| Atomic Reference Data for Electronic Structure Calculations |
|
| Tungsten; W [Xe] 4f14 5d4 6s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-15283.448822 |
-15283.526874 |
-16125.408433 |
-16102.495405 |
| Ekin |
15277.849307 |
15277.941422 |
18103.447545 |
17682.387769 |
| Ecoul |
6141.634533 |
6142.349943 |
6317.991142 |
6298.016380 |
| Eenuc |
-36404.087502 |
-36404.877489 |
-40262.783778 |
-39799.833801 |
| Exc |
-298.845160 |
-298.940751 |
-284.063342 |
-283.065753 |
|
| 1s |
-2341.042887 |
-2341.032171 |
-2532.705349 |
-2536.622246 |
|
|
|
-2341.032035 |
|
|
|
| 2s |
-384.856157 |
-384.848723 |
-437.389122 |
-438.327269 |
|
|
|
-384.842020 |
|
|
|
| 2p |
-369.013973 |
-369.005845 |
-418.610224 |
-383.958990 |
|
|
|
-369.000497 |
-369.525556 |
|
|
| 3s |
-87.867792 |
-87.858701 |
-100.764174 |
-100.986497 |
|
|
|
-87.855749 |
|
|
|
| 3p |
-80.502102 |
-80.493015 |
-92.339371 |
-84.847717 |
|
|
|
-80.490031 |
-81.715661 |
|
|
| 3d |
-66.724787 |
-66.716416 |
-67.449132 |
-66.204146 |
|
|
|
-66.711913 |
-65.125686 |
|
|
| 4s |
-17.570797 |
-17.563574 |
-20.754997 |
-20.802034 |
|
|
|
-17.557524 |
|
|
|
| 4p |
-14.495102 |
-14.488087 |
-17.251633 |
-15.494786 |
|
|
|
-14.481632 |
-14.779979 |
|
|
| 4d |
-8.879693 |
-8.873403 |
-9.001235 |
-8.746637 |
|
|
|
-8.865505 |
-8.543536 |
|
|
| 4f |
-1.550835 |
-1.547565 |
-1.281779 |
-1.239230 |
|
|
|
-1.533615 |
-1.199412 |
|
|
| 5s |
-2.396018 |
-2.418040 |
-2.893523 |
-2.900456 |
|
|
|
-2.352476 |
|
|
|
| 5p |
-1.504457 |
-1.530378 |
-1.850371 |
-1.590365 |
|
|
|
-1.456728 |
-1.489288 |
|
|
| 5d |
-0.220603 |
-0.250477 |
-0.189701 |
-0.173012 |
|
|
|
-0.171890 |
-0.162704 |
|
|
| 6s |
-0.181413 |
-0.196818 |
-0.216029 |
-0.215946 |
|
|
|
-0.159200 |
|
|
|
| Tungsten; W+ [Xe] 4f14 5d4 6s1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-15283.158697 |
-15283.270959 |
-16125.074198 |
-16102.161275 |
| Ekin |
15277.576764 |
15277.712705 |
18103.017464 |
17682.013141 |
| Ecoul |
6122.323571 |
6123.193534 |
6297.611578 |
6277.617737 |
| Eenuc |
-36384.395225 |
-36385.382404 |
-40241.835842 |
-39778.922287 |
| Exc |
-298.663807 |
-298.794794 |
-283.867398 |
-282.869866 |
|
| 1s |
-2341.307233 |
-2341.294423 |
-2532.985467 |
-2536.902211 |
|
|
|
-2341.293848 |
|
|
|
| 2s |
-385.119222 |
-385.110053 |
-437.666761 |
-438.605092 |
|
|
|
-385.102873 |
|
|
|
| 2p |
-369.277114 |
-369.267208 |
-418.888048 |
-384.236868 |
|
|
|
-369.261430 |
-369.803213 |
|
|
| 3s |
-88.131037 |
-88.120060 |
-101.041921 |
-101.264508 |
|
|
|
-88.116737 |
|
|
|
| 3p |
-80.765350 |
-80.754377 |
-92.617114 |
-85.125724 |
|
|
|
-80.751022 |
-81.993403 |
|
|
| 3d |
-66.987937 |
-66.977733 |
-67.726716 |
-66.482004 |
|
|
|
-66.972824 |
-65.403279 |
|
|
| 4s |
-17.834085 |
-17.825153 |
-21.032801 |
-21.080123 |
|
|
|
-17.818396 |
|
|
|
| 4p |
-14.758376 |
-14.749676 |
-17.529424 |
-15.772851 |
|
|
|
-14.742473 |
-15.057754 |
|
|
| 4d |
-9.142915 |
-9.135009 |
-9.278932 |
-9.024613 |
|
|
|
-9.126252 |
-8.821221 |
|
|
| 4f |
-1.814001 |
-1.809292 |
-1.559405 |
-1.517144 |
|
|
|
-1.794099 |
-1.477034 |
|
|
| 5s |
-2.659269 |
-2.680873 |
-3.171129 |
-3.178358 |
|
|
|
-2.611165 |
|
|
|
| 5p |
-1.767772 |
-1.793482 |
-2.128248 |
-1.868657 |
|
|
|
-1.714374 |
-1.767304 |
|
|
| 5d |
-0.477025 |
-0.509407 |
-0.459050 |
-0.441626 |
|
|
|
-0.413521 |
-0.430296 |
|
|
| 6s |
-0.403086 |
-0.426780 |
-0.457009 |
-0.457134 |
|
|
|
-0.351746 |
|
|
|