mirror of https://gitlab.com/QEF/q-e.git
77 lines
2.8 KiB
Plaintext
77 lines
2.8 KiB
Plaintext
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Program LD1 v.3.2cvs starts ...
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Today is 29Jul2007 at 8:33:18
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--------------------------- All-electron run ----------------------------
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Ar
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atomic number is 18.00
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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 =1161 r(mesh) = 100.44680 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) -227.6319 -113.8159 -3097.0892
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2 0 2S 1( 2.00) -21.6154 -10.8077 -294.0930
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2 1 2P 1( 6.00) -16.9142 -8.4571 -230.1299
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3 0 3S 1( 2.00) -1.7894 -0.8947 -24.3455
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3 1 3P 1( 6.00) -0.7862 -0.3931 -10.6968
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eps = 4.3E-15 iter = 13
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Etot = -1052.534462 Ry, -526.267231 Ha, -14320.460008 eV
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Ekin = 1050.130296 Ry, 525.065148 Ha, 14287.749663 eV
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Encl = -2506.691437 Ry, -1253.345719 Ha, -34105.272345 eV
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Eh = 463.172362 Ry, 231.586181 Ha, 6301.780634 eV
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Exc = -59.145683 Ry, -29.572841 Ha, -804.717961 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> = 0.0864 <r2> = 0.0100 r(max) = 0.0570
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s(1S/2S) = 0.000000
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s(1S/3S) = 0.000000
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s(2S/2S) = 1.000000 <r> = 0.4179 <r2> = 0.2072 r(max) = 0.3403
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s(2S/3S) = 0.000000
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s(2P/2P) = 1.000000 <r> = 0.3781 <r2> = 0.1777 r(max) = 0.2821
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s(2P/3P) = 0.000000
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s(3S/3S) = 1.000000 <r> = 1.4133 <r2> = 2.3296 r(max) = 1.1731
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s(3P/3P) = 1.000000 <r> = 1.6615 <r2> = 3.3333 r(max) = 1.2803
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 2.40704
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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: 1.49678 (in angstrom^3) ---> 10.10080 (in e^2a0^3)
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C6 coefficient in units [e2*a0**5] 60.860047
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-------------------- End of C6 calculation --------------------
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-------------------- Compute C6 from polarizability.----------
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Vpot-Vnew 1.060450167109102E-006
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1 1 0 1 2.00000-227.63187 0
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2 2 0 1 2.00000 -21.61544 0
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3 2 1 1 6.00000 -16.91423 0
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4 3 0 1 2.00000 -1.78936 0
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5 3 1 1 6.00000 -0.78620 0
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Frequency dependent polarizability is written into freq-pol.dat
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Static polarizability: 1.73708 (in angstrom^3) ---> 11.72241 (in e^2a0^3)
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C6 coefficient in units [e2*a0**5] 68.283379
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-------------------- End of C6 calculation --------------------
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