Dear QE users, When I run epsilon.x, I received the following error message such as '*non unifrom kpt grid'.* And I added nosym = .TRUE. and noinv = .TRUE. in to my epsilon.x input file by reading other related threads but I got an another error message such as '*reading namelist ENERGY_GRID'*.
How can I solve this problem to find an absorption spectrum of my system? I have tried a lot to rectify this error by reading all the related threads from QE but I couldn't solve. I would be very grateful if you help me out in this regard. My input file is attached below. Thanks in advance. # scf cal: &control calculation = 'scf' restart_mode = 'from_scratch' prefix = 'TiLaO2' !tstress = .true. !tprnfor = .true. pseudo_dir = './' outdir = './outTiLaO2' !wf_collect=.true. !forc_conv_thr = 1d-5 !etot_conv_thr = 1D-6 / &system ibrav = 0 celldm(1) = 14.1 nat = 24 ntyp = 3 ecutwfc = 45.0 ecutrho = 600.0 occupations='smearing', smearing='gaussian', degauss=0.02 nosym = .true. nbnd = 250 !input_dft = 'pbe0' / &electrons !mixing_beta = 0.2, !conv_thr = 1.0d-10, !electron_maxstep = 200, !diagonalization='cg' / &IONS !ion_dynamics = 'bfgs' / &cell !cell_factor = 3 / ATOMIC_SPECIES Ti 47.867 Ti.UPF La 138.9055 La.UPF O 16.00 O.UPF CELL_PARAMETERS (alat) 0.970433204 0.000000000 0.000000000 0.000000000 0.485978167 0.000000000 0.000000000 0.000000000 1.175525500 ATOMIC_POSITIONS (crystal) Ti 0.009094487 0.000000000 0.002015229 Ti 0.490905513 0.000000000 0.002015229 Ti 0.250000000 0.500000000 0.490725356 La 0.750000032 0.500000000 0.508800424 Ti 0.000769873 0.500000000 0.229350411 Ti 0.499230127 0.500000000 0.229350411 Ti 0.250000000 0.000000000 0.742953212 Ti 0.750000032 0.000000000 0.795621939 O 0.008611878 0.000000000 0.218707131 O 0.491388122 0.000000000 0.218707131 O 0.250000000 0.500000000 0.711522210 O 0.750000032 0.500000000 0.791402124 O 0.019968127 0.500000000 0.437935831 O 0.480031873 0.500000000 0.437935831 O 0.250000000 0.000000000 0.965224113 O 0.750000032 0.000000000 1.010110028 O 0.250000000 0.000000000 0.526310836 O 0.750000032 0.000000000 0.594454704 O 0.012728211 0.500000000 0.011818103 O 0.487271789 0.500000000 0.011818103 O 0.250000000 0.500000000 0.253384075 O 0.750000032 0.500000000 0.243781210 O 0.003322358 0.000000000 0.783028197 O 0.496677642 0.000000000 0.783028197 K_POINTS automatic 3 3 3 1 1 1 # epsilon.x: &INPUTPP calculation = 'eps' prefix = 'TiLaO2' outdir = './outTiLaO2' / &energy_grid smeartype='gauss', intersmear=0.1, !intrasmear=0.0d0, wmax=30.0, wmin=0.0, nw=1000, !shift=0.0d0, nosym = .TRUE. noinv = .TRUE. / Kind Regards, Vivek C __________________________________ Vivek Christhunathan PhD researcher Mechanical Engineering College of Engineering and Informatics Room 2053 Alice Perry Engineering Building National University of Ireland Galway Ireland E-mail: v.christhunath...@nuigalway.ie Phone: +353 899811181, +91 9600752742
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