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eminamitani / espresso-PHrev

for revision of PH part in espresso
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Bug: strange behavior in some k and q point #2

Open eminamitani opened 5 years ago

eminamitani commented 5 years ago

For xq=Gamma, it seems OK, but for finite xq, sometimes returns strange results. Check if there is some bug.

eminamitani commented 5 years ago

The xq not equal to Gamma, the irreducible k-point array construct from the pair of original k-point and the k-point+q-point (Maybe to improve the sufficiency of calculation.) For example, Calculation of q = 0.0000000 0.3849002 0.0000000 , the k-point list becomes like this

       k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0555556
        k(    2) = (   0.0000000   0.3849002   0.0000000), wk =   0.0000000
        k(    3) = (   0.0000000   0.1924501   0.0000000), wk =   0.0555556
        k(    4) = (   0.0000000   0.5773503   0.0000000), wk =   0.0000000
        k(    5) = (   0.0000000   0.3849002   0.0000000), wk =   0.0555556
        k(    6) = (   0.0000000   0.7698004   0.0000000), wk =   0.0000000
        k(    7) = (   0.0000000  -0.5773503   0.0000000), wk =   0.0555556
        k(    8) = (   0.0000000  -0.1924501   0.0000000), wk =   0.0000000
        k(    9) = (   0.1666667   0.2886751   0.0000000), wk =   0.1111111
        k(   10) = (   0.1666667   0.6735753   0.0000000), wk =   0.0000000
        k(   11) = (   0.1666667   0.4811252   0.0000000), wk =   0.1111111
        k(   12) = (   0.1666667   0.8660254   0.0000000), wk =   0.0000000
        k(   13) = (   0.3333333   0.5773503   0.0000000), wk =   0.1111111
        k(   14) = (   0.3333333   0.9622504   0.0000000), wk =   0.0000000
        k(   15) = (   0.1666667  -0.0962250   0.0000000), wk =   0.1111111
        k(   16) = (   0.1666667   0.2886751   0.0000000), wk =   0.0000000
        k(   17) = (   0.0000000  -0.1924501   0.0000000), wk =   0.0555556
        k(   18) = (   0.0000000   0.1924501   0.0000000), wk =   0.0000000
        k(   19) = (  -0.1666667   0.0962250   0.0000000), wk =   0.1111111
        k(   20) = (  -0.1666667   0.4811252   0.0000000), wk =   0.0000000
        k(   21) = (   0.3333333  -0.1924501   0.0000000), wk =   0.1111111
        k(   22) = (   0.3333333   0.1924501   0.0000000), wk =   0.0000000
        k(   23) = (   0.0000000  -0.3849002   0.0000000), wk =   0.0555556
        k(   24) = (   0.0000000  -0.0000000   0.0000000), wk =   0.0000000
        k(   25) = (  -0.3333333   0.1924501   0.0000000), wk =   0.1111111
        k(   26) = (  -0.3333333   0.5773503   0.0000000), wk =   0.0000000
        k(   27) = (  -0.5000000   0.2886751   0.0000000), wk =   0.1111111
        k(   28) = (  -0.5000000   0.6735753   0.0000000), wk =   0.0000000
        k(   29) = (   0.1666667  -0.2886751   0.0000000), wk =   0.1111111
        k(   30) = (   0.1666667   0.0962250   0.0000000), wk =   0.0000000
        k(   31) = (  -0.3333333  -0.0000000   0.0000000), wk =   0.1111111
        k(   32) = (  -0.3333333   0.3849002   0.0000000), wk =   0.0000000
        k(   33) = (   0.3333333  -0.3849002   0.0000000), wk =   0.1111111
        k(   34) = (   0.3333333   0.0000000   0.0000000), wk =   0.0000000
        k(   35) = (  -0.5000000  -0.0962250   0.0000000), wk =   0.1111111
        k(   36) = (  -0.5000000   0.2886751   0.0000000), wk =   0.0000000
        k(   37) = (  -0.1666667  -0.4811252   0.0000000), wk =   0.1111111
        k(   38) = (  -0.1666667  -0.0962250   0.0000000), wk =   0.0000000
        k(   39) = (  -0.3333333   0.3849002   0.0000000), wk =   0.1111111
        k(   40) = (  -0.3333333   0.7698004   0.0000000), wk =   0.0000000
        k(   41) = (   0.5000000   0.0962250   0.0000000), wk =   0.1111111
        k(   42) = (   0.5000000   0.4811252   0.0000000), wk =   0.0000000`

Therefore, I need to different algorism to output el-ph matrix element at Gamma and the other q-points.

eminamitani commented 5 years ago

fix and merge it to master branch