Dear all I am doing a gipaw calculation for a system composed of C, H and O. the scf was done, however, I constantly get the
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from davcio : error # 10 error while reading from file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Here is my input for scf: &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , pseudo_dir = './' outdir = './tmp' tprnfor = .true. / &SYSTEM ibrav = 0 celldm(1) = 1.520678192 nat = 80 ntyp = 3 ecutwfc = 100.0 ecutrho = 1000.0 nosym = .true. / &electrons diagonalization='cg' mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES C 12.00000 C.pbe-tm-gipaw.UPF O 16.00000 O.pbe-tm-gipaw.UPF H 1.00000 H.pbe-tm-gipaw.UPF K_POINTS automatic 1 1 1 1 1 1 CELL_PARAMETERS (alat= 1.52067819) 14.045234589 -0.371585797 -3.502375459 0.596202134 9.598755317 -1.512618322 -3.436541723 0.010761788 14.451185117 ATOMIC_POSITIONS (crystal) Here is my input for nmr &inputgipaw job = 'nmr' tmp_dir = './tmp/' q_gipaw = 0.01 spline_ps = .true. use_nmr_macroscopic_shape = .true. / -- Ms. Xue Yong(??) Department of Physics and Engineering Physics University of Saskatchewan 116 Science Place Saskatoon, SK S7N 5E2 Canada Tel: +1 306 261 2369 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130516/1813944f/attachment.html
