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 8:35:29
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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 NOC 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) -1019.7781 -509.8890 -13874.7867
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2 0 2S 1( 2.00) -132.4274 -66.2137 -1801.7659
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2 1 2P 1( 6.00) -119.8866 -59.9433 -1631.1397
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3 0 3S 1( 2.00) -18.5051 -9.2525 -251.7744
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3 1 3P 1( 6.00) -14.0484 -7.0242 -191.1382
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4 0 4S 1( 2.00) -1.5431 -0.7716 -20.9956
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4 1 4P 1( 6.00) -0.5997 -0.2999 -8.1600
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3 2 3D 1(10.00) -6.0251 -3.0126 -81.9763
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eps = 4.4E-15 iter = 15
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Etot = -5493.732203 Ry, -2746.866102 Ha, -74746.029845 eV
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Ekin = 5493.732204 Ry, 2746.866102 Ha, 74746.029846 eV
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Encl = -13151.257473 Ry, -6575.628737 Ha, -178931.962313 eV
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Eh = 2340.751143 Ry, 1170.375572 Ha, 31847.539768 eV
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Exc = -176.958077 Ry, -88.479039 Ha, -2407.637146 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> = 0.0321 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> = 0.5429 <r2> = 0.3387 r(max) = 0.4802
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s(3S/4S) = 0.000000
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s(3P/3P) = 1.000000 <r> = 0.5464 <r2> = 0.3493 r(max) = 0.4684
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s(3P/4P) = 0.000000
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s(4S/4S) = 1.000000 <r> = 1.6033 <r2> = 2.9541 r(max) = 1.3552
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s(4P/4P) = 1.000000 <r> = 1.9700 <r2> = 4.5922 r(max) = 1.5550
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s(3D/3D) = 1.000000 <r> = 0.5548 <r2> = 0.3792 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: 2.42237 (in angstrom^3) ---> 16.34695 (in e^2a0^3)
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C6 coefficient in units [e2*a0**5] 133.059174
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-------------------- End of C6 calculation --------------------
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-------------------- Compute C6 from polarizability.----------
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Vpot-Vnew 5.220473056290540E-008
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1 1 0 1 2.00000********** 0
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2 2 0 1 2.00000-132.42736 0
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3 2 1 1 6.00000-119.88657 0
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4 3 0 1 2.00000 -18.50508 0
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5 3 1 1 6.00000 -14.04840 0
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6 4 0 1 2.00000 -1.54315 0
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7 4 1 1 6.00000 -0.59975 0
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8 3 2 1 10.00000 -6.02515 0
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Frequency dependent polarizability is written into freq-pol.dat
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Static polarizability: 2.82773 (in angstrom^3) ---> 19.08246 (in e^2a0^3)
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C6 coefficient in units [e2*a0**5] 149.811630
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-------------------- End of C6 calculation --------------------
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