[Pw_forum] iotk_scan_dat & dos.x

[Paul M. Grant]

I'm having trouble doing something simple (again).the density of states of
silicon.  I keep getting during execution of dos.x the following error (the
scf calculation is fine):

 

# UNRECOVERABLE ERROR (ierr=1)

# ERROR IN: iotk_scan_dat (iotk_dat.spp:688)

# CVS Revision: 1.3

 

With input

&inputpp

    outdir =
'/home/pmpgrant/Research_Projects/DFT_Calculations/Silicon/2007_4/'

    prefix = 'Si_2007_4_K32_0'

    fildos =
'/home/pmpgrant/Research_Projects/DFT_Calculations/Silicon/2007_4/Si_2007_4_
K32_0.dos'

/

 

After running the script:

cat > Si_2007_4_K32_0.doscalc.in << EOF

&inputpp

    outdir =
'/home/pmpgrant/Research_Projects/DFT_Calculations/Silicon/2007_4/'

    prefix = 'Si_2007_4_K32_0'

    fildos =
'/home/pmpgrant/Research_Projects/DFT_Calculations/Silicon/2007_4/Si_2007_4_
K32_0.dos'

/

EOF

/home/pmpgrant/espresso-3.2/bin/dos.x < Si_2007_4_K32_0.doscalc.in >
Si_2007_4_K32_0.doscalc.out

 

Drilling and surfing around the forum archives, it seems this type of error
may be associated with multiple MB processors (I have a dual Xeon board) or
clusters.

Paul M. Grant, PhD

Principal, W2AGZ Technologies

Visiting Scholar, Applied Physics, Stanford University

EPRI Science Fellow (Retired)

IBM Research Staff Member Emeritus

 <mailto:w2agz at pacbell.net> w2agz at pacbell.net

 <http://www.w2agz.com/> http://www.w2agz.com

 

 

 

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