The libimf.a & libimf.so will not be were you installed WIEN2k. Those
two files should be were the Intel Fortran compiler was installed,
because they should come with the ifort program.
If ifort was already installed by the manager(s) of your cluster (i.e.,
administrators, help desk team, or
Dear Wien2k community,
Some days ago, I sent the the message below, but I got no answer.
I would really appreciate if someone could take a look and point if some
parameter looks like inadequate. Obviously, I would thank any hint.
Thank you again !
All the best,
Luis
Dear Prof. Gavin Abo,
thanks for your quick reply. I searched for libimf.a & libimf.so in the
remote cluster where I was installed wine2k. But I could not found them. I
already wrote the "source /path to compilevars.sh intel64" in .bashrc of my
directory/user account. Now, I want to install myself
Having tau in a file similar to case.clmsum can not be done
that easily because:
1) case.vrespsum is not the complete tau. The complete tau is calculated
only in lapw0.
2) lapw0 can write tau in a file (case.r2v), but this option "tau" was
not yet implemented in WIEN2K_13 (but this would be very
Meta GGA's have been in Wien2k for I think at least a decade.
What exactly are you trying to do? If you want to see sections of the
kinetic energy density then, by hand, you can use lapw5 for real space and
(probably) lapw3 for reciprocal space. You will need to look in the UG and
ensure that you
At
https://github.com/aoterodelaroza/critic2/blob/master/doc/user-guide.txt,
there is:
* meta-GGA: xc(rho,grad,lapl,tau,idx)
where rho is the electron density expression, grad is its gradient, lapl
is its Laplacian and tau is the kinetic energy density
In the WIEN2k 17.1 usersguide, there i
Tau is the kinetic energy density. It should be possible to print it out with
Wien2K (but I don't understand how).
I think with lapw0, but again I am stuck with the preparation of the case.in0
file.
Marta
> -Original Message-
> From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at
* Bon, Marta [2018-06-11 10:09:37 +]:
> If I have understood correctly, critic2 uses tau.clmsum (obviously, kinetic
> energy density).
>
> Is there anyone that can tell me how to print this quantity out? (Wien2K v.
> 13.1 PBE+U calculation).
>
> This is the section in the Critic2 manual fo
If I have understood correctly, critic2 uses tau.clmsum (obviously, kinetic
energy density).
Is there anyone that can tell me how to print this quantity out? (Wien2K v.
13.1 PBE+U calculation).
This is the section in the Critic2 manual for the ELF calculation:
load rho.clmsum
load tau.clmsum
l
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