0.1254 unit vectors of box grid cell in real space: in reciprocal space: 5.6274 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0297 -0.0068 -0.0000 0.9333 0.0027 -0.0000 -0.0172 5.9364 0.0000 0.0011 0.9480 61 0.001025911549721 1362.3 71.80 -212.011586499360 -212.006510575889 -211.980958016359 -211.977136733794 0.0008 0.1333 -0.0003 -0.1295 unit vectors of box grid cell in real space: in reciprocal space: 5.6284 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0296 -0.0071 -0.0000 0.9335 0.0028 -0.0000 -0.0178 5.9300 0.0000 0.0011 0.9491 62 0.001056461387319 1390.0 73.97 -212.012514399897 -212.007442984296 -211.981309973544 -211.977122311931 0.0009 0.1436 -0.0003 -0.1336 unit vectors of box grid cell in real space: in reciprocal space: 5.6294 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0294 -0.0073 -0.0000 0.9337 0.0029 -0.0000 -0.0183 5.9237 0.0000 0.0011 0.9503 63 0.001084114866386 1415.7 76.18 -212.013440100029 -212.008373269831 -211.981683912131 -211.977106384063 0.0009 0.1544 -0.0004 -0.1378 unit vectors of box grid cell in real space: in reciprocal space: 5.6304 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0292 -0.0075 -0.0000 0.9339 0.0030 -0.0000 -0.0189 5.9172 0.0000 0.0012 0.9515 64 0.001108085992236 1439.3 78.46 -212.014369681421 -212.009307510349 -211.982087862556 -211.977097233519 0.0010 0.1658 -0.0004 -0.1421 unit vectors of box grid cell in real space: in reciprocal space: 5.6314 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0291 -0.0077 -0.0000 0.9340 0.0031 -0.0000 -0.0195 5.9107 0.0000 0.0012 0.9527 65 0.001129739720555 1460.5 80.79 -212.015297351149 -212.010239908971 -211.982519865113 -211.977091182056 0.0010 0.1777 -0.0004 -0.1464 unit vectors of box grid cell in real space: in reciprocal space: 5.6324 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0289 -0.0080 -0.0000 0.9342 0.0032 -0.0000 -0.0201 5.9042 0.0000 0.0013 0.9540 66 0.001151789819059 1479.0 83.13 -212.016217875063 -212.011165227430 -211.982979735067 -211.977085156827 0.0011 0.1902 -0.0004 -0.1507 unit vectors of box grid cell in real space: in reciprocal space: 5.6333 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0288 -0.0082 -0.0000 0.9344 0.0033 -0.0000 -0.0207 5.8977 0.0000 0.0013 0.9552 67 0.001177023145242 1494.9 85.47 -212.017128756229 -212.012080964386 -211.983469828924 -211.977078744062 0.0011 0.2033 -0.0004 -0.1551 unit vectors of box grid cell in real space: in reciprocal space: 5.6342 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0286 -0.0085 -0.0000 0.9346 0.0034 -0.0000 -0.0213 5.8911 0.0000 0.0013 0.9564 68 0.001206231710369 1507.8 87.80 -212.018031104894 -212.012988225280 -211.983993789760 -211.977075026267 0.0012 0.2169 -0.0004 -0.1596 unit vectors of box grid cell in real space: in reciprocal space: 5.6351 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0284 -0.0087 -0.0000 0.9348 0.0035 -0.0000 -0.0219 5.8845 0.0000 0.0014 0.9576 69 0.001236587644064 1517.8 90.13 -212.018916660935 -212.013878744905 -211.984542177249 -211.977067846660 0.0012 0.2312 -0.0004 -0.1641 unit vectors of box grid cell in real space: in reciprocal space: 5.6359 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0283 -0.0090 -0.0000 0.9349 0.0036 -0.0000 -0.0226 5.8778 0.0000 0.0014 0.9589 70 0.001263258664709 1524.9 92.50 -212.019798789854 -212.014765883669 -211.985125062063 -211.977072777276 0.0013 0.2460 -0.0004 -0.1686 unit vectors of box grid cell in real space: in reciprocal space: 5.6368 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0281 -0.0092 -0.0000 0.9351 0.0037 -0.0000 -0.0232 5.8712 0.0000 0.0015 0.9601 71 0.001283635074418 1529.2 94.93 -212.020661447457 -212.015633592296 -211.985725103666 -211.977075973335 0.0013 0.2614 -0.0004 -0.1732 unit vectors of box grid cell in real space: in reciprocal space: 5.6376 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0279 -0.0095 -0.0000 0.9352 0.0038 -0.0000 -0.0239 5.8646 0.0000 0.0015 0.9613 72 0.001300065777359 1530.3 97.41 -212.021498132985 -212.016475364686 -211.986339018130 -211.977072940377 0.0014 0.2774 -0.0004 -0.1779 unit vectors of box grid cell in real space: in reciprocal space: 5.6383 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0278 -0.0098 -0.0000 0.9354 0.0039 -0.0000 -0.0245 5.8579 0.0000 0.0016 0.9625 73 0.001317503086082 1528.1 99.90 -212.022310281342 -212.017292629919 -211.986973687800 -211.977067023322 0.0014 0.2940 -0.0004 -0.1826 unit vectors of box grid cell in real space: in reciprocal space: 5.6390 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0276 -0.0100 -0.0000 0.9355 0.0040 -0.0000 -0.0252 5.8513 0.0000 0.0016 0.9637 74 0.001338844025488 1522.7 102.38 -212.023086853714 -212.018074343171 -211.987621076471 -211.977048939839 0.0015 0.3112 -0.0004 -0.1874 unit vectors of box grid cell in real space: in reciprocal space: 5.6397 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0274 -0.0103 -0.0000 0.9357 0.0041 -0.0000 -0.0259 5.8447 0.0000 0.0016 0.9649 75 0.001363341648599 1514.2 104.82 -212.023848524116 -212.018841172747 -211.988300821034 -211.977040887402 0.0015 0.3290 -0.0004 -0.1922 unit vectors of box grid cell in real space: in reciprocal space: 5.6404 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0272 -0.0106 -0.0000 0.9358 0.0043 -0.0000 -0.0266 5.8381 0.0000 0.0017 0.9661 76 0.001388758818000 1502.6 107.24 -212.024581668502 -212.019579489214 -211.988996551789 -211.977030697604 0.0016 0.3474 -0.0004 -0.1970 unit vectors of box grid cell in real space: in reciprocal space: 5.6410 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0271 -0.0108 -0.0000 0.9360 0.0044 -0.0000 -0.0273 5.8316 0.0000 0.0017 0.9673 77 0.001413074339692 1488.1 109.67 -212.025286131150 -212.020289131314 -211.989705481141 -211.977019773425 0.0016 0.3664 -0.0004 -0.2019 unit vectors of box grid cell in real space: in reciprocal space: 5.6416 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0269 -0.0111 -0.0000 0.9361 0.0045 -0.0000 -0.0280 5.8251 0.0000 0.0018 0.9685 78 0.001433998069020 1470.6 112.15 -212.025965203659 -212.020973384767 -211.990427740558 -211.977012922269 0.0017 0.3860 -0.0004 -0.2069 unit vectors of box grid cell in real space: in reciprocal space: 5.6422 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0267 -0.0114 -0.0000 0.9362 0.0046 -0.0000 -0.0287 5.8187 0.0000 0.0018 0.9697 79 0.001449691273803 1450.3 114.66 -212.026617298050 -212.021630655764 -211.991158585187 -211.977009757534 0.0017 0.4061 -0.0004 -0.2119 unit vectors of box grid cell in real space: in reciprocal space: 5.6427 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0265 -0.0117 -0.0000 0.9363 0.0047 -0.0000 -0.0294 5.8123 0.0000 0.0019 0.9708 80 0.001461560570332 1427.5 117.19 -212.027240777061 -212.022259301519 -211.991896152760 -211.977009589736 0.0017 0.4268 -0.0004 -0.2169 unit vectors of box grid cell in real space: in reciprocal space: 5.6432 0.0002 -0.0000 1.0000 -0.0000 0.0000 0.0001 6.0264 -0.0120 -0.0000 0.9364 0.0049 -0.0000 -0.0301 5.8060 0.0000 0.0019 0.9720 81 0.001474459980015 1402.1 119.70 -212.027831133698 -212.022854809529 -211.992638860592 -211.977008635513 0.0018 0.4481 -0.0004 -0.2220 unit vectors of box grid cell in real space: in reciprocal space: 5.6437 0.0001 -0.0001 1.0000 -0.0000 0.0000 0.0001 6.0262 -0.0123 -0.0000 0.9365 0.0050 -0.0000 -0.0309 5.7997 0.0000 0.0020 0.9731 82 0.001491925469629 1374.2 122.16 -212.028391609874 -212.023420416018 -211.993391202597 -211.977010595535 0.0018 0.4699 -0.0004 -0.2271 unit vectors of box grid cell in real space: in reciprocal space: 5.6441 0.0001 -0.0001 1.0000 -0.0000 0.0000 0.0000 6.0260 -0.0126 -0.0000 0.9366 0.0051 -0.0000 -0.0316 5.7935 0.0000 0.0020 0.9742 83 0.001512480040835 1344.2 124.57 -212.028923386997 -212.023957296947 -211.994150435427 -211.977016965577 0.0019 0.4922 -0.0004 -0.2323 unit vectors of box grid cell in real space: in reciprocal space: 5.6445 0.0001 -0.0001 1.0000 -0.0000 0.0000 0.0000 6.0258 -0.0129 -0.0000 0.9367 0.0052 -0.0000 -0.0324 5.7874 0.0000 0.0021 0.9753 84 0.001532103770257 1312.2 126.96 -212.029422824222 -212.024461806645 -211.994906540746 -211.977024453691 0.0019 0.5151 -0.0004 -0.2375 unit vectors of box grid cell in real space: in reciprocal space: 5.6448 0.0001 -0.0001 1.0000 -0.0000 0.0000 0.0000 6.0257 -0.0132 -0.0000 0.9368 0.0054 -0.0000 -0.0332 5.7814 0.0000 0.0021 0.9764 85 0.001548337609492 1278.5 129.35 -212.029881523642 -212.024925542709 -211.995646317420 -211.977024976408 0.0020 0.5385 -0.0004 -0.2428 unit vectors of box grid cell in real space: in reciprocal space: 5.6452 0.0001 -0.0001 1.0000 -0.0000 0.0000 0.0000 6.0255 -0.0135 -0.0000 0.9369 0.0055 -0.0000 -0.0340 5.7754 0.0000 0.0022 0.9775 86 0.001560808585800 1243.2 131.75 -212.030310075755 -212.025359091076 -211.996377435144 -211.977029206703 0.0020 0.5623 -0.0004 -0.2481 unit vectors of box grid cell in real space: in reciprocal space: 5.6454 0.0001 -0.0001 1.0000 -0.0000 0.0000 0.0000 6.0253 -0.0138 -0.0000 0.9370 0.0056 -0.0000 -0.0348 5.7696 0.0000 0.0022 0.9785 87 0.001570500290783 1206.6 134.14 -212.030703157428 -212.025757124055 -211.997092853086 -211.977031680967 0.0020 0.5867 -0.0004 -0.2534 unit vectors of box grid cell in real space: in reciprocal space: 5.6457 0.0001 -0.0001 1.0000 -0.0000 0.0000 0.0000 6.0252 -0.0142 -0.0000 0.9370 0.0058 -0.0000 -0.0356 5.7638 0.0000 0.0023 0.9795 88 0.001579916564360 1168.8 136.50 -212.031056701185 -212.026115569711 -211.997788309219 -211.977028081005 0.0021 0.6115 -0.0005 -0.2588 unit vectors of box grid cell in real space: in reciprocal space: 5.6459 0.0001 -0.0001 1.0000 -0.0000 0.0000 0.0000 6.0250 -0.0145 -0.0000 0.9371 0.0059 -0.0000 -0.0364 5.7582 0.0000 0.0024 0.9805 89 0.001591519631957 1130.0 138.80 -212.031377880649 -212.026441597316 -211.998470612358 -211.977025073946 0.0021 0.6368 -0.0005 -0.2643 unit vectors of box grid cell in real space: in reciprocal space: 5.6461 0.0001 -0.0001 1.0000 -0.0000 0.0000 0.0000 6.0248 -0.0148 -0.0000 0.9372 0.0061 -0.0000 -0.0372 5.7527 0.0000 0.0024 0.9815 90 0.001604960401378 1090.4 141.05 -212.031655375380 -212.026723882446 -211.999125169624 -211.977010575568 0.0022 0.6625 -0.0005 -0.2697 unit vectors of box grid cell in real space: in reciprocal space: 5.6462 0.0001 -0.0001 1.0000 -0.0000 0.0000 0.0000 6.0246 -0.0151 -0.0000 0.9372 0.0062 -0.0000 -0.0380 5.7472 0.0000 0.0025 0.9824 91 0.001617964207920 1050.3 143.24 -212.031907753021 -212.026980989396 -211.999765590731 -211.977002436089 0.0022 0.6886 -0.0005 -0.2752 unit vectors of box grid cell in real space: in reciprocal space: 5.6463 0.0001 -0.0001 1.0000 -0.0000 0.0000 0.0000 6.0245 -0.0155 -0.0000 0.9372 0.0063 -0.0000 -0.0389 5.7419 0.0000 0.0025 0.9834 92 0.001629059196152 1009.9 145.40 -212.032132623350 -212.027210524964 -212.000385620843 -211.976997663653 0.0022 0.7151 -0.0005 -0.2808 unit vectors of box grid cell in real space: in reciprocal space: 5.6464 0.0000 -0.0001 1.0000 -0.0000 0.0000 0.0000 6.0243 -0.0158 -0.0000 0.9373 0.0065 -0.0000 -0.0397 5.7367 0.0000 0.0026 0.9843 93 0.001637891188745 969.4 147.54 -212.032333257400 -212.027415757275 -212.000985854486 -211.976998834273 0.0023 0.7421 -0.0005 -0.2863 unit vectors of box grid cell in real space: in reciprocal space: 5.6464 0.0000 -0.0001 1.0000 -0.0000 0.0000 0.0000 6.0242 -0.0162 -0.0000 0.9373 0.0066 -0.0000 -0.0406 5.7316 0.0000 0.0026 0.9852 94 0.001644668933195 929.0 149.63 -212.032498140489 -212.027585168964 -212.001552615872 -211.976993485713 0.0023 0.7693 -0.0005 -0.2920 unit vectors of box grid cell in real space: in reciprocal space: 5.6465 0.0000 -0.0001 1.0000 -0.0000 0.0000 0.0000 6.0240 -0.0165 -0.0000 0.9373 0.0068 -0.0000 -0.0415 5.7267 0.0000 0.0027 0.9860 95 0.001650619706719 888.8 151.67 -212.032640690612 -212.027732175599 -212.002098384596 -211.976994066205 0.0023 0.7970 -0.0005 -0.2976 unit vectors of box grid cell in real space: in reciprocal space: 5.6464 0.0000 -0.0001 1.0000 -0.0000 0.0000 0.0000 6.0238 -0.0169 -0.0000 0.9374 0.0069 -0.0001 -0.0423 5.7218 0.0000 0.0028 0.9868 96 0.001657458432585 848.9 153.63 -212.032760258367 -212.027856125433 -212.002622210908 -211.976998911648 0.0023 0.8250 -0.0005 -0.3033 unit vectors of box grid cell in real space: in reciprocal space: 5.6464 0.0000 -0.0001 1.0000 -0.0000 0.0000 0.0000 6.0237 -0.0172 -0.0000 0.9374 0.0071 -0.0001 -0.0432 5.7171 0.0000 0.0028 0.9876 97 0.001665674240427 809.6 155.52 -212.032857827581 -212.027958000031 -212.003123598841 -211.977007872070 0.0024 0.8533 -0.0005 -0.3090 unit vectors of box grid cell in real space: in reciprocal space: 5.6463 -0.0000 -0.0001 1.0000 0.0000 0.0000 -0.0000 6.0235 -0.0176 0.0000 0.9374 0.0072 -0.0001 -0.0442 5.7125 0.0000 0.0029 0.9884 98 0.001673897041946 770.9 157.34 -212.032932395589 -212.028036794770 -212.003598530846 -211.977018959707 0.0024 0.8819 -0.0005 -0.3148 unit vectors of box grid cell in real space: in reciprocal space: 5.6461 -0.0000 -0.0001 1.0000 0.0000 0.0000 -0.0000 6.0234 -0.0179 0.0000 0.9374 0.0074 -0.0001 -0.0451 5.7081 0.0000 0.0029 0.9892 99 0.001680114684686 733.0 159.10 -212.032976123318 -212.028084669187 -212.004035726521 -211.977023360563 0.0024 0.9107 -0.0005 -0.3206 * 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) -20.85933 100 Pressure of Nuclei (GPa) 0.18756 100 Pressure Total (GPa) -0.99039 100 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 total energy = -212.03299623106 Hartree a.u. kinetic energy = 94.67490 Hartree a.u. electrostatic energy = -198.34783 Hartree a.u. esr = 0.42809 Hartree a.u. eself = 210.64152 Hartree a.u. pseudopotential energy = -96.42249 Hartree a.u. n-l pseudopotential energy = 36.64063 Hartree a.u. exchange-correlation energy = -48.57821 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -23.45 -22.85 -22.63 -22.06 -21.98 -21.76 -21.59 -21.53 -21.49 -21.44 -21.33 -21.26 -11.19 -11.09 -10.82 -10.37 -8.73 -8.59 -8.36 -8.19 -8.11 -8.03 -7.99 -7.18 -6.05 -6.02 -6.01 -5.87 -5.74 -5.38 -5.29 -5.05 -4.93 -4.58 -4.51 -4.15 -4.09 -3.97 -3.92 -3.81 -3.77 -3.73 -3.67 -3.23 -2.98 -2.87 -2.80 -2.63 Allocated memory (kb) = 89900 CELL_PARAMETERS 9.41021020 -0.00001546 -0.00008973 -0.00001871 16.06226951 -0.07511827 -0.00010165 -0.04784527 9.51345838 System Density [g/cm^3] : 2.8055793303 System Volume [A.U.^3] : 1437.9190623693 Center of mass square displacement (a.u.): 0.106915 Total stress (GPa) -3.57424119 0.00847113 -0.01158973 0.00847113 0.68715865 -1.13903687 -0.01158973 -1.13903686 -0.08407723 ATOMIC_POSITIONS O 0.31670646630705E+01 0.14905327429102E+02 0.10048646718790E+01 O 0.78716388467773E+01 0.68742085525820E+01 0.10285088355051E+01 O 0.22156085205382E+01 0.59915426345777E+01 0.43404661705774E+01 O 0.69212451378510E+01 0.14023702616196E+02 0.43167759610516E+01 O 0.39733632925099E+01 0.11039821189619E+02 0.71461867934898E+01 O 0.86785498990548E+01 0.30080368815951E+01 0.71709683145201E+01 O 0.39717681204338E+01 0.48961538241043E+01 0.86621843536565E+01 O 0.86769930665843E+01 0.12927084086105E+02 0.86389394644552E+01 O 0.31669890993841E+01 0.11052545383170E+01 0.52914154909535E+01 O 0.78725597422908E+01 0.91370315962083E+01 0.52674862752715E+01 O 0.22160875341546E+01 0.10018034331918E+02 0.19518110514704E+01 O 0.69209378242683E+01 0.19871792389731E+01 0.19761740494682E+01 Si 0.31834452591868E+00 0.80063022281441E+01 0.31470711175232E+01 Si 0.50237346039934E+01 -0.25127372201529E-01 0.31712247783936E+01 Si 0.21428646635375E+01 0.12262615487189E+02 -0.90103478489736E-01 Si 0.68478575637648E+01 0.42318166435203E+01 -0.66268058653044E-01 Si 0.21421385150828E+01 0.37480627264229E+01 0.63842652329368E+01 Si 0.68477522465035E+01 0.11779716402788E+02 0.63603667359681E+01 ATOMIC_VELOCITIES O -0.11754250245276E-03 0.16194295861267E-03 -0.21019752552008E-03 O -0.11776841119349E-03 0.16117245492413E-03 -0.21150674108517E-03 O 0.18346064086011E-03 0.26764622586660E-04 -0.57002724100974E-04 O 0.18254099431538E-03 0.28551221860894E-04 -0.58580510117570E-04 O -0.70349995304839E-04 -0.19437108896243E-03 -0.23442498645599E-03 O -0.69928757760473E-04 -0.19365843942803E-03 -0.23385713175383E-03 O -0.71637428334499E-04 0.19432382861447E-03 0.23086400252300E-03 O -0.71881151182183E-04 0.19441735434850E-03 0.23199212040001E-03 O -0.11389748560519E-03 -0.16495117939390E-03 0.21158105651877E-03 O -0.11331375151890E-03 -0.16521840309683E-03 0.21016680649818E-03 O 0.17977145791124E-03 -0.35154947575013E-04 0.59468751311313E-04 O 0.18009549537169E-03 -0.35644637273029E-04 0.61008991992042E-04 Si 0.91763530629699E-04 0.25382924447480E-05 0.26280067381635E-06 Si 0.93055200822473E-04 0.16593046102993E-05 -0.50733245519463E-06 Si -0.43228679994643E-04 0.22196242635073E-04 -0.55362578678198E-04 Si -0.44086655373168E-04 0.23598875749545E-04 -0.54591564996052E-04 Si -0.42969371939157E-04 -0.18491494202974E-04 0.54455996099280E-04 Si -0.42847798491624E-04 -0.19029075644908E-04 0.56021473522102E-04 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 2.24E+02 6.1375E-02 2 3.45E+01 3.9142E-02 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 100 0.001684117864789 696.0 160.81 -212.032996231061 -212.028108842685 -212.004440855460 -211.977027209603 0.0024 0.9399 -0.0005 -0.3264 writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/sio2_93.save restart file written in 0.135 sec. Averaged Physical Quantities accumulated this run ekinc : 0.00079 0.00079 (AU) ekin : 94.62836 94.62836 (AU) epot : -343.16335 -343.16335 (AU) total energy : -212.00502 -212.00502 (AU) temperature : 61.81360 61.81360 (K ) enthalpy : -211.99993 -211.99993 (AU) econs : -211.98343 -211.98343 (AU) pressure : -3.82298 -3.82298 (Gpa) volume : 1496.34601 1496.34601 (AU) Called by MAIN_LOOP: initialize : 5.95s CPU 1.68s WALL ( 1 calls) main_loop : 158.83s CPU 55.96s WALL ( 100 calls) cpr_total : 158.86s CPU 56.18s WALL ( 1 calls) Called by INIT_RUN: init_readfil : 0.20s CPU 0.16s WALL ( 1 calls) Called by CPR: cpr_md : 158.86s CPU 56.18s WALL ( 100 calls) move_electro : 128.49s CPU 36.98s WALL ( 100 calls) Called by CELL_DYNAMICS: formf : 0.71s CPU 0.27s WALL ( 101 calls) Called by move_electrons: rhoofr : 80.35s CPU 23.52s WALL ( 100 calls) vofrho : 4.93s CPU 1.52s WALL ( 100 calls) dforce : 13.62s CPU 3.41s WALL ( 2400 calls) calphi : 0.96s CPU 0.52s WALL ( 100 calls) newd : 12.12s CPU 3.86s WALL ( 100 calls) nlfl : 0.23s CPU 0.06s WALL ( 100 calls) Called by ortho: ortho_iter : 1.52s CPU 0.40s 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 : 11.72s CPU 4.19s WALL ( 100 calls) updatc : 0.70s CPU 0.27s WALL ( 100 calls) Small boxes: rhov : 7.63s CPU 2.14s WALL ( 100 calls) fftb : 7.66s CPU 2.35s WALL ( 9800 calls) Low-level routines: prefor : 0.23s CPU 0.13s WALL ( 401 calls) nlfq : 15.99s CPU 4.00s WALL ( 100 calls) nlsm1 : 9.64s CPU 2.42s WALL ( 301 calls) nlsm2 : 15.96s CPU 4.00s WALL ( 100 calls) fft : 8.38s CPU 3.31s WALL ( 1300 calls) ffts : 0.67s CPU 0.17s WALL ( 200 calls) fftw : 11.01s CPU 3.56s WALL ( 7200 calls) betagx : 3.53s CPU 0.91s WALL ( 1 calls) qradx : 1.60s CPU 0.41s WALL ( 1 calls) nlinit : 5.73s 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 : 0.19s CPU 0.14s WALL ( 1 calls) strucf : 0.08s CPU 0.02s WALL ( 101 calls) calbec : 1.13s CPU 0.28s WALL ( 101 calls) CP : 2m44.86s CPU 0m57.91s WALL This run was terminated on: 23:39:52 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=