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 B?lumu