size kpts ecut energy a c/a pxx pyy pzz pxy pyz pzz
1_1_1 16 500 -21.43345578 4.046000000 1
2_2_2 8 500 -172.95048712 8.092000000 1
3_3_3 5 500 -582.64722691 12.138000000 1
