mirror of https://gitlab.com/QEF/q-e.git
20f3830a9b
1) The code was not working correctly with only one k point; 2) In the case of metals the weights wk(ikk) must be used instead of wg(ikk,ibnd) in sums over k points (courtesy of Tommaso Gorni); The effect of this bug was small when small smearing was used. 3) The code was not working correctly with ultrasoft pseudopotentials, because there was a missing term in the external potential due to the augmentation part (I thank Andrea Dal Corso for helping to solve this problem!). This problem was not detected before, because I tested the code on Si and Al, which have small augmentation part, whereas Ag is a good benchmark system. To this end, I removed the example of Si with USPP and added an example of Ag with USPP. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11877 c92efa57-630b-4861-b058-cf58834340f0 |
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| .. | ||
| reference | ||
| Al.pw-in | ||
| Al.tddfpt-eels-in | ||
| Al.tddfpt_pp-in | ||
| Makefile | ||