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Program LD1 v.4.0 starts ...
Today is 7May2008 at 13:29:12
Parallel version (MPI)
Number of processors in use: 1
Message from routine scf:
errors in KS equations
--------------------------- All-electron run ----------------------------
LDA
atomic number is 13.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -110.3120 -55.1560 -1500.8716
2 0 2S 1( 2.00) -7.8681 -3.9341 -107.0515
2 1 2P 1( 6.00) -5.1266 -2.5633 -69.7510
3 0 3S 1( 2.00) -0.5742 -0.2871 -7.8122
3 1 3P 1( 1.00) -0.2055 -0.1028 -2.7965
3 2 3D 1( 0.00) 0.0000 0.0000 0.0000
eps = 7.6E-15 iter = 12
Etot = -482.618012 Ry, -241.309006 Ha, -6566.351986 eV
Ekin = 481.327863 Ry, 240.663932 Ha, 6548.798628 eV
Encl = -1154.410176 Ry, -577.205088 Ha, -15706.549216 eV
Eh = 225.339070 Ry, 112.669535 Ha, 3065.893972 eV
Exc = -34.874769 Ry, -17.437385 Ha, -474.495370 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.1210 <r2> = 0.0197 r(max) = 0.0789
s(1S/2S) = 0.000000
s(1S/3S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.6310 <r2> = 0.4777 r(max) = 0.5016
s(2S/3S) = 0.000000
s(2P/2P) = 1.000000 <r> = 0.6051 <r2> = 0.4661 r(max) = 0.4264
s(2P/3P) = 0.000000
s(3S/3S) = 1.000000 <r> = 2.5388 <r2> = 7.5466 r(max) = 2.0597
s(3P/3P) = 1.000000 <r> = 3.4362 <r2> = 14.2348 r(max) = 2.6447
s(3D/3D) = 1.000000 <r> = 9.9577 <r2> = 188.3966 r(max) = 5.6692
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 2.40806
Computing logarithmic derivative in 2.40806
Computing the partial wave expansion
no projector for channel: 0
no projector for channel: 1
no projector for channel: 2
---------------------- Testing the pseudopotential ----------------------
LDA
atomic number is 13.00 valence charge is 3.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 3S 1( 2.00) -0.57419 -0.57419 0.00000
2 1 3P 1( 1.00) -0.20554 -0.20554 0.00000
eps = 4.5E-15 iter = 7
Etot = -482.618012 Ry, -241.309006 Ha, -6566.351986 eV
Etotps = -3.885008 Ry, -1.942504 Ha, -52.858228 eV
Ekin = 1.274073 Ry, 0.637037 Ha, 17.334646 eV
Encl = -7.865800 Ry, -3.932900 Ha, -107.019658 eV
Ehrt = 2.885281 Ry, 1.442640 Ha, 39.256244 eV
Ecxc = -1.174642 Ry, -0.587321 Ha, -15.981816 eV
Epseu= 0.996080 Ry, 0.498040 Ha, 13.552356 eV
---------------------- End of pseudopotential test ----------------------
Message from routine scf:
errors in KS equations
--------------------------- All-electron run ----------------------------
LDA
atomic number is 13.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -110.4447 -55.2223 -1502.6765
2 0 2S 1( 2.00) -7.9979 -3.9990 -108.8174
2 1 2P 1( 6.00) -5.2553 -2.6277 -71.5024
3 0 3S 1( 1.00) -0.6348 -0.3174 -8.6369
3 1 3P 1( 2.00) -0.2509 -0.1255 -3.4140
3 2 3D 1( 0.00) 0.0000 0.0000 0.0000
eps = 5.0E-15 iter = 13
Etot = -482.241535 Ry, -241.120768 Ha, -6561.229767 eV
Ekin = 480.957756 Ry, 240.478878 Ha, 6543.763058 eV
Encl = -1152.273115 Ry, -576.136557 Ha, -15677.473022 eV
Eh = 223.852764 Ry, 111.926382 Ha, 3045.671751 eV
Exc = -34.778941 Ry, -17.389470 Ha, -473.191555 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.1210 <r2> = 0.0197 r(max) = 0.0789
s(1S/2S) = 0.000000
s(1S/3S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.6306 <r2> = 0.4770 r(max) = 0.5016
s(2S/3S) = 0.000000
s(2P/2P) = 1.000000 <r> = 0.6044 <r2> = 0.4648 r(max) = 0.4264
s(2P/3P) = 0.000000
s(3S/3S) = 1.000000 <r> = 2.4856 <r2> = 7.2152 r(max) = 2.0341
s(3P/3P) = 1.000000 <r> = 3.2774 <r2> = 12.8662 r(max) = 2.5473
s(3D/3D) = 1.000000 <r> = 7.5396 <r2> = 83.3142 r(max) = 4.8189
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 2.40806
Computing logarithmic derivative in 2.40806
Computing the partial wave expansion
no projector for channel: 0
no projector for channel: 1
no projector for channel: 2
---------------------- Testing the pseudopotential ----------------------
LDA
atomic number is 13.00 valence charge is 3.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 3S 1( 1.00) -0.63480 -0.63354 -0.00126
2 1 3P 1( 2.00) -0.25092 -0.25071 -0.00022
eps = 3.9E-15 iter = 8
Etot = -482.241535 Ry, -241.120768 Ha, -6561.229767 eV
Etotps = -3.509025 Ry, -1.754513 Ha, -47.742716 eV
dEtot_ae = 0.376476 Ry
dEtot_ps = 0.375983 Ry, Delta E= 0.000493 Ry
Ekin = 1.501131 Ry, 0.750565 Ha, 20.423922 eV
Encl = -7.387223 Ry, -3.693612 Ha, -100.508282 eV
Ehrt = 2.707494 Ry, 1.353747 Ha, 36.837327 eV
Ecxc = -1.106983 Ry, -0.553492 Ha, -15.061273 eV
Epseu= 0.776557 Ry, 0.388278 Ha, 10.565591 eV
---------------------- End of pseudopotential test ----------------------
--------------------------- All-electron run ----------------------------
LDA
atomic number is 13.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -110.9387 -55.4694 -1509.3980
2 0 2S 1( 2.00) -8.4833 -4.2416 -115.4208
2 1 2P 1( 6.00) -5.7426 -2.8713 -78.1316
3 0 3S 1( 2.00) -1.0949 -0.5474 -14.8969
3 1 3P 1( 0.00) -0.6739 -0.3369 -9.1682
3 2 3D 1( 0.00) -0.2298 -0.1149 -3.1265
eps = 8.8E-16 iter = 13
Etot = -482.187564 Ry, -241.093782 Ha, -6560.495449 eV
Ekin = 480.932614 Ry, 240.466307 Ha, 6543.420991 eV
Encl = -1146.402886 Ry, -573.201443 Ha, -15597.604491 eV
Eh = 217.778836 Ry, 108.889418 Ha, 2963.031749 eV
Exc = -34.496129 Ry, -17.248064 Ha, -469.343698 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.1210 <r2> = 0.0197 r(max) = 0.0789
s(1S/2S) = 0.000000
s(1S/3S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.6306 <r2> = 0.4771 r(max) = 0.5016
s(2S/3S) = 0.000000
s(2P/2P) = 1.000000 <r> = 0.6044 <r2> = 0.4649 r(max) = 0.4264
s(2P/3P) = 0.000000
s(3S/3S) = 1.000000 <r> = 2.3719 <r2> = 6.4942 r(max) = 2.0088
s(3P/3P) = 1.000000 <r> = 2.8813 <r2> = 9.6915 r(max) = 2.3930
s(3D/3D) = 1.000000 <r> = 4.7759 <r2> = 27.2450 r(max) = 3.8002
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 2.40806
Computing logarithmic derivative in 2.40806
Computing the partial wave expansion
no projector for channel: 0
no projector for channel: 1
no projector for channel: 2
---------------------- Testing the pseudopotential ----------------------
LDA
atomic number is 13.00 valence charge is 3.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 3S 1( 2.00) -1.09490 -1.09335 -0.00155
2 1 3P 1( 0.00) -0.67385 -0.67281 -0.00104
eps = 2.9E-15 iter = 7
Etot = -482.187564 Ry, -241.093782 Ha, -6560.495449 eV
Etotps = -3.454875 Ry, -1.727438 Ha, -47.005966 eV
dEtot_ae = 0.430448 Ry
dEtot_ps = 0.430133 Ry, Delta E= 0.000314 Ry
Ekin = 0.884172 Ry, 0.442086 Ha, 12.029776 eV
Encl = -6.035082 Ry, -3.017541 Ha, -82.111463 eV
Ehrt = 1.513004 Ry, 0.756502 Ha, 20.585469 eV
Ecxc = -0.811881 Ry, -0.405940 Ha, -11.046199 eV
Epseu= 0.994911 Ry, 0.497455 Ha, 13.536451 eV
---------------------- End of pseudopotential test ----------------------
--------------------------- All-electron run ----------------------------
LDA
atomic number is 13.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -111.0642 -55.5321 -1511.1046
2 0 2S 1( 2.00) -8.6067 -4.3033 -117.0996
2 1 2P 1( 6.00) -5.8647 -2.9323 -79.7928
3 0 3S 1( 1.00) -1.1530 -0.5765 -15.6870
3 1 3P 1( 1.00) -0.7242 -0.3621 -9.8528
3 2 3D 1( 0.00) -0.2655 -0.1327 -3.6122
eps = 9.7E-16 iter = 13
Etot = -481.762716 Ry, -240.881358 Ha, -6554.715103 eV
Ekin = 480.514253 Ry, 240.257126 Ha, 6537.728893 eV
Encl = -1144.284153 Ry, -572.142076 Ha, -15568.777662 eV
Eh = 216.406206 Ry, 108.203103 Ha, 2944.356176 eV
Exc = -34.399023 Ry, -17.199512 Ha, -468.022510 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.1210 <r2> = 0.0197 r(max) = 0.0789
s(1S/2S) = 0.000000
s(1S/3S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.6303 <r2> = 0.4764 r(max) = 0.5016
s(2S/3S) = 0.000000
s(2P/2P) = 1.000000 <r> = 0.6037 <r2> = 0.4635 r(max) = 0.4264
s(2P/3P) = 0.000000
s(3S/3S) = 1.000000 <r> = 2.3457 <r2> = 6.3503 r(max) = 1.9839
s(3P/3P) = 1.000000 <r> = 2.8361 <r2> = 9.3856 r(max) = 2.3633
s(3D/3D) = 1.000000 <r> = 4.5410 <r2> = 24.4563 r(max) = 3.7064
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 2.40806
Computing logarithmic derivative in 2.40806
Computing the partial wave expansion
no projector for channel: 0
no projector for channel: 1
no projector for channel: 2
---------------------- Testing the pseudopotential ----------------------
LDA
atomic number is 13.00 valence charge is 3.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 3S 1( 1.00) -1.15298 -1.14900 -0.00398
2 1 3P 1( 1.00) -0.72417 -0.72200 -0.00217
eps = 1.6E-15 iter = 7
Etot = -481.762716 Ry, -240.881358 Ha, -6554.715103 eV
Etotps = -3.031148 Ry, -1.515574 Ha, -41.240865 eV
dEtot_ae = 0.855295 Ry
dEtot_ps = 0.853860 Ry, Delta E= 0.001435 Ry
Ekin = 1.152014 Ry, 0.576007 Ha, 15.673953 eV
Encl = -5.563469 Ry, -2.781735 Ha, -75.694848 eV
Ehrt = 1.384849 Ry, 0.692424 Ha, 18.841824 eV
Ecxc = -0.746126 Ry, -0.373063 Ha, -10.151564 eV
Epseu= 0.741584 Ry, 0.370792 Ha, 10.089769 eV
---------------------- End of pseudopotential test ----------------------
|
