&CONTROL title = ' Water 64 molecules ', calculation = 'cp', restart_mode = 'from_scratch', ! 'restart', ndr = 50, ndw = -1, nstep = 10, iprint = 10, isave = 100, tstress = .TRUE., tprnfor = .TRUE., dt = 5.0d0, etot_conv_thr = 1.d-8, prefix = 'h2o' outdir = './Pippo' pseudo_dir = './' wf_collect = .false. / &SYSTEM ibrav = 14, celldm(1) = 18.65, celldm(2) = 1.0, celldm(3) = 2.0, celldm(4) = 0.0, celldm(5) = 0.0, celldm(6) = 0.0, nat = 192, ntyp = 2, ecutwfc = 80.0, ecfixed = 70.0, qcutz = 70.0, q2sigma = 5.0, nr1b= 10, nr2b = 10, nr3b = 10, / &ELECTRONS emass = 400.d0, emass_cutoff = 2.5d0, orthogonalization = 'ortho', ortho_eps = 5.d-8, ortho_max = 100, electron_dynamics = 'damp', ! 'damp', electron_damping = 0.2, / &IONS ion_dynamics = 'none', ion_radius(1) = 0.8d0, ion_radius(2) = 0.5d0, ! ion_velocities = 'zero', ion_temperature = 'not_controlled' / &CELL cell_dynamics = 'none', cell_velocities = 'zero', press = 0.0d0, wmass = 70000.0d0 / ATOMIC_SPECIES O 16.0d0 O.BLYP.UPF H 1.0079d0 H.fpmd.UPF ATOMIC_POSITIONS (crystal) O 0.3342 0.3858 0.0851 O 0.6681 0.0772 0.0498 O 0.4894 0.2752 0.4832 O 0.8374 0.0165 0.4442 O 0.4164 0.1406 0.2687 O 0.9200 0.2746 0.3740 O 0.9298 0.6759 0.0273 O 0.5197 0.5773 0.1235 O 0.8453 0.2308 0.1265 O 0.7080 0.4512 0.0551 O 0.6297 0.6739 0.2349 O 0.6889 0.4428 0.4050 O 0.9273 0.8859 0.1374 O 0.7260 0.9572 0.2257 O 0.9539 0.6297 0.3152 O 0.0634 0.4197 0.1333 O 0.0088 0.1409 0.2536 O 0.8042 0.4375 0.2471 O 0.6981 0.1893 0.2917 O 0.2908 0.5198 0.2617 O 0.1835 0.3971 0.3904 O 0.2450 0.2024 0.1737 O 0.3062 0.1574 0.3997 O 0.4465 0.8389 0.1080 O 0.1931 0.5738 0.0024 O 0.1879 0.9665 0.0950 O 0.0876 0.6667 0.2042 O 0.2637 0.7476 0.3940 O 0.5203 0.6329 0.3607 O 0.3714 0.8763 0.2450 O 0.7915 0.8290 0.3527 O 0.1436 0.9899 0.4648 O 0.3342 0.3858 0.5851 O 0.6681 0.0772 0.5498 O 0.4894 0.2752 0.9832 O 0.8374 0.0165 0.9442 O 0.4164 0.1406 0.7687 O 0.9200 0.2746 0.8740 O 0.9298 0.6759 0.5273 O 0.5197 0.5773 0.6235 O 0.8453 0.2308 0.6265 O 0.7080 0.4512 0.5551 O 0.6297 0.6739 0.7349 O 0.6889 0.4428 0.9050 O 0.9273 0.8859 0.6374 O 0.7260 0.9572 0.7257 O 0.9539 0.6297 0.8152 O 0.0634 0.4197 0.6333 O 0.0088 0.1409 0.7536 O 0.8042 0.4375 0.7471 O 0.6981 0.1893 0.7917 O 0.2908 0.5198 0.7617 O 0.1835 0.3971 0.8904 O 0.2450 0.2024 0.6737 O 0.3062 0.1574 0.8997 O 0.4465 0.8389 0.6080 O 0.1931 0.5738 0.5024 O 0.1879 0.9665 0.5950 O 0.0876 0.6667 0.7042 O 0.2637 0.7476 0.8940 O 0.5203 0.6329 0.8607 O 0.3714 0.8763 0.7450 O 0.7915 0.8290 0.8527 O 0.1436 0.9899 0.9648 H 0.3742 0.3360 0.0464 H 0.3150 0.3226 0.1236 H 0.9405 0.1804 0.2258 H 0.6062 0.0086 0.0686 H 0.7231 0.0354 0.0132 H 0.5460 0.2002 0.4942 H 0.5502 0.3269 0.4515 H 0.8537 0.1049 0.4240 H 0.4251 0.0432 0.2605 H 0.3722 0.1543 0.3137 H 0.7041 0.0486 0.2455 H 0.9378 0.2191 0.3310 H 0.9083 0.7339 0.0657 H 0.5940 0.5403 0.0959 H 0.4413 0.5140 0.1152 H 0.7975 0.1623 0.0969 H 0.9351 0.2490 0.1085 H 0.7495 0.3794 0.0882 H 0.7769 0.5261 0.0474 H 0.7242 0.6488 0.2257 H 0.5812 0.6156 0.2016 H 0.7610 0.3991 0.3793 H 0.7253 0.4549 0.4506 H 0.9805 0.8118 0.1579 H 0.8774 0.9234 0.1754 H 0.8266 0.9432 0.4093 H 0.6439 0.9054 0.2329 H 0.9099 0.7082 0.3370 H 0.1146 0.3475 0.1565 H 0.1177 0.4592 0.0968 H 0.0984 0.1864 0.2470 H 0.8732 0.4903 0.2716 H 0.8466 0.4047 0.2052 H 0.5983 0.1849 0.2879 H 0.7255 0.2866 0.2809 H 0.2468 0.6010 0.2474 H 0.3655 0.5512 0.2883 H 0.2218 0.4478 0.3492 H 0.2272 0.3027 0.3868 H 0.0089 0.3172 0.3875 H 0.3206 0.1756 0.2063 H 0.2308 0.1250 0.1400 H 0.2420 0.1027 0.4275 H 0.3752 0.1963 0.4351 H 0.3477 0.8559 0.0950 H 0.4738 0.7418 0.1051 H 0.0297 0.6626 0.0302 H 0.2668 0.5360 0.0300 H 0.1691 0.9883 0.0479 H 0.0952 0.9378 0.1119 H 0.0161 0.6488 0.2384 H 0.0940 0.5739 0.1865 H 0.2728 0.6995 0.4381 H 0.3551 0.7479 0.3759 H 0.5812 0.5576 0.3790 H 0.5605 0.6617 0.3175 H 0.1741 0.5139 0.4642 H 0.3026 0.8058 0.2542 H 0.4067 0.8573 0.1970 H 0.7040 0.7965 0.3683 H 0.7716 0.8608 0.3049 H 0.0148 0.6043 0.3532 H 0.1834 0.9112 0.4331 H 0.0492 0.9894 0.4603 H 0.3742 0.3360 0.5464 H 0.3150 0.3226 0.6236 H 0.9405 0.1804 0.7258 H 0.6062 0.0086 0.5686 H 0.7231 0.0354 0.5132 H 0.5460 0.2002 0.9942 H 0.5502 0.3269 0.9515 H 0.8537 0.1049 0.9240 H 0.4251 0.0432 0.7605 H 0.3722 0.1543 0.8137 H 0.7041 0.0486 0.7455 H 0.9378 0.2191 0.8310 H 0.9083 0.7339 0.5657 H 0.5940 0.5403 0.5959 H 0.4413 0.5140 0.6152 H 0.7975 0.1623 0.5969 H 0.9351 0.2490 0.6085 H 0.7495 0.3794 0.5882 H 0.7769 0.5261 0.5474 H 0.7242 0.6488 0.7257 H 0.5812 0.6156 0.7016 H 0.7610 0.3991 0.8793 H 0.7253 0.4549 0.9506 H 0.9805 0.8118 0.6579 H 0.8774 0.9234 0.6754 H 0.8266 0.9432 0.9093 H 0.6439 0.9054 0.7329 H 0.9099 0.7082 0.8370 H 0.1146 0.3475 0.6565 H 0.1177 0.4592 0.5968 H 0.0984 0.1864 0.7470 H 0.8732 0.4903 0.7716 H 0.8466 0.4047 0.7052 H 0.5983 0.1849 0.7879 H 0.7255 0.2866 0.7809 H 0.2468 0.6010 0.7474 H 0.3655 0.5512 0.7883 H 0.2218 0.4478 0.8492 H 0.2272 0.3027 0.8868 H 0.0089 0.3172 0.8875 H 0.3206 0.1756 0.7063 H 0.2308 0.1250 0.6400 H 0.2420 0.1027 0.9275 H 0.3752 0.1963 0.9351 H 0.3477 0.8559 0.5950 H 0.4738 0.7418 0.6051 H 0.0297 0.6626 0.5302 H 0.2668 0.5360 0.5300 H 0.1691 0.9883 0.5479 H 0.0952 0.9378 0.6119 H 0.0161 0.6488 0.7384 H 0.0940 0.5739 0.6865 H 0.2728 0.6995 0.9381 H 0.3551 0.7479 0.8759 H 0.5812 0.5576 0.8790 H 0.5605 0.6617 0.8175 H 0.1741 0.5139 0.9642 H 0.3026 0.8058 0.7542 H 0.4067 0.8573 0.6970 H 0.7040 0.7965 0.8683 H 0.7716 0.8608 0.8049 H 0.0148 0.6043 0.8532 H 0.1834 0.9112 0.9331 H 0.0492 0.9894 0.9603