Dear all,
The v.5.0.2 is convergent when I relax the crystal structure of BFO, however,
the v.5.2.0 is not convergent. The results of v.5.2.0 as follows:
Total force = 0.327518 Total SCF correction = 0.000534
number of scf cycles = 60
number of bfgs steps = 1
energy old = -1743.5636986428 Ry
energy new = -1743.5636985114 Ry
CASE: energy _new > energy _old
new trust radius = 0.0001791367 bohr
The maximum number of steps has been reached.
End of BFGS Geometry Optimization
Begin final coordinates
The parameters of the input in v.5.2.0 are the same as v.5.0.2, why v.5.2.0 is
not convergent ?
Any help would be much appreciated, thank you.
--
Best regards
Q.J.Wang
XiangTan University_______________________________________________
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