Mutlu COLAKOGULLARI mutlucolakogullari at trakya.edu.tr
Fri Jul 4 16:54:35 CEST 2014

```Hello,

I was playing with PP/example02 and I realized a difference (I am using
the latest svn version)...I given eye to projwfc.f90 but I couldn't find
the solution...I think I am missing something but what?

PROBLEM:

If I use the "mpirun -n 8 projwfc.x <ni.kpdos.in " then I got the charge
just on bands

Lowdin Charges:

Atom #   1: total charge =   4.0634, s =  0.5671, p =  1.9492, d =
1.5393, f =  0.0078
Atom #   2: total charge =   4.0572, s =  0.5624, p =  1.8897, d =
1.5971, f =  0.0080
Atom #   3: total charge =   4.0269, s =  0.5868, p =  1.8322, d =
1.6000, f =  0.0080
Atom #   4: total charge =   4.1149, s =  0.5961, p =  1.8426, d =
1.6684, f =  0.0076
Spilling Parameter:  -0.0164

BUT If I use the "mpirun -n 8 projwfc.x  -nk 1 -nd 1 -nb 1 -nt 1
<ni.kpdos.in " then I got the charge on bands and sub-bands either.

Lowdin Charges:

Atom #   1: total charge =   4.0634, s =  0.5671,
Atom #   1: total charge =   4.0634, p =  1.9492, pz=  0.5950, px=
0.6337, py=  0.7206,
Atom #   1: total charge =   4.0634, d =  1.5393, dz2=  0.4008,
dxz=  0.2394, dyz=  0.2183, dx2-y2=  0.4784, dxy=  0.2023,
Atom #   1: total charge =   4.0634, f =  0.0078, fz3=  0.0015,
fxz2=  0.0008, fyz2=  0.0012, fzx2-zy2=  0.0011, fxyz=  0.0004,
fx3-3xy2=  0.0009, f3yx2-y3=  0.0019,
Atom #   2: total charge =   4.0572, s =  0.5624,
Atom #   2: total charge =   4.0572, p =  1.8897, pz=  0.6015, px=
0.6348, py=  0.6534,
Atom #   2: total charge =   4.0572, d =  1.5971, dz2=  0.3933,
dxz=  0.2446, dyz=  0.2945, dx2-y2=  0.4629, dxy=  0.2019,
Atom #   2: total charge =   4.0572, f =  0.0080, fz3=  0.0015,
fxz2=  0.0008, fyz2=  0.0010, fzx2-zy2=  0.0015, fxyz=  0.0004,
fx3-3xy2=  0.0009, f3yx2-y3=  0.0019,
Atom #   3: total charge =   4.0269, s =  0.5868,
Atom #   3: total charge =   4.0269, p =  1.8322, pz=  0.5863, px=
0.5796, py=  0.6662,
Atom #   3: total charge =   4.0269, d =  1.6000, dz2=  0.3741,
dxz=  0.3236, dyz=  0.2714, dx2-y2=  0.4552, dxy=  0.1756,
Atom #   3: total charge =   4.0269, f =  0.0080, fz3=  0.0018,
fxz2=  0.0008, fyz2=  0.0011, fzx2-zy2=  0.0016, fxyz=  0.0005,
fx3-3xy2=  0.0006, f3yx2-y3=  0.0015,
Atom #   4: total charge =   4.1149, s =  0.5961,
Atom #   4: total charge =   4.1149, p =  1.8426, pz=  0.5829, px=
0.5688, py=  0.6909,
Atom #   4: total charge =   4.1149, d =  1.6684, dz2=  0.4034,
dxz=  0.3344, dyz=  0.2373, dx2-y2=  0.4827, dxy=  0.2108,
Atom #   4: total charge =   4.1149, f =  0.0076, fz3=  0.0016,
fxz2=  0.0007, fyz2=  0.0012, fzx2-zy2=  0.0013, fxyz=  0.0003,
fx3-3xy2=  0.0007, f3yx2-y3=  0.0018,
Spilling Parameter:  -0.0164

QUESTION: Why this difference is happening while the exact
parallelization is setted up as "-nk 1 -nd 1 -nb 1 -nt 1"?

Best wishes,

Mutlu.

--
Dr. Mutlu COLAKOGULLARI
Trakya Universitesi
Fen Fakultesi
Fizik Bölumu

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