mirror of https://gitlab.com/QEF/q-e.git
44 lines
1.6 KiB
Plaintext
44 lines
1.6 KiB
Plaintext
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Program LD1 v.4.0 starts ...
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Today is 7May2008 at 10:47:12
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Parallel version (MPI)
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Number of processors in use: 1
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--------------------------- All-electron run ----------------------------
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Ne
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atomic number is 10.00
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dft =OEP lsd =0 sic =0 latt =0 beta=0.30 tr2=1.0E-14
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mesh = 401 r(mesh) = 40.34288 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) -61.6397 -30.8199 -838.6511
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2 0 2S 1( 2.00) -3.4362 -1.7181 -46.7524
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2 1 2P 1( 6.00) -1.7014 -0.8507 -23.1488
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OEP WARNING: printed eigenvalues were shifted by
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shift : -0.0779 -0.0389 -1.0598
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eps = 7.1E-15 iter = 21
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Etot = -257.090829 Ry, -128.545414 Ha, -3497.898617 eV
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Ekin = 257.091039 Ry, 128.545520 Ha, 3497.901478 eV
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Encl = -622.266060 Ry, -311.133030 Ha, -8466.360306 eV
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Eh = 132.294230 Ry, 66.147115 Ha, 1799.954541 eV
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Exc = -24.210039 Ry, -12.105019 Ha, -329.394331 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.1579 <r2> = 0.0336 r(max) = 0.1025
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s(1S/2S) = 0.000000
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s(2S/2S) = 1.000000 <r> = 0.8941 <r2> = 0.9712 r(max) = 0.6855
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s(2P/2P) = 1.000000 <r> = 0.9645 <r2> = 1.2269 r(max) = 0.6360
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------------------------ End of All-electron run ------------------------
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