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 8:28:55
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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 NOC 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) -227.4317 -113.7159 -3094.3661
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2 0 2S 1( 2.00) -21.4598 -10.7299 -291.9750
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2 1 2P 1( 6.00) -16.7563 -8.3782 -227.9816
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3 0 3S 1( 2.00) -1.6657 -0.8328 -22.6629
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3 1 3P 1( 6.00) -0.6676 -0.3338 -9.0831
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eps = 9.5E-15 iter = 11
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Etot = -1049.034850 Ry, -524.517425 Ha, -14272.845369 eV
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Ekin = 1049.034852 Ry, 524.517426 Ha, 14272.845392 eV
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Encl = -2504.413379 Ry, -1252.206689 Ha, -34074.277780 eV
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Eh = 461.893436 Ry, 230.946718 Ha, 6284.379958 eV
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Exc = -55.549760 Ry, -27.774880 Ha, -755.792939 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> = 0.4181 <r2> = 0.2074 r(max) = 0.3403
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s(2S/3S) = 0.000000
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s(2P/2P) = 1.000000 <r> = 0.3784 <r2> = 0.1780 r(max) = 0.2821
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s(2P/3P) = 0.000000
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s(3S/3S) = 1.000000 <r> = 1.4178 <r2> = 2.3473 r(max) = 1.1731
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s(3P/3P) = 1.000000 <r> = 1.6817 <r2> = 3.4337 r(max) = 1.2964
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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: 1.61972 (in angstrom^3) ---> 10.93041 (in e^2a0^3)
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C6 coefficient in units [e2*a0**5] 66.809131
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-------------------- End of C6 calculation --------------------
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-------------------- Compute C6 from polarizability.----------
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Vpot-Vnew 2.975417289616452E-006
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1 1 0 1 2.00000-227.43173 0
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2 2 0 1 2.00000 -21.45977 0
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3 2 1 1 6.00000 -16.75634 0
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4 3 0 1 2.00000 -1.66569 0
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5 3 1 1 6.00000 -0.66760 0
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Frequency dependent polarizability is written into freq-pol.dat
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Static polarizability: 1.87920 (in angstrom^3) ---> 12.68147 (in e^2a0^3)
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C6 coefficient in units [e2*a0**5] 75.263833
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-------------------- End of C6 calculation --------------------
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