hi all!!!
i'm doing a relax cac?lculation
the program stops in this way:
first order charge density extrapolation
Check: negative starting charge= -0.017665
negative rho (up, down): 0.375E-01 0.000E+00
first order wave-functions extrapolation
IOS = 28
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from davcio : error # 12
i/o error in davcio
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the error in the diagonalization is connected with the
negative charge?
what can i do to avoid this error?
thanks again
anna
