Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:38:42 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-1.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 = -1 from_scratch Number of MD Steps = 20 Print out every 20 MD Steps Reads from unit = 90 Writes to unit = 91 MD Simulation time step = 5.00 Electronic fictitious mass (emass) = 700.00 emass cut-off = 3.00 Simulation Cell Parameters (from input) external pressure = 0.00 [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 3600 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.10E-08, max = 300 verlet algorithm for electron dynamics with friction frice = 0.2000 , grease = 1.0000 Electron dynamics : the temperature is not controlled initial random displacement of el. coordinates with amplitude= 0.010000 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 not allowed to move 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 read from input file Cell Dynamics Parameters (from STDIN) ------------------------------------- Starting cell generated from CELLDM Constant VOLUME Molecular dynamics cell parameters are not allowed to move Verbosity: iverbosity = 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 ------------------------------ ibrav = 8 cell parameters read from input file 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 Wave Initialization: random initial wave-functions Occupation number from init nbnd = 48 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 formf: eself= 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 from rhoofr: total integrated electronic density in g-space = 96.000000 in r-space = 96.000000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1 8.193012436558234 0.0 0.00 -20.900041955293 -20.900041955293 -20.900041955293 -12.707029518735 0.0000 0.0000 0.0000 0.0000 2 19.473752507313129 0.0 0.00 -43.993294672154 -43.993294672154 -43.993294672154 -24.519542164840 0.0000 0.0000 0.0000 0.0000 3 28.541511850153036 0.0 0.00 -73.118034541738 -73.118034541738 -73.118034541738 -44.576522691585 0.0000 0.0000 0.0000 0.0000 4 32.531686946068909 0.0 0.00 -102.215355817244 -102.215355817244 -102.215355817244 -69.683668871175 0.0000 0.0000 0.0000 0.0000 5 31.489033605436472 0.0 0.00 -127.114776653473 -127.114776653473 -127.114776653473 -95.625743048037 0.0000 0.0000 0.0000 0.0000 6 27.130853515129502 0.0 0.00 -146.218135012818 -146.218135012818 -146.218135012818 -119.087281497689 0.0000 0.0000 0.0000 0.0000 7 21.542744785881069 0.0 0.00 -159.931227697718 -159.931227697718 -159.931227697718 -138.388482911837 0.0000 0.0000 0.0000 0.0000 8 16.255471480079965 0.0 0.00 -169.546099270533 -169.546099270533 -169.546099270533 -153.290627790453 0.0000 0.0000 0.0000 0.0000 9 11.995945636556087 0.0 0.00 -176.397091147817 -176.397091147817 -176.397091147817 -164.401145511261 0.0000 0.0000 0.0000 0.0000 10 8.882580159767443 0.0 0.00 -181.496771151164 -181.496771151164 -181.496771151164 -172.614190991396 0.0000 0.0000 0.0000 0.0000 11 6.726961381592686 0.0 0.00 -185.494784451864 -185.494784451864 -185.494784451864 -178.767823070272 0.0000 0.0000 0.0000 0.0000 12 5.258574141907735 0.0 0.00 -188.765526294890 -188.765526294890 -188.765526294890 -183.506952152983 0.0000 0.0000 0.0000 0.0000 13 4.239192225461252 0.0 0.00 -191.512164804806 -191.512164804806 -191.512164804806 -187.272972579345 0.0000 0.0000 0.0000 0.0000 14 3.498757127345367 0.0 0.00 -193.846081274240 -193.846081274240 -193.846081274240 -190.347324146895 0.0000 0.0000 0.0000 0.0000 15 2.931416371299498 0.0 0.00 -195.836207179759 -195.836207179759 -195.836207179759 -192.904790808459 0.0000 0.0000 0.0000 0.0000 16 2.477745837915712 0.0 0.00 -197.534682283579 -197.534682283579 -197.534682283579 -195.056936445663 0.0000 0.0000 0.0000 0.0000 17 2.106433474669167 0.0 0.00 -198.987288460643 -198.987288460643 -198.987288460643 -196.880854985974 0.0000 0.0000 0.0000 0.0000 18 1.800545599648065 0.0 0.00 -200.235820553558 -200.235820553558 -200.235820553558 -198.435274953910 0.0000 0.0000 0.0000 0.0000 19 1.549188114352228 0.0 0.00 -201.317318889739 -201.317318889739 -201.317318889739 -199.768130775387 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 20 total energy = -202.26293047384 Hartree a.u. kinetic energy = 101.88223 Hartree a.u. electrostatic energy = -198.29345 Hartree a.u. esr = 0.42693 Hartree a.u. eself = 210.64152 Hartree a.u. pseudopotential energy = -96.76824 Hartree a.u. n-l pseudopotential energy = 38.56061 Hartree a.u. exchange-correlation energy = -47.64407 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -26.98 -25.31 -24.09 -23.93 -23.53 -23.31 -23.04 -22.59 -22.29 -21.81 -19.51 -18.07 -12.34 -11.94 -10.81 -10.36 -10.11 -9.28 -9.19 -8.75 -8.30 -8.08 -7.93 -7.44 -6.92 -6.75 -6.66 -6.32 -6.17 -5.81 -5.73 -5.49 -5.33 -5.13 -5.04 -4.59 -4.28 -3.96 -3.81 -2.42 -2.20 -1.14 0.96 3.91 6.90 7.50 7.94 9.29 Allocated memory (kb) = 22144 CELL_PARAMETERS 9.28990000 0.00000000 0.00000000 0.00000000 16.09066419 0.00000000 0.00000000 0.00000000 10.21470954 System Density [g/cm^3] : 2.6420799903 System Volume [A.U.^3] : 1526.9015377315 Center of mass square displacement (a.u.): 0.000000 ATOMIC_POSITIONS O 0.31882936800000E+01 0.14832370390000E+02 0.12288296100000E+01 O 0.78323146900000E+01 0.67870403900000E+01 0.12288296100000E+01 O 0.20744346700000E+01 0.59953799200000E+01 0.47375825000000E+01 O 0.67203136600000E+01 0.14042318980000E+02 0.47375825000000E+01 O 0.39630713400000E+01 0.11269898260000E+02 0.78786058200000E+01 O 0.86080213400000E+01 0.32229592000000E+01 0.78786058200000E+01 O 0.39630713400000E+01 0.48191526700000E+01 0.91462513300000E+01 O 0.86080213400000E+01 0.12864482670000E+02 0.91462513300000E+01 O 0.31873646900000E+01 0.12566805500000E+01 0.55802960700000E+01 O 0.78332436800000E+01 0.93020105500000E+01 0.55802960700000E+01 O 0.20753636600000E+01 0.10092061950000E+02 0.20735861300000E+01 O 0.67193846700000E+01 0.20467319500000E+01 0.20735861300000E+01 Si 0.28891589000000E+00 0.80453300000000E+01 0.34045628400000E+01 Si 0.49338658900000E+01 0.00000000000000E+00 0.34045628400000E+01 Si 0.21338900300000E+01 0.12277173580000E+02 -0.41880310000000E-01 Si 0.67788400300000E+01 0.42318435800000E+01 -0.41880310000000E-01 Si 0.21338900300000E+01 0.38134864200000E+01 0.68520274700000E+01 Si 0.67788400300000E+01 0.11858816420000E+02 0.68520274700000E+01 ATOMIC_VELOCITIES O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00E+00 0.0000E+00 2 0.00E+00 0.0000E+00 20 1.343468244404254 0.0 0.00 -202.262930473845 -202.262930473845 -202.262930473845 -200.919462229441 0.0000 0.0000 0.0000 0.0000 writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/sio2_91.save restart file written in 0.079 sec. Averaged Physical Quantities accumulated this run ekinc : 11.89844 11.89844 (AU) ekin : 114.37716 114.37716 (AU) epot : -305.15060 -305.15060 (AU) total energy : -157.83618 -157.83618 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : -157.83618 -157.83618 (AU) econs : -157.83618 -157.83618 (AU) pressure : 0.00000 0.00000 (Gpa) volume : 1526.90154 1526.90154 (AU) Called by MAIN_LOOP: initialize : 2.63s CPU 0.73s WALL ( 1 calls) main_loop : 9.85s CPU 3.25s WALL ( 20 calls) cpr_total : 9.89s CPU 3.40s WALL ( 1 calls) Called by INIT_RUN: Called by CPR: cpr_md : 9.89s CPU 3.40s WALL ( 20 calls) move_electro : 7.15s CPU 2.28s WALL ( 20 calls) Called by move_electrons: rhoofr : 2.01s CPU 0.78s WALL ( 21 calls) vofrho : 0.68s CPU 0.21s WALL ( 21 calls) dforce : 2.83s CPU 0.71s WALL ( 504 calls) calphi : 0.19s CPU 0.11s WALL ( 21 calls) newd : 1.76s CPU 0.57s WALL ( 21 calls) Called by ortho: ortho_iter : 0.30s CPU 0.08s WALL ( 21 calls) rsg : 0.01s CPU 0.01s WALL ( 21 calls) rhoset : 0.12s CPU 0.11s WALL ( 21 calls) sigset : 0.11s CPU 0.11s WALL ( 21 calls) tauset : 0.11s CPU 0.11s WALL ( 21 calls) ortho : 2.41s CPU 0.86s WALL ( 21 calls) updatc : 0.14s CPU 0.06s WALL ( 21 calls) Small boxes: rhov : 1.36s CPU 0.40s WALL ( 21 calls) fftb : 1.14s CPU 0.37s WALL ( 1554 calls) Low-level routines: prefor : 0.03s CPU 0.01s WALL ( 21 calls) nlsm1 : 2.03s CPU 0.51s WALL ( 64 calls) fft : 0.56s CPU 0.22s WALL ( 84 calls) ffts : 0.14s CPU 0.03s WALL ( 42 calls) fftw : 2.32s CPU 0.74s WALL ( 1512 calls) betagx : 1.21s CPU 0.31s WALL ( 1 calls) qradx : 0.50s CPU 0.13s WALL ( 1 calls) gram : 0.02s CPU 0.01s WALL ( 1 calls) nlinit : 2.03s CPU 0.52s WALL ( 1 calls) init_dim : 0.02s CPU 0.01s WALL ( 1 calls) newnlinit : 0.01s CPU 0.00s WALL ( 1 calls) from_scratch : 0.58s CPU 0.19s WALL ( 1 calls) strucf : 0.00s CPU 0.00s WALL ( 1 calls) calbec : 0.27s CPU 0.07s WALL ( 22 calls) CP : 12.56s CPU 4.18s WALL This run was terminated on: 23:38:46 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=