[Pw_forum] Problem about lattice Relaxation calculation Tengfei Cao

[曹腾飞]

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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