<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">
<DIV>Hi</DIV>
<DIV>I am new with pwscf, so sorry if my question seems basic to you!</DIV>
<DIV>i have noticed that the code calculates the superpositon of <SPAN class=yshortcuts id=lw_1222623799_0 style="CURSOR: hand; BORDER-BOTTOM: #0066cc 1px dashed">charge density</SPAN> and wfc's from atomic configurations by two subroutines: "atomic_rho.f90" and "atomic_wfc.f90". Could anyone refer me to a text or something to know exactly what happens in these two( i mean mathematically)?</DIV>
<DIV>And i thought that we need the superposition of charge density from atomic configuration to build up the KS Hamiltonian( with the knowledge of n(r) ) and obtain the solid wfc's by diagonalizing it at the first iteration. Why do we need the superposition of wfc's from atomic configuration?</DIV>
<DIV>Thank You</DIV></DIV></DIV></div><br>
</body></html>