Program LD1 v.4.0 starts ... Today is 7May2008 at 13:29:13 Parallel version (MPI) Number of processors in use: 1 --------------------------- All-electron run ---------------------------- Ga dirac relativistic calculation atomic number is 31.00 dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1137 r(mesh) = 117.45001 xmin = -6.00 dx = 0.01250 1 Ry = 13.60569193 eV, c = 137.03599966 n l j nl e(Ry) e(Ha) e(eV) Spin orbit split results 1 0 0.5 1S 1( 2.00) -750.2589 -375.1295 -10207.7920 2 0 0.5 2S 1( 2.00) -92.5777 -46.2889 -1259.5839 2 1 0.5 2P 1( 2.00) -82.0483 -41.0242 -1116.3242 2 1 1.5 2P 1( 4.00) -80.0201 -40.0101 -1088.7294 3 0 0.5 3S 1( 2.00) -10.8326 -5.4163 -147.3845 3 1 0.5 3P 1( 2.00) -7.4290 -3.7145 -101.0773 3 1 1.5 3P 1( 4.00) -7.1615 -3.5807 -97.4372 3 2 1.5 3D 1( 4.00) -1.4461 -0.7231 -19.6753 3 2 2.5 3D 1( 6.00) -1.4121 -0.7060 -19.2121 4 0 0.5 4S 1( 2.00) -0.6742 -0.3371 -9.1733 4 1 0.5 4P 1( 0.33) -0.2073 -0.1037 -2.8205 4 1 1.5 4P 1( 0.67) -0.1983 -0.0992 -2.6986 Averaged results 1 0 1S 1( 2.00) -750.2589 -375.1295 -10207.7920 2 0 2S 1( 2.00) -92.5777 -46.2889 -1259.5839 2 1 2P 1( 6.00) -80.6962 -40.3481 -1097.9277 3 0 3S 1( 2.00) -10.8326 -5.4163 -147.3845 3 1 3P 1( 6.00) -7.2507 -3.6253 -98.6505 3 2 3D 1(10.00) -1.4257 -0.7128 -19.3974 4 0 4S 1( 2.00) -0.6742 -0.3371 -9.1733 4 1 4P 1( 1.00) -0.2013 -0.1007 -2.7393 eps = 2.5E-15 iter = 27 Etot = -3882.398252 Ry, -1941.199126 Ha, -52822.714572 eV Ekin = 3957.995536 Ry, 1978.997768 Ha, 53851.267920 eV Encl = -9373.786625 Ry, -4686.893313 Ha, -127536.853045 eV Eh = 1678.728459 Ry, 839.364230 Ha, 22840.262248 eV Exc = -145.335622 Ry, -72.667811 Ha, -1977.391695 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0487 = 0.0032 r(max) = 0.0319 s(1S/2S) = 0.000000 s(1S/3S) = 0.000000 s(1S/4S) = 0.000000 s(2S/2S) = 1.000000 = 0.2180 = 0.0561 r(max) = 0.1833 s(2S/3S) = 0.000000 s(2S/4S) = 0.000000 s(2P/2P) = 1.000000 = 0.1885 = 0.0436 r(max) = 0.1446 s(2P/3P) = 0.000000 s(2P/4P) = 0.000000 s(2P/2P) = 1.000000 = 0.1920 = 0.0452 r(max) = 0.1482 s(2P/3P) = 0.000000 s(2P/4P) = 0.000000 s(3S/3S) = 1.000000 = 0.6530 = 0.4928 r(max) = 0.5647 s(3S/4S) = 0.000000 s(3P/3P) = 1.000000 = 0.6726 = 0.5343 r(max) = 0.5647 s(3P/4P) = 0.000000 s(3P/3P) = 1.000000 = 0.6835 = 0.5518 r(max) = 0.5718 s(3P/4P) = 0.000000 s(3D/3D) = 1.000000 = 0.8074 = 0.8561 r(max) = 0.5305 s(3D/3D) = 1.000000 = 0.8139 = 0.8707 r(max) = 0.5305 s(4S/4S) = 1.000000 = 2.3306 = 6.3265 r(max) = 1.8748 s(4P/4P) = 1.000000 = 3.3286 = 13.3730 r(max) = 2.4993 s(4P/4P) = 1.000000 = 3.3961 = 13.9205 r(max) = 2.5307 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 2.51502 Computing logarithmic derivative in 2.51502 Computing the partial wave expansion no projector for channel: 0 no projector for channel: 1 no projector for channel: 1 ---------------------- Testing the pseudopotential ---------------------- Ga dirac relativistic calculation atomic number is 31.00 valence charge is 3.00 dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1137 r(mesh) = 117.45001 xmin = -6.00 dx = 0.01250 n l j nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 1 0 0.5 4S 1( 2.00) -0.67423 -0.67422 -0.00001 2 1 0.5 4P 1( 0.33) -0.20731 -0.20729 -0.00001 2 1 1.5 4P 1( 0.67) -0.19835 -0.19834 -0.00001 eps = 8.1E-15 iter = 6 Etot = -3882.398252 Ry, -1941.199126 Ha, -52822.714572 eV Etotps = -4.251064 Ry, -2.125532 Ha, -57.838667 eV Ekin = 1.429341 Ry, 0.714670 Ha, 19.447167 eV Encl = -8.103132 Ry, -4.051566 Ha, -110.248718 eV Ehrt = 3.076981 Ry, 1.538491 Ha, 41.864461 eV Ecxc = -1.244273 Ry, -0.622137 Ha, -16.929198 eV Epseu= 0.590019 Ry, 0.295010 Ha, 8.027622 eV ---------------------- End of pseudopotential test ----------------------