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 8:24:47
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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 NOC 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) -60.4695 -30.2347 -822.7290
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2 0 2S 1( 2.00) -2.5321 -1.2660 -34.4510
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2 1 2P 1( 6.00) -0.8861 -0.4431 -12.0562
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eps = 3.6E-15 iter = 13
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Etot = -254.981482 Ry, -127.490741 Ha, -3469.199579 eV
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Ekin = 254.981482 Ry, 127.490741 Ha, 3469.199576 eV
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Encl = -619.041851 Ry, -309.520925 Ha, -8422.492930 eV
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Eh = 130.953067 Ry, 65.476533 Ha, 1781.707129 eV
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Exc = -21.874179 Ry, -10.937090 Ha, -297.613354 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> = 0.1590 <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> = 0.9059 <r2> = 1.0046 r(max) = 0.6855
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s(2P/2P) = 1.000000 <r> = 0.9898 <r2> = 1.3264 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: 0.44332 (in angstrom^3) ---> 2.99169 (in e^2a0^3)
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C6 coefficient in units [e2*a0**5] 7.727553
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-------------------- End of C6 calculation --------------------
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-------------------- Compute C6 from polarizability.----------
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Vpot-Vnew 7.803076953025910E-008
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1 1 0 1 2.00000 -60.46947 0
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2 2 0 1 2.00000 -2.53210 0
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3 2 1 1 6.00000 -0.88611 0
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Frequency dependent polarizability is written into freq-pol.dat
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Static polarizability: 0.48143 (in angstrom^3) ---> 3.24887 (in e^2a0^3)
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C6 coefficient in units [e2*a0**5] 7.941525
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-------------------- End of C6 calculation --------------------
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