Dear experts,
I encountered a convergence problem when I wanted to calculate the bandstructure of a configuration using SOGGA method. The calculation did not converge even though the iteration step had been set up to 500. I am afraid that even I set the iteration step to 1000, it cannot converge, either. Please see the attached .py file for this calculation. The .log file is too large to be posted here.
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+------------------------------------------------------------------------------+
| Density Matrix Report DM DM[D] DD |
+------------------------------------------------------------------------------+
| 0 W [ 2.961 , 5.159 , 29.857 ] 7.33600 7.19113 0.52713 |
| 1 Te [ 0.988 , 0.578 , 31.435 ] 8.71712 7.13326 -0.14962 |
| 2 Te [ 2.961 , 3.572 , 32.096 ] 7.82671 7.79577 -0.37752 |
| 3 W [ 0.987 , 3.136 , 30.152 ] 7.33618 7.19098 0.52716 |
| 4 Te [ 2.962 , 1.701 , 28.576 ] 8.71509 7.13522 -0.14969 |
| 5 Te [ 0.987 , 4.724 , 27.914 ] 7.82768 7.79486 -0.37746 |
+------------------------------------------------------------------------------+
| 496 E = -114.21 dE = 7.083951e-05 dH = 7.248292e-04 |
+------------------------------------------------------------------------------+
|--------------------------------------------------|
Calculating Eigenvalues : ==================================================
Calculating Density Matrix : ==================================================
+------------------------------------------------------------------------------+
| Density Matrix Report DM DM[D] DD |
+------------------------------------------------------------------------------+
| 0 W [ 2.961 , 5.159 , 29.857 ] 7.33598 7.19116 0.52713 |
| 1 Te [ 0.988 , 0.578 , 31.435 ] 8.71710 7.13328 -0.14962 |
| 2 Te [ 2.961 , 3.572 , 32.096 ] 7.82688 7.79559 -0.37753 |
| 3 W [ 0.987 , 3.136 , 30.152 ] 7.33621 7.19094 0.52715 |
| 4 Te [ 2.962 , 1.701 , 28.576 ] 8.71502 7.13529 -0.14968 |
| 5 Te [ 0.987 , 4.724 , 27.914 ] 7.82764 7.79491 -0.37745 |
+------------------------------------------------------------------------------+
| 497 E = -114.21 dE = 1.379775e-05 dH = 1.007962e-03 |
+------------------------------------------------------------------------------+
|--------------------------------------------------|
Calculating Eigenvalues : ==================================================
Calculating Density Matrix : ==================================================
+------------------------------------------------------------------------------+
| Density Matrix Report DM DM[D] DD |
+------------------------------------------------------------------------------+
| 0 W [ 2.961 , 5.159 , 29.857 ] 7.33595 7.19118 0.52713 |
| 1 Te [ 0.988 , 0.578 , 31.435 ] 8.71709 7.13329 -0.14962 |
| 2 Te [ 2.961 , 3.572 , 32.096 ] 7.82666 7.79581 -0.37753 |
| 3 W [ 0.987 , 3.136 , 30.152 ] 7.33616 7.19100 0.52716 |
| 4 Te [ 2.962 , 1.701 , 28.576 ] 8.71503 7.13528 -0.14969 |
| 5 Te [ 0.987 , 4.724 , 27.914 ] 7.82758 7.79498 -0.37744 |
+------------------------------------------------------------------------------+
| 498 E = -114.209 dE = 1.085760e-04 dH = 8.330157e-04 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Density Matrix Report DM DM[D] DD |
+------------------------------------------------------------------------------+
| 0 W [ 2.961 , 5.159 , 29.857 ] 7.33575 7.19138 0.52713 |
| 1 Te [ 0.988 , 0.578 , 31.435 ] 8.71713 7.13325 -0.14961 |
| 2 Te [ 2.961 , 3.572 , 32.096 ] 7.82588 7.79662 -0.37750 |
| 3 W [ 0.987 , 3.136 , 30.152 ] 7.33604 7.19112 0.52716 |
| 4 Te [ 2.962 , 1.701 , 28.576 ] 8.71514 7.13516 -0.14969 |
| 5 Te [ 0.987 , 4.724 , 27.914 ] 7.82658 7.79594 -0.37748 |
+------------------------------------------------------------------------------+
| 499 E = -114.209 dE = 1.434497e-05 dH = 8.131609e-04 |
+------------------------------------------------------------------------------+
| |
| Fermi Level = -5.478226 eV |
+------------------------------------------------------------------------------+
################################################################################
# #
# Warning: The calculation did not converge to the requested tolerance! #
# #
################################################################################
+------------------------------------------------------------------------------+
| |
| DFT Calculation [Finished Wed Jul 19 14:56:15 2017] |
| |
+------------------------------------------------------------------------------+
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I want to know, if there is something I can do to improve the convergence of the calculation?
Thank you very much for your time and kind help!
