[Pw_forum] Fortran runtime error during scf in 4.0cvs3

[Yaser Rehem]

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

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