free atom 0 1 number of iterations 30 precision of the energies 5.00E-06 wave functions 1.00E-05 the integration is made on 251 points-the first is equal to 0.0002 and the step-size pas = 0.0500 matching of w.f. with precision 1.00E-07 in 50 attempts BN cubic zinc sulfide structure number of electrons nel and average values of r**n in a.u. nel -E n= 6 4 2 1 -1 -2 -3 1s 1.000 2.594E+02 6.071E-01 9.840E-02 1.378E-01 3.126E-01 4.903E+00 4.861E+01 2s 2.000 1.713E+01 3.041E+02 2.542E+01 3.632E+00 1.732E+00 8.717E-01 3.398E+00 2p* 2.000 1.138E+01 5.538E+02 3.380E+01 3.831E+00 1.732E+00 7.742E-01 8.648E-01 BN cubic zinc sulfide structure overlap integrals 1s 2s -0.0000050 etot -4.7703038D+02 coul 1.6910906D+02 ech. -8.4775755D+00 mag. 6.8925932D-03 ret. -6.8664687D-04