QuantumEspresso 6.3 2023-09-04T13:45:45.000 PWSCF O C O C C C C C C C H H H H C O O H C C C C O O O C C C C C C C H H H H H H H O.pbe-rutgers.UPF C.pbe-rutgers.UPF H.pbe-rutgers.UPF calculation "relax" forc_conv_thr 1.00000e-03 nstep 200 pseudo_dir "~/pseudopotentials" verbosity "low" a 10.65963842e+00 b 33.55465098e+00 c 11.714943242e+00 constrained_magnetization "none" degauss 2.00000e-02 ecutrho 320.D0 ecutwfc 40 ibrav 8 nat 39 nosym FALSE nspin 1 ntyp 3 occupations "smearing" smearing "gaussian" vdw_corr "DFT-D3" conv_thr 1.00000e-06 diago_david_ndim 4 diagonalization "david" electron_maxstep 500 mixing_beta 4.00000e-01 mixing_mode "plain" mixing_ndim 8 ion_dynamics "bfgs" gamma O C H 15.99940 12.011 1.0079 O.pbe-rutgers.UPF C.pbe-rutgers.UPF H.pbe-rutgers.UPF O C H O C O C C C C C C C H H H H C O O H C C C C O O O C C C C C C C H H H H H H H 10.659696 33.554837 11.715006 90.0 90.0 90.0 352.20979999999986 bravais-lattice index 8 lattice parameter (alat) 10.659696083999998 unit-cell volume 4190.20615260023 number of atoms/cell 39 number of atomic types 3 number of electrons 134.00 number of Kohn-Sham states 80 kinetic-energy cutoff 544.22792264 charge density cutoff 4353.82338112 convergence threshold 5.291799999999999E-7 mixing beta 0.4000 number of iterations used 8 plain mixing Exchange-correlation SLA PW PBX PBC ( 1 4 3 4 0 0) nstep 200 10.659696 0.000000 0.000000 0.000000 33.554837 0.000000 0.000000 0.000000 11.715006 O C H 6.00 4.00 1.00 15.99940 12.01100 1.00790 O C H 1.00 1.00 1.00 1 O O.pbe-rutgers.UPF Not computed, couldn't open file Ultrasoft + core correction 6.0 737 5 1 2 3 4 5 0 0 1 1 2 8 0.900 0.900 0.900 0.900 0.900 2 C C.pbe-rutgers.UPF Not computed, couldn't open file Ultrasoft + core correction 4.0 721 4 1 2 3 4 0 0 1 1 8 1.100 1.100 1.100 3 H H.pbe-rutgers.UPF Not computed, couldn't open file Ultrasoft 1.0 615 2 1 2 0 0 8 0.700 0.0000000 0.0000000 0.0000000 2.0000000 gamma 5.062298697142679 0.022934250441111213 7.667958648604533 0.03617543763525054 2.3673185819673477 0.04432583829649746 2.2086814460686295 0.011929923996273097 1.1409789594452828 0.008278955876724003 1.2397607870178717 0.0060678061705182135 0.7502739485673389 0.004319455240029914 0.3979812360739467 0.011235725832696861 0.33218667679277675 0.0076361797993385995 0.41741878465408133 0.0030081920421636903 0.37178168315971766 0.0028282147404957774 0.24826583212933842 0.0038566564643124236 0.21309312517480913 0.001979750318347044 0.20106035700615438 0.004910809231224486 0.17828037282361564 0.0049879423605107345 0.11634247000675813 0.0043965883693161635 0.1368084603107094 0.003291013516213268 0.16251950340612553 0.004370877326220747 0.11060890739648033 0.004139477938362002 0.09767625271948599 0.002905347869782026 0.12354156207347465 0.0034452797747857654 0.13120345291590865 0.004139477938362002 0.10415543557953086 0.004242322110743666 -4.3183 -6390.673310 -6390.673311 0.000005 -54393.667350 27435.978915 -1795.810472 22363.584352 -0.000031 -4.5038 -6390.596739 -6390.596741 0.000010 -54199.716727 27336.471212 -1789.289442 22262.696851 -0.000280 -4.4012 -6390.782055 -6390.782058 0.000013 -54307.984205 27392.021170 -1792.878878 22318.818505 -0.000088 -4.3769 -6390.814611 -6390.814611 0.000001 -54223.325889 27350.387682 -1791.165893 22274.048803 -0.000127 -4.3998 -6390.843392 -6390.843392 0.000001 -54153.178758 27314.840531 -1790.355137 22238.609118 -0.000098 -4.3948 -6390.852814 -6390.852814 0.000000 -54096.140559 27286.439108 -1789.713165 22209.320623 -0.000091 -4.3944 -6390.860150 -6390.860150 0.000000 -54065.407470 27271.280863 -1789.285683 22193.310592 -0.000114 -4.3998 -6390.864344 -6390.864345 0.000001 -54038.927674 27257.949492 -1788.962448 22179.834547 -0.000111 -4.4000 -6390.866490 -6390.866491 0.000000 -54016.495355 27246.672346 -1788.790243 22168.504802 -0.000106 -4.3949 -6390.869015 -6390.869015 0.000000 -53974.572761 27225.863408 -1788.534224 22147.132027 -0.000099 -4.3923 -6390.870384 -6390.870384 0.000000 -53947.347256 27212.125456 -1788.428409 22133.536847 -0.000097 -4.3954 -6390.871546 -6390.871546 0.000000 -53938.662643 27207.785702 -1788.457471 22129.219650 -0.000101 -4.3952 -6390.872504 -6390.872504 0.000000 -53930.241106 27203.589967 -1788.490336 22125.025548 -0.000102 -4.3961 -6390.872964 -6390.872964 0.000000 -53918.123116 27197.526970 -1788.474596 22118.954128 -0.000104 -4.3964 -6390.873213 -6390.873213 0.000000 -53905.489808 27191.158045 -1788.426110 22112.640789 -0.000106 -4.3965 -6390.873499 -6390.873499 0.000000 -53900.850609 27188.840507 -1788.394542 22110.287200 -0.000106 -4.3958 -6390.873856 -6390.873855 0.000000 -53894.913197 27185.870241 -1788.363972 22107.288987 -0.000102 -4.3950 -6390.874213 -6390.874213 0.000000 -53885.229691 27181.001937 -1788.350116 22102.459301 -0.000101 -4.3938 -6390.874490 -6390.874490 0.000000 -53876.543109 27176.640178 -1788.347808 22098.131635 -0.000101 -4.3938 -6390.874708 -6390.874708 0.000000 -53871.428360 27174.074151 -1788.354964 22095.589682 -0.000100 -4.3926 -6390.874944 -6390.874944 0.000000 -53866.510685 27171.607628 -1788.360171 22093.143360 -0.000101 -4.3927 -6390.875262 -6390.875262 0.000000 -53860.068353 27168.403235 -1788.362068 22089.906838 -0.000102 -4.3922 -6390.875564 -6390.875564 0.000000 -53853.225692 27165.006190 -1788.356629 22086.455340 -0.000102 10.659696 33.554837 11.715006 90.0 90.0 90.0 352.20979999999986 -4.3926 -6390.875804 -6390.875804 0.000000 -53846.963260 27161.884533 -1788.349776 22083.307366 -0.000104 0.09222551158325776 0.003573834990262846