mirror of https://gitlab.com/QEF/q-e.git
54 lines
2.2 KiB
Plaintext
54 lines
2.2 KiB
Plaintext
|
|
Program LD1 v.4.0 starts ...
|
|
Today is 7May2008 at 10:47: 7
|
|
|
|
Parallel version (MPI)
|
|
|
|
Number of processors in use: 1
|
|
--------------------------- All-electron run ----------------------------
|
|
|
|
Mg
|
|
dirac relativistic calculation
|
|
|
|
atomic number is 12.00
|
|
dft =SL1-NOC lsd =0 sic =0 latt =1 beta=0.50 tr2=1.0E-14
|
|
mesh = 645 r(mesh) = 81.05220 xmin = -6.00 dx = 0.02000
|
|
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) -95.1448 -47.5724 -1294.5109
|
|
2 0 0.5 2S 1( 2.00) -6.5757 -3.2879 -89.4670
|
|
2 1 0.5 2P 1( 2.00) -4.1567 -2.0783 -56.5542
|
|
2 1 1.5 2P 1( 4.00) -4.1332 -2.0666 -56.2345
|
|
3 0 0.5 3S 1( 2.00) -0.5062 -0.2531 -6.8868
|
|
Averaged results
|
|
1 0 1S 1( 2.00) -95.1448 -47.5724 -1294.5109
|
|
2 0 2S 1( 2.00) -6.5757 -3.2879 -89.4670
|
|
2 1 2P 1( 6.00) -4.1410 -2.0705 -56.3410
|
|
3 0 3S 1( 2.00) -0.5062 -0.2531 -6.8868
|
|
|
|
eps = 6.8E-15 iter = 11
|
|
|
|
Etot = -412.002392 Ry, -206.001196 Ha, -5605.577625 eV
|
|
|
|
Ekin = 412.932906 Ry, 206.466453 Ha, 5618.237909 eV
|
|
Encl = -977.667430 Ry, -488.833715 Ha, -13301.841863 eV
|
|
Eh = 197.688585 Ry, 98.844292 Ha, 2689.689985 eV
|
|
Exc = -44.956453 Ry, -22.478227 Ha, -611.663656 eV
|
|
|
|
|
|
normalization and overlap integrals
|
|
|
|
s(1S/1S) = 1.000000 <r> = 0.1297 <r2> = 0.0227 r(max) = 0.0850
|
|
s(1S/2S) = 0.000000
|
|
s(1S/3S) = 0.000000
|
|
s(2S/2S) = 1.000000 <r> = 0.6804 <r2> = 0.5560 r(max) = 0.5353
|
|
s(2S/3S) = 0.000000
|
|
s(2P/2P) = 1.000000 <r> = 0.6579 <r2> = 0.5523 r(max) = 0.4654
|
|
s(2P/2P) = 1.000000 <r> = 0.6600 <r2> = 0.5558 r(max) = 0.4654
|
|
s(3S/3S) = 1.000000 <r> = 3.1240 <r2> = 11.6047 r(max) = 2.3991
|
|
|
|
------------------------ End of All-electron run ------------------------
|
|
|