mirror of https://gitlab.com/QEF/q-e.git
93 lines
3.5 KiB
Plaintext
93 lines
3.5 KiB
Plaintext
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Program LD1 v.3.2cvs starts ...
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Today is 29Jul2007 at 8:39:18
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Message from routine scf:
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errors in KS equations
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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 PZ 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) -1019.9681 -509.9840 -13877.3721
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2 0 2S 1( 2.00) -132.5729 -66.2864 -1803.7458
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2 1 2P 1( 6.00) -120.0358 -60.0179 -1633.1697
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3 0 3S 1( 2.00) -18.6305 -9.3153 -253.4812
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3 1 3P 1( 6.00) -14.1734 -7.0867 -192.8389
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4 0 4S 1( 2.00) -1.6410 -0.8205 -22.3265
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4 1 4P 1( 6.00) -0.6928 -0.3464 -9.4256
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3 2 3D 1(10.00) -6.1483 -3.0742 -83.6521
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eps = 3.1E-17 iter = 13
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Etot = -5500.262917 Ry, -2750.131458 Ha, -74834.884718 eV
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Ekin = 5495.637045 Ry, 2747.818522 Ha, 74771.946531 eV
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Encl = -13155.698791 Ry, -6577.849396 Ha, -178992.389520 eV
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Eh = 2343.402725 Ry, 1171.701362 Ha, 31883.616370 eV
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Exc = -183.603895 Ry, -91.801948 Ha, -2498.058099 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> = 0.3385 r(max) = 0.4802
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s(3S/4S) = 0.000000
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s(3P/3P) = 1.000000 <r> = 0.5462 <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> = 1.5994 <r2> = 2.9370 r(max) = 1.3552
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s(4P/4P) = 1.000000 <r> = 1.9506 <r2> = 4.4837 r(max) = 1.5550
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s(3D/3D) = 1.000000 <r> = 0.5543 <r2> = 0.3784 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: 2.27268 (in angstrom^3) ---> 15.33680 (in e^2a0^3)
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C6 coefficient in units [e2*a0**5] 123.648432
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-------------------- End of C6 calculation --------------------
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-------------------- Compute C6 from polarizability.----------
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Vpot-Vnew 1.421247800959997E-007
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1 1 0 1 2.00000********** 0
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2 2 0 1 2.00000-132.57288 0
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3 2 1 1 6.00000-120.03576 0
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4 3 0 1 2.00000 -18.63052 0
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5 3 1 1 6.00000 -14.17340 0
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6 4 0 1 2.00000 -1.64097 0
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7 4 1 1 6.00000 -0.69277 0
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8 3 2 1 10.00000 -6.14832 0
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Frequency dependent polarizability is written into freq-pol.dat
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Static polarizability: 2.65447 (in angstrom^3) ---> 17.91323 (in e^2a0^3)
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C6 coefficient in units [e2*a0**5] 138.731792
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-------------------- End of C6 calculation --------------------
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