[Wien] WIEN2k_16

Tue Dec 13 00:41:16 CET 2016

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> 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> en nombre de Peter
> Blaha <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    WIEN2k: http://www.wien2k.at
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> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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