Author Topic: Pulay mixing inversion failed.Using only last step.  (Read 4518 times)

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Offline renren123123

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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!!!