entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.69 -0.00002435 0.00000004 -0.00000000 -3.58 0.01 -0.00 0.00000004 0.00000482 -0.00000000 0.01 0.71 -0.00 -0.00000000 -0.00000000 0.00000541 -0.00 -0.00 0.80 ------------------------------------------------------------------------ Final estimate of lattice vectors (input alat units) 0.975101064 -0.000001314 -0.000000000 -0.000001753 1.314588291 0.000000000 -0.000000000 0.000000000 0.946562200 final unit-cell volume = 1553.4781 (a.u.)^3 input alat = 10.8586 (a.u.) new unit-cell volume = 1553.47810 a.u.^3 ( 230.20170 Ang^3 ) CELL_PARAMETERS (alat) 0.975101064 -0.000001314 -0.000000000 -0.000001753 1.314588291 0.000000000 -0.000000000 0.000000000 0.946562200 ATOMIC_POSITIONS (crystal) La 0.045579143 0.249998211 0.990968885 La 0.454420857 0.750001789 1.490968885 La -0.045579143 0.750001789 -0.990968885 La 0.545579143 0.249998211 -0.490968885 Mn1 -0.000000000 -0.000000000 0.500000000 Mn1 0.500000000 -0.000000000 0.000000000 Mn2 0.000000000 0.500000000 0.500000000 Mn2 0.500000000 0.500000000 0.000000000 O 0.486250384 0.249999589 0.083094672 O 0.013749616 0.750000411 0.583094672 O -0.486250384 0.750000411 -0.083094672 O 0.986250384 0.249999589 0.416905328 O 0.295648998 0.042983948 0.721499675 O 0.204351002 -0.042983948 1.221499675 O -0.295649015 0.542982563 -0.721492930 O 0.795649015 0.457017437 -0.221492930 O -0.295648998 -0.042983948 -0.721499675 O 0.795648998 0.042983948 -0.221499675 O 0.295649015 0.457017437 0.721492930 O 0.204350985 0.542982563 1.221492930 Writing output data file LaMnO3.save PWSCF : 8h14m CPU time, 8h47m wall time init_run : 35.55s CPU electrons : 26708.47s CPU ( 50 calls, 534.169 s avg) update_pot : 377.16s CPU ( 49 calls, 7.697 s avg) forces : 602.91s CPU ( 50 calls, 12.058 s avg) stress : 1782.78s CPU ( 50 calls, 35.656 s avg)