&CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = '/home/bingwen/espresso-4.1.2/PWgui-4.1.1/TMP/' , wfcdir = '/home/bingwen/espresso-4.1.2/PWgui-4.1.1/TMP/' , pseudo_dir = '/home/bingwen/espresso-4.1.2/pseudo/' , / &SYSTEM ibrav = 14, celldm(1) = 5.6061, celldm(2) = 1.8430, celldm(3) = 5.08496, celldm(4) = 0.04512, celldm(5) = 0.09445, celldm(6) = 0.00393, nat = 198, ntyp = 5, ecutwfc = 60 , / &ELECTRONS / ATOMIC_SPECIES C 12.000 C.pbe-van_bm.UPF H 2.000 H.pbe-paw_kj.UPF O 16.000 O.pbe-paw_kj.UPF S 32.000 S.pbe-van_bm.UPF Na 22.000 Na.pbe-sp-van_ak.UPF ATOMIC_POSITIONS alat S 4.132153 7.745761 0.817605 S 8.361837 7.808135 -3.164926 Na 6.969328 6.028829 -0.537812 Na 6.980433 9.460776 -0.514933 O 4.675971 7.760027 2.326455 O 5.152371 10.406953 -1.597560 O 5.107707 5.099014 -1.633565 O 3.336576 6.542274 0.686937 O 3.359626 8.955509 0.658019 O 5.366790 7.723394 0.079382 O 7.472810 7.896607 -4.470900 O 9.114488 9.018862 -3.240764 O 9.131338 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4.604473 3.591328 4.761494 H 5.133574 3.841105 3.963423 H 4.034794 4.361519 5.012397 C 5.523366 3.236721 5.900340 H 4.987999 2.905687 6.665241 H 6.133240 2.510293 5.616266 C 6.345385 4.443909 6.342894 H 5.730714 5.154501 6.653901 H 6.844870 4.796583 5.565235 C 7.331509 4.116683 7.456508 H 6.832169 3.754118 8.230198 H 7.950040 3.411571 7.138697 C 8.147276 5.319987 7.916072 H 7.526808 6.031607 8.213187 H 8.659655 5.671483 7.144367 C 9.116244 5.005420 9.049248 H 8.603568 4.659619 9.823505 H 9.733576 4.290195 8.754685 C 9.936251 6.208961 9.500307 H 9.317589 6.926916 9.786649 H 10.455364 6.548704 8.729169 C 10.895974 5.904696 10.641989 H 11.507934 5.178769 10.362168 H 10.376968 5.577645 11.419647 C 11.723568 7.106079 11.072635 H 12.245834 7.427098 10.294126 H 11.109342 7.834763 11.340266 C 12.683104 6.827419 12.223105 H 13.286582 6.085813 11.966815 H 12.162586 6.534807 13.012955 C 13.519974 8.033467 12.603571 H 14.046067 8.317917 11.813722 H 12.914046 8.778672 12.845686 C 14.472031 7.779484 13.762830 H 14.979428 8.596074 13.954197 H 13.959171 7.519636 14.555231 H 15.091753 7.058881 13.523267 H 6.563805 0.381275 2.044083 H 6.636350 4.774765 2.095114 H 6.049138 5.881588 2.123465 H 5.979863 -0.671081 2.078104 Na 1.363228 6.028829 -0.537812 Na 9.889547 4.303391 0.537812 Na 1.374333 9.460776 -0.514933 Na 6.939859 -0.871445 -0.514933 Na 4.312916 11.203665 0.514933 Na 9.878441 0.871445 0.514933 O 5.111796 0.074732 -1.597560 O 6.140978 10.257488 1.597560 O 8.942676 6.542274 0.686937 O 2.310098 3.789947 -0.686937 O 3.319051 -1.376711 0.658019 O 8.965726 8.955509 0.658019 O 2.287049 1.376711 -0.658019 O 7.933724 11.708931 -0.658019 K_POINTS automatic 2 2 2 1 1 1