[Pw_forum] new user problem running Si

[beaudet at uiuc.edu]

experienced PWscf users,

I have compiled the code. When I run the Si example the code crashes after the second iteration...

iteration #  2     ecut=    18.00 Ry     beta=0.70
CG style diagonalization
ethr =  7.69E-04,  avg # of iterations =  3.0
p0_3521:  p4_error: interrupt SIGSEGV: 11

when I backtrace using a debugger I get the following:

(gdb) backtrace
#0  0x000000000050ed55 in __scf__mix_type_axpy ()
#1  0x00000000004e2770 in mix_rho_ ()
#2  0x00000000004cae58 in electrons_ ()
#3  0x000000000040f39c in MAIN__ ()

I suspect a problem with the environment when I compiled the code. I'm using Intel Core2 Quad CPU Q6600 and Ubuntu 8.04 - the Hardy Heron. Below is the input file I was using. Does anyone have a idea on how I might proceed? I can provide more information if necessary.

 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='silicon',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = '/home/beaudet/espresso/espresso-4.0/pseudo/',
    outdir='/tmp/'
 /
 &system    
    ibrav=  2, celldm(1) =10.20, nat=  2, ntyp= 1,
    ecutwfc =18.0, 
 /
 &electrons
    diagonalization='cg'
    mixing_mode = 'plain'
    mixing_beta = 0.7 
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 Si  28.086  Si.vbc.UPF
ATOMIC_POSITIONS
 Si 0.00 0.00 0.00 
 Si 0.25 0.25 0.25 
K_POINTS
  10
   0.1250000  0.1250000  0.1250000   1.00
   0.1250000  0.1250000  0.3750000   3.00
   0.1250000  0.1250000  0.6250000   3.00
   0.1250000  0.1250000  0.8750000   3.00
   0.1250000  0.3750000  0.3750000   3.00
   0.1250000  0.3750000  0.6250000   6.00
   0.1250000  0.3750000  0.8750000   6.00
   0.1250000  0.6250000  0.6250000   3.00
   0.3750000  0.3750000  0.3750000   1.00
   0.3750000  0.3750000  0.6250000   3.00

Thanks,

Todd Beaudet