[Wien] WIEN2k_16

Tue Dec 13 03:16:48 CET 2016

Thank you, I will check it

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Laurence Marks <L-marks at northwestern.edu>
Enviado: lunes, 12 de diciembre de 2016 05:41:16 p. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] WIEN2k_16

I just checked the single SRC_mixer.tar.gz, and cannot reproduce your error with mixer, I suspect you did not download it correctly and/or you have the old Makeflle not the new one. Did you go through the steps of configuring the system etc?

N.B., I also don't see 14.2 Version -- similarly I suspect you did not go through all the steps.

On Mon, Dec 12, 2016 at 3:00 PM, delamora <delamora at unam.mx<mailto:delamora at unam.mx>> wrote:

Thank you Professor Blaha,

I compiled it and found few errors;

1) In http://susi.theochem.tuwien.ac.at/reg_user/wien2k_download/<https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.theochem.tuwien.ac.at_reg-5Fuser_wien2k-5Fdownload_&d=CwMFAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=6JDCJ99ar95TqgtOoXy0kNfePSNvfu6vUML1O5GflLA&s=cchp6zpNtDBLeMuObcG1dk6VZqRB4ENUUF14mew7bzI&e=>

XCRYSDENS<https://urldefense.proofpoint.com/v2/url?u=http-3A__www.xcrysden.org&d=CwMFAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=6JDCJ99ar95TqgtOoXy0kNfePSNvfu6vUML1O5GflLA&s=MJCZ3TqONxaY8iUhiwciFW991jaC8U0YcUZS8abfM78&e=> => XCRYSDEN<https://urldefense.proofpoint.com/v2/url?u=http-3A__www.xcrysden.org&d=CwMFAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=6JDCJ99ar95TqgtOoXy0kNfePSNvfu6vUML1O5GflLA&s=MJCZ3TqONxaY8iUhiwciFW991jaC8U0YcUZS8abfM78&e=>

2) in siteconfig it says

version 14.2 and date july/15 => version 16 and date december /16

3) I compiled it and found an error

----------

Compile time errors (if any) were:
SRC_mixer/compile.msg:make: *** [RegGCV.f] Error 1
----------
so I tried to see the file "compile.msg" and I did not find it

I also tried to find it in other SRC directories with no exit.

Saludos

               Pablo

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> en nombre de Peter Blaha <pblaha at theochem.tuwien.ac.at<mailto:pblaha at theochem.tuwien.ac.at>>
Enviado: lunes, 12 de diciembre de 2016 12:07:22 p. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] WIEN2k_16

Dear WIEN2k users,

Finally, after a delay of almost one year, a new version is ready for
distribution. WIEN2k_16 contains a lot of improvements and bug fixes and
is a highly recommended, important update.

lapw0: new meta-GGAs, the libxc-library and plotting of tau, ..

lapw1: faster matrix routines (in real-sequential mode, in NMR-mode (all
eigenvalues) and in mpi-parallel mode (ELPA). It supports now HDLOs
(basis with d^2 u(r) / d^2 E) for better linearization (mainly for d-
and f-atoms and large spheres) and together with a larger NLSMAX value
(case.in1) you can use large atomic spheres without loss of accuracy.

lapwso: bug-fixes in mpi version (non-squared processor grids)

lapw2: support for multiple LOs and HDLOs, dmats in lapw2

hf: significant speedup (3 different modes for mpi-parallelization)

mixer: new version

x_nmr: Knight shift for metals, disk-space saving option

BerryPI and wien2wannier: new versions

various other changes, improved numerical stability (L.Marks), new
scripts (Cgrace ...), support for SLURM (srun) queuing systems, ...
----------------------------------------------------------------

As usual, your wien2k-account is still valid for download of the new
version at http://www.wien2k.at<https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at&d=CwMFAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=6JDCJ99ar95TqgtOoXy0kNfePSNvfu6vUML1O5GflLA&s=swRTxK4bx35ihm7rMm_zG78ElIPPSKsMTGqne8MLUxw&e=>

Peter Blaha
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at<mailto:blaha at theochem.tuwien.ac.at>    WIEN2k: http://www.wien2k.at<https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at&d=CwMFAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=6JDCJ99ar95TqgtOoXy0kNfePSNvfu6vUML1O5GflLA&s=swRTxK4bx35ihm7rMm_zG78ElIPPSKsMTGqne8MLUxw&e=>
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--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu<http://www.numis.northwestern.edu> ; Corrosion in 4D: MURI4D.numis.northwestern.edu<http://MURI4D.numis.northwestern.edu>
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent<http://www.cfw.org/100-percent>
Co-Editor, Acta Cryst A
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