[QE-users] Query on relaxation of my monoclinic structure

[Nithish Sriram MKU-SCHOLAR]

Dear all

I am trying to find the equilibrium structure of a monoclinic structure
(ibrav = -12) through vc-relax, the material is beta-gallium oxide. I have
the final relaxed coordinates (the scf correction for forces where not
zero) of my structure but I don't know how to find cosac for the relaxed
structure. Can someone tell me how to calculate? Also. why did QE produced
final coordinates hen the forces between the atoms are not zero. I am
attaching the output with this mail.

CELL_PARAMETERS (alat= 23.20678167)
   1.014905087   0.000000000   0.001085502
   0.000000000   0.251254577   0.000000000
  -0.113887323   0.000000000   0.465106896

ATOMIC_POSITIONS (angstrom)
Ga            0.0087738559       -0.0000000000        4.5397662610
Ga           11.0561125106       -0.0000000000        1.1853009537
Ga            6.2405409182        1.5427649026        4.5464320847
Ga            4.8243444333        1.5427649026        1.1786351289
Ga            1.5362038841        1.5427649026        1.7960775428
Ga            9.5286824824        1.5427649026        3.9289896719
Ga            7.7679663265       -0.0000000000        1.8027416973
Ga            3.2969190250       -0.0000000000        3.9223255164
O            -0.9906424501        1.5427649026        4.2452835491
O            12.0555288165        1.5427649026        1.4797836656
O             5.2411281304       -0.0000000000        4.2519481671
O             5.8237572212       -0.0000000000        1.4731190466
O             1.8842901941        0.0000000000        0.6255186359
O             9.1805961724        0.0000000000        5.0995485789
O             8.1160541796        1.5427649026        0.6321829855
O             2.9488311719        1.5427649026        5.0928842281
O             1.3759826202       -0.0000000000        3.2257647475
O             9.6889027313       -0.0000000000        2.4993024661
O             7.6077445603        1.5427649026        3.2324287031
O             3.4571407912        1.5427649026        2.4926385105


Thanks

Nithish Sriram
Research Scholar
School of Physics
Madurai Kamaraj University
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