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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 ----------------------------
Pt
dirac relativistic calculation
atomic number is 78.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1277 r(mesh) = 98.81913 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) -5751.5443 -2875.7721 -78253.7393
2 0 0.5 2S 1( 2.00) -1009.8703 -504.9351 -13739.9839
2 1 0.5 2P 1( 2.00) -968.0987 -484.0494 -13171.6532
2 1 1.5 2P 1( 4.00) -841.1402 -420.5701 -11444.2944
3 0 0.5 3S 1( 2.00) -237.3077 -118.6539 -3228.7356
3 1 0.5 3P 1( 2.00) -218.5393 -109.2697 -2973.3785
3 1 1.5 3P 1( 4.00) -190.6369 -95.3184 -2593.7464
4 0 0.5 4S 1( 2.00) -51.0920 -25.5460 -695.1419
4 1 0.5 4P 1( 2.00) -43.1353 -21.5676 -586.8855
4 1 1.5 4P 1( 4.00) -36.4717 -18.2358 -496.2221
3 2 1.5 3D 1( 4.00) -159.3158 -79.6579 -2167.6018
3 2 2.5 3D 1( 6.00) -153.2978 -76.6489 -2085.7223
5 0 0.5 5S 1( 2.00) -7.6775 -3.8388 -104.4582
5 1 0.5 5P 1( 2.00) -5.1250 -2.5625 -69.7298
5 1 1.5 5P 1( 4.00) -4.0079 -2.0039 -54.5297
4 2 1.5 4D 1( 4.00) -23.4246 -11.7123 -318.7080
4 2 2.5 4D 1( 6.00) -22.1856 -11.0928 -301.8498
4 3 2.5 4F 1( 6.00) -5.4986 -2.7493 -74.8129
4 3 3.5 4F 1( 8.00) -5.2444 -2.6222 -71.3543
5 2 1.5 5D 1( 4.00) -0.6639 -0.3319 -9.0328
5 2 2.5 5D 1( 4.00) -0.5596 -0.2798 -7.6140
6 0 0.5 6S 1( 2.00) -0.4970 -0.2485 -6.7623
6 1 0.5 6P 1( 0.00) -0.1322 -0.0661 -1.7990
6 1 1.5 6P 1( 0.00) -0.0834 -0.0417 -1.1354
Averaged results
1 0 1S 1( 2.00) -5751.5443 -2875.7721 -78253.7393
2 0 2S 1( 2.00) -1009.8703 -504.9351 -13739.9839
2 1 2P 1( 6.00) -883.4597 -441.7299 -12020.0806
3 0 3S 1( 2.00) -237.3077 -118.6539 -3228.7356
3 1 3P 1( 6.00) -199.9377 -99.9688 -2720.2904
4 0 4S 1( 2.00) -51.0920 -25.5460 -695.1419
4 1 4P 1( 6.00) -38.6929 -19.3464 -526.4432
3 2 3D 1(10.00) -155.7050 -77.8525 -2118.4741
5 0 5S 1( 2.00) -7.6775 -3.8388 -104.4582
5 1 5P 1( 6.00) -4.3803 -2.1901 -59.5964
4 2 4D 1(10.00) -22.6812 -11.3406 -308.5931
4 3 4F 1(14.00) -5.3534 -2.6767 -72.8365
5 2 5D 1( 8.00) -0.6013 -0.3007 -8.1815
6 0 6S 1( 2.00) -0.4970 -0.2485 -6.7623
6 1 6P 1( 0.00) -0.0997 -0.0499 -1.3566
eps = 9.1E-15 iter = 29
Etot = -36872.891684 Ry, -18436.445842 Ha, -501681.204836 eV
Ekin = 42192.949219 Ry, 21096.474609 Ha, 574064.268699 eV
Encl = -92734.031570 Ry, -46367.015785 Ha,-1261710.664996 eV
Eh = 14361.510667 Ry, 7180.755334 Ha, 195398.289795 eV
Exc = -693.320000 Ry, -346.660000 Ha, -9433.098335 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0172 <r2> = 0.0004 r(max) = 0.0106
s(1S/2S) = 0.000000
s(1S/3S) = 0.000000
s(1S/4S) = 0.000000
s(1S/5S) = 0.000000
s(1S/6S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.0717 <r2> = 0.0061 r(max) = 0.0612
s(2S/3S) = 0.000000
s(2S/4S) = 0.000000
s(2S/5S) = 0.000000
s(2S/6S) = 0.000000
s(2P/2P) = 1.000000 <r> = 0.0591 <r2> = 0.0044 r(max) = 0.0459
s(2P/3P) = 0.000000
s(2P/4P) = 0.000000
s(2P/5P) = 0.000000
s(2P/6P) = 0.000000
s(2P/2P) = 1.000000 <r> = 0.0675 <r2> = 0.0055 r(max) = 0.0526
s(2P/3P) = 0.000000
s(2P/4P) = 0.000000
s(2P/5P) = 0.000000
s(2P/6P) = 0.000000
s(3S/3S) = 1.000000 <r> = 0.1867 <r2> = 0.0400 r(max) = 0.1726
s(3S/4S) = 0.000000
s(3S/5S) = 0.000000
s(3S/6S) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.1769 <r2> = 0.0365 r(max) = 0.1622
s(3P/4P) = 0.000000
s(3P/5P) = 0.000000
s(3P/6P) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.1924 <r2> = 0.0430 r(max) = 0.1770
s(3P/4P) = 0.000000
s(3P/5P) = 0.000000
s(3P/6P) = 0.000000
s(4S/4S) = 1.000000 <r> = 0.4152 <r2> = 0.1948 r(max) = 0.3890
s(4S/5S) = 0.000000
s(4S/6S) = 0.000000
s(4P/4P) = 1.000000 <r> = 0.4180 <r2> = 0.1991 r(max) = 0.3890
s(4P/5P) = 0.000000
s(4P/6P) = 0.000000
s(4P/4P) = 1.000000 <r> = 0.4522 <r2> = 0.2326 r(max) = 0.4193
s(4P/5P) = 0.000000
s(4P/6P) = 0.000000
s(3D/3D) = 1.000000 <r> = 0.1676 <r2> = 0.0330 r(max) = 0.1378
s(3D/4D) = 0.000000
s(3D/5D) = 0.000000
s(3D/3D) = 1.000000 <r> = 0.1724 <r2> = 0.0348 r(max) = 0.1413
s(3D/4D) = 0.000000
s(3D/5D) = 0.000000
s(5S/5S) = 1.000000 <r> = 0.9510 <r2> = 1.0156 r(max) = 0.8657
s(5S/6S) = 0.000000
s(5P/5P) = 1.000000 <r> = 1.0309 <r2> = 1.2024 r(max) = 0.9215
s(5P/6P) = 0.000000
s(5P/5P) = 1.000000 <r> = 1.1307 <r2> = 1.4489 r(max) = 1.0058
s(5P/6P) = 0.000000
s(4D/4D) = 1.000000 <r> = 0.4619 <r2> = 0.2470 r(max) = 0.4141
s(4D/5D) = 0.000000
s(4D/4D) = 1.000000 <r> = 0.4732 <r2> = 0.2591 r(max) = 0.4246
s(4D/5D) = 0.000000
s(4F/4F) = 1.000000 <r> = 0.5125 <r2> = 0.3200 r(max) = 0.3842
s(4F/4F) = 1.000000 <r> = 0.5198 <r2> = 0.3293 r(max) = 0.3890
s(5D/5D) = 1.000000 <r> = 1.5988 <r2> = 3.0635 r(max) = 1.2285
s(5D/5D) = 1.000000 <r> = 1.6762 <r2> = 3.3875 r(max) = 1.2754
s(6S/6S) = 1.000000 <r> = 2.8134 <r2> = 9.0748 r(max) = 2.3240
s(6P/6P) = 1.000000 <r> = 3.9748 <r2> = 18.7222 r(max) = 3.0596
s(6P/6P) = 1.000000 <r> = 4.6183 <r2> = 25.4509 r(max) = 3.5106
------------------------ End of All-electron run ------------------------
--------------------- Generating US pseudopotential ---------------------
Generating local pot.: lloc=0, matching radius rcloc = 2.6000
Computing core charge for nlcc:
r > 1.21 : true rho core
r < 1.21 : rho core = a sin(br)/r a= 13.12 b= 2.13
Integrated core pseudo-charge : 10.50
Wfc 5D rcut= 2.103 Estimated cut-off energy= 53.37 Ry
This function has 0 nodes for 0 < r < 2.103
Wfc-us 5D rcutus= 2.383 Estimated cut-off energy= 20.93 Ry
Wfc 5D rcut= 2.103 Estimated cut-off energy= 57.16 Ry
This function has 0 nodes for 0 < r < 2.103
Wfc-us 5D rcutus= 2.383 Estimated cut-off energy= 27.80 Ry
Wfc 5D rcut= 2.103 Estimated cut-off energy= 53.24 Ry
This function has 0 nodes for 0 < r < 2.103
Wfc-us 5D rcutus= 2.383 Estimated cut-off energy= 20.81 Ry
Wfc 5D rcut= 2.103 Estimated cut-off energy= 55.47 Ry
This function has 0 nodes for 0 < r < 2.103
Wfc-us 5D rcutus= 2.383 Estimated cut-off energy= 24.66 Ry
Wfc 6P rcut= 3.298 Estimated cut-off energy= 16.04 Ry
This function has 0 nodes for 0 < r < 3.298
Wfc 6P rcut= 3.381 Estimated cut-off energy= 15.14 Ry
This function has 0 nodes for 0 < r < 3.381
The bmat matrix
-2.12061 -1.37499 0.00000 0.00000 0.00000 0.00000
-1.28009 -0.84904 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -2.07867 -1.28209 0.00000 0.00000
0.00000 0.00000 -1.21406 -0.75278 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04242 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.05888
The bmat + epsilon qq matrix
-2.36142 -1.41584 0.00000 0.00000 0.00000 0.00000
-1.41571 -0.87202 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -2.25638 -1.31989 0.00000 0.00000
0.00000 0.00000 -1.31983 -0.77531 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04242 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.05888
The qq matrix
0.36272 0.20428 0.00000 0.00000 0.00000 0.00000
0.20428 0.11489 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.31756 0.18900 0.00000 0.00000
0.00000 0.00000 0.18900 0.11264 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
The ddd matrix
-2.76125 -1.66197 0.00000 0.00000 0.00000 0.00000
-1.66197 -1.02154 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -2.59566 -1.53190 0.00000 0.00000
0.00000 0.00000 -1.53190 -0.90759 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04242 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.05888
------------------- End of pseudopotential generation -------------------
--------------------------- All-electron run ----------------------------
Pt
dirac relativistic calculation
atomic number is 78.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1277 r(mesh) = 98.81913 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) -5751.5443 -2875.7721 -78253.7393
2 0 0.5 2S 1( 2.00) -1009.8703 -504.9351 -13739.9839
2 1 0.5 2P 1( 2.00) -968.0987 -484.0494 -13171.6532
2 1 1.5 2P 1( 4.00) -841.1402 -420.5701 -11444.2944
3 0 0.5 3S 1( 2.00) -237.3077 -118.6539 -3228.7356
3 1 0.5 3P 1( 2.00) -218.5393 -109.2697 -2973.3785
3 1 1.5 3P 1( 4.00) -190.6369 -95.3184 -2593.7464
4 0 0.5 4S 1( 2.00) -51.0920 -25.5460 -695.1419
4 1 0.5 4P 1( 2.00) -43.1353 -21.5676 -586.8855
4 1 1.5 4P 1( 4.00) -36.4717 -18.2358 -496.2221
3 2 1.5 3D 1( 4.00) -159.3158 -79.6579 -2167.6018
3 2 2.5 3D 1( 6.00) -153.2978 -76.6489 -2085.7223
5 0 0.5 5S 1( 2.00) -7.6775 -3.8388 -104.4582
5 1 0.5 5P 1( 2.00) -5.1250 -2.5625 -69.7298
5 1 1.5 5P 1( 4.00) -4.0079 -2.0039 -54.5297
4 2 1.5 4D 1( 4.00) -23.4246 -11.7123 -318.7080
4 2 2.5 4D 1( 6.00) -22.1856 -11.0928 -301.8498
4 3 2.5 4F 1( 6.00) -5.4986 -2.7493 -74.8129
4 3 3.5 4F 1( 8.00) -5.2444 -2.6222 -71.3543
5 2 1.5 5D 1( 4.00) -0.6639 -0.3319 -9.0328
5 2 2.5 5D 1( 4.00) -0.5596 -0.2798 -7.6140
6 0 0.5 6S 1( 2.00) -0.4970 -0.2485 -6.7623
6 1 0.5 6P 1( 0.00) -0.1322 -0.0661 -1.7990
6 1 1.5 6P 1( 0.00) -0.0834 -0.0417 -1.1354
Averaged results
1 0 1S 1( 2.00) -5751.5443 -2875.7721 -78253.7393
2 0 2S 1( 2.00) -1009.8703 -504.9351 -13739.9839
2 1 2P 1( 6.00) -883.4597 -441.7299 -12020.0806
3 0 3S 1( 2.00) -237.3077 -118.6539 -3228.7356
3 1 3P 1( 6.00) -199.9377 -99.9688 -2720.2904
4 0 4S 1( 2.00) -51.0920 -25.5460 -695.1419
4 1 4P 1( 6.00) -38.6929 -19.3464 -526.4432
3 2 3D 1(10.00) -155.7050 -77.8525 -2118.4741
5 0 5S 1( 2.00) -7.6775 -3.8388 -104.4582
5 1 5P 1( 6.00) -4.3803 -2.1901 -59.5964
4 2 4D 1(10.00) -22.6812 -11.3406 -308.5931
4 3 4F 1(14.00) -5.3534 -2.6767 -72.8365
5 2 5D 1( 8.00) -0.6013 -0.3007 -8.1815
6 0 6S 1( 2.00) -0.4970 -0.2485 -6.7623
6 1 6P 1( 0.00) -0.0997 -0.0499 -1.3566
eps = 9.1E-15 iter = 29
Etot = -36872.891684 Ry, -18436.445842 Ha, -501681.204836 eV
Ekin = 42192.949219 Ry, 21096.474609 Ha, 574064.268699 eV
Encl = -92734.031570 Ry, -46367.015785 Ha,-1261710.664996 eV
Eh = 14361.510667 Ry, 7180.755334 Ha, 195398.289795 eV
Exc = -693.320000 Ry, -346.660000 Ha, -9433.098335 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0172 <r2> = 0.0004 r(max) = 0.0106
s(1S/2S) = 0.000000
s(1S/3S) = 0.000000
s(1S/4S) = 0.000000
s(1S/5S) = 0.000000
s(1S/6S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.0717 <r2> = 0.0061 r(max) = 0.0612
s(2S/3S) = 0.000000
s(2S/4S) = 0.000000
s(2S/5S) = 0.000000
s(2S/6S) = 0.000000
s(2P/2P) = 1.000000 <r> = 0.0591 <r2> = 0.0044 r(max) = 0.0459
s(2P/3P) = 0.000000
s(2P/4P) = 0.000000
s(2P/5P) = 0.000000
s(2P/6P) = 0.000000
s(2P/2P) = 1.000000 <r> = 0.0675 <r2> = 0.0055 r(max) = 0.0526
s(2P/3P) = 0.000000
s(2P/4P) = 0.000000
s(2P/5P) = 0.000000
s(2P/6P) = 0.000000
s(3S/3S) = 1.000000 <r> = 0.1867 <r2> = 0.0400 r(max) = 0.1726
s(3S/4S) = 0.000000
s(3S/5S) = 0.000000
s(3S/6S) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.1769 <r2> = 0.0365 r(max) = 0.1622
s(3P/4P) = 0.000000
s(3P/5P) = 0.000000
s(3P/6P) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.1924 <r2> = 0.0430 r(max) = 0.1770
s(3P/4P) = 0.000000
s(3P/5P) = 0.000000
s(3P/6P) = 0.000000
s(4S/4S) = 1.000000 <r> = 0.4152 <r2> = 0.1948 r(max) = 0.3890
s(4S/5S) = 0.000000
s(4S/6S) = 0.000000
s(4P/4P) = 1.000000 <r> = 0.4180 <r2> = 0.1991 r(max) = 0.3890
s(4P/5P) = 0.000000
s(4P/6P) = 0.000000
s(4P/4P) = 1.000000 <r> = 0.4522 <r2> = 0.2326 r(max) = 0.4193
s(4P/5P) = 0.000000
s(4P/6P) = 0.000000
s(3D/3D) = 1.000000 <r> = 0.1676 <r2> = 0.0330 r(max) = 0.1378
s(3D/4D) = 0.000000
s(3D/5D) = 0.000000
s(3D/3D) = 1.000000 <r> = 0.1724 <r2> = 0.0348 r(max) = 0.1413
s(3D/4D) = 0.000000
s(3D/5D) = 0.000000
s(5S/5S) = 1.000000 <r> = 0.9510 <r2> = 1.0156 r(max) = 0.8657
s(5S/6S) = 0.000000
s(5P/5P) = 1.000000 <r> = 1.0309 <r2> = 1.2024 r(max) = 0.9215
s(5P/6P) = 0.000000
s(5P/5P) = 1.000000 <r> = 1.1307 <r2> = 1.4489 r(max) = 1.0058
s(5P/6P) = 0.000000
s(4D/4D) = 1.000000 <r> = 0.4619 <r2> = 0.2470 r(max) = 0.4141
s(4D/5D) = 0.000000
s(4D/4D) = 1.000000 <r> = 0.4732 <r2> = 0.2591 r(max) = 0.4246
s(4D/5D) = 0.000000
s(4F/4F) = 1.000000 <r> = 0.5125 <r2> = 0.3200 r(max) = 0.3842
s(4F/4F) = 1.000000 <r> = 0.5198 <r2> = 0.3293 r(max) = 0.3890
s(5D/5D) = 1.000000 <r> = 1.5988 <r2> = 3.0635 r(max) = 1.2285
s(5D/5D) = 1.000000 <r> = 1.6762 <r2> = 3.3875 r(max) = 1.2754
s(6S/6S) = 1.000000 <r> = 2.8134 <r2> = 9.0748 r(max) = 2.3240
s(6P/6P) = 1.000000 <r> = 3.9748 <r2> = 18.7222 r(max) = 3.0596
s(6P/6P) = 1.000000 <r> = 4.6183 <r2> = 25.4509 r(max) = 3.5106
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 2.48945
Computing logarithmic derivative in 2.48945
Computing the partial wave expansion
no projector for channel: 0
---------------------- Testing the pseudopotential ----------------------
Pt
dirac relativistic calculation
atomic number is 78.00 valence charge is 10.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1277 r(mesh) = 98.81913 xmin = -7.00 dx = 0.01250
n l j nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
3 2 1.5 5D 1( 4.00) -0.66390 -0.66390 0.00000
3 2 2.5 5D 1( 4.00) -0.55962 -0.55962 0.00000
2 1 0.5 6P 1( 0.00) -0.13223 -0.13223 0.00000
2 1 1.5 6P 1( 0.00) -0.08345 -0.08345 0.00000
1 0 0.5 6S 1( 2.00) -0.49702 -0.49702 0.00000
eps = 4.8E-15 iter = 14
Etot = -36872.891684 Ry, -18436.445842 Ha, -501681.204836 eV
Etotps = -68.939983 Ry, -34.469992 Ha, -937.976174 eV
Ekin = 17.794997 Ry, 8.897498 Ha, 242.113244 eV
Encl = -86.178285 Ry, -43.089142 Ha, -1172.515191 eV
Ehrt = 48.724182 Ry, 24.362091 Ha, 662.926204 eV
Ecxc = -27.848965 Ry, -13.924483 Ha, -378.904442 eV
(Ecc = -15.774401 Ry, -7.887201 Ha, -214.621644 eV)
Epseu= -21.431912 Ry, -10.715956 Ha, -291.595989 eV
---------------------- End of pseudopotential test ----------------------
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