Hi all, I am trying to compute U for Mo in a molybdenum bronze, using Cococcioni's method. The calculation crashes. A file CRASH results with this content: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 9 reading namelist system %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Standard output shows, after lines ... Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input these lines (repeated as many times as parallel processes involved): %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine read_namelists (17): reading namelist system %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... My input file is &control title = 'a0.05' calculation = 'scf' restart_mode='from_scratch' verbosity = 'high', prefix='namo6o17', etot_conv_thr = 2.0D-6 / &system ibrav=14, celldm(1)= 5.5325, celldm(2)=0.9974, celldm(3)=2.3467, celldm(4)=0.0, celldm(5)=0.0009076, celldm(6)=-0.49868442, nat= 24, ntyp= 4, ecutwfc=30.0, ecutrho=125.0, nbnd= 150, nspin=2, starting_magnetization(1)= 0.1, starting_magnetization(2)=-0.5, starting_magnetization(3)= 0.0, starting_magnetization(4)= 0.0, occupations='smearing', smearing='mp', degauss=0.01, lda_plus_u = .true., Hubbard_U(1)=1.d-8, Hubbard_U(2)=1.d-8, # (values used in the previous run) Hubbard_alpha(1)= 0.0, # this is alpha 0 applied on atom 1 (Mo) Hubbard_alpha(2)= 0.05, # this is alpha, only applied on atom 2 (also Mo) / &electrons diagonalization='cg' startingpot = 'namo6o17' # startingwfc = 'namo6o17' # (the corresponding files from the previous run are copied in the main working directory) diago_thr_init = 1.59E-10 # (from the previous run) mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-9, / ATOMIC_SPECIES ...(pseudopotentials for all species) ATOMIC_POSITIONS crystal ....(names and coordinates of 24 atoms) K_POINTS automatic 4 4 4 0 0 0 ?Any hint on the cause of the problem? Thanks, -- Jos? C. Conesa Instituto de Cat?lisis y Petroleoqu?mica, CSIC Marie Curie 2, Cantoblanco 28049 Madrid - Spain Tel. +34-915854766