Dear Quantum Espresso Community,<br><br>I built the latest release (perhaps alpha) of QE-4.3a. Tried to look into the latest LDA -1/2 (assumed to be similar to SIC) in atomic code (ld1), and from the available test case of Silicon,<br>
I decided to check if I get a corrected band gap of bulk Si (from example05). First I generated LDA - 0.5 pseudo (input deck for the same is supplied with the distribution). Subsequently,<br>to run a band structure calculation of Si, I used the template in example05. First I did band structure calculation with Si.pz-vbc.UPF, and then another calculation with the LDA - 0.5 pseudo (Si.LDA.0.5.UPF). I checked the output of scf calculation of the latter (I am copying the portion from output):<br>
<br> <br> PseudoPot. # 1 for Si read from file Si.LDA.0.5.UPF<br> MD5 check sum: ac6493edff0fd6b486246c8fa11d17dc<br> Pseudo is Norm-conserving, Zval = 4.0<br> Generated using LDA-1/2 implemented by Leonardo Matheus Marion Jorge<br>
Using radial grid of 431 points, 2 beta functions with:<br> l(1) = 0<br> l(2) = 1<br><br> atomic species valence mass pseudopotential<br> Si 4.00 28.08600 Si( 1.00)<br>
<br> 48 Sym.Ops. (with inversion)<br><br>However, the end results of the two calculations are the same. That is the band structure and hence the band gap in two cases are same - nearly 50% underestimated. <br>Not sure if I am missing something. I have attached the two scripts: run_example-0 ==> uses LDA pseudo, and run_example ==> uses LDA - 1/2 pseudo. <br>
I shall appreciate any suggestion.<br><br>Thanks, and regards,<br><br>Rajan<br><br>Rajan K. Pandey, Ph.D.<br><br>Advisory Research Engineer,<br>Semiconductor Research & Development Center <br>India Systems & Technology Engineering Lab<br>
IBM India Pvt. Ltd.<br>MD3 1F B354<br>Manyata Embassy Business Park<br>Nagawara, Outer Ring Road<br>Bangalore - 560045, India<br>Phone: +91-80-28061262 <br>Mobile: +91-9901850981<br>Email: <a href="mailto:rajapand@in.ibm.com">rajapand@in.ibm.com</a><br>
<a href="mailto:rajanpandey@gmail.com">rajanpandey@gmail.com</a><br><br>