&control calculation='scf' prefix='009' outdir='./' pseudo_dir='./' tprnfor=.true. verbosity='high' / &system ibrav = 1 A = 19.296 nat=300 ntyp=2 ecutwfc=60 ecutrho=480 occupations='fixed' / &electrons startingpot='atomic' conv_thr=1.d-10 / ATOMIC_SPECIES 'H' 1. 'H.pbe-rrkjus_psl.1.0.0.UPF' 'O' 16. 'O.pbe-n-kjpaw_psl.0.1.UPF' ATOMIC_POSITIONS angstrom O 4.09506 3.39209 6.39008 H 5.08806 3.50909 6.37308 H 3.78106 3.07909 5.49408 O -3.62524 5.38809 3.55408 H -3.13194 4.58809 3.89608 H -3.42734 5.51109 2.58208 O 1.22706 3.40209 5.35908 H 1.88706 3.74609 6.02608 H 1.70606 2.87609 4.65708 O -4.88934 4.57309 -5.19162 H -5.27324 3.68109 -5.43002 H -3.96454 4.64809 -5.56472 O -6.85864 1.32209 2.84808 H -6.75944 2.19309 3.33008 H -6.63084 1.44809 1.88208 O 3.74906 3.13109 -4.67342 H 4.65606 3.15009 -4.25112 H 3.20506 2.39909 -4.26252 O 1.58206 -2.83371 -7.28902 H 0.70306 -2.62201 -6.86112 H 1.62006 -3.80871 -7.50782 O -2.03904 3.18609 0.47708 H -1.78434 3.20709 -0.49012 H -2.73914 2.48609 0.62108 O 3.40306 0.33709 6.42708 H 3.55806 -0.06461 5.52508 H 3.36906 1.33309 6.34808 O 1.18606 5.01909 -1.30822 H 1.57006 4.42909 -0.59842 H 1.91606 5.56509 -1.71922 O -3.13934 2.97709 6.83108 H -3.05874 2.75809 7.80308 H -3.49154 2.18209 6.33708 O 5.75206 -2.83701 4.68808 H 4.83606 -2.43741 4.65808 H 6.41706 -2.17331 4.34508 O 0.73206 0.33809 -4.44742 H 1.57806 0.47409 -3.93272 H -0.02424 0.78709 -3.97112 O -0.09894 1.00409 0.89308 H -0.58374 0.14589 0.72408 H -0.76134 1.73009 1.07508 O -1.10894 -1.31871 -2.58082 H -0.13084 -1.18401 -2.42222 H -1.49114 -0.50441 -3.01762 O 0.83406 0.33309 3.39708 H 0.74506 0.79709 2.51608 H 0.19206 -0.43231 3.43708 O -1.84264 -1.31401 0.09908 H -2.74014 -0.95231 0.35108 H -1.71894 -1.23871 -0.89082 O -0.67144 7.26509 2.56008 H -0.37954 6.97909 3.47308 H -0.11464 8.04009 2.26008 O -3.53944 -0.66281 3.32408 H -3.88034 -0.44571 4.23908 H -2.57504 -0.92111 3.38108 O -7.67634 -0.86131 -0.50872 H -7.65574 -1.33861 0.37008 H -7.78754 -1.52661 -1.24702 O -3.17224 1.81009 -5.09232 H -4.14774 1.79409 -5.31132 H -2.65684 2.12609 -5.88862 O 6.96006 3.21509 -4.07262 H 6.48406 2.44209 -3.65412 H 7.27706 2.95709 -4.98502 O -3.05724 -4.19181 2.42008 H -3.75564 -3.58071 2.04708 H -2.17124 -3.97421 2.01008 O -2.70394 -3.92411 -6.06002 H -2.82554 -4.01781 -7.04812 H -1.89764 -3.36211 -5.87522 O 4.05606 -4.02101 0.27208 H 4.74306 -4.05941 0.99708 H 3.23906 -3.55461 0.61108 O 6.67406 0.20309 3.51208 H 5.91606 0.27309 2.86408 H 7.48106 0.65609 3.13108 O -1.44974 3.81309 4.51608 H -0.46404 3.87909 4.67008 H -1.88994 3.43409 5.33008 O 2.08006 4.18309 -6.34042 H 2.66706 4.04609 -5.54212 H 2.15306 3.39109 -6.94722 O -1.36494 1.43409 -3.09032 H -1.22404 2.30909 -2.62792 H -1.99304 1.56009 -3.85812 O -0.20684 -5.54301 5.19508 H -1.20384 -5.61651 5.17208 H 0.12906 -5.84271 6.08808 O 4.85106 3.07609 1.59008 H 4.24406 3.81909 1.30908 H 5.68406 3.45809 1.98908 O 4.81406 -4.39521 -2.30022 H 4.03406 -4.76511 -2.80382 H 4.58306 -4.32611 -1.32992 O 3.98506 -1.40301 -0.35442 H 3.10206 -1.17601 -0.76522 H 4.21506 -2.35361 -0.56282 O -0.74634 -3.38881 1.38408 H -1.06974 -2.62431 0.82708 H -0.26904 -4.04721 0.80208 O -5.64064 5.03009 -2.31172 H -6.63854 4.97509 -2.34622 H -5.26064 4.74809 -3.19282 O 7.63106 -4.15361 -1.56172 H 6.71406 -4.55171 -1.57862 H 7.79406 -3.72961 -0.67092 O -5.50464 5.48309 0.36208 H -5.51614 5.19009 -0.59432 H -4.55944 5.62509 0.65608 O 6.12706 -4.23721 2.13908 H 5.84906 -3.64871 2.89808 H 6.95406 -4.73971 2.39308 O 2.97806 1.01109 -2.86132 H 3.92406 0.83109 -3.12922 H 2.95506 1.33509 -1.91552 O 7.67606 3.54509 2.32908 H 7.54806 4.28009 2.99608 H 8.02106 3.92909 1.47308 O -3.68574 1.15909 1.35908 H -3.76414 0.59109 2.17808 H -4.59934 1.40609 1.03608 O 7.91306 -2.84681 0.77408 H 8.55306 -2.33381 1.34608 H 7.14506 -3.16071 1.33308 O -7.27394 -2.87531 -2.50992 H -6.28404 -2.73811 -2.47292 H -7.46984 -3.82251 -2.76382 O -4.63484 -2.66191 -1.37312 H -4.76814 -2.45391 -0.40412 H -4.32504 -1.83981 -1.85082 O -1.04814 -1.60841 3.57808 H -0.96314 -2.36791 2.93308 H -0.85814 -1.93451 4.50408 O 4.66506 0.20409 1.61308 H 4.50606 1.18009 1.46308 H 4.29306 -0.31601 0.84508 O 2.11406 7.04509 0.79908 H 2.28706 6.86409 -0.16892 H 1.60206 7.89809 0.89308 O 2.51606 4.22909 1.00908 H 1.84406 3.83409 1.63508 H 2.29606 5.19009 0.84608 O -3.11494 -5.88671 0.22908 H -2.40474 -5.34421 -0.21992 H -2.93054 -5.93051 1.21108 O -4.79424 -2.13031 1.45808 H -5.74164 -2.40731 1.61808 H -4.53564 -1.42771 2.12108 O -0.68184 -6.67671 2.48208 H -0.58164 -6.01391 3.22408 H 0.19106 -6.77751 2.00508 O 3.48206 -6.06711 -4.25012 H 2.62806 -6.46981 -4.58022 H 3.84006 -5.43521 -4.93742 O 3.95406 -1.60211 -6.84672 H 3.09406 -2.09821 -6.96722 H 4.05806 -0.93231 -7.58192 O -0.18754 1.78709 8.40708 H -0.61664 2.68609 8.31108 H 0.80606 1.89409 8.43808 O 5.74106 0.77509 -3.28802 H 5.90406 0.08619 -3.99432 H 5.68606 0.32909 -2.39442 O -1.20474 3.92109 -2.09462 H -1.51584 4.40309 -2.91352 H -0.31444 4.28009 -1.81452 O 4.61606 -4.59241 -6.25082 H 4.63906 -4.90771 -7.19952 H 4.17406 -3.69681 -6.20742 O -3.97964 0.23809 6.14708 H -4.01614 -0.11121 7.08308 H -3.02554 0.36109 5.87408 O -2.74824 -4.90661 5.07708 H -2.95434 -4.67871 4.12508 H -3.60044 -4.97241 5.59608 O -1.95264 -0.09251 -8.01572 H -1.88784 -0.62781 -8.85792 H -2.48084 0.73909 -8.18902 O -3.94874 7.30109 -1.96912 H -3.68354 7.36409 -1.00692 H -4.51434 6.48809 -2.10682 O 3.31806 6.68909 3.26408 H 2.98306 6.83109 2.33308 H 2.54506 6.67409 3.89808 O -7.13284 -4.82051 1.08508 H -7.00204 -5.56431 1.74008 H -6.69274 -5.05811 0.21908 O -0.11834 -8.34261 -0.31592 H 0.53206 -7.61031 -0.11492 H -1.00824 -7.94561 -0.54012 O 6.13906 -1.17711 -5.10292 H 6.61506 -2.05211 -5.19052 H 5.83406 -0.87201 -6.00502 O -0.44494 5.45209 -4.64842 H 0.48206 5.08009 -4.68732 H -0.40104 6.44809 -4.56662 O 3.15206 6.58709 -1.93482 H 3.03206 7.25609 -2.66862 H 4.00606 6.77409 -1.45002 O 0.21206 2.03909 -7.44462 H -0.48434 1.46709 -7.87922 H -0.01634 2.16509 -6.47922 O -7.78164 -2.18861 1.83808 H -8.59594 -2.03951 2.39908 H -7.64644 -3.16991 1.70108 O 2.24706 -5.48141 -1.59172 H 2.61406 -6.29661 -2.03962 H 2.52306 -5.47631 -0.63062 O 1.99606 -7.11391 1.32208 H 2.72506 -6.65321 1.82908 H 2.37106 -7.91231 0.85108 O 1.28206 7.09709 5.11708 H 1.29306 6.60309 5.98608 H 0.95806 8.03109 5.26808 O -2.01864 -6.19441 -2.63432 H -2.99114 -6.36861 -2.78942 H -1.68134 -5.55191 -3.32232 O -1.14134 0.90809 5.85808 H -0.51484 1.34709 6.50108 H -0.61574 0.40009 5.17508 O -5.46914 -5.17991 -0.96542 H -4.61904 -5.52901 -0.57122 H -5.44934 -4.18011 -0.96832 O 3.54106 -2.24101 -3.91712 H 3.97206 -1.69581 -4.63642 H 4.22906 -2.82111 -3.48142 O -2.24994 3.92409 -6.62232 H -2.03474 4.84709 -6.30302 H -1.78894 3.75609 -7.49372 O -6.44294 -0.93281 5.04708 H -6.72154 -0.41661 4.23708 H -5.82964 -0.37311 5.60408 O -7.41244 1.62309 -3.43302 H -7.88064 1.91909 -2.60072 H -7.55844 0.64209 -3.56592 O -4.28264 0.16569 -2.09352 H -3.37254 0.57909 -2.07002 H -4.93004 0.80709 -2.50442 O 3.86006 -6.04211 3.45508 H 3.95206 -6.13671 4.44608 H 4.76306 -6.09631 3.02908 O 5.80106 6.06409 -0.47742 H 5.79106 6.62709 0.34908 H 6.73406 5.74909 -0.65382 O -0.40724 -5.23091 -0.57692 H -0.99794 -5.60051 -1.29412 H 0.54206 -5.23421 -0.89222 O -6.18904 1.65109 0.25308 H -6.62764 2.34309 -0.31992 H -6.53824 0.74609 0.00808 O -7.39754 4.52509 2.06008 H -7.07814 4.86709 2.94408 H -6.74314 4.78009 1.34808 O 2.44706 1.72009 -0.37442 H 2.76206 2.53909 0.10508 H 1.64306 1.34909 0.09108 O -0.78414 -3.85081 -3.73682 H -0.87564 -2.88931 -3.47772 H 0.18406 -4.10171 -3.75082 O 3.63106 -0.79241 4.07308 H 4.26906 -0.64671 3.31608 H 2.69206 -0.72841 3.73408 O -0.43034 -1.59381 -6.08232 H -0.94464 -1.06641 -6.75852 H 0.10506 -0.97161 -5.51162 O -2.80124 6.05809 0.94508 H -2.11044 6.57209 1.45308 H -2.42534 5.17109 0.67508 O 3.22006 2.15009 4.19608 H 3.66806 2.38509 3.33408 H 2.76506 1.26409 4.10508 O 1.94506 -3.87111 4.22608 H 2.57406 -4.64371 4.13908 H 1.03806 -4.20671 4.47908 O 6.42806 -0.48901 -0.94342 H 5.55806 -0.90041 -0.67252 H 7.12706 -0.71091 -0.26392 O 1.83106 -2.10491 6.54708 H 2.16406 -2.66471 5.78908 H 2.22706 -1.18891 6.48508 O -4.75874 -3.99091 -4.16722 H -3.93914 -4.00991 -4.73982 H -4.49914 -3.80421 -3.21972 O 1.92306 -2.38421 1.77108 H 0.94706 -2.43351 1.55908 H 2.07806 -2.69751 2.70808 O 1.75206 -1.51481 -2.01952 H 1.99106 -0.59711 -2.33692 H 2.31106 -2.19001 -2.50122 O 0.07176 3.44109 1.96808 H -0.27224 3.27309 2.89208 H -0.69644 3.62209 1.35408 O -5.79694 2.14209 -5.62682 H -6.28654 1.53809 -6.25622 H -6.31914 2.23309 -4.77892 O -1.20244 -2.56561 6.20508 H -0.60274 -2.40781 6.99008 H -1.75304 -3.38481 6.36608 K_POINTS gamma