[Pw_forum] Difference between v.5.0.2 and v5.2.0

[Q.J.Wang]

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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