Program CP v.6.0 (svn rev. 13079) starts on 12Feb2017 at 1:49:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 192 processor cores Number of MPI processes: 192 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 192 Dumping input parameters Reading input from ion_dyn2.in Job Title: Zigzag-GO + 36 H2O Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : ./pseudo/C.blyp-van_ak.UPF file type is UPF v.1 Reading pseudopotential for specie # 2 from file : ./pseudo/O.blyp-van_ak.UPF file type is UPF v.1 Reading pseudopotential for specie # 3 from file : ./pseudo/H.blyp-van_ak.UPF file type is UPF v.1 Main Simulation Parameters (from input) --------------------------------------- Restart Mode = 1 restart Number of MD Steps = 2 Print out every 10 MD Steps Reads from unit = 54 Writes to unit = 55 MD Simulation time step = 5.00 Electronic fictitious mass (emass) = 400.00 emass cut-off = 2.50 Simulation Cell Parameters (from input) external pressure = 0.00 [KBar] wmass (calculated) = 304887.72 [AU] initial cell from CELL_PARAMETERS card 32.51322831 0.00000000 0.00000000 0.00000000 28.35262290 0.00000000 0.00000000 0.00000000 42.80718337 ibrav = 0 alat = 32.51322831 a1 = 32.51322831 0.00000000 0.00000000 a2 = 0.00000000 28.35262290 0.00000000 a3 = 0.00000000 0.00000000 42.80718337 b1 = 0.03075671 0.00000000 0.00000000 b2 = 0.00000000 0.03527011 0.00000000 b3 = 0.00000000 0.00000000 0.02336057 omega = 39461.17279435 ======================================== | CONJUGATE GRADIENT | ======================================== | iterations = 250 | | conv_thr = 0.00000100000 a.u. | | passop = 0.30000 a.u. | | niter_cg_restart = 20 | ======================================== ------------------------------------- Parameters for Dispersion Correction: ------------------------------------- atom VdW radius C_6 C 2.744 60.710 O 2.536 24.284 H 1.892 4.857 Energy Cut-offs --------------- Ecutwfc = 40.0 Ry, Ecutrho = 400.0 Ry, Ecuts = 160.0 Ry Gcutwfc = 32.7 , Gcutrho = 103.5 Gcuts = 65.5 NOTA BENE: refg, mmx = 0.050000 9600 Orthog. with Gram-Schmidt Electron dynamics with conjugate gradient Electron dynamics : the temperature is not controlled Electronic states ----------------- Number of Electron = 832, of States = 416 Occupation numbers : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 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 LYP B88 BLYP ( 1 3 1 3 0 0) Ions Simulation Parameters -------------------------- Ions are allowed to move Ions dynamics with newton equations the temperature is computed for 732 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 = 96 mass = 21894.17 (a.u.), 12.01 (amu) rcmax = 0.80 (a.u.) 1.157983 2.093964 0.564355 17.616960 2.077695 0.472186 5.279627 9.211496 0.950410 21.652861 9.225067 0.044279 9.412478 16.274755 0.803915 25.657245 16.297722 -0.069071 13.515209 23.348967 1.124168 29.737713 23.415064 -0.241274 1.285633 25.729472 -0.238419 17.652019 25.802442 0.649854 5.395750 4.471101 0.614681 21.662100 4.471118 0.197302 9.526187 11.563169 0.508945 25.655399 11.601858 0.007544 13.629762 18.658116 0.407433 29.720683 18.680997 -0.061779 1.307537 21.004200 -0.778795 17.655142 20.986721 0.316156 5.380319 -0.224347 -0.218512 21.636864 -0.238374 0.200841 9.406091 6.824471 -0.067050 25.690173 6.862759 0.110544 13.458402 13.949412 -0.509469 29.600991 13.957555 0.333556 1.194067 16.281956 -0.118476 17.606781 16.258714 0.055428 5.324737 23.391122 0.041702 21.656997 23.402826 0.143033 9.413646 2.091355 0.450868 25.667373 2.116344 0.046146 13.475433 9.178029 -0.021772 29.716959 9.239840 0.361558 1.243109 11.555998 0.724984 17.628684 11.631378 -0.059683 5.418074 18.659869 0.331398 21.653820 18.654201 -0.031755 9.546200 25.755475 0.829010 25.663787 25.775640 -0.015003 13.635587 4.488469 0.609527 29.718683 4.499805 0.178102 1.199920 6.831017 1.272513 17.657573 6.809136 0.240665 5.292861 13.973850 1.170431 21.629465 13.943634 -0.057965 9.419957 21.001843 1.306882 25.688568 21.044099 -0.097092 13.564399 -0.205426 1.607969 29.625723 -0.219853 -0.242390 -0.079099 -0.150602 -0.761637 16.332588 -0.259208 0.780639 3.897379 6.848541 0.087845 20.279958 6.839585 0.181236 8.008727 13.907342 -0.011395 24.325097 13.947546 -0.064220 12.134650 21.042591 0.104136 28.334887 21.055032 -0.165160 -0.151136 23.422456 -0.324908 16.312838 23.360737 0.950870 3.950375 2.076084 0.750520 20.291451 2.103929 0.266109 8.083355 9.201153 0.871656 24.302831 9.230623 0.041463 12.214653 16.292373 0.600269 28.326944 16.282150 0.079108 3.861580 25.746720 0.030755 20.308310 25.769625 0.305318 7.941423 4.464551 0.518704 24.313640 4.482105 0.119820 12.061992 11.569592 0.230318 28.331217 11.626367 0.202414 -0.159862 14.030346 1.052575 16.302125 13.921011 -0.075315 3.858173 21.025042 0.716064 20.276242 21.021095 0.117813 7.972999 -0.263715 1.257478 24.332269 -0.231640 0.058683 12.157988 6.852735 1.035427 28.330554 6.872979 0.215824 -0.194604 9.251426 0.644723 16.265306 9.191654 -0.209815 3.989456 16.264951 -0.003206 20.285631 16.286317 -0.014590 8.116339 23.396632 0.382301 24.305010 23.411113 -0.003192 12.218016 2.106286 0.533413 28.340710 2.101818 -0.052084 3.828051 11.574429 0.802992 20.301879 11.598206 -0.011983 7.945915 18.651012 0.667635 24.306043 18.666368 -0.091210 12.083961 25.755922 1.049615 28.345251 25.804200 -0.160630 16.237194 4.478401 0.456373 16.231768 18.648985 0.241898 -0.236906 4.493189 0.532434 -0.208958 18.674263 -0.195246 Species 2 atoms = 60 mass = 29165.12 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.) 2.440254 1.617735 3.038863 6.791727 8.984436 3.323668 10.955216 15.985461 3.150392 14.901494 23.063538 3.509310 2.742785 15.823394 -2.446634 7.041848 23.190847 -2.206832 10.884530 1.755551 -1.935932 14.580655 8.955590 -2.581113 3.496402 7.011548 -2.633054 7.626362 14.017925 -2.735363 12.008037 21.507428 -2.641115 1.921905 21.057385 -3.502390 5.768737 0.260067 -2.935026 9.464502 7.109946 -2.824327 13.040665 14.289576 -3.299118 3.132542 21.151509 3.382788 7.380740 -0.230535 3.925027 11.878770 7.218819 3.806831 1.465670 6.995891 4.044914 5.351222 14.614095 3.866695 9.538709 21.254358 4.048237 13.536879 0.271013 4.355722 0.089924 0.350511 -3.495938 -0.199779 14.617600 3.840910 6.181046 12.199354 8.265770 6.873893 22.452671 11.375983 9.578139 2.185642 11.293559 30.418252 8.472322 7.610745 27.944893 3.973289 5.929029 17.623289 15.854222 6.353853 27.331014 17.122594 9.917878 13.751133 27.928625 12.179396 20.742056 10.405666 6.975167 4.471171 28.736386 11.158552 11.328712 11.679412 6.570040 16.645958 26.386149 7.825822 16.104617 11.859454 9.164912 2.526563 8.889169 10.449024 17.112268 20.955279 7.875640 6.544392 17.421471 9.054945 23.737662 24.802276 6.243883 28.138855 -0.870649 7.564726 30.246827 19.518251 6.387859 8.462096 3.918194 6.471558 11.477791 23.380281 13.668473 15.490341 4.792701 6.219514 27.909284 13.151184 6.742032 25.199586 -0.466412 11.851148 22.815344 5.003076 6.791834 4.578885 25.226958 7.358493 14.367938 19.928074 12.041059 3.802513 4.656355 8.028478 32.078367 24.520536 6.273337 20.779094 0.925524 9.285953 16.923351 3.695835 11.167938 18.078054 8.328986 13.045625 23.025275 15.034722 5.664275 11.612202 17.301545 8.649574 22.714848 19.843364 7.772462 23.135883 8.285667 10.841549 Species 3 atoms = 88 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.) 1.905341 0.438057 -3.925890 5.172789 7.037966 -3.442520 9.335823 14.021771 -3.500034 10.370424 20.949936 -3.306248 2.459371 19.333313 -3.966488 10.249222 5.561795 -3.499014 13.748834 12.749696 -4.075010 1.588080 14.605346 4.410596 4.596723 21.682044 4.405246 7.954376 1.383822 4.802066 13.360207 6.402698 4.760412 2.186541 5.448523 4.840051 5.754552 13.151552 5.005322 10.353001 19.725962 4.743275 6.581513 -1.260779 -3.632499 14.629526 -0.979205 5.266383 6.253942 13.948286 8.961985 7.963513 11.676082 8.045371 6.603896 20.674960 10.877399 6.253203 23.434098 9.915266 9.447850 2.914383 9.570642 7.893281 1.449650 11.611944 31.579960 8.240043 6.152879 29.454991 10.060381 7.321961 26.120527 4.383583 5.974796 28.797826 5.446978 6.720182 17.540449 17.630871 6.940228 19.387759 15.558161 5.847860 28.490639 18.180217 8.868628 25.677471 17.953309 9.746691 14.505938 27.300146 10.585956 12.130769 28.843848 11.728840 18.982538 10.674432 7.585618 21.414145 12.105407 6.538489 3.522614 28.134049 12.621719 4.465073 27.327471 9.889892 11.219711 13.057283 5.312043 11.423130 10.112157 5.530380 18.233490 27.347902 8.147203 17.080025 24.571979 7.916863 14.453934 11.499265 8.361326 16.622801 13.514481 8.400729 0.839305 9.147135 9.685095 3.680997 10.186415 9.751006 15.950931 21.225552 6.437714 16.064553 20.664736 9.443416 5.912013 17.695692 7.335467 8.441618 17.430942 8.892829 22.580188 25.791655 7.298820 25.399514 25.658296 6.490953 27.414448 -0.753759 9.303206 30.679954 -2.652966 6.828761 31.354220 18.433673 5.377016 31.068604 21.199686 6.500686 6.702181 4.504568 6.987126 9.321530 5.296669 5.559212 9.785532 23.219277 12.834994 12.193404 25.082497 13.276653 15.816685 4.601001 8.070134 14.947866 3.092013 5.631257 29.328277 13.768664 5.696724 27.746577 14.442231 8.143745 25.524203 0.573544 13.338249 23.537731 0.093499 11.161110 23.145483 5.959672 8.388357 21.722663 6.151013 5.828879 -0.409208 24.554326 4.423235 5.421752 26.221066 6.007485 13.201197 21.373922 12.787705 15.216685 19.090569 13.448303 3.674086 3.207708 9.209044 3.396519 6.231441 9.044474 28.215886 29.284473 6.949481 35.249993 25.099934 6.941789 21.452775 2.223463 8.092187 19.489517 1.921367 10.282375 15.721816 2.546936 12.049648 17.181272 5.318324 12.123391 19.910138 8.417103 12.707608 17.313065 9.654896 11.977917 24.761418 14.317241 5.750175 23.142664 16.766089 6.399944 12.564259 18.133229 10.065184 12.198639 15.549158 8.599052 20.901548 20.149826 8.046265 23.364336 21.511795 7.168775 24.754181 9.023714 11.338230 22.388299 9.416143 9.489296 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 = 298.00000 (kelvin) NH chain length = 1 active degrees of freedom = 732 time steps per nose osc. = 118 nose` frequency(es) = 70.000 the requested type of NH chains is 0 total number of thermostats used 1 0 0 ionic degrees of freedom for each chain 732 nose` mass(es) for chain 1 = 12206.582 atom i (in sorted order) is assigned to this thermostat : 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Cell Dynamics Parameters (from STDIN) ------------------------------------- internal stress tensor calculated Starting cell generated from CELLDM Cell parameters will be re-read from restart file Constant VOLUME Molecular dynamics cell parameters are not allowed to move Verbosity: iverbosity = 0 Simulation dimensions initialization ------------------------------------ unit vectors of full simulation cell in real space: in reciprocal space (units 2pi/alat): 1 32.5132 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 28.3526 0.0000 0.0000 1.1467 0.0000 3 0.0000 0.0000 42.8072 0.0000 0.0000 0.7595 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 151 60 14 27752 7008 858 Max 154 62 16 27778 7042 900 Sum 29351 11733 2937 5330951 1348673 168683 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 216 192 288 216 192 2 1 1 192 Array leading dimensions ( nr1x, nr2x, nr3x ) = 216 192 288 Local number of cell to store the grid ( nrxx ) = 82944 Number of x-y planes for each processors: nr3l = 2 2 2 2 2 2 2 2 2 2 nr3l = 2 2 2 2 2 2 2 2 2 2 nr3l = 2 2 2 2 2 2 2 2 2 2 nr3l = 2 2 2 2 2 2 2 2 2 2 nr3l = 2 2 2 2 2 2 2 2 2 2 nr3l = 2 2 2 2 2 2 2 2 2 2 nr3l = 2 2 2 2 2 2 2 2 2 2 nr3l = 2 2 2 2 2 2 2 2 2 2 nr3l = 2 2 2 2 2 2 2 2 2 2 nr3l = 2 2 2 2 2 2 1 1 1 1 nr3l = 1 1 1 1 1 1 1 1 1 1 nr3l = 1 1 1 1 1 1 1 1 1 1 nr3l = 1 1 1 1 1 1 1 1 1 1 nr3l = 1 1 1 1 1 1 1 1 1 1 nr3l = 1 1 1 1 1 1 1 1 1 1 nr3l = 1 1 1 1 1 1 1 1 1 1 nr3l = 1 1 1 1 1 1 1 1 1 1 nr3l = 1 1 1 1 1 1 1 1 1 1 nr3l = 1 1 1 1 1 1 1 1 1 1 nr3l = 1 1 Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 135 120 180 135 120 1 1 1 192 Array leading dimensions ( nr1x, nr2x, nr3x ) = 135 120 180 Local number of cell to store the grid ( nrxx ) = 16200 Number of x-y planes for each processors: nr3sl = 1 1 1 1 1 1 1 1 1 1 nr3sl = 1 1 1 1 1 1 1 1 1 1 nr3sl = 1 1 1 1 1 1 1 1 1 1 nr3sl = 1 1 1 1 1 1 1 1 1 1 nr3sl = 1 1 1 1 1 1 1 1 1 1 nr3sl = 1 1 1 1 1 1 1 1 1 1 nr3sl = 1 1 1 1 1 1 1 1 1 1 nr3sl = 1 1 1 1 1 1 1 1 1 1 nr3sl = 1 1 1 1 1 1 1 1 1 1 nr3sl = 1 1 1 1 1 1 1 1 1 1 nr3sl = 1 1 1 1 1 1 1 1 1 1 nr3sl = 1 1 1 1 1 1 1 1 1 1 nr3sl = 1 1 1 1 1 1 1 1 1 1 nr3sl = 1 1 1 1 1 1 1 1 1 1 nr3sl = 1 1 1 1 1 1 1 1 1 1 nr3sl = 1 1 1 1 1 1 1 1 1 1 nr3sl = 1 1 1 1 1 1 1 1 1 1 nr3sl = 1 1 1 1 1 1 1 1 1 1 nr3sl = 0 0 0 0 0 0 0 0 0 0 nr3sl = 0 0 Small Box Real Mesh ------------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 16 16 16 16 16 16 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 16 16 16 Local number of cell to store the grid ( nrxx ) = 4096 unit vectors of box grid cell in real space: in reciprocal space: 2.4084 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 2.3627 0.0000 0.0000 1.0193 0.0000 0.0000 0.0000 2.3782 0.0000 0.0000 1.0127 Reciprocal Space Mesh --------------------- Large Mesh Global(ngm_g) MinLocal MaxLocal Average 2665476 13876 13889 13882.69 Smooth Mesh Global(ngms_g) MinLocal MaxLocal Average 674337 3504 3521 3512.17 Wave function Mesh Global(ngw_g) MinLocal MaxLocal Average 84342 429 450 439.28 Small box Mesh ngb = 920 not distributed to processors System geometry initialization ------------------------------ cell parameters read from restart file ibrav = 0 cell parameters cell at current step : h(t) 32.51323 0.00000 0.00000 0.00000 28.35262 0.00000 0.00000 0.00000 42.80718 cell at previous step : h(t-dt) 32.51323 0.00000 0.00000 0.00000 28.35262 0.00000 0.00000 0.00000 42.80718 unit vectors of box grid cell in real space: in reciprocal space: 2.4084 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 2.3627 0.0000 0.0000 1.0193 0.0000 0.0000 0.0000 2.3782 0.0000 0.0000 1.0127 Matrix Multiplication Performances ortho mmul, time for parallel driver = 0.00126 with 81 procs Constraints matrixes will be distributed block like on ortho sub-group = 9* 9 procs Pseudopotentials initialization ------------------------------- nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 920 1 491 3 qqq -0.6109 0.3722 0.0000 0.0000 0.3722 -0.1061 0.0000 0.0000 0.0000 0.0000 2.1242 -1.0759 0.0000 0.0000 -1.0759 0.4220 nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 920 2 507 3 qqq -0.2828 0.1793 0.0000 0.0000 0.1793 -0.1566 0.0000 0.0000 0.0000 0.0000 4.0043 -2.1400 0.0000 0.0000 -2.1400 1.0340 nlinit nh(is), ngb, is, kkbeta, lmaxq = 1 920 3 371 1 qqq 0.2752 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 -0.7076 3.2942 0.0000 0.0000 3.2942 -3.5227 0.0000 0.0000 0.0000 0.0000 17.1103 -13.8231 0.0000 0.0000 -13.8231 11.0463 Specie: 2 1 indv= 1 ang. mom= 0 2 indv= 2 ang. mom= 0 3 indv= 3 ang. mom= 1 4 indv= 3 ang. mom= 1 5 indv= 3 ang. mom= 1 6 indv= 4 ang. mom= 1 7 indv= 4 ang. mom= 1 8 indv= 4 ang. mom= 1 dion 1.2278 0.0446 0.0000 0.0000 0.0446 -0.1310 0.0000 0.0000 0.0000 0.0000 28.9252 -21.1871 0.0000 0.0000 -21.1871 15.4465 Specie: 3 1 indv= 1 ang. mom= 0 dion -0.2325 Cell parameters from input file are used in electron mass preconditioning init_tpiba2= 0.03734561 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: ./tmp-water-ZGO/water-ZGO_54.save restart file read in 9.929 sec. formf: eself= 1886.99699 formf: vps(g=0)= -0.0001549 rhops(g=0)= -0.0001008 formf: sum_g vps(g)= -2.1316841 sum_g rhops(g)= -0.7015629 formf: vps(g=0)= -0.0002325 rhops(g=0)= -0.0001511 formf: sum_g vps(g)= -3.1154877 sum_g rhops(g)= -1.0523443 formf: vps(g=0)= -0.0000439 rhops(g=0)= -0.0000252 formf: sum_g vps(g)= -0.7293018 sum_g rhops(g)= -0.1753907 Delta V(G=0): 0.042392Ry, 1.153543eV PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES APPLICATION TERMINATED WITH THE EXIT STRING: Terminated (signal 15)