Program LD1 v.4.0 starts ... Today is 7May2008 at 13:29:11 Parallel version (MPI) Number of processors in use: 1 --------------------------- All-electron run ---------------------------- Ni scalar relativistic calculation atomic number is 28.00 dft =SLA -PW -PBX -PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1203 r(mesh) = 59.84725 xmin = -7.00 dx = 0.01200 1 Ry = 13.60569193 eV, c = 137.03599966 n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -603.2211 -301.6105 -8207.2398 2 0 2S 1( 2.00) -71.7555 -35.8778 -976.2838 2 1 2P 1( 6.00) -61.6795 -30.8397 -839.1920 3 0 3S 1( 2.00) -7.7915 -3.8957 -106.0084 3 1 3P 1( 6.00) -4.8855 -2.4427 -66.4700 3 2 3D 1( 9.00) -0.3414 -0.1707 -4.6448 4 0 4S 1( 1.00) -0.3302 -0.1651 -4.4924 4 1 4P 1( 0.00) -0.0553 -0.0277 -0.7525 eps = 5.7E-15 iter = 27 Etot = -3041.194244 Ry, -1520.597122 Ha, -41377.551981 eV Ekin = 3083.380015 Ry, 1541.690008 Ha, 41951.518592 eV Encl = -7308.442601 Ry, -3654.221300 Ha, -99436.418516 eV Eh = 1310.777722 Ry, 655.388861 Ha, 17834.037877 eV Exc = -126.909380 Ry, -63.454690 Ha, -1726.689933 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0541 = 0.0039 r(max) = 0.0356 s(1S/2S) = -0.003730 s(1S/3S) = -0.001376 s(1S/4S) = -0.000305 s(2S/2S) = 1.000000 = 0.2449 = 0.0708 r(max) = 0.2051 s(2S/3S) = -0.000793 s(2S/4S) = -0.000172 s(2P/2P) = 1.000000 = 0.2153 = 0.0569 r(max) = 0.1653 s(2P/3P) = -0.000628 s(2P/4P) = -0.000075 s(3S/3S) = 1.000000 = 0.7430 = 0.6384 r(max) = 0.6413 s(3S/4S) = -0.000100 s(3P/3P) = 1.000000 = 0.7841 = 0.7278 r(max) = 0.6491 s(3P/4P) = -0.000046 s(3D/3D) = 1.000000 = 1.1115 = 1.7747 r(max) = 0.6413 s(4S/4S) = 1.000000 = 3.0182 = 10.7672 r(max) = 2.3439 s(4P/4P) = 1.000000 = 5.1650 = 33.0216 r(max) = 3.6980 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 2.38647 Computing logarithmic derivative in 2.38647 Computing the partial wave expansion ---------------------- Testing the pseudopotential ---------------------- Ni scalar relativistic calculation atomic number is 28.00 valence charge is 10.00 dft =SLA -PW -PBX -PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1203 r(mesh) = 59.84725 xmin = -7.00 dx = 0.01200 n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 3 2 3D 1( 9.00) -0.34138 -0.34151 0.00012 1 0 4S 1( 1.00) -0.33019 -0.33021 0.00002 2 1 4P 1( 0.00) -0.05531 -0.05531 0.00000 eps = 2.3E-16 iter = 7 Etot = -3041.194244 Ry, -1520.597122 Ha, -41377.551981 eV Etotps = -85.495090 Ry, -42.747545 Ha, -1163.219863 eV Ekin = 6.377175 Ry, 3.188588 Ha, 86.765882 eV Encl = -167.178816 Ry, -83.589408 Ha, -2274.583464 eV Ehrt = 71.471009 Ry, 35.735505 Ha, 972.412531 eV Ecxc = -30.003576 Ry, -15.001788 Ha, -408.219416 eV (Ecc = -12.616617 Ry, -6.308309 Ha, -171.657810 eV) Epseu= 33.839117 Ry, 16.919559 Ha, 460.404604 eV ---------------------- End of pseudopotential test ----------------------