mirror of https://gitlab.com/QEF/q-e.git
82 lines
3.3 KiB
Plaintext
82 lines
3.3 KiB
Plaintext
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Program LD1 v.4.0 starts ...
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Today is 7May2008 at 13:29:10
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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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S
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scalar relativistic calculation
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atomic number is 16.00
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dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh = 475 r(mesh) = 58.99256 xmin = -5.00 dx = 0.02500
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1 Ry = 13.60569193 eV, c = 137.03599966
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n l nl e(Ry) e(Ha) e(eV)
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1 0 1S 1( 2.00) -176.1669 -88.0834 -2396.8722
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2 0 2S 1( 2.00) -15.4913 -7.7457 -210.7701
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2 1 2P 1( 6.00) -11.5040 -5.7520 -156.5201
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3 0 3S 1( 2.00) -1.2702 -0.6351 -17.2818
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3 1 3P 1( 4.00) -0.5228 -0.2614 -7.1124
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eps = 6.5E-15 iter = 22
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Etot = -795.601878 Ry, -397.800939 Ha, -10824.714055 eV
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Ekin = 797.903976 Ry, 398.951988 Ha, 10856.035693 eV
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Encl = -1899.302245 Ry, -949.651122 Ha, -25841.321222 eV
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Eh = 354.213519 Ry, 177.106760 Ha, 4819.320018 eV
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Exc = -48.417129 Ry, -24.208565 Ha, -658.748544 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.0972 <r2> = 0.0127 r(max) = 0.0641
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s(1S/2S) = -0.001060
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s(1S/3S) = -0.000329
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s(2S/2S) = 1.000000 <r> = 0.4811 <r2> = 0.2755 r(max) = 0.3877
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s(2S/3S) = -0.000170
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s(2P/2P) = 1.000000 <r> = 0.4434 <r2> = 0.2461 r(max) = 0.3254
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s(2P/3P) = -0.000119
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s(3S/3S) = 1.000000 <r> = 1.6940 <r2> = 3.3478 r(max) = 1.4225
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s(3P/3P) = 1.000000 <r> = 2.0724 <r2> = 5.1847 r(max) = 1.6119
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 2.49675
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Computing logarithmic derivative in 2.49675
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Computing the partial wave expansion
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no projector for channel: 0
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no projector for channel: 1
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no projector for channel: 2
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---------------------- Testing the pseudopotential ----------------------
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S
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scalar relativistic calculation
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atomic number is 16.00 valence charge is 6.00
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dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh = 475 r(mesh) = 58.99256 xmin = -5.00 dx = 0.02500
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n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
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1 0 3S 1( 2.00) -1.27019 -1.26940 -0.00079
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2 1 3P 1( 4.00) -0.52275 -0.52284 0.00009
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eps = 6.7E-15 iter = 9
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Etot = -795.601878 Ry, -397.800939 Ha, -10824.714055 eV
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Etotps = -20.149512 Ry, -10.074756 Ha, -274.148050 eV
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Ekin = 7.290721 Ry, 3.645360 Ha, 99.195300 eV
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Encl = -44.934122 Ry, -22.467061 Ha, -611.359826 eV
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Ehrt = 16.763849 Ry, 8.381925 Ha, 228.083771 eV
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Ecxc = -4.073111 Ry, -2.036556 Ha, -55.417494 eV
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Epseu= 4.803151 Ry, 2.401576 Ha, 65.350198 eV
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---------------------- End of pseudopotential test ----------------------
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