these days, I face to a problem as the following:
when I calculate scf or current, it always display on ATK command:
#Pulay mixing inversion failed.Using only last step.
#Pulay mixing inversion failed.Using only last step.
#Pulay mixing inversion failed.Using only last step.
...
And the output file .log as:
# ----------------------------------------------------------------
# TwoProbe Calculation
# ----------------------------------------------------------------
# sc 0 : q = 499.75484 e
# sc 1 : q = 494.11790 e dRho = 5.0430E-001
# sc 2 : q = 505.26125 e dRho = 4.1534E-001
# sc 3 : q = 505.26125 e dRho = 0.0000E+000
# sc 4 : q = 493.40165 e Etot = -1.#IND0 Ry dRho = 3.0489E-001
# sc 5 : q = 493.40165 e Etot = -1.#IND0 Ry dRho = 4.2188E-015 dEtot = -1.#INDE+000 Ry
# sc 6 : q = 505.06675 e Etot = -1.#IND0 Ry dRho = 3.1876E-001 dEtot = -1.#INDE+000 Ry
# sc 7 : q = 505.06675 e Etot = -1.#IND0 Ry dRho = 2.1649E-015 dEtot = -1.#INDE+000 Ry
# sc 8 : q = 493.87468 e Etot = -1.#IND0 Ry dRho = 2.6356E-001 dEtot = -1.#INDE+000 Ry
# sc 9 : q = 493.87468 e Etot = -1.#IND0 Ry dRho = 1.2768E-014 dEtot = -1.#INDE+000 Ry
#
the configuration is relaxed on two-probe, and I try to decrease electrode lays and middle
regions lays but remains failed, why? how to solve it? Thank you very much!!!
