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Program LD1 v.4.0 starts ...
Today is 7May2008 at 13:29:14
Parallel version (MPI)
Number of processors in use: 1
Message from routine read_pseudo_upf:
obsolete ADDINFO section ignored
--------------------------- All-electron run ----------------------------
O
atomic number is 8.00
dft = SLA PW PBE PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -37.7973 -18.8987 -514.2587
2 0 2S 1( 2.00) -1.7577 -0.8788 -23.9147
2 1 2P 1( 4.00) -0.6643 -0.3321 -9.0378
eps = 2.6E-15 iter = 15
Etot = -149.890997 Ry, -74.945499 Ha, -2039.370729 eV
Ekin = 149.468654 Ry, 74.734327 Ha, 2033.624453 eV
Encl = -355.645040 Ry, -177.822520 Ha, -4838.796856 eV
Eh = 72.821009 Ry, 36.410504 Ha, 990.780211 eV
Exc = -16.535619 Ry, -8.267809 Ha, -224.978537 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.1997 <r2> = 0.0539 r(max) = 0.1298
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1407 <r2> = 1.5839 r(max) = 0.8677
s(2P/2P) = 1.000000 <r> = 1.2656 <r2> = 2.1371 r(max) = 0.8151
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 1.49455
Computing logarithmic derivative in 1.49455
Computing the partial wave expansion
no projector for channel: 2
---------------------- Testing the pseudopotential ----------------------
O
atomic number is 8.00 valence charge is 6.00
dft = SLA PW PBE PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 2S 1( 2.00) -1.75770 -1.75768 -0.00002
2 1 2P 1( 4.00) -0.66426 -0.66425 -0.00002
eps = 1.3E-15 iter = 4
Etot = -149.890997 Ry, -74.945499 Ha, -2039.370729 eV
Etotps = -31.376505 Ry, -15.688253 Ha, -426.899062 eV
Ekin = 11.635006 Ry, 5.817503 Ha, 158.302311 eV
Encl = -71.744889 Ry, -35.872444 Ha, -976.138857 eV
Ehrt = 27.107853 Ry, 13.553927 Ha, 368.821097 eV
Ecxc = -6.463041 Ry, -3.231521 Ha, -87.934148 eV
Epseu= 8.088566 Ry, 4.044283 Ha, 110.050535 eV
---------------------- End of pseudopotential test ----------------------
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