Thank you very much for your explanation!
The followings are part of the .log file about the SCF iteration (the full file is too big to be posted here). Could you please have a loot at it to see what's wrong with it?
Thanks a lot again for your kind help!
------------------------------------------------------------
|--------------------------------------------------|
Calculating Density Matrix : ==================================================
+------------------------------------------------------------------------------+
| Density Matrix Report DM DM[D] DD |
+------------------------------------------------------------------------------+
| 0 Te [ 16.799 , 0.875 , 0.801 ] 7.29316 7.29194 -1.41489 |
| 1 Te [ 13.695 , 2.624 , 1.739 ] 0.11796 0.11840 -15.76363 |
| 2 W [ 15.353 , 0.875 , 3.303 ] 6.29553 6.29539 -1.40908 |
| 3 Te [ 17.473 , 2.624 , 3.891 ] -0.09463 -0.09465 -16.18927 |
| 4 Te [ 13.022 , 0.875 , 4.836 ] 6.81351 6.81183 -2.37466 |
| 5 W [ 15.142 , 2.624 , 5.509 ] 5.36223 5.36642 -3.27135 |
| 6 Te [ 16.799 , 0.875 , 7.111 ] 4.26804 4.26763 -7.46433 |
| 7 Te [ 13.695 , 2.624 , 8.048 ] 4.52539 4.52769 -6.94692 |
| 8 W [ 15.353 , 0.875 , 9.612 ] 9.01083 9.01866 4.02949 |
... ...
| 83 W [ 14.628 , 2.624 , 88.339 ] 4.99012 5.02517 -3.98470 |
+------------------------------------------------------------------------------+
| 498 E = -747.46 dE = 5.595637e+01 dH = 2.538735e+02 |
+------------------------------------------------------------------------------+
|--------------------------------------------------|
Calculating Density Matrix : ==================================================
+------------------------------------------------------------------------------+
| Density Matrix Report DM DM[D] DD |
+------------------------------------------------------------------------------+
| 0 Te [ 16.799 , 0.875 , 0.801 ] 6.79753 6.84718 -2.35530 |
| 1 Te [ 13.695 , 2.624 , 1.739 ] 0.17277 0.17969 -15.64754 |
| 2 W [ 15.353 , 0.875 , 3.303 ] 6.41454 6.41024 -1.17522 |
| 3 Te [ 17.473 , 2.624 , 3.891 ] -0.09635 -0.09908 -16.19542 |
| 4 Te [ 13.022 , 0.875 , 4.836 ] 6.15977 6.15823 -3.68200 |
| 5 W [ 15.142 , 2.624 , 5.509 ] 5.34169 5.33755 -3.32076 |
| 6 Te [ 16.799 , 0.875 , 7.111 ] 5.57543 5.56182 -4.86275 |
| 7 Te [ 13.695 , 2.624 , 8.048 ] 4.90536 4.89295 -6.20169 |
| 8 W [ 15.353 , 0.875 , 9.612 ] 9.02604 9.02771 4.05374 |
... ...
| 83 W [ 14.628 , 2.624 , 88.339 ] 2.57530 2.48627 -8.93844 |
+------------------------------------------------------------------------------+
| 499 E = -667.988 dE = 7.947253e+01 dH = 2.527983e+02 |
+------------------------------------------------------------------------------+
################################################################################
# #
# Warning: The calculation did not converge to the requested tolerance! #
# #
################################################################################