mirror of https://gitlab.com/QEF/q-e.git
68 lines
2.4 KiB
Plaintext
68 lines
2.4 KiB
Plaintext
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Program LD1 v.3.2cvs starts ...
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Today is 29Jul2007 at 8:27:32
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--------------------------- All-electron run ----------------------------
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Ne
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atomic number is 10.00
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dft =SLA GL lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
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mesh =1113 r(mesh) = 99.22747 xmin = -7.00 dx = 0.01250
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n l nl e(Ry) e(Ha) e(eV)
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1 0 1S 1( 2.00) -60.6406 -30.3203 -825.0578
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2 0 2S 1( 2.00) -2.6714 -1.3357 -36.3468
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2 1 2P 1( 6.00) -1.0210 -0.5105 -13.8913
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eps = 5.8E-15 iter = 13
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Etot = -256.806898 Ry, -128.403449 Ha, -3494.035626 eV
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Ekin = 255.587403 Ry, 127.793702 Ha, 3477.443557 eV
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Encl = -620.193911 Ry, -310.096955 Ha, -8438.167503 eV
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Eh = 131.575679 Ry, 65.787839 Ha, 1790.178200 eV
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Exc = -23.776069 Ry, -11.888035 Ha, -323.489880 eV
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Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.1589 <r2> = 0.0341 r(max) = 0.1038
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s(1S/2S) = 0.000000
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s(2S/2S) = 1.000000 <r> = 0.9037 <r2> = 0.9984 r(max) = 0.6855
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s(2P/2P) = 1.000000 <r> = 0.9793 <r2> = 1.2896 r(max) = 0.6203
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 2.40773
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-------------------- Compute C6 from polarizability with TFvW approx.----------
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Frequency dependent polarizability is written into freq-pol.dat
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Static polarizability: 0.41005 (in angstrom^3) ---> 2.76714 (in e^2a0^3)
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C6 coefficient in units [e2*a0**5] 7.055224
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-------------------- End of C6 calculation --------------------
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-------------------- Compute C6 from polarizability.----------
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Vpot-Vnew 9.199828016310661E-007
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1 1 0 1 2.00000 -60.64063 0
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2 2 0 1 2.00000 -2.67144 0
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3 2 1 1 6.00000 -1.02099 0
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Frequency dependent polarizability is written into freq-pol.dat
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Static polarizability: 0.44246 (in angstrom^3) ---> 2.98590 (in e^2a0^3)
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C6 coefficient in units [e2*a0**5] 7.195885
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-------------------- End of C6 calculation --------------------
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