[Pw_forum] IOTK error while restarting using QE4.3.1

[Prasenjit Ghosh]

Dear all,

I am using Quantum espresso 4.3.1. It has been compiled with gfortran
4.1.2 and openmpi-1.5. The code has been compiled on a desktop having
Intel(R) Core(TM)2 Quad CPU Q9650.

When I am trying to restart the scf calculation it is giving me the
following IOTK error:

# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_scan_end (iotk_scan.spp:233)
# CVS Revision: 1.23
# foundl
# ERROR IN: iotk_close_read (iotk_files.spp:645)
# CVS Revision: 1.20

However, the same input file restarts perfectly fine for QE-4.2.1
compiled in the same machine using the same versions of gfortran and
mpi.

The input file for bulk PbS is given below:

&CONTROL
 calculation = 'scf',
 prefix='Pb-S',
 restart_mode = 'restart',
 tstress = .TRUE.,
 tprnfor=.true.
 pseudo_dir ='.',
 outdir='.'
 wf_collect=.true.
/
&SYSTEM
 ibrav=  2,
 celldm(1) = 11.37,
 nat=  2,
 ntyp= 2,
 nspin = 1,
 ecutwfc = 40.,
 ecutrho=400
 /
&ELECTRONS
   conv_thr=1.0d-8,
   mixing_mode = 'plain'
   mixing_beta = 0.3,
/
ATOMIC_SPECIES
Pb  196.966569 Pb.pbe-d-van.UPF
S  32.0 S.pbe-van_bm.UPF
ATOMIC_POSITIONS (crystal)
Pb 0.00000 0.00000 0.00000
S 0.50000 0.50000 0.50000
K_POINTS {automatic}
8 8 8 0 0 0

Does anyone have similar experience with version 4.3.1 and gfortran
compilers? Is it some problem with the compiler or there is some bug
in QE4.3.1?

With regards,

Prasenjit

-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
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