<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; ">Dear PWSCF users,</div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; ">I encountered a problem while calculating the projected dos. </div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; ">When I run projwfc, the following error comes,</div><div> <br></div><div style="background-color: transparent; "><div style="background-color: transparent; ">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div style="background-color: transparent; "> task # 7</div><div style="background-color: transparent; "> from projwfc : error #
1</div><div style="background-color: transparent; "> reading projwfc namelist</div><div style="background-color: transparent; "> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div style="color: rgb(0, 0, 0); font-family: 'times new roman', 'new york', times, serif; font-size: 16px; font-style: normal; "><br></div><div style="color: rgb(0, 0, 0); font-family: 'times new roman', 'new york', times, serif; font-size: 16px; font-style: normal; background-color: transparent; "><br></div></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 16px; color: rgb(0, 0, 0); background-color: transparent; font-style: normal; ">Here is my input file,can anybody hint on what mistake I am committing??</div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 16px; color: rgb(0, 0, 0); background-color: transparent; font-style: normal;
"><br></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 16px; color: rgb(0, 0, 0); background-color: transparent; font-style: normal; ">----------------------------------------------------------------------------------------</div><div style="background-color: transparent; "><div style="background-color: transparent; "> &CONTROL</div><div style="background-color: transparent; "> title = 'rutile' ,</div><div style="background-color: transparent; "> calculation = 'nscf',</div><div style="background-color: transparent; "> restart_mode = 'restart' ,</div><div style="background-color: transparent; "> outdir =
'/home/assaa/sw/PWSCF/TiO2-R/bulk/v1/k-446' ,</div><div style="background-color: transparent; "> pseudo_dir = '/home/assaa/pseudo' ,</div><div style="background-color: transparent; "> prefix = 'tio2-v1' ,</div><div style="background-color: transparent; "> nstep = 100 ,</div><div style="background-color: transparent; "> tstress = .true. ,</div><div style="background-color: transparent; "> tprnfor = .true. ,</div><div style="background-color: transparent; "> forc_conv_thr = 1.0D-2 ,</div><div style="background-color: transparent;
"><br></div><div style="background-color: transparent; "> /</div><div style="background-color: transparent; "> &SYSTEM</div><div style="background-color: transparent; "> ibrav = 6,</div><div style="background-color: transparent; "> celldm(1) = 8.679511466,</div><div style="background-color: transparent; "> celldm(3) = 0.644 , </div><div style="background-color: transparent; "> nat = 6,</div><div style="background-color: transparent; "> ntyp = 2,</div><div style="background-color: transparent; ">
ecutwfc = 30 ,</div><div style="background-color: transparent; "> nspin = 1 ,</div><div style="background-color: transparent; "> </div><div style="background-color: transparent; "><br></div><div style="background-color: transparent; "> /</div><div style="background-color: transparent; "> &ELECTRONS</div><div style="background-color: transparent; "> electron_maxstep = 100 ,</div><div style="background-color: transparent; "> startingpot = 'atomic' ,</div><div style="background-color: transparent; "> mixing_beta = 0.5 ,</div><div style="background-color: transparent; ">
diagonalization = 'cg' ,</div><div style="background-color: transparent; "> conv_thr = 1.D-6,</div><div style="background-color: transparent; "><br></div><div style="background-color: transparent; "> /</div><div style="background-color: transparent; "> &IONS</div><div style="background-color: transparent; "> /</div><div style="background-color: transparent; "> &CELL</div><div style="background-color: transparent; "> cell_dofree = 'all' ,</div><div style="background-color: transparent; "> /</div><div style="background-color: transparent; "> &INPUTPP</div><div style="background-color: transparent; "> prefix = 'tio2-v1',</div><div style="background-color: transparent; "> outdir = './',</div><div style="background-color: transparent; "> io_choice = 'both',</div><div style="background-color: transparent; "> Emax
= 20,</div><div style="background-color: transparent; "> deltaE = 0.01,</div><div style="background-color: transparent; "> smoothing = 0.3,</div><div style="background-color: transparent; "><br></div><div style="background-color: transparent; ">/</div><div style="background-color: transparent; ">ATOMIC_SPECIES</div><div style="background-color: transparent; ">Ti 47.867 Ti.pbe-sp-van_ak.UPF</div><div style="background-color: transparent; ">O 16 O.pbe-van_ak.UPF</div><div style="background-color: transparent; "><br></div><div style="background-color: transparent; ">ATOMIC_POSITIONS (Angstrom)</div><div style="background-color: transparent; ">Ti 0.000000000 0.000000000 0.000000000</div><div style="background-color: transparent; ">Ti 2.296500000 2.296500000 1.479000000</div><div style="background-color: transparent; ">O 1.400900000
1.400900000 0.000000000</div><div style="background-color: transparent; ">O 3.192100000 3.192100000 0.000000000</div><div style="background-color: transparent; ">O 3.697400000 0.895600000 1.479000000</div><div style="background-color: transparent; ">O 0.895600000 3.697400000 1.479000000</div><div style="background-color: transparent; "><br></div><div style="background-color: transparent; ">K_POINTS automatic</div><div style="background-color: transparent; ">4 4 6 0 0 0</div><div style="background-color: transparent; "><br></div><div style="color: rgb(0, 0, 0); font-family: 'times new roman', 'new york', times, serif; font-size: 16px; font-style: normal; background-color: transparent; "><br></div><div style="color: rgb(0, 0, 0); font-family: 'times new roman', 'new york', times, serif; font-size: 16px; font-style:
normal; background-color: transparent; ">--------------------------------------------------------------------------------------</div><div style="color: rgb(0, 0, 0); font-family: 'times new roman', 'new york', times, serif; font-size: 16px; font-style: normal; background-color: transparent; ">thanks in advance</div><div style="color: rgb(0, 0, 0); font-family: 'times new roman', 'new york', times, serif; font-size: 16px; font-style: normal; background-color: transparent; "><br></div><div style="color: rgb(0, 0, 0); font-family: 'times new roman', 'new york', times, serif; font-size: 16px; font-style: normal; background-color: transparent; ">Assa Aravindh,</div><div style="color: rgb(0, 0, 0); font-family: 'times new roman', 'new york', times, serif; font-size: 16px; font-style: normal; background-color: transparent; ">Post Doc,</div><div style="color: rgb(0, 0, 0); font-family: 'times new roman', 'new york', times, serif; font-size: 16px; font-style:
normal; background-color: transparent; ">IMSC, chennai, India. </div></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "> </div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><br></div></div></body></html>