&control calculation = 'relax' restart_mode= 'from_scratch' pseudo_dir = '/pseudo/' , outdir = '/scratch/' , prefix='...' nstep = 200 ! verbosity='high' ! wf_collect = .true. ! tefield = .true. dipfield = .true. / &system ibrav=0 nat = 144 ntyp = 2 ecutwfc = 50 ecutrho = 400.0 , occupations= 'smearing' smearing = 'gaussian' , degauss = 0.01 nspin = 2 , starting_magnetization(1) = 0.4, starting_magnetization(2) = 0.6, !nosym=.false. ! edir = 3 ! emaxpos = 0.9 ! eopreg = 0.015 ! eamp = 0.0 / &electrons electron_maxstep = 300, diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.6 conv_thr = 1.0d-6 ! diago_full_acc = .true. / &IONS ion_dynamics = 'bfgs' , / &CELL cell_dynamics = 'bfgs', / CELL_PARAMETERS {angstrom} 13.54170000 0.00000000 0.00000000 6.58994766 13.19546665 0.00000000 0.00000000 0.00000000 23.05410000 ATOMIC_SPECIES Zr 91.224 Zr.pbe-spn-rrkjus_psl.1.0.0.UPF O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS {angstrom} Zr 8.23152813 5.19545108 4.35138144 Zr 4.75570447 7.62592409 1.16900766 0 0 0 Zr 11.70748722 2.76497808 7.53402577 Zr 8.23158064 1.02819076 1.16900766 0 0 0 Zr 8.23161105 9.36271141 7.53402577 Zr 18.29735196 11.79318441 4.35138144 Zr 4.93663722 2.76497808 7.53402577 Zr 11.52655447 7.62592409 1.16900766 0 0 0 Zr 15.00237813 5.19545108 4.35138144 Zr 11.52650196 11.79318441 4.35138144 Zr 1.46073064 1.02819076 1.16900766 0 0 0 Zr 15.00246105 9.36271141 7.53402577 O 8.01469497 5.60266318 6.36501811 O 14.60454270 10.46374114 0.00000000 0 0 0 O 4.53873588 8.03313619 3.18264432 O 8.01461205 1.43540286 3.18264432 O 4.53871887 3.86600782 0.00000000 0 0 0 O 18.08051880 12.20039651 6.36501811 O 11.30958588 8.03313619 3.18264432 O 7.83369270 10.46374114 0.00000000 0 0 0 O 14.78554497 5.60266318 6.36501811 O 11.30956887 3.86600782 0.00000000 0 0 0 O 11.30966880 12.20039651 6.36501811 O 1.24376205 1.43540286 3.18264432 O 9.72111503 7.91675217 6.95479749 O 16.31109817 12.77783013 0.58977938 0 0 0 O 6.24515594 10.34722517 3.77215316 O 9.72103211 3.74949185 3.77215316 O 6.24527434 6.18009681 0.58977938 0 0 0 O 13.19699120 1.31901885 6.95479749 O 13.01600594 10.34722517 3.77215316 O 9.54024817 12.77783013 0.58977938 0 0 0 O 16.49196503 7.91675217 6.95479749 O 6.42614120 1.31901885 6.95479749 O 13.01612434 6.18009681 0.58977938 0 0 0 O 2.95018211 3.74949185 3.77215316 Zr 9.99957189 8.16575063 4.78181217 Zr 6.52374822 10.59622363 1.59916785 0 0 0 Zr 13.47553097 5.73527762 7.96418596 Zr 9.99962439 3.99849030 1.59916785 0 0 0 Zr 9.99965480 12.33301095 7.96418596 Zr 13.47544806 1.56801730 4.78181217 Zr 6.70468097 5.73527762 7.96418596 Zr 13.29459822 10.59622363 1.59916785 0 0 0 Zr 16.77042189 8.16575063 4.78181217 Zr 6.70459806 1.56801730 4.78181217 Zr 3.22877439 3.99849030 1.59916785 0 0 0 Zr 16.77050480 12.33301095 7.96418596 O 10.21657529 10.21553442 4.64464789 O 6.74061620 12.64600742 1.46200356 0 0 0 O 13.69239895 7.78506141 7.82702167 O 3.62657512 1.18732809 7.82702167 O 10.21649237 6.04827409 1.46200356 0 0 0 O 13.69245146 3.61780109 4.64464789 O 6.92154895 7.78506141 7.82702167 O 13.51146620 12.64600742 1.46200356 0 0 0 O 16.98742529 10.21553442 4.64464789 O 6.92160146 3.61780109 4.64464789 O 3.44564237 6.04827409 1.46200356 0 0 0 O 10.39742512 1.18732809 7.82702167 O 8.51006642 7.22636536 3.53921736 O 5.03424275 9.65683836 0.35684358 0 0 0 O 11.98602550 4.79589235 6.72186169 O 8.51011892 3.05910503 0.35684358 0 0 0 O 8.51014933 11.39362568 6.72186169 O 11.98594259 0.62863203 3.53921736 O 5.21517550 4.79589235 6.72186169 O 11.80509275 9.65683836 0.35684358 0 0 0 O 15.28091642 7.22636536 3.53921736 O 5.21509259 0.62863203 3.53921736 O 1.73926892 3.05910503 0.35684358 0 0 0 O 15.28099933 11.39362568 6.72186169 Zr 11.73751910 0.35706933 1.33755470 0 0 0 Zr 11.73754951 8.69158997 7.70257281 Zr 8.26172585 11.12206298 4.52019903 Zr 11.73760202 4.52432965 4.52019903 Zr 1.67172569 2.09385665 7.70257281 Zr 8.26164293 6.95480265 1.33755470 0 0 0 Zr 15.03257585 11.12206298 4.52019903 Zr 4.96666910 0.35706933 1.33755470 0 0 0 Zr 4.96669951 8.69158997 7.70257281 Zr 8.44257569 2.09385665 7.70257281 Zr 15.03249293 6.95480265 1.33755470 0 0 0 Zr 4.96675202 4.52432965 4.52019903 O 11.95451810 8.28437787 5.68893615 O 8.47855901 10.71485087 2.50656237 0 0 0 O 15.43027587 5.85377292 8.87158047 O 11.95443518 4.11711755 2.50656237 0 0 0 O 11.95439970 12.45150624 8.87158047 O 1.88869427 1.68664455 5.68893615 O 8.65942587 5.85377292 8.87158047 O 15.24940901 10.71485087 2.50656237 0 0 0 O 5.18366810 8.28437787 5.68893615 O 8.65954427 1.68664455 5.68893615 O 5.18358518 4.11711755 2.50656237 0 0 0 O 18.72524970 12.45150624 8.87158047 O 10.24809804 5.97028889 5.09942731 O 6.77213895 8.40076189 1.91678299 0 0 0 O 13.72385581 3.53968393 8.28180109 O 10.24801512 1.80302856 1.91678299 0 0 0 O 10.24797964 10.13741725 8.28180109 O 6.77222187 12.56802221 5.09942731 O 6.95300581 3.53968393 8.28180109 O 13.54298895 8.40076189 1.91678299 0 0 0 O 3.47724804 5.97028889 5.09942731 O 13.54307187 12.56802221 5.09942731 O 3.47716512 1.80302856 1.91678299 0 0 0 O 17.01882964 10.13741725 8.28180109 Zr 9.96950576 5.72129043 7.27241262 Zr 16.55942301 10.58223643 0.90739451 0 0 0 Zr 6.49354668 8.15176343 4.08976830 Zr 9.96942285 1.55403011 4.08976830 Zr 6.49359918 3.98450311 0.90739451 0 0 0 Zr 6.49362959 12.31902376 7.27241262 Zr 13.26439668 8.15176343 4.08976830 Zr 3.19865576 5.72129043 7.27241262 Zr 9.78857301 10.58223643 0.90739451 0 0 0 Zr 13.26444918 3.98450311 0.90739451 0 0 0 Zr 13.26447959 12.31902376 7.27241262 Zr 3.19857285 1.55403011 4.08976830 O 9.75263778 3.67150664 7.40957691 O 16.34255503 8.53245265 1.04455880 0 0 0 O 6.27667869 6.10197964 4.22693258 O 16.34250252 12.69971297 4.22693258 O 6.27673120 1.93471932 1.04455880 0 0 0 O 6.27676161 10.26923997 7.40957691 O 13.04752869 6.10197964 4.22693258 O 2.98178778 3.67150664 7.40957691 O 9.57170503 8.53245265 1.04455880 0 0 0 O 13.04758120 1.93471932 1.04455880 0 0 0 O 13.04761161 10.26923997 7.40957691 O 9.57165252 12.69971297 4.22693258 O 11.45901123 6.66067570 8.51473689 O 18.04892848 11.52162171 2.14971879 0 0 0 O 7.98318756 9.09114870 5.33236311 O 11.45906373 2.49341538 5.33236311 O 1.39318740 0.06294238 8.51473689 O 7.98310465 4.92388838 2.14971879 0 0 0 O 14.75403756 9.09114870 5.33236311 O 4.68816123 6.66067570 8.51473689 O 11.27807848 11.52162171 2.14971879 0 0 0 O 8.16403740 0.06294238 8.51473689 O 14.75395465 4.92388838 2.14971879 0 0 0 O 4.68821373 2.49341538 5.33236311 K_POINTS gamma