[Pw_forum] Fortran runtime error during scf in 4.0cvs3

[Yaser Rehem]

An additional piece of information:  I don't get this error when I run  
the same input on one processor.
On Apr 16, 2008, at 12:37 PM, Yaser Rehem wrote:

> 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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