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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 <r> = 0.0541 <r2> = 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 <r> = 0.2449 <r2> = 0.0708 r(max) = 0.2051
s(2S/3S) = -0.000793
s(2S/4S) = -0.000172
s(2P/2P) = 1.000000 <r> = 0.2153 <r2> = 0.0569 r(max) = 0.1653
s(2P/3P) = -0.000628
s(2P/4P) = -0.000075
s(3S/3S) = 1.000000 <r> = 0.7430 <r2> = 0.6384 r(max) = 0.6413
s(3S/4S) = -0.000100
s(3P/3P) = 1.000000 <r> = 0.7841 <r2> = 0.7278 r(max) = 0.6491
s(3P/4P) = -0.000046
s(3D/3D) = 1.000000 <r> = 1.1115 <r2> = 1.7747 r(max) = 0.6413
s(4S/4S) = 1.000000 <r> = 3.0182 <r2> = 10.7672 r(max) = 2.3439
s(4P/4P) = 1.000000 <r> = 5.1650 <r2> = 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 ----------------------
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