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