I got the following runtime error will attempting a scf on my system: Cut & Paste from my Shell below: >At line 1288 of file cegterg.f90 >Traceback: not available, compile with -ftrace=frame or -ftrace=full >At line 1288 of file cegterg.f90 >Traceback: not available, compile with -ftrace=frame or -ftrace=full >Fortran runtime error: Array section out of bounds >Fortran runtime error: Array section out of bounds >*
I'm running pwscf 4cvs3 on OS X 10.5.2 (9C7010), openmpi 1.2.4. I was running the input file below on 6 procs, 1 pool, when I got the above error msg in my shell, and 2 of the 6 pw.x instances quit. P.s. I realize I've got a ridiculously large number of k-points---I'm in in the process of converging the stress tensor with respect to ecutwfc and ecutrho, and wanted to ensure k-points were absolutely not an issue. My plan was to converge k-points next. Input File: &control calculation = 'scf' restart_mode='from_scratch' prefix='ConvTest' outdir = './ConvergenceTests' pseudo_dir = '../pseudo' tstress = .true. tprnfor = .true. / &system ibrav= 0 celldm(1) = 8.207702028 nat= 14 ntyp= 2 ecutwfc = 38 ecutrho = 380 occupations = 'smearing' degauss = 0.03 smearing = 'cold' / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / CELL_PARAMETERS {alat} 1.010363552 0.000000012 0.000000000 0.000000021 1.750048386 -0.000024105 0.000000000 -0.000012933 0.925 ATOMIC_SPECIES C 12.0107 C.pz-rrkjus.UPF.txt Li 6.941 Li_VDB_LDA_SEMI.UPF.txt ATOMIC_POSITIONS {angstrom} Li 0.000000030 2.506788198 -0.000140635 Li 2.171198117 6.271103089 -0.000356521 C 1.467363622 2.526363526 2.006309099 C 0.733070280 1.265423702 2.006682218 C 0.738585262 3.794292056 2.006616072 C 1.464475654 0.009242556 2.006460051 C 2.923841993 0.009242573 2.006460051 C 3.649732475 3.794292091 2.006616072 C 3.655247398 1.265423737 2.006682218 C 2.920954087 2.526363543 2.006309099 C 3.657326610 6.344930347 2.006451947 C 0.730991187 6.344930313 2.006451947 C 1.464091389 5.063798994 2.006936383 C 2.924226378 5.063799011 2.006936383 K_POINTS {automatic} 14 8 16 0 0 0 -Yaser Rehem Rehem Research & Consulting -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080416/faf74b66/attachment.htm