mirror of https://gitlab.com/QEF/q-e.git
91 lines
3.5 KiB
Plaintext
91 lines
3.5 KiB
Plaintext
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Program LD1 v.3.2cvs starts ...
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Today is 29Jul2007 at 8:43: 2
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--------------------------- All-electron run ----------------------------
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Kr
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atomic number is 36.00
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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 =1217 r(mesh) = 101.13751 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) -1019.9989 -509.9994 -13877.7911
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2 0 2S 1( 2.00) -132.6006 -66.3003 -1804.1233
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2 1 2P 1( 6.00) -120.0637 -60.0319 -1633.5504
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3 0 3S 1( 2.00) -18.6571 -9.3285 -253.8426
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3 1 3P 1( 6.00) -14.1999 -7.0999 -193.1993
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4 0 4S 1( 2.00) -1.6629 -0.8314 -22.6249
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4 1 4P 1( 6.00) -0.7131 -0.3565 -9.7020
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3 2 3D 1(10.00) -6.1745 -3.0873 -84.0090
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eps = 3.1E-15 iter = 14
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Etot = -5501.746258 Ry, -2750.873129 Ha, -74855.066611 eV
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Ekin = 5495.982037 Ry, 2747.991018 Ha, 74776.640382 eV
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Encl = -13156.698200 Ry, -6578.349100 Ha, -179005.987166 eV
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Eh = 2344.085180 Ry, 1172.042590 Ha, 31892.901638 eV
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Exc = -185.115275 Ry, -92.557637 Ha, -2518.621465 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> = 0.0425 <r2> = 0.0024 r(max) = 0.0281
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s(1S/2S) = 0.000000
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s(1S/3S) = 0.000000
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s(1S/4S) = 0.000000
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s(2S/2S) = 1.000000 <r> = 0.1881 <r2> = 0.0416 r(max) = 0.1579
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s(2S/3S) = 0.000000
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s(2S/4S) = 0.000000
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s(2P/2P) = 1.000000 <r> = 0.1620 <r2> = 0.0320 r(max) = 0.1245
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s(2P/3P) = 0.000000
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s(2P/4P) = 0.000000
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s(3S/3S) = 1.000000 <r> = 0.5427 <r2> = 0.3384 r(max) = 0.4802
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s(3S/4S) = 0.000000
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s(3P/3P) = 1.000000 <r> = 0.5461 <r2> = 0.3490 r(max) = 0.4684
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s(3P/4P) = 0.000000
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s(4S/4S) = 1.000000 <r> = 1.5980 <r2> = 2.9313 r(max) = 1.3552
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s(4P/4P) = 1.000000 <r> = 1.9447 <r2> = 4.4514 r(max) = 1.5550
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s(3D/3D) = 1.000000 <r> = 0.5542 <r2> = 0.3783 r(max) = 0.4082
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 2.39349
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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: 2.23073 (in angstrom^3) ---> 15.05372 (in e^2a0^3)
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C6 coefficient in units [e2*a0**5] 120.976395
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-------------------- End of C6 calculation --------------------
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-------------------- Compute C6 from polarizability.----------
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Vpot-Vnew 3.953251257786536E-007
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1 1 0 1 2.00000********** 0
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2 2 0 1 2.00000-132.60063 0
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3 2 1 1 6.00000-120.06375 0
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4 3 0 1 2.00000 -18.65709 0
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5 3 1 1 6.00000 -14.19988 0
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6 4 0 1 2.00000 -1.66290 0
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7 4 1 1 6.00000 -0.71309 0
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8 3 2 1 10.00000 -6.17454 0
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Frequency dependent polarizability is written into freq-pol.dat
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Static polarizability: 2.60564 (in angstrom^3) ---> 17.58374 (in e^2a0^3)
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C6 coefficient in units [e2*a0**5] 135.576792
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-------------------- End of C6 calculation --------------------
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