&CONTROL title = Example , calculation = 'relax' , restart_mode = 'from_scratch' , outdir = '/tmp/' , pseudo_dir = "../../../pseudo", / &SYSTEM ibrav = 8, A = 15.907501, B = 7.70000 , C = 15.184200 , cosAB = 1 , cosAC = 1 , cosBC = 1 , nat = 102, ntyp = 4, ecutwfc = 30 , ecutrho = 300 , / &ELECTRONS mixing_mode = 'plain' , mixing_beta = 0.7 , diagonalization = 'davidson' , / &IONS ion_dynamics = "bfgs", / ATOMIC_SPECIES Mg 24.31000 Mg.pw91-np-van.UPF Al 26.98000 Al.pw91-n-van.UPF O 16.00000 O.pw91-van_ak.UPF H 1.00800 H.pw91-van_ak.UPF ATOMIC_POSITIONS crystal O -0.331991384 -0.411721607 -0.011196432 O -0.435291874 -0.133889379 -0.211836584 O -0.431443696 -0.137139507 -0.006855906 O -0.279142118 -0.137926595 -0.088034138 O -0.101958429 -0.133889921 -0.211836162 H -0.441087848 -0.251682871 -0.233055374 H -0.411028682 -0.261515860 -0.011348357 H -0.294103573 -0.263882994 -0.065725416 H -0.107758697 -0.251681574 -0.233058930 O -0.411297295 0.122110724 0.314397044 O -0.388838813 0.133139261 -0.093207442 O -0.232697295 0.121599597 -0.205831718 O -0.384538167 0.131240901 0.093102939 O -0.228921764 0.127691810 -0.000312890 H -0.412358711 0.241566795 0.335085704 H -0.389177741 0.259178659 -0.093193356 H -0.228109051 0.242511465 -0.222443981 H -0.382478599 0.257161514 0.088494959 H -0.229477371 0.253785667 0.002127045 Mg -0.332585601 -0.013733113 -0.189138805 Mg -0.496960523 -0.028080572 0.091152345 Al -0.332112095 0.000727882 0.001175717 Mg -0.166797465 -0.015637125 -0.111321005 H -0.330478028 0.485128782 -0.048072860 O -0.077963920 0.122105810 0.314396910 O -0.055505988 0.133136586 -0.093207120 O 0.100635399 0.121595948 -0.205831894 O 0.255369386 0.122103982 0.314398014 H -0.079018786 0.241568182 0.335086799 H -0.055842267 0.259175021 -0.093190345 H 0.105224644 0.242506545 -0.222447789 H 0.254316245 0.241564854 0.335091476 Mg 0.000748035 -0.013737916 -0.189137958 O -0.488746892 -0.422766265 0.282068546 O -0.155415722 -0.422747546 0.282088160 O -0.446680193 -0.131302231 0.201924370 O -0.282362064 -0.134851611 0.094561044 O -0.098109739 -0.137144706 -0.006856835 O -0.253561538 -0.105765641 0.314168632 O -0.113347985 -0.131301565 0.201924631 H -0.469898574 -0.321427908 0.244167503 H -0.289513761 -0.259221970 0.079731745 H -0.077693027 -0.261519835 -0.011351656 H -0.240497173 -0.230290109 0.320398220 H -0.136567882 -0.321428782 0.244174207 O -0.228175355 0.144100379 0.203472862 H -0.229760156 0.269235421 0.198142087 Al -0.498176267 0.007146316 0.274083494 Mg -0.334603426 -0.017796634 0.207829518 Mg -0.163627162 -0.028089658 0.091151357 Al -0.164843129 0.007149597 0.274082723 H -0.500435263 0.482320978 0.241471736 H -0.167094975 0.482304012 0.241511221 O 0.001340012 -0.411729906 -0.011206300 O 0.334674155 -0.411718317 -0.011191832 O 0.177917281 -0.422746900 0.282084333 O 0.054191670 -0.137929581 -0.088033066 O 0.231375124 -0.133893262 -0.211835357 O 0.050972447 -0.134854958 0.094561323 O 0.235222895 -0.137137735 -0.006855305 O 0.387525052 -0.137928489 -0.088033144 O 0.079771153 -0.105765344 0.314169116 O 0.219984770 -0.131296458 0.201923825 O 0.384305149 -0.134847845 0.094561562 H 0.039228513 -0.263887650 -0.065725010 H 0.225573970 -0.251683662 -0.233058989 H 0.043825204 -0.259215917 0.079736512 H 0.255639057 -0.261514492 -0.011345785 H 0.372563366 -0.263883964 -0.065724179 H 0.092834506 -0.230289667 0.320398344 H 0.196765137 -0.321425234 0.244170917 H 0.377153660 -0.259218396 0.079733464 O -0.051205074 0.131239421 0.093102764 O 0.104409505 0.127699103 -0.000313149 O 0.277827545 0.133136564 -0.093208691 O 0.105158152 0.144104491 0.203474325 O 0.282128827 0.131241988 0.093103263 H -0.049145345 0.257156156 0.088492666 H 0.103848196 0.253788015 0.002122613 H 0.277490494 0.259176441 -0.093197351 H 0.103569270 0.269241030 0.198148322 H 0.284188097 0.257165800 0.088494768 Al 0.001220971 0.000725152 0.001175425 Mg 0.166535344 -0.015638396 -0.111320444 Mg 0.334081677 -0.013740381 -0.189138634 Mg -0.001270620 -0.017796260 0.207829846 Mg 0.169706380 -0.028075302 0.091151959 Al 0.334554115 0.000729868 0.001175901 Al 0.168489716 0.007150841 0.274083651 Mg 0.332063371 -0.017797712 0.207829808 H 0.002837981 0.485145712 -0.048105556 H 0.336174168 0.485129372 -0.048068667 H 0.166256459 0.482294779 0.241508546 O 0.433967689 0.121594235 -0.205831889 O 0.437743798 0.127694241 -0.000313550 O 0.438491402 0.144099965 0.203474472 H 0.438555597 0.242507459 -0.222448457 H 0.437185997 0.253790041 0.002123757 H 0.436906221 0.269236053 0.198152289 Mg 0.499869241 -0.015636933 -0.111320932 O 0.413105572 -0.105773984 0.314167810 H 0.426170488 -0.230299173 0.320392651 K_POINTS automatic 1 1 1 0 0 0