| &CONTROL | |
| calculation = 'scf' | |
| prefix = 'diamond' | |
| pseudo_dir = '../../../../pseudos' | |
| outdir = './' | |
| / | |
| &SYSTEM | |
| ibrav = 0 | |
| A = 2.522249888492415 | |
| ecutwfc = 60.0 | |
| nat = 16 | |
| ntyp = 1 | |
| / | |
| &ELECTRONS | |
| conv_thr = 1e-10 | |
| / | |
| CELL_PARAMETERS alat | |
| 0.00000000 1.41421356 1.41421356 | |
| 1.41421356 0.00000000 1.41421356 | |
| 1.41421356 1.41421356 0.00000000 | |
| ATOMIC_SPECIES | |
| C 12.011 C.upf | |
| ATOMIC_POSITIONS crystal | |
| C 0.019298840767 -0.005691370979 0.050449823231 | |
| C 0.143002329050 0.126905838617 0.118985462337 | |
| C 1.026307258095 0.978852725290 0.513955401975 | |
| C 0.131613599928 0.127841664678 0.633321622994 | |
| C -0.022590360986 0.510068875055 0.008746723497 | |
| C 0.151000470615 0.616469369665 0.108856579693 | |
| C 0.013581424708 0.486293068842 0.523973774245 | |
| C 0.100917664881 0.640400536353 0.624597874762 | |
| C 0.498425538610 -0.005018573601 0.020617962613 | |
| C 0.604777923234 0.137214693513 0.111179492036 | |
| C 0.502080040078 0.009148795837 0.510820549013 | |
| C 0.617116269492 0.118074173132 0.633042141691 | |
| C 0.502401607762 0.508633297716 0.007039893654 | |
| C 0.619054887968 0.655551845124 0.082650345116 | |
| C 0.503471159001 0.512082054611 0.477178669672 | |
| C 0.648201065024 0.615637027481 0.625570987323 | |
| K_POINTS automatic | |
| 2 2 2 0 0 0 | |