[Pw_forum] Testing Espresso with different pseudopotentials

Diego Davila Foyo diego.davila at ipicyt.edu.mx
Thu Feb 6 21:15:44 CET 2014


Hello, I have compiled Espresso 5.0.2 with mvapich2, Intel compilers
and FFt3 as well from Intel, but when I run the test PW/test, some of
them pass and others fail (the majority), and it runs the test
"cluster1"  it stopped and print the following information on the
screen:

cluster1...########################################################################################################################

# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=2)
# ERROR IN: iotk_getline (iotk_scan.f90:947)
# CVS Revision: 1.23
#
iostat=-1
# ERROR IN: iotk_scan_tag (iotk_scan.f90:593)
# CVS Revision: 1.23
# ERROR IN: iotk_scan (iotk_scan.f90:821)
# CVS Revision: 1.23
# ERROR IN: iotk_scan_end (iotk_scan.f90:241)
# CVS Revision: 1.23
# foundl
########################################################################################################################

I read somewhere that a reason of this could be that my
pseudopotentials were not updated. then I overwrote, accidentally, the
file N.pbe-kjpaw.UPF by N.pbe-n-kjpaw_psl.0.1.UPF and it worked, but
there are some differences between the ref file and my actual output
so I wanted to know which is the difference between both files.

Thanks in advance.

Diego Dávila.
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