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Program LD1 v.4.0 starts ...
Today is 7May2008 at 10:51:24
Parallel version (MPI)
Number of processors in use: 1
--------------------------- All-electron run ----------------------------
Al
atomic number is 13.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -110.3120 -55.1560 -1500.8716
2 0 2S 1( 2.00) -7.8681 -3.9341 -107.0515
2 1 2P 1( 6.00) -5.1266 -2.5633 -69.7510
3 0 3S 1( 2.00) -0.5742 -0.2871 -7.8122
3 1 3P 1( 1.00) -0.2055 -0.1028 -2.7965
eps = 7.6E-15 iter = 12
Etot = -482.618012 Ry, -241.309006 Ha, -6566.351986 eV
Ekin = 481.327863 Ry, 240.663932 Ha, 6548.798628 eV
Encl = -1154.410176 Ry, -577.205088 Ha, -15706.549216 eV
Eh = 225.339070 Ry, 112.669535 Ha, 3065.893972 eV
Exc = -34.874769 Ry, -17.437385 Ha, -474.495370 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.1210 <r2> = 0.0197 r(max) = 0.0789
s(1S/2S) = 0.000000
s(1S/3S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.6310 <r2> = 0.4777 r(max) = 0.5016
s(2S/3S) = 0.000000
s(2P/2P) = 1.000000 <r> = 0.6051 <r2> = 0.4661 r(max) = 0.4264
s(2P/3P) = 0.000000
s(3S/3S) = 1.000000 <r> = 2.5388 <r2> = 7.5466 r(max) = 2.0597
s(3P/3P) = 1.000000 <r> = 3.4362 <r2> = 14.2348 r(max) = 2.6447
------------------------ End of All-electron run ------------------------
--------------------- Generating NC pseudopotential ---------------------
Generating local pot.: lloc=2, matching radius rcloc = 2.1000
Wfc 3S rcut= 2.612 Estimated cut-off energy= 18.52 Ry
This function has 0 nodes for 0 < r < 2.612
Wfc 3P rcut= 2.887 Estimated cut-off energy= 20.94 Ry
This function has 0 nodes for 0 < r < 2.887
The bmat matrix
0.42533 0.00000
0.00000 0.14542
------------------- End of pseudopotential generation -------------------
--------------------------- All-electron run ----------------------------
Al
atomic number is 13.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -110.3120 -55.1560 -1500.8716
2 0 2S 1( 2.00) -7.8681 -3.9341 -107.0515
2 1 2P 1( 6.00) -5.1266 -2.5633 -69.7510
3 0 3S 1( 2.00) -0.5742 -0.2871 -7.8122
3 1 3P 1( 1.00) -0.2055 -0.1028 -2.7965
eps = 7.6E-15 iter = 12
Etot = -482.618012 Ry, -241.309006 Ha, -6566.351986 eV
Ekin = 481.327863 Ry, 240.663932 Ha, 6548.798628 eV
Encl = -1154.410176 Ry, -577.205088 Ha, -15706.549216 eV
Eh = 225.339070 Ry, 112.669535 Ha, 3065.893972 eV
Exc = -34.874769 Ry, -17.437385 Ha, -474.495370 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.1210 <r2> = 0.0197 r(max) = 0.0789
s(1S/2S) = 0.000000
s(1S/3S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.6310 <r2> = 0.4777 r(max) = 0.5016
s(2S/3S) = 0.000000
s(2P/2P) = 1.000000 <r> = 0.6051 <r2> = 0.4661 r(max) = 0.4264
s(2P/3P) = 0.000000
s(3S/3S) = 1.000000 <r> = 2.5388 <r2> = 7.5466 r(max) = 2.0597
s(3P/3P) = 1.000000 <r> = 3.4362 <r2> = 14.2348 r(max) = 2.6447
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 2.40806
Computing logarithmic derivative in 2.40806
Computing the partial wave expansion
no projector for channel: 2
---------------------- Testing the pseudopotential ----------------------
Al
atomic number is 13.00 valence charge is 3.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 3S 1( 2.00) -0.57419 -0.57419 0.00000
2 1 3P 1( 1.00) -0.20554 -0.20554 0.00000
eps = 1.7E-20 iter = 1
Etot = -482.618012 Ry, -241.309006 Ha, -6566.351986 eV
Etotps = -3.885009 Ry, -1.942504 Ha, -52.858229 eV
Ekin = 1.274073 Ry, 0.637036 Ha, 17.334644 eV
Encl = -7.865800 Ry, -3.932900 Ha, -107.019657 eV
Ehrt = 2.885281 Ry, 1.442640 Ha, 39.256243 eV
Ecxc = -1.174642 Ry, -0.587321 Ha, -15.981815 eV
Epseu= 0.996080 Ry, 0.498040 Ha, 13.552356 eV
---------------------- End of pseudopotential test ----------------------
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