QuantumEspresso 6.3 2023-09-09T21:33:00.000 PWSCF O C O C C C C C C C H H H H C O O H H C C C C C C C C C C C O O O H H C 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 42 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 H C C C C C C C C C C C O O O H H C H H H H H H 10.659696 33.554837 11.715006 90.0 90.0 90.0 364.2204999999998 bravais-lattice index 8 lattice parameter (alat) 10.659696083999998 unit-cell volume 4190.20615260023 number of atoms/cell 42 number of atomic types 3 number of electrons 140.00 number of Kohn-Sham states 84 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 4.951124146798098 0.01828055164084089 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0.004062344809075752 0.10814064725932035 0.0033938576885949334 0.1150054957657965 0.003136747257640771 0.12930083572684786 0.004525143584793244 0.14459890636862047 0.0014141073702478887 0.151797998435337 0.001439818413343305 0.1555775217703632 0.0015169515426295534 0.1699499948607008 0.0014912404995341372 0.20265444167807017 0.001954039275251628 0.21867242152651445 0.001774061973583715 0.2068710527457184 0.0018511951028699636 0.2016002889111581 0.0029310589128774423 0.18877047840654543 0.0022111497062057895 0.19854067478280357 0.002391127007873703 0.20936502392597375 0.0023397049216828704 0.20465990303951262 0.003111036214545355 0.20512270181523012 0.0034967018609765974 0.20777093925405796 0.0034709908178811814 0.2200865288967623 0.0020568834476332926 0.21995797368128525 0.001645506758106634 0.23412475842685954 0.002648237438827864 0.2729227224578425 0.0030339030852591068 0.2197779963796173 0.00200546136144246 0.2971425250537245 0.002391127007873703 0.25083693643888005 0.0036509681195490947 0.25019416036149467 0.0015426625857249696 0.24150382779524399 0.0024682601371599513 0.22330040928368933 0.004165188981457418 0.2101877773050271 0.0018769061459653796 0.23384193695280997 0.0029567699559728583 0.24286651307930102 0.00267394848192328 0.2207035939310523 0.00267394848192328 0.2061768545821422 0.0018511951028699636 0.1672246242925867 0.0028539257835911934 0.1489183616086504 0.0015940846719158018 0.15089811192699742 0.004370877326220747 0.15935704510538937 0.002159727620014957 0.14310766586908633 0.0014655294564387212 0.12498138048681795 0.0019283282321562118 0.12400436084919213 0.004293744196934499 0.14117933763693014 0.004139477938362002 0.15632314202013026 0.0017483509304882987 0.15246648555581782 0.0020568834476332926 0.12711539706373748 0.002416838050969119 0.11492836263651023 0.003702390205739927 0.12274451973751672 0.002262571792396622 0.1300207449335195 0.001799773016679131 0.12413291606466921 0.0015426625857249696 -4.1887 -6579.862744 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