[Pw_forum] Fortran runtime error during scf in 4.0cvs3
Yaser Rehem
yrehem at mac.com
Wed Apr 16 21:37:21 CEST 2008
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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