mirror of https://gitlab.com/QEF/q-e.git
115 lines
5.2 KiB
Plaintext
115 lines
5.2 KiB
Plaintext
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Program LD1 v.4.0 starts ...
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Today is 7May2008 at 13:29:13
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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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Ga
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dirac relativistic calculation
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atomic number is 31.00
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dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1137 r(mesh) = 117.45001 xmin = -6.00 dx = 0.01250
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1 Ry = 13.60569193 eV, c = 137.03599966
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n l j nl e(Ry) e(Ha) e(eV)
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Spin orbit split results
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1 0 0.5 1S 1( 2.00) -750.2589 -375.1295 -10207.7920
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2 0 0.5 2S 1( 2.00) -92.5777 -46.2889 -1259.5839
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2 1 0.5 2P 1( 2.00) -82.0483 -41.0242 -1116.3242
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2 1 1.5 2P 1( 4.00) -80.0201 -40.0101 -1088.7294
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3 0 0.5 3S 1( 2.00) -10.8326 -5.4163 -147.3845
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3 1 0.5 3P 1( 2.00) -7.4290 -3.7145 -101.0773
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3 1 1.5 3P 1( 4.00) -7.1615 -3.5807 -97.4372
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3 2 1.5 3D 1( 4.00) -1.4461 -0.7231 -19.6753
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3 2 2.5 3D 1( 6.00) -1.4121 -0.7060 -19.2121
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4 0 0.5 4S 1( 2.00) -0.6742 -0.3371 -9.1733
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4 1 0.5 4P 1( 0.33) -0.2073 -0.1037 -2.8205
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4 1 1.5 4P 1( 0.67) -0.1983 -0.0992 -2.6986
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Averaged results
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1 0 1S 1( 2.00) -750.2589 -375.1295 -10207.7920
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2 0 2S 1( 2.00) -92.5777 -46.2889 -1259.5839
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2 1 2P 1( 6.00) -80.6962 -40.3481 -1097.9277
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3 0 3S 1( 2.00) -10.8326 -5.4163 -147.3845
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3 1 3P 1( 6.00) -7.2507 -3.6253 -98.6505
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3 2 3D 1(10.00) -1.4257 -0.7128 -19.3974
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4 0 4S 1( 2.00) -0.6742 -0.3371 -9.1733
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4 1 4P 1( 1.00) -0.2013 -0.1007 -2.7393
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eps = 2.5E-15 iter = 27
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Etot = -3882.398252 Ry, -1941.199126 Ha, -52822.714572 eV
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Ekin = 3957.995536 Ry, 1978.997768 Ha, 53851.267920 eV
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Encl = -9373.786625 Ry, -4686.893313 Ha, -127536.853045 eV
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Eh = 1678.728459 Ry, 839.364230 Ha, 22840.262248 eV
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Exc = -145.335622 Ry, -72.667811 Ha, -1977.391695 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.0487 <r2> = 0.0032 r(max) = 0.0319
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s(1S/2S) = 0.000000
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s(1S/3S) = 0.000000
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s(1S/4S) = 0.000000
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s(2S/2S) = 1.000000 <r> = 0.2180 <r2> = 0.0561 r(max) = 0.1833
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s(2S/3S) = 0.000000
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s(2S/4S) = 0.000000
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s(2P/2P) = 1.000000 <r> = 0.1885 <r2> = 0.0436 r(max) = 0.1446
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s(2P/3P) = 0.000000
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s(2P/4P) = 0.000000
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s(2P/2P) = 1.000000 <r> = 0.1920 <r2> = 0.0452 r(max) = 0.1482
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s(2P/3P) = 0.000000
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s(2P/4P) = 0.000000
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s(3S/3S) = 1.000000 <r> = 0.6530 <r2> = 0.4928 r(max) = 0.5647
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s(3S/4S) = 0.000000
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s(3P/3P) = 1.000000 <r> = 0.6726 <r2> = 0.5343 r(max) = 0.5647
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s(3P/4P) = 0.000000
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s(3P/3P) = 1.000000 <r> = 0.6835 <r2> = 0.5518 r(max) = 0.5718
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s(3P/4P) = 0.000000
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s(3D/3D) = 1.000000 <r> = 0.8074 <r2> = 0.8561 r(max) = 0.5305
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s(3D/3D) = 1.000000 <r> = 0.8139 <r2> = 0.8707 r(max) = 0.5305
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s(4S/4S) = 1.000000 <r> = 2.3306 <r2> = 6.3265 r(max) = 1.8748
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s(4P/4P) = 1.000000 <r> = 3.3286 <r2> = 13.3730 r(max) = 2.4993
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s(4P/4P) = 1.000000 <r> = 3.3961 <r2> = 13.9205 r(max) = 2.5307
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 2.51502
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Computing logarithmic derivative in 2.51502
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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: 1
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---------------------- Testing the pseudopotential ----------------------
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Ga
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dirac relativistic calculation
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atomic number is 31.00 valence charge is 3.00
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dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1137 r(mesh) = 117.45001 xmin = -6.00 dx = 0.01250
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n l j nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
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1 0 0.5 4S 1( 2.00) -0.67423 -0.67422 -0.00001
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2 1 0.5 4P 1( 0.33) -0.20731 -0.20729 -0.00001
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2 1 1.5 4P 1( 0.67) -0.19835 -0.19834 -0.00001
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eps = 8.1E-15 iter = 6
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Etot = -3882.398252 Ry, -1941.199126 Ha, -52822.714572 eV
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Etotps = -4.251064 Ry, -2.125532 Ha, -57.838667 eV
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Ekin = 1.429341 Ry, 0.714670 Ha, 19.447167 eV
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Encl = -8.103132 Ry, -4.051566 Ha, -110.248718 eV
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Ehrt = 3.076981 Ry, 1.538491 Ha, 41.864461 eV
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Ecxc = -1.244273 Ry, -0.622137 Ha, -16.929198 eV
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Epseu= 0.590019 Ry, 0.295010 Ha, 8.027622 eV
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---------------------- End of pseudopotential test ----------------------
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