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 8:31: 8
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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 PZ 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) -227.6025 -113.8013 -3096.6902
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2 0 2S 1( 2.00) -21.5890 -10.7945 -293.7328
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2 1 2P 1( 6.00) -16.8876 -8.4438 -229.7678
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3 0 3S 1( 2.00) -1.7665 -0.8833 -24.0345
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3 1 3P 1( 6.00) -0.7646 -0.3823 -10.4028
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eps = 3.3E-15 iter = 13
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Etot = -1051.875594 Ry, -525.937797 Ha, -14311.495653 eV
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Ekin = 1049.932242 Ry, 524.966121 Ha, 14285.055008 eV
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Encl = -2506.229374 Ry, -1253.114687 Ha, -34098.985656 eV
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Eh = 462.887205 Ry, 231.443602 Ha, 6297.900870 eV
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Exc = -58.465667 Ry, -29.232834 Ha, -795.465875 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> = 0.2073 r(max) = 0.3403
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s(2S/3S) = 0.000000
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s(2P/2P) = 1.000000 <r> = 0.3782 <r2> = 0.1778 r(max) = 0.2821
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s(2P/3P) = 0.000000
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s(3S/3S) = 1.000000 <r> = 1.4144 <r2> = 2.3339 r(max) = 1.1731
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s(3P/3P) = 1.000000 <r> = 1.6662 <r2> = 3.3564 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: 1.52388 (in angstrom^3) ---> 10.28363 (in e^2a0^3)
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C6 coefficient in units [e2*a0**5] 62.182956
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-------------------- End of C6 calculation --------------------
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-------------------- Compute C6 from polarizability.----------
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Vpot-Vnew 1.110528383311365E-006
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1 1 0 1 2.00000-227.60254 0
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2 2 0 1 2.00000 -21.58896 0
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3 2 1 1 6.00000 -16.88763 0
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4 3 0 1 2.00000 -1.76650 0
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5 3 1 1 6.00000 -0.76459 0
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Frequency dependent polarizability is written into freq-pol.dat
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Static polarizability: 1.76848 (in angstrom^3) ---> 11.93429 (in e^2a0^3)
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C6 coefficient in units [e2*a0**5] 69.837611
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-------------------- End of C6 calculation --------------------
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