= EXIT CODE: 9
> = CLEANING UP REMAINING PROCESSES
> = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
> ===
> YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
> This typically refers to a problem with your application.
> Please see the FAQ page for debugging suggestions.
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GES
>
> ===
> YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
> This typically refers to a problem with your application.
> Please see the FAQ page for debugging suggestions.
>
>
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--
Khadije Khalili
Ph.D Student of Solid-State Physics
Department of Physics
University of Mazandaran
Babolsar, Iran
kh.khalili at stu.umz.ac.ir
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Thank you very much for your reply, it is really appreciated. I will changed
all parameters of my input file. I have a planer molecule in X-Y plane and I
want to use a planar lead in Y-Z. I realized I have to change the transmission
direction to Z.
Good!
Could I have a lead in X-Y plane an
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>
> Dr. Gabriele Sclauzero
> Materials Theory - ETHZ
> ETH Zurich, HIT G 43.2
> Wolfgang-Pauli-Str. 27
> 8093 Z?rich, Switzerland
>
> Phone +41 44 633 94 10
> Fax +41 44 633 14 59
> gabriele.sclauzero at mat.ethz.ch<mailto:gabriele.sclauzero at mat.ethz.ch>
> www.theory.mat.ethz.ch
>
>
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--
Khadije Khalili
Ph.D Student of Solid-State Physics
Department of Physics
University of Mazandaran
Babolsar, Iran
kh.khalili at stu.umz.ac.ir
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Dear All,
I've been asked by some colleagues working on a FP7 HPC project if
there are any QE users that do materials modelling for fusion
applications.
Apparently in ITER meetings it has often been mentioned that QE
is being used for these, but it's not clear who are the interested
parties -
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Dear James
Hard to help you without seeing the PP files or their generation input files.
Where did you find the PPs? I do not spot them in the online library...
Yours
Giuseppe
Giuseppe Mattioli
ISM-CNR
Italy
Quoting James Mao :
> Dear users,
>
>
>
> I am trying to calculate NMR chemical shifts
Hi Giuseppe,
The PPs part in my input is:
ATOMIC_SPECIES
Al 26.98 Al.pbe-tm-gipaw-dc.UPF
O 16.00 O.pbe-tm-new-gipaw-dc.UPF
P 30.97 P.pbe-tm-new-gipaw-dc.UPF
I got these PP files from here:
https://sites.google.com/site/dceresoli/pseudopotentials
I always use them for GIPAW calculations
am studying its
vibrational modes and using ph.x will take a couple of months on the
computational resources that i have.
Thanks,
wee liat
Carnegie Mellon University
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Dear James
I did not know that Davide put his own PP library online... Thanks for
sharing!
As far as I can see, there seems to be no intrinsic reason because
these pseudopotentials should behave so badly in vc-relax (or even
relax) calculations. But they are Troullier-Martins norm conserving
ity
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