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|
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 ----------------------------
As
dirac relativistic calculation
atomic number is 33.00
dft = SLA PZ NOGX NOGC 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 ------------------------
---------------------- Testing the pseudopotential ----------------------
As
dirac relativistic calculation
atomic number is 33.00 valence charge is 5.00
dft = SLA PZ NOGX NOGC 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 -1.07431 -0.00003
2 1 0.5 4P 1( 2.00) -0.40246 -0.40244 -0.00002
2 1 1.5 4P 1( 1.00) -0.38184 -0.38182 -0.00002
eps = 9.3E-16 iter = 12
Etot = -4515.764861 Ry, -2257.882431 Ha, -61440.105535 eV
Etotps = -12.386381 Ry, -6.193191 Ha, -168.525288 eV
Ekin = 4.239782 Ry, 2.119891 Ha, 57.685170 eV
Encl = -24.128961 Ry, -12.064480 Ha, -328.291207 eV
Ehrt = 9.896152 Ry, 4.948076 Ha, 134.643990 eV
Ecxc = -2.780975 Ry, -1.390488 Ha, -37.837092 eV
Epseu= 0.387621 Ry, 0.193810 Ha, 5.273850 eV
---------------------- End of pseudopotential test ----------------------
--------------------------- All-electron run ----------------------------
As
dirac relativistic calculation
atomic number is 33.00
dft = SLA PZ NOGX NOGC 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) -859.6922 -429.8461 -11696.7070
2 0 0.5 2S 1( 2.00) -109.1653 -54.5826 -1485.2688
2 1 0.5 2P 1( 2.00) -97.6458 -48.8229 -1328.5392
2 1 1.5 2P 1( 4.00) -94.9640 -47.4820 -1292.0513
3 0 0.5 3S 1( 2.00) -14.0398 -7.0199 -191.0206
3 1 0.5 3P 1( 2.00) -10.1686 -5.0843 -138.3512
3 1 1.5 3P 1( 4.00) -9.7984 -4.8992 -133.3144
3 2 1.5 3D 1( 4.00) -3.1504 -1.5752 -42.8628
3 2 2.5 3D 1( 6.00) -3.0966 -1.5483 -42.1310
4 0 0.5 4S 1( 1.00) -1.1416 -0.5708 -15.5326
4 1 0.5 4P 1( 2.00) -0.4517 -0.2258 -6.1453
4 1 1.5 4P 1( 2.00) -0.4295 -0.2148 -5.8440
Averaged results
1 0 1S 1( 2.00) -859.6922 -429.8461 -11696.7070
2 0 2S 1( 2.00) -109.1653 -54.5826 -1485.2688
2 1 2P 1( 6.00) -95.8580 -47.9290 -1304.2139
3 0 3S 1( 2.00) -14.0398 -7.0199 -191.0206
3 1 3P 1( 6.00) -9.9218 -4.9609 -134.9933
3 2 3D 1(10.00) -3.1181 -1.5590 -42.4237
4 0 4S 1( 1.00) -1.1416 -0.5708 -15.5326
4 1 4P 1( 4.00) -0.4369 -0.2185 -5.9444
eps = 6.4E-15 iter = 27
Etot = -4515.062400 Ry, -2257.531200 Ha, -61430.548061 eV
Ekin = 4615.226361 Ry, 2307.613180 Ha, 62793.348054 eV
Encl = -10902.033775 Ry, -5451.016888 Ha, -148329.712960 eV
Eh = 1932.804518 Ry, 966.402259 Ha, 26297.142829 eV
Exc = -161.059503 Ry, -80.529752 Ha, -2191.325984 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> = 0.5993 <r2> = 0.4143 r(max) = 0.5239
s(3S/4S) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.6106 <r2> = 0.4386 r(max) = 0.5174
s(3P/4P) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.6213 <r2> = 0.4540 r(max) = 0.5239
s(3P/4P) = 0.000000
s(3D/3D) = 1.000000 <r> = 0.6747 <r2> = 0.5757 r(max) = 0.4740
s(3D/3D) = 1.000000 <r> = 0.6795 <r2> = 0.5839 r(max) = 0.4740
s(4S/4S) = 1.000000 <r> = 1.9086 <r2> = 4.1974 r(max) = 1.5936
s(4P/4P) = 1.000000 <r> = 2.4430 <r2> = 7.0616 r(max) = 1.9222
s(4P/4P) = 1.000000 <r> = 2.4949 <r2> = 7.3672 r(max) = 1.9464
------------------------ End of All-electron run ------------------------
---------------------- Testing the pseudopotential ----------------------
As
dirac relativistic calculation
atomic number is 33.00 valence charge is 5.00
dft = SLA PZ NOGX NOGC 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( 1.00) -1.14162 -1.14183 0.00021
2 1 0.5 4P 1( 2.00) -0.45167 -0.45236 0.00069
2 1 1.5 4P 1( 2.00) -0.42952 -0.43024 0.00071
eps = 3.6E-15 iter = 10
Etot = -4515.062400 Ry, -2257.531200 Ha, -61430.548061 eV
Etotps = -11.684142 Ry, -5.842071 Ha, -158.970839 eV
dEtot_ae = 0.702461 Ry
dEtot_ps = 0.702239 Ry, Delta E= 0.000222 Ry
Ekin = 4.630078 Ry, 2.315039 Ha, 62.995410 eV
Encl = -23.424946 Ry, -11.712473 Ha, -318.712595 eV
Ehrt = 9.598783 Ry, 4.799391 Ha, 130.598078 eV
Ecxc = -2.705984 Ry, -1.352992 Ha, -36.816791 eV
Epseu= 0.217928 Ry, 0.108964 Ha, 2.965059 eV
---------------------- End of pseudopotential test ----------------------
--------------------------- All-electron run ----------------------------
As
dirac relativistic calculation
atomic number is 33.00
dft = SLA PZ NOGX NOGC 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) -860.2879 -430.1440 -11704.8126
2 0 0.5 2S 1( 2.00) -109.7596 -54.8798 -1493.3556
2 1 0.5 2P 1( 2.00) -98.2415 -49.1207 -1336.6431
2 1 1.5 2P 1( 4.00) -95.5596 -47.7798 -1300.1539
3 0 0.5 3S 1( 2.00) -14.6300 -7.3150 -199.0517
3 1 0.5 3P 1( 2.00) -10.7593 -5.3797 -146.3884
3 1 1.5 3P 1( 4.00) -10.3892 -5.1946 -141.3517
3 2 1.5 3D 1( 4.00) -3.7424 -1.8712 -50.9179
3 2 2.5 3D 1( 6.00) -3.6886 -1.8443 -50.1865
4 0 0.5 4S 1( 2.00) -1.7267 -0.8633 -23.4929
4 1 0.5 4P 1( 2.00) -1.0060 -0.5030 -13.6876
4 1 1.5 4P 1( 0.00) -0.9808 -0.4904 -13.3439
Averaged results
1 0 1S 1( 2.00) -860.2879 -430.1440 -11704.8126
2 0 2S 1( 2.00) -109.7596 -54.8798 -1493.3556
2 1 2P 1( 6.00) -96.4535 -48.2268 -1312.3170
3 0 3S 1( 2.00) -14.6300 -7.3150 -199.0517
3 1 3P 1( 6.00) -10.5126 -5.2563 -143.0306
3 2 3D 1(10.00) -3.7101 -1.8551 -50.4791
4 0 4S 1( 2.00) -1.7267 -0.8633 -23.4929
4 1 4P 1( 2.00) -0.9892 -0.4946 -13.4584
eps = 3.3E-15 iter = 31
Etot = -4515.092309 Ry, -2257.546155 Ha, -61430.954999 eV
Ekin = 4615.413556 Ry, 2307.706778 Ha, 62795.894979 eV
Encl = -10883.401795 Ry, -5441.700898 Ha, -148076.211980 eV
Eh = 1913.552942 Ry, 956.776471 Ha, 26035.211827 eV
Exc = -160.657013 Ry, -80.328506 Ha, -2185.849825 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> = 0.5993 <r2> = 0.4143 r(max) = 0.5239
s(3S/4S) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.6106 <r2> = 0.4387 r(max) = 0.5174
s(3P/4P) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.6214 <r2> = 0.4542 r(max) = 0.5239
s(3P/4P) = 0.000000
s(3D/3D) = 1.000000 <r> = 0.6751 <r2> = 0.5764 r(max) = 0.4740
s(3D/3D) = 1.000000 <r> = 0.6799 <r2> = 0.5846 r(max) = 0.4740
s(4S/4S) = 1.000000 <r> = 1.8710 <r2> = 4.0071 r(max) = 1.5936
s(4P/4P) = 1.000000 <r> = 2.2811 <r2> = 6.0353 r(max) = 1.8748
s(4P/4P) = 1.000000 <r> = 2.3195 <r2> = 6.2377 r(max) = 1.8984
------------------------ End of All-electron run ------------------------
---------------------- Testing the pseudopotential ----------------------
As
dirac relativistic calculation
atomic number is 33.00 valence charge is 5.00
dft = SLA PZ NOGX NOGC 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) -1.72670 -1.72843 0.00173
2 1 0.5 4P 1( 2.00) -1.00602 -1.00700 0.00098
2 1 1.5 4P 1( 0.00) -0.98076 -0.98171 0.00095
eps = 4.8E-17 iter = 9
Etot = -4515.092309 Ry, -2257.546155 Ha, -61430.954999 eV
Etotps = -11.713339 Ry, -5.856669 Ha, -159.368077 eV
dEtot_ae = 0.672552 Ry
dEtot_ps = 0.673043 Ry, Delta E= -0.000491 Ry
Ekin = 3.779767 Ry, 1.889883 Ha, 51.426339 eV
Encl = -20.565502 Ry, -10.282751 Ha, -279.807882 eV
Ehrt = 6.932604 Ry, 3.466302 Ha, 94.322876 eV
Ecxc = -2.270677 Ry, -1.135339 Ha, -30.894137 eV
Epseu= 0.410470 Ry, 0.205235 Ha, 5.584727 eV
---------------------- End of pseudopotential test ----------------------
--------------------------- All-electron run ----------------------------
As
dirac relativistic calculation
atomic number is 33.00
dft = SLA PZ NOGX NOGC 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) -860.4178 -430.2089 -11706.5790
2 0 0.5 2S 1( 2.00) -109.8852 -54.9426 -1495.0643
2 1 0.5 2P 1( 2.00) -98.3666 -49.1833 -1338.3462
2 1 1.5 2P 1( 4.00) -95.6847 -47.8424 -1301.8568
3 0 0.5 3S 1( 2.00) -14.7579 -7.3789 -200.7912
3 1 0.5 3P 1( 2.00) -10.8866 -5.4433 -148.1203
3 1 1.5 3P 1( 4.00) -10.5164 -5.2582 -143.0825
3 2 1.5 3D 1( 4.00) -3.8667 -1.9333 -52.6086
3 2 2.5 3D 1( 6.00) -3.8128 -1.9064 -51.8758
4 0 0.5 4S 1( 1.00) -1.7959 -0.8979 -24.4340
4 1 0.5 4P 1( 2.00) -1.0611 -0.5305 -14.4364
4 1 1.5 4P 1( 1.00) -1.0346 -0.5173 -14.0759
Averaged results
1 0 1S 1( 2.00) -860.4178 -430.2089 -11706.5790
2 0 2S 1( 2.00) -109.8852 -54.9426 -1495.0643
2 1 2P 1( 6.00) -96.5787 -48.2893 -1314.0199
3 0 3S 1( 2.00) -14.7579 -7.3789 -200.7912
3 1 3P 1( 6.00) -10.6398 -5.3199 -144.7617
3 2 3D 1(10.00) -3.8343 -1.9172 -52.1689
4 0 4S 1( 1.00) -1.7959 -0.8979 -24.4340
4 1 4P 1( 3.00) -1.0434 -0.5217 -14.1961
eps = 2.4E-15 iter = 28
Etot = -4514.338619 Ry, -2257.169310 Ha, -61420.700523 eV
Ekin = 4614.571089 Ry, 2307.285544 Ha, 62784.432623 eV
Encl = -10878.131343 Ry, -5439.065671 Ha, -148004.503826 eV
Eh = 1909.747804 Ry, 954.873902 Ha, 25983.440287 eV
Exc = -160.526169 Ry, -80.263085 Ha, -2184.069607 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> = 0.5993 <r2> = 0.4142 r(max) = 0.5239
s(3S/4S) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.6105 <r2> = 0.4384 r(max) = 0.5174
s(3P/4P) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.6212 <r2> = 0.4538 r(max) = 0.5239
s(3P/4P) = 0.000000
s(3D/3D) = 1.000000 <r> = 0.6736 <r2> = 0.5731 r(max) = 0.4740
s(3D/3D) = 1.000000 <r> = 0.6783 <r2> = 0.5811 r(max) = 0.4740
s(4S/4S) = 1.000000 <r> = 1.8520 <r2> = 3.9221 r(max) = 1.5738
s(4P/4P) = 1.000000 <r> = 2.2424 <r2> = 5.8233 r(max) = 1.8515
s(4P/4P) = 1.000000 <r> = 2.2797 <r2> = 6.0160 r(max) = 1.8748
------------------------ End of All-electron run ------------------------
---------------------- Testing the pseudopotential ----------------------
As
dirac relativistic calculation
atomic number is 33.00 valence charge is 5.00
dft = SLA PZ NOGX NOGC 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( 1.00) -1.79587 -1.79761 0.00175
2 1 0.5 4P 1( 2.00) -1.06106 -1.06264 0.00158
2 1 1.5 4P 1( 1.00) -1.03456 -1.03617 0.00161
eps = 6.4E-17 iter = 9
Etot = -4514.338619 Ry, -2257.169310 Ha, -61420.700523 eV
Etotps = -10.959148 Ry, -5.479574 Ha, -149.106786 eV
dEtot_ae = 1.426242 Ry
dEtot_ps = 1.427234 Ry, Delta E= -0.000992 Ry
Ekin = 4.187220 Ry, 2.093610 Ha, 56.970029 eV
Encl = -19.847021 Ry, -9.923511 Ha, -270.032460 eV
Ehrt = 6.665453 Ry, 3.332726 Ha, 90.688099 eV
Ecxc = -2.191275 Ry, -1.095638 Ha, -29.813819 eV
Epseu= 0.226476 Ry, 0.113238 Ha, 3.081365 eV
---------------------- End of pseudopotential test ----------------------
--------------------------- All-electron run ----------------------------
As
dirac relativistic calculation
atomic number is 33.00
dft = SLA PZ NOGX NOGC 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) -860.4178 -430.2089 -11706.5790
2 0 0.5 2S 1( 2.00) -109.8852 -54.9426 -1495.0643
2 1 0.5 2P 1( 2.00) -98.3666 -49.1833 -1338.3462
2 1 1.5 2P 1( 4.00) -95.6847 -47.8424 -1301.8568
3 0 0.5 3S 1( 2.00) -14.7579 -7.3789 -200.7912
3 1 0.5 3P 1( 2.00) -10.8866 -5.4433 -148.1203
3 1 1.5 3P 1( 4.00) -10.5164 -5.2582 -143.0825
3 2 1.5 3D 1( 4.00) -3.8667 -1.9333 -52.6086
3 2 2.5 3D 1( 6.00) -3.8128 -1.9064 -51.8758
4 0 0.5 4S 1( 1.00) -1.7959 -0.8979 -24.4340
4 1 0.5 4P 1( 2.00) -1.0611 -0.5305 -14.4364
4 1 1.5 4P 1( 1.00) -1.0346 -0.5173 -14.0759
Averaged results
1 0 1S 1( 2.00) -860.4178 -430.2089 -11706.5790
2 0 2S 1( 2.00) -109.8852 -54.9426 -1495.0643
2 1 2P 1( 6.00) -96.5787 -48.2893 -1314.0199
3 0 3S 1( 2.00) -14.7579 -7.3789 -200.7912
3 1 3P 1( 6.00) -10.6398 -5.3199 -144.7617
3 2 3D 1(10.00) -3.8343 -1.9172 -52.1689
4 0 4S 1( 1.00) -1.7959 -0.8979 -24.4340
4 1 4P 1( 3.00) -1.0434 -0.5217 -14.1961
eps = 2.4E-15 iter = 28
Etot = -4514.338619 Ry, -2257.169310 Ha, -61420.700523 eV
Ekin = 4614.571089 Ry, 2307.285544 Ha, 62784.432623 eV
Encl = -10878.131343 Ry, -5439.065671 Ha, -148004.503826 eV
Eh = 1909.747804 Ry, 954.873902 Ha, 25983.440287 eV
Exc = -160.526169 Ry, -80.263085 Ha, -2184.069607 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> = 0.5993 <r2> = 0.4142 r(max) = 0.5239
s(3S/4S) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.6105 <r2> = 0.4384 r(max) = 0.5174
s(3P/4P) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.6212 <r2> = 0.4538 r(max) = 0.5239
s(3P/4P) = 0.000000
s(3D/3D) = 1.000000 <r> = 0.6736 <r2> = 0.5731 r(max) = 0.4740
s(3D/3D) = 1.000000 <r> = 0.6783 <r2> = 0.5811 r(max) = 0.4740
s(4S/4S) = 1.000000 <r> = 1.8520 <r2> = 3.9221 r(max) = 1.5738
s(4P/4P) = 1.000000 <r> = 2.2424 <r2> = 5.8233 r(max) = 1.8515
s(4P/4P) = 1.000000 <r> = 2.2797 <r2> = 6.0160 r(max) = 1.8748
------------------------ End of All-electron run ------------------------
---------------------- Testing the pseudopotential ----------------------
As
dirac relativistic calculation
atomic number is 33.00 valence charge is 5.00
dft = SLA PZ NOGX NOGC 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( 1.00) -1.79587 -1.79761 0.00175
2 1 0.5 4P 1( 2.00) -1.06106 -1.06264 0.00158
2 1 1.5 4P 1( 1.00) -1.03456 -1.03617 0.00161
eps = 6.4E-17 iter = 9
Etot = -4514.338619 Ry, -2257.169310 Ha, -61420.700523 eV
Etotps = -10.959148 Ry, -5.479574 Ha, -149.106786 eV
dEtot_ae = 1.426242 Ry
dEtot_ps = 1.427234 Ry, Delta E= -0.000992 Ry
Ekin = 4.187220 Ry, 2.093610 Ha, 56.970029 eV
Encl = -19.847021 Ry, -9.923511 Ha, -270.032460 eV
Ehrt = 6.665453 Ry, 3.332726 Ha, 90.688099 eV
Ecxc = -2.191275 Ry, -1.095638 Ha, -29.813819 eV
Epseu= 0.226476 Ry, 0.113238 Ha, 3.081365 eV
---------------------- End of pseudopotential test ----------------------
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