[Pw_forum] Problem with newly implemented LDA -1/2 in atomic code (ld1)

[Rajan Pandey]

Dear Quantum Espresso Community,

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,
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,
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):


     PseudoPot. # 1 for Si read from file Si.LDA.0.5.UPF
     MD5 check sum: ac6493edff0fd6b486246c8fa11d17dc
     Pseudo is Norm-conserving, Zval =  4.0
     Generated using LDA-1/2 implemented by Leonardo Matheus Marion Jorge
     Using radial grid of  431 points,  2 beta functions with:
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Si             4.00    28.08600     Si( 1.00)

     48 Sym.Ops. (with inversion)

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.
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.
I shall appreciate any suggestion.

Thanks, and regards,

Rajan

Rajan K. Pandey, Ph.D.

Advisory Research Engineer,
Semiconductor Research & Development Center
India Systems & Technology Engineering Lab
IBM India Pvt. Ltd.
MD3 1F B354
Manyata Embassy  Business Park
Nagawara, Outer Ring Road
Bangalore - 560045, India
Phone: +91-80-28061262
Mobile: +91-9901850981
Email: rajapand at in.ibm.com
            rajanpandey at gmail.com
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