mirror of https://gitlab.com/QEF/q-e.git
133 lines
5.2 KiB
Plaintext
133 lines
5.2 KiB
Plaintext
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Program LD1 v.4.0 starts ...
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Today is 7May2008 at 10:51:26
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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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Si
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atomic number is 14.00
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dft =PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
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mesh =1141 r(mesh) = 100.57892 xmin = -7.00 dx = 0.01250
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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) -131.2457 -65.6229 -1785.6891
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2 0 2S 1( 2.00) -10.5306 -5.2653 -143.2764
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2 1 2P 1( 6.00) -7.3521 -3.6760 -100.0298
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3 0 3S 1( 2.00) -1.0791 -0.5395 -14.6813
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3 1 3P 1( 1.50) -0.5650 -0.2825 -7.6873
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eps = 3.9E-15 iter = 14
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Etot = -578.191762 Ry, -289.095881 Ha, -7866.698987 eV
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Ekin = 577.344425 Ry, 288.672212 Ha, 7855.170378 eV
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Encl = -1373.995425 Ry, -686.997713 Ha, -18694.158469 eV
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Eh = 259.432642 Ry, 129.716321 Ha, 3529.760602 eV
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Exc = -40.973403 Ry, -20.486701 Ha, -557.471498 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.1116 <r2> = 0.0168 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> = 0.5698 <r2> = 0.3880 r(max) = 0.4543
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s(2S/3S) = 0.000000
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s(2P/2P) = 1.000000 <r> = 0.5380 <r2> = 0.3652 r(max) = 0.3861
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s(2P/3P) = 0.000000
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s(3S/3S) = 1.000000 <r> = 2.1161 <r2> = 5.1891 r(max) = 1.7744
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s(3P/3P) = 1.000000 <r> = 2.6046 <r2> = 8.0353 r(max) = 2.0874
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------------------------ End of All-electron run ------------------------
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--------------------- Generating NC pseudopotential ---------------------
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Generating local pot.: lloc=1, matching radius rcloc = 2.4000
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Wfc 3S rcut= 2.425 Using Troullier-Martins method
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The bmat matrix
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0.20759
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------------------- End of pseudopotential generation -------------------
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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 =PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
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mesh =1141 r(mesh) = 100.57892 xmin = -7.00 dx = 0.01250
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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) -131.2457 -65.6229 -1785.6891
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2 0 2S 1( 2.00) -10.5306 -5.2653 -143.2764
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2 1 2P 1( 6.00) -7.3521 -3.6760 -100.0298
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3 0 3S 1( 2.00) -1.0791 -0.5395 -14.6813
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3 1 3P 1( 1.50) -0.5650 -0.2825 -7.6873
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eps = 3.9E-15 iter = 14
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Etot = -578.191762 Ry, -289.095881 Ha, -7866.698987 eV
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Ekin = 577.344425 Ry, 288.672212 Ha, 7855.170378 eV
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Encl = -1373.995425 Ry, -686.997713 Ha, -18694.158469 eV
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Eh = 259.432642 Ry, 129.716321 Ha, 3529.760602 eV
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Exc = -40.973403 Ry, -20.486701 Ha, -557.471498 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.1116 <r2> = 0.0168 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> = 0.5698 <r2> = 0.3880 r(max) = 0.4543
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s(2S/3S) = 0.000000
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s(2P/2P) = 1.000000 <r> = 0.5380 <r2> = 0.3652 r(max) = 0.3861
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s(2P/3P) = 0.000000
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s(3S/3S) = 1.000000 <r> = 2.1161 <r2> = 5.1891 r(max) = 1.7744
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s(3P/3P) = 1.000000 <r> = 2.6046 <r2> = 8.0353 r(max) = 2.0874
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 1.49887
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Computing logarithmic derivative in 1.49887
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Computing the partial wave expansion
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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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Si
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atomic number is 14.00 valence charge is 4.00
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dft =PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
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mesh =1141 r(mesh) = 100.57892 xmin = -7.00 dx = 0.01250
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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) -1.07906 -1.07906 0.00000
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2 1 3P 1( 1.50) -0.56500 -0.56500 0.00000
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eps = 2.2E-16 iter = 6
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Etot = -578.191762 Ry, -289.095881 Ha, -7866.698987 eV
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Etotps = -7.270503 Ry, -3.635251 Ha, -98.920220 eV
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Ekin = 2.255438 Ry, 1.127719 Ha, 30.686794 eV
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Encl = -12.964927 Ry, -6.482464 Ha, -176.396806 eV
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Ehrt = 4.774157 Ry, 2.387078 Ha, 64.955705 eV
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Ecxc = -1.750360 Ry, -0.875180 Ha, -23.814854 eV
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Epseu= 0.415190 Ry, 0.207595 Ha, 5.648941 eV
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---------------------- End of pseudopotential test ----------------------
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