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 8:26:10
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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 PZ 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) -60.6129 -30.3065 -824.6805
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2 0 2S 1( 2.00) -2.6449 -1.3225 -35.9861
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2 1 2P 1( 6.00) -0.9955 -0.4978 -13.5450
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eps = 2.6E-15 iter = 13
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Etot = -256.454565 Ry, -128.227283 Ha, -3489.241901 eV
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Ekin = 255.470836 Ry, 127.735418 Ha, 3475.857579 eV
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Encl = -619.958630 Ry, -309.979315 Ha, -8434.966348 eV
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Eh = 131.440159 Ry, 65.720080 Ha, 1788.334360 eV
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Exc = -23.406930 Ry, -11.703465 Ha, -318.467492 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> = 0.9042 <r2> = 0.9998 r(max) = 0.6855
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s(2P/2P) = 1.000000 <r> = 0.9817 <r2> = 1.2979 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: 0.41731 (in angstrom^3) ---> 2.81618 (in e^2a0^3)
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C6 coefficient in units [e2*a0**5] 7.202223
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-------------------- End of C6 calculation --------------------
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-------------------- Compute C6 from polarizability.----------
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Vpot-Vnew 1.026312264314663E-006
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1 1 0 1 2.00000 -60.61290 0
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2 2 0 1 2.00000 -2.64493 0
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3 2 1 1 6.00000 -0.99554 0
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Frequency dependent polarizability is written into freq-pol.dat
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Static polarizability: 0.45098 (in angstrom^3) ---> 3.04335 (in e^2a0^3)
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C6 coefficient in units [e2*a0**5] 7.358470
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-------------------- End of C6 calculation --------------------
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