mirror of https://gitlab.com/QEF/q-e.git
48 lines
1.9 KiB
Plaintext
48 lines
1.9 KiB
Plaintext
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program ld1 starts. version 3.0
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today is 27Oct2005 at 11:19:34
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from scf : info # -1
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warning: convergence not achieved
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-------------------- All-electron run ------------------------------
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H
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atomic number is 1.00
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dft =PW91 lsd =1 sic =1 latt =0 beta=0.20 tr2=1.0E-14
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mesh = 849 r(mesh) = 99.48432 xmin = -6.00 dx = 0.01250
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n l nl e(Ryd) e(Ha) e(eV)
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1 0 1S 1( 1.00) -1.0000 -0.5000 -13.6058
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1 0 1S 2( 0.00) -12900.8727 -6450.4363 -175526.6932
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eps = 1.6E-01 iter =201
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Etot = -1.000051 Ry, -0.500026 Ha, -13.606495 eV
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Total magnetization: 1.00 Bohr mag.
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Ekin = 0.999973 Ry, 0.499986 Ha, 13.605430 eV
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Encl = -2.000024 Ry, -1.000012 Ha, -27.211925 eV
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Eh = 0.625004 Ry, 0.312502 Ha, 8.503681 eV
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Exc = -0.625004 Ry, -0.312502 Ha, -8.503681 eV
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Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
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Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
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SIC information:
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Esich= -0.625004 Ry, -0.312502 Ha, -8.503681 eV
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Esicxc= 0.626953 Ry, 0.313476 Ha, 8.530192 eV
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Esictot= 0.001949 Ry, 0.000974 Ha, 0.026511 eV
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tot-Exc= -0.626953 Ry, -0.313476 Ha, -8.530192 eV
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int-Exc= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
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int-Eh= 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> = 1.5000 <r2> = 3.0000 r(max) = 1.0000
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s(1S/1S) = 1.000000 <r> = 3.7338 <r2> = 14.7268 r(max) = 3.8095
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-------------------- End of All-electron run ----------------------
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