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<div>Dear QE users
<br>
I am doing the lattice relaxation calculation about graphene with three Hydrogen atoms absorbed on it . But with one configuration ,the converge can not be achieved,and the calculation stopped . And what can be the reasons ? Any advice will be appreciated .Here is part of my output file:
<br>
iteration #100 ecut= 30.00 Ry beta=0.70
<br>
Davidson diagonalization with overlap
<br>
ethr = 8.12E-10, avg # of iterations = 1.5
<br>
<br>
negative rho (up, down): 0.545E-04 0.924E-04
<br>
<br>
total cpu time spent up to now is 70504.76 secs
<br>
<br>
total energy = -690.13933279 Ry
<br>
Harris-Foulkes estimate = -690.13933282 Ry
<br>
estimated scf accuracy < 0.00000298 Ry
<br>
<br>
total magnetization = 4.18 Bohr mag/cell
<br>
absolute magnetization = 7.23 Bohr mag/cell
<br>
<br>
End of self-consistent calculation
<br>
<br>
convergence NOT achieved after 100 iterations: stopping
<br>
<br>
Writing output data file graphene.save
<br>
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