mirror of https://gitlab.com/QEF/q-e.git
53 lines
1.9 KiB
Plaintext
53 lines
1.9 KiB
Plaintext
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program ld1 starts. version 3.0
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today is 24Nov2005 at 16:51:51
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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(Ryd) e(Ha) e(eV)
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1 0 1S 1( 2.00) -60.6406 -30.3203 -825.0643
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2 0 2S 1( 2.00) -2.6714 -1.3357 -36.3471
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2 1 2P 1( 6.00) -1.0210 -0.5105 -13.8914
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eps = 5.8E-15 iter = 13
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Etot = -256.806898 Ry, -128.403449 Ha, -3494.063290 eV
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Ekin = 255.587403 Ry, 127.793702 Ha, 3477.471088 eV
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Encl = -620.193911 Ry, -310.096955 Ha, -8438.234309 eV
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Eh = 131.575679 Ry, 65.787839 Ha, 1790.192373 eV
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Exc = -23.776069 Ry, -11.888035 Ha, -323.492442 eV
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Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
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Epseu= 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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