mirror of https://gitlab.com/QEF/q-e.git
90 lines
3.9 KiB
Plaintext
90 lines
3.9 KiB
Plaintext
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Program LD1 v.4.2 starts on 24Jun2010 at 17:19:45
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
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--------------------------- All-electron run ----------------------------
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Si
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atomic number is 14.00
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dft = SLA PZ NOGX NOGC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh = 431 r(mesh) = 61.00420 xmin = -4.00 dx = 0.02500
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1 Ry = 13.60569193 eV
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n l nl e(Ry) e(Ha) e(eV)
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1 0 1S 1( 2.00) -130.3691 -65.1846 -1773.7621
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2 0 2S 1( 2.00) -10.1489 -5.0745 -138.0832
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2 1 2P 1( 6.00) -7.0288 -3.5144 -95.6312
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3 0 3S 1( 2.00) -0.7966 -0.3983 -10.8387
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3 1 3P 1( 2.00) -0.3071 -0.1535 -4.1777
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eps = 5.5E-15 iter = 23
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Etot = -576.383955 Ry, -288.191977 Ha, -7842.102524 eV
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Ekin = 574.976434 Ry, 287.488217 Ha, 7822.952223 eV
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Encl = -1375.796942 Ry, -687.898471 Ha, -18718.669353 eV
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Eh = 263.529976 Ry, 131.764988 Ha, 3585.507662 eV
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Exc = -39.093422 Ry, -19.546711 Ha, -531.893056 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.1120 <r2> = 0.0169 r(max) = 0.0732
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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> = 0.5725 <r2> = 0.3920 r(max) = 0.4543
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s(2S/3S) = 0.000000
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s(2P/2P) = 1.000000 <r> = 0.5392 <r2> = 0.3673 r(max) = 0.3910
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s(2P/3P) = 0.000000
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s(3S/3S) = 1.000000 <r> = 2.1633 <r2> = 5.4669 r(max) = 1.7967
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s(3P/3P) = 1.000000 <r> = 2.7921 <r2> = 9.3968 r(max) = 2.1403
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------------------------ End of All-electron run ------------------------
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--------------------------- All-electron run ----------------------------
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Si
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atomic number is 14.00
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dft = SLA PZ NOGX NOGC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh = 431 r(mesh) = 61.00420 xmin = -4.00 dx = 0.02500
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1 Ry = 13.60569193 eV
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n l nl e(Ry) e(Ha) e(eV)
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1 0 1S 1( 2.00) -130.5278 -65.2639 -1775.9212
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2 0 2S 1( 2.00) -10.3055 -5.1528 -140.2135
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2 1 2P 1( 6.00) -7.1855 -3.5928 -97.7643
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3 0 3S 1( 2.00) -0.9362 -0.4681 -12.7371
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3 1 3P 1( 1.75) -0.4352 -0.2176 -5.9217
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eps = 7.6E-15 iter = 26
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Etot = -576.291347 Ry, -288.145673 Ha, -7840.842528 eV
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Ekin = 574.893460 Ry, 287.446730 Ha, 7821.823312 eV
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Encl = -1373.604536 Ry, -686.802268 Ha, -18688.840144 eV
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Eh = 261.407554 Ry, 130.703777 Ha, 3556.630647 eV
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Exc = -38.987825 Ry, -19.493913 Ha, -530.456343 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.1120 <r2> = 0.0169 r(max) = 0.0732
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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> = 0.5725 <r2> = 0.3919 r(max) = 0.4543
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s(2S/3S) = 0.000000
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s(2P/2P) = 1.000000 <r> = 0.5391 <r2> = 0.3672 r(max) = 0.3910
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s(2P/3P) = 0.000000
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s(3S/3S) = 1.000000 <r> = 2.1380 <r2> = 5.3231 r(max) = 1.7523
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s(3P/3P) = 1.000000 <r> = 2.6887 <r2> = 8.6293 r(max) = 2.0874
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------------------------ End of All-electron run ------------------------
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