Dear Vivek, Where did you get the pseudopotentials? I am asking this because with USPP epsilon.x doesn’t work and with the NC PP that I used, I got divide by zero error. Please it will be of great help if you let me know the source of the PP.
On Thursday, April 16, 2020, Vivek Christhunathan <[email protected]> wrote: > 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: [email protected] > Phone: +353 899811181, +91 9600752742 > >
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