OK thank you very much. It seems that "make depend" in the middle of the
procedure caused such incomplete binary files. I can now see many binary files
in bin/
Regards,
Mahmood
On Tuesday, September 12, 2017, 7:22:37 PM GMT+4:30, Paolo Giannozzi
wrote:
Hi Ian,
Your results sound reasonable to me, but unless I'm misunderstanding
what you are doing it sounds a bit like comparing apples and oranges.
A some-small-% underestimation of the equilibrium lattice parameter
relative to the experimental lattice constant is more or less the
correct result
The problem with fft_scalar.FFTW3.f90 is still there. You need to add
-I/share/apps/computer/fftw-3.3.6-pl2/include to IFLAGS in make.inc, then
make all
Paolo
On Tue, Sep 12, 2017 at 1:41 PM, Mahmood Naderan
wrote:
> >no ... you should see many links to executables in
You might want to look at this:
https://www.mail-archive.com/pw_forum@pwscf.org/msg28550.html
Matthieu
Ian Shuttleworth a écrit :
> Hi all
>
> First, thanks for all the replies.
>
> My thoughts are that I want vdW for the adsorbate-adsorbate interaction,
> the
>no ... you should see many links to executables in bin/
Weird... I started from scratch. Please see the output at
https://pastebin.com/HdQS6ANe
Let me know which step I missed at the make. Thanks.
Regards,
Mahmood
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Respected Sir,
One more thing I am still not able to get the solution of the error
forrtl: severe (24): end-of-file during read, unit 27, file
/home/f2013877/QE/Madhurya/pwscf.update
Image PCRoutineLineSource
pw.x 00B8E509
Hi all
First, thanks for all the replies.
My thoughts are that I want vdW for the adsorbate-adsorbate interaction,
the adsorbate-substrate interaction but not for the bulk
substrate-substrate interaction.
When setting up a surface simulation, you can first determine a bulk
lattice constant.
Respected Sir,
As you said in the previous mail that due to Fe-O and O-O distance my
molecule will not converge.
1) So to make it converge what are the changes I have to do?
2) How will it affect the molecule converge? Is there any relation between
distance and converge?
Please help me to clear
On Mon, 2017-09-11 at 17:54 +0200, Evren Ataman wrote:
> I think, the only thing you need to do is to set the name for the
> atoms of the benzene as, say C1, and set the C6 parameters for these
> C1 atoms to of C and set the rest of the atoms' C6 parameters to
> zero.
Actually you need to set
On Tue, Sep 12, 2017 at 10:07 AM, Mahmood Naderan
wrote:
I think make depend is needed to update the chain for a modified makefile,
> e.g. make.inc.
>
I don't think so: make.depend files list the dependencies of fortran files
(and a few C files) upon other fortran files
I think make depend is needed to update the chain for a modified makefile, e.g.
make.inc. Though I am not sure, but it fix the error.
One more question. I built with "make all" and I see two binary files
iotk_print_kinds.x
iotk.x
is that all?
Regards,
Mahmood
On Tuesday, September
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