mirror of https://gitlab.com/QEF/q-e.git
214 lines
9.6 KiB
Plaintext
214 lines
9.6 KiB
Plaintext
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Program LD1 v.4.0 starts ...
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Today is 7May2008 at 10:51:24
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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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As
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dirac relativistic calculation
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atomic number is 33.00
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dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1209 r(mesh) = 99.83237 xmin = -7.00 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) -859.5633 -429.7817 -11694.9540
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2 0 0.5 2S 1( 2.00) -109.0406 -54.5203 -1483.5730
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2 1 0.5 2P 1( 2.00) -97.5216 -48.7608 -1326.8483
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2 1 1.5 2P 1( 4.00) -94.8397 -47.4199 -1290.3604
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3 0 0.5 3S 1( 2.00) -13.9130 -6.9565 -189.2956
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3 1 0.5 3P 1( 2.00) -10.0424 -5.0212 -136.6333
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3 1 1.5 3P 1( 4.00) -9.6722 -4.8361 -131.5975
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3 2 1.5 3D 1( 4.00) -3.0270 -1.5135 -41.1845
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3 2 2.5 3D 1( 6.00) -2.9733 -1.4867 -40.4542
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4 0 0.5 4S 1( 2.00) -1.0743 -0.5372 -14.6172
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4 1 0.5 4P 1( 2.00) -0.4025 -0.2012 -5.4758
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4 1 1.5 4P 1( 1.00) -0.3818 -0.1909 -5.1952
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Averaged results
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1 0 1S 1( 2.00) -859.5633 -429.7817 -11694.9540
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2 0 2S 1( 2.00) -109.0406 -54.5203 -1483.5730
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2 1 2P 1( 6.00) -95.7337 -47.8668 -1302.5230
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3 0 3S 1( 2.00) -13.9130 -6.9565 -189.2956
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3 1 3P 1( 6.00) -9.7956 -4.8978 -133.2761
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3 2 3D 1(10.00) -2.9948 -1.4974 -40.7463
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4 0 4S 1( 2.00) -1.0743 -0.5372 -14.6172
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4 1 4P 1( 3.00) -0.3887 -0.1944 -5.2887
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eps = 8.3E-15 iter = 27
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Etot = -4515.764861 Ry, -2257.882431 Ha, -61440.105535 eV
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Ekin = 4616.009982 Ry, 2308.004991 Ha, 62804.009767 eV
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Encl = -10907.202938 Ry, -5453.601469 Ha, -148400.042992 eV
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Eh = 1936.610868 Ry, 968.305434 Ha, 26348.930855 eV
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Exc = -161.182774 Ry, -80.591387 Ha, -2193.003165 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.0456 <r2> = 0.0028 r(max) = 0.0299
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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> = 0.2028 <r2> = 0.0486 r(max) = 0.1701
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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> = 0.1748 <r2> = 0.0375 r(max) = 0.1341
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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> = 0.1785 <r2> = 0.0390 r(max) = 0.1375
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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> = 0.5994 <r2> = 0.4144 r(max) = 0.5239
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s(3S/4S) = 0.000000
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s(3P/3P) = 1.000000 <r> = 0.6107 <r2> = 0.4389 r(max) = 0.5174
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s(3P/4P) = 0.000000
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s(3P/3P) = 1.000000 <r> = 0.6215 <r2> = 0.4544 r(max) = 0.5239
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s(3P/4P) = 0.000000
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s(3D/3D) = 1.000000 <r> = 0.6762 <r2> = 0.5790 r(max) = 0.4740
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s(3D/3D) = 1.000000 <r> = 0.6810 <r2> = 0.5874 r(max) = 0.4740
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s(4S/4S) = 1.000000 <r> = 1.9337 <r2> = 4.3166 r(max) = 1.6136
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s(4P/4P) = 1.000000 <r> = 2.5144 <r2> = 7.5148 r(max) = 1.9464
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s(4P/4P) = 1.000000 <r> = 2.5700 <r2> = 7.8542 r(max) = 1.9957
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------------------------ End of All-electron run ------------------------
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--------------------- Generating NC pseudopotential ---------------------
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Generating local pot.: lloc=2, j= 1.50, matching radius rcloc = 2.3000
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Generating local pot.: lloc=2, j= 2.50, matching radius rcloc = 2.3000
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Wfc 4S rcut= 2.178 Estimated cut-off energy= 26.95 Ry
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This function has 0 nodes for 0 < r < 2.178
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Wfc 4P rcut= 2.178 Estimated cut-off energy= 36.87 Ry
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This function has 0 nodes for 0 < r < 2.178
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Wfc 4P rcut= 2.178 Estimated cut-off energy= 36.82 Ry
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This function has 0 nodes for 0 < r < 2.178
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The bmat matrix
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0.18761 0.00000 0.00000
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0.00000 0.00199 0.00000
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0.00000 0.00000 0.00858
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------------------- End of pseudopotential generation -------------------
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--------------------------- All-electron run ----------------------------
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As
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dirac relativistic calculation
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atomic number is 33.00
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dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1209 r(mesh) = 99.83237 xmin = -7.00 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) -859.5633 -429.7817 -11694.9540
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2 0 0.5 2S 1( 2.00) -109.0406 -54.5203 -1483.5730
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2 1 0.5 2P 1( 2.00) -97.5216 -48.7608 -1326.8483
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2 1 1.5 2P 1( 4.00) -94.8397 -47.4199 -1290.3604
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3 0 0.5 3S 1( 2.00) -13.9130 -6.9565 -189.2956
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3 1 0.5 3P 1( 2.00) -10.0424 -5.0212 -136.6333
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3 1 1.5 3P 1( 4.00) -9.6722 -4.8361 -131.5975
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3 2 1.5 3D 1( 4.00) -3.0270 -1.5135 -41.1845
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3 2 2.5 3D 1( 6.00) -2.9733 -1.4867 -40.4542
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4 0 0.5 4S 1( 2.00) -1.0743 -0.5372 -14.6172
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4 1 0.5 4P 1( 2.00) -0.4025 -0.2012 -5.4758
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4 1 1.5 4P 1( 1.00) -0.3818 -0.1909 -5.1952
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Averaged results
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1 0 1S 1( 2.00) -859.5633 -429.7817 -11694.9540
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2 0 2S 1( 2.00) -109.0406 -54.5203 -1483.5730
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2 1 2P 1( 6.00) -95.7337 -47.8668 -1302.5230
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3 0 3S 1( 2.00) -13.9130 -6.9565 -189.2956
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3 1 3P 1( 6.00) -9.7956 -4.8978 -133.2761
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3 2 3D 1(10.00) -2.9948 -1.4974 -40.7463
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4 0 4S 1( 2.00) -1.0743 -0.5372 -14.6172
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4 1 4P 1( 3.00) -0.3887 -0.1944 -5.2887
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eps = 8.3E-15 iter = 27
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Etot = -4515.764861 Ry, -2257.882431 Ha, -61440.105535 eV
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Ekin = 4616.009982 Ry, 2308.004991 Ha, 62804.009767 eV
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Encl = -10907.202938 Ry, -5453.601469 Ha, -148400.042992 eV
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Eh = 1936.610868 Ry, 968.305434 Ha, 26348.930855 eV
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Exc = -161.182774 Ry, -80.591387 Ha, -2193.003165 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.0456 <r2> = 0.0028 r(max) = 0.0299
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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> = 0.2028 <r2> = 0.0486 r(max) = 0.1701
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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> = 0.1748 <r2> = 0.0375 r(max) = 0.1341
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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> = 0.1785 <r2> = 0.0390 r(max) = 0.1375
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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> = 0.5994 <r2> = 0.4144 r(max) = 0.5239
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s(3S/4S) = 0.000000
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s(3P/3P) = 1.000000 <r> = 0.6107 <r2> = 0.4389 r(max) = 0.5174
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s(3P/4P) = 0.000000
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s(3P/3P) = 1.000000 <r> = 0.6215 <r2> = 0.4544 r(max) = 0.5239
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s(3P/4P) = 0.000000
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s(3D/3D) = 1.000000 <r> = 0.6762 <r2> = 0.5790 r(max) = 0.4740
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s(3D/3D) = 1.000000 <r> = 0.6810 <r2> = 0.5874 r(max) = 0.4740
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s(4S/4S) = 1.000000 <r> = 1.9337 <r2> = 4.3166 r(max) = 1.6136
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s(4P/4P) = 1.000000 <r> = 2.5144 <r2> = 7.5148 r(max) = 1.9464
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s(4P/4P) = 1.000000 <r> = 2.5700 <r2> = 7.8542 r(max) = 1.9957
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 2.51497
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Computing logarithmic derivative in 2.51497
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Computing the partial wave expansion
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no projector for channel: 2
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no projector for channel: 2
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---------------------- Testing the pseudopotential ----------------------
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As
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dirac relativistic calculation
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atomic number is 33.00 valence charge is 5.00
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dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1209 r(mesh) = 99.83237 xmin = -7.00 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) -1.07435 -1.07435 0.00000
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2 1 0.5 4P 1( 2.00) -0.40246 -0.40246 0.00000
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2 1 1.5 4P 1( 1.00) -0.38184 -0.38184 0.00000
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eps = 3.1E-17 iter = 9
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Etot = -4515.764861 Ry, -2257.882431 Ha, -61440.105535 eV
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Etotps = -12.386656 Ry, -6.193328 Ha, -168.529029 eV
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Ekin = 4.239913 Ry, 2.119957 Ha, 57.686952 eV
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Encl = -24.129674 Ry, -12.064837 Ha, -328.300911 eV
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Ehrt = 9.896312 Ry, 4.948156 Ha, 134.646168 eV
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Ecxc = -2.781019 Ry, -1.390509 Ha, -37.837681 eV
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Epseu= 0.387811 Ry, 0.193906 Ha, 5.276443 eV
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---------------------- End of pseudopotential test ----------------------
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