[SIESTA-L] the normalization of the molecular orbitals

hi, I have just done some tests about the normalization of the molecular orbitals ,my test example is H2O, the method is simple ,i just added these codes in diagg.F : do ie=1,nuo tem=0.0d0 do io=1,nuotot do jo=1,nuotot tem=tem+

[SIESTA-L] PDOS error

Dear users, After compiling the pdos code in the Util/pdosxml directory, I tested it on h2o_dos.PDOS input file but I keep getting the folowing message:   Found nspin element data array full   and the ouput file is empty. I increased to NMAX in m_pdos.f90 from 4000 to 40 but I still get the