Dear Ben, the order of namelists in the input file is not arbitrary. You must specify namelists in this order (the one given in Doc/INPUT_PW !!!):
&CONTROL / &SYSTEM / &ELECTRONS / &IONS <= if needed / &CELL <= if needed / &PHONON <= if needed / &RAMAN <= if needed / carlo On Wed, 2004-11-03 at 15:43, B.T. Hope wrote: > Hi there, > > I am trying to perform a vc-relax calculation but keep getting the error > message > > from read_namelists : error # 1 > reading namelist ions > > > Here is my input file: > > &CONTROL > calculation = 'vc-relax' , > restart_mode = 'from_scratch' , > pseudo_dir = '/scratch/bth/Programs/Espresso/pseudo/' , > prefix = 'Co', > verbosity = 'high', > dt = 100, > tstress = .true. > tprnfor = .true. > > / > &SYSTEM > ibrav = 2, > A = 4.738, > B = 4.738, > C = 7.690, > cosAB = -0.5 , > cosAC = 0.0 , > cosBC = 0.0 , > nat = 2, > ntyp = 1, > ecutwfc = 20 , > ecutrho = 80 , > starting_magnetization = 1.0, > nspin = 2, > occupations = 'smearing', > degauss = 0.001, > / > &CELL > cell_dynamics = 'damp-pr', > / > &IONS > ion_dynamics = 'damp', > tempw = 300.0, > / > &ELECTRONS > diagonalization='$diago' > mixing_mode = 'plain' > mixing_beta = 0.7 > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > Co 58.93 Co.pbe-nd-rrkjus.UPF > ATOMIC_POSITIONS crystal > Co 0.333333333 0.666666667 0.250000000 0 0 0 > Co 0.666666667 0.333333333 0.750000000 0 0 0 > K_POINTS automatic > 2 2 1 1 1 1 > > Can anyone see what's going wrong? > > Thanks > > Ben >
