Dear QE users 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: iteration #100 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-10, avg # of iterations = 1.5 negative rho (up, down): 0.545E-04 0.924E-04 total cpu time spent up to now is 70504.76 secs total energy = -690.13933279 Ry Harris-Foulkes estimate = -690.13933282 Ry estimated scf accuracy < 0.00000298 Ry total magnetization = 4.18 Bohr mag/cell absolute magnetization = 7.23 Bohr mag/cell End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file graphene.save
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