Re: [Wien] WIEN2k_16

2016-12-21 Thread Elias Assmann 
On 12/20/2016 11:45 PM, Martin Kroeker wrote:
>> [1m init_lapw finished ok (B;[m
>> -
>> this seems strange, but does not give a problem
> 
> …

By the way, Martin, both of your replies in this thread do not show up
as such in my mail client, there is no line like ‘delamora wrote:’ above
the quote, there is not even a ‘Re:’ in the subject.  This makes it
difficult to place the message into the proper context.  (Although, too
be fair, the archive somehow manages to place your messages properly
.)

Just saying.


Elias

-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz   



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Re: [Wien] WIEN2k_16

2016-12-21 Thread Elias Assmann 
On 12/21/2016 09:34 AM, Peter Blaha wrote:
> The strange symbols should not matter, but if you don't like them,
> either fix your Linux, or modify init_lapw setting   bold and normal
> 
> set bold=
> set normal=

FWIW, you can detect whether STDIN is a terminal using `tty':

$ tty # returns 0
/dev/pts/6
$ tty 

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Re: [Wien] WIEN2k_16

2016-12-21 Thread Peter Blaha 

The script uses tput bold   and   tput sgr0
to switch between normal and bold output.

On all computers where I have access, this works, but of course there 
might be some Linux installation where it does not.


Usually it needs   terminfo  capability and the definition of a TERM.

You can always test it directly in a terminal, typing   "tput bold", and 
then see if you then get everything in bold.


The strange symbols should not matter, but if you don't like them, 
either fix your Linux, or modify init_lapw setting   bold and normal


set bold=
set normal=


On 12/20/2016 11:45 PM, Martin Kroeker wrote:

[1m init_lapw finished ok (B;[m
-
this seems strange, but does not give a problem


Apparently somebody thought it would be a good idea to include control
characters to switch portions of the script output to boldface ? Either your
terminal (emulation) program does not support the control sequences used
or - more likely - these got mangled so that only the printable portions
of them are shown verbatim.
Try editing the init_lapw script, close to its start you will find a
comment heading "functions & subroutines". One of the entries there
starts with "alias outputscreen" - change the word "echo" on that line
to read "echo -e" (which tells the "echo" tool to pass along any control
characters in the text it is given to emit)



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--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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Re: [Wien] WIEN2k_16

2016-12-16 Thread delamora 
In the initialization;
-
This is in general the recommended way of initialization (except for 
antiferromagnets, supercells and slabs).
Specify RKMAX and K-mesh, adopted to your problem.


adopted => adapted


De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora 
<delam...@unam.mx>
Enviado: jueves, 15 de diciembre de 2016 01:29:56 p. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] WIEN2k_16



It is me again,
in the initialization instead of having the steps in BOLD
-
next is setrmt
next is nn

It has this structure;
--
[1m next is setrmt (B
[1m next is nn (B






Now I was able to compile and run WIEN2k-16.1

But I found in the initialize calculation that it starts with;

--

[1m next is setrmt (B
[1m next is nn (B
specify nn-bondlength factor
---

and it finishes with;

-> new Na-2.in0 generated
[1m init_lapw finished ok (B
-

this seems strange, but does not give a problem

Pablo


De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora 
<delam...@unam.mx>
Enviado: jueves, 15 de diciembre de 2016 12:28:36 p. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] WIEN2k_16


Thank you very much


Pablo


De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Martin Kroeker 
<mar...@ruby.chemie.uni-freiburg.de>
Enviado: jueves, 15 de diciembre de 2016 01:58:58 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] WIEN2k_16

> cut: los campos y posiciones se numeran a partir de 1
This was discussed here barely two days ago - see messages titled
"Wien2k 15 siteconfig_lapw error" (and get the corrected
siteconfig_lapw script from the download page)
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg

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Re: [Wien] WIEN2k_16

2016-12-15 Thread delamora 

It is me again,
in the initialization instead of having the steps in BOLD
-
next is setrmt
next is nn

It has this structure;
--
[1m next is setrmt (B
[1m next is nn (B






Now I was able to compile and run WIEN2k-16.1

But I found in the initialize calculation that it starts with;

--

[1m next is setrmt (B
[1m next is nn (B
specify nn-bondlength factor
---

and it finishes with;

-> new Na-2.in0 generated
[1m init_lapw finished ok (B
-

this seems strange, but does not give a problem

Pablo


De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora 
<delam...@unam.mx>
Enviado: jueves, 15 de diciembre de 2016 12:28:36 p. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] WIEN2k_16


Thank you very much


Pablo


De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Martin Kroeker 
<mar...@ruby.chemie.uni-freiburg.de>
Enviado: jueves, 15 de diciembre de 2016 01:58:58 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] WIEN2k_16

> cut: los campos y posiciones se numeran a partir de 1
This was discussed here barely two days ago - see messages titled
"Wien2k 15 siteconfig_lapw error" (and get the corrected
siteconfig_lapw script from the download page)
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg

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Abderrahmane Reggad. Re: [Wien] No convergence during Volume Optimization pieper


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Re: [Wien] WIEN2k_16

2016-12-15 Thread delamora 
Now I was able to compile and run WIEN2k-16.1

But I found in the initialize calculation that it starts with;

--

[1m next is setrmt (B
[1m next is nn (B
specify nn-bondlength factor
---

and it finishes with;

-> new Na-2.in0 generated
[1m init_lapw finished ok (B
-

this seems strange, but does not give a problem

Pablo


De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora 
<delam...@unam.mx>
Enviado: jueves, 15 de diciembre de 2016 12:28:36 p. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] WIEN2k_16


Thank you very much


Pablo


De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Martin Kroeker 
<mar...@ruby.chemie.uni-freiburg.de>
Enviado: jueves, 15 de diciembre de 2016 01:58:58 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] WIEN2k_16

> cut: los campos y posiciones se numeran a partir de 1
This was discussed here barely two days ago - see messages titled
"Wien2k 15 siteconfig_lapw error" (and get the corrected
siteconfig_lapw script from the download page)
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg

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Messages by Thread [Wien] No convergence during Volume Optimization 
Abderrahmane Reggad. Re: [Wien] No convergence during Volume Optimization pieper


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Re: [Wien] WIEN2k_16

2016-12-15 Thread delamora 
Thank you very much


Pablo


De: Wien  en nombre de Martin Kroeker 

Enviado: jueves, 15 de diciembre de 2016 01:58:58 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] WIEN2k_16

> cut: los campos y posiciones se numeran a partir de 1
This was discussed here barely two days ago - see messages titled
"Wien2k 15 siteconfig_lapw error" (and get the corrected
siteconfig_lapw script from the download page)
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg

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Re: [Wien] WIEN2k_16

2016-12-14 Thread delamora 
Sorry, I did not finish last mail
Here is the full mail
 ===

Thank you Prof. Blaha,

A small but important differnce "./"


Unfortunately I had a further problem, running

   ./siteconfig_lapw

I specified

   system

   compiler

   compiler options

and accepting the 'compiler options' I get many lines and they finish with;


changing Makefile in SRC_w2w
No Makefile.orig in SRC_w2web, leaving directory.
changing Makefile in SRC_wplot

  Press RETURN to continue

---

I press 'RETURN' and I get;


cut: los campos y posiciones se numeran a partir de 1
Pruebe 'cut --help' para más información.
--translation;
cut: the fields and positions are numbered starting from 1
Try 'cut --help' for more information.
---
So I do not know how to continue, I have to put 'ctrl C' to exit.
I try again
 ./siteconfig
and immediately I get the same

cut: los campos...
-
I have Fedora 22

Saludos

Pablo


De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha 
<pbl...@theochem.tuwien.ac.at>
Enviado: martes, 13 de diciembre de 2016 12:22:42 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] WIEN2k_16

You have to start siteconfig as given in the instructions:

cd /home/Programas/WIEN2k_16
./siteconfig_lapw  #   and not just:  siteconfig_lapw

Am 13.12.2016 um 04:52 schrieb delamora:
> Dear Lawrence,
>
> Thanks, looking into my compilation there is something wrong with my
> machine, I did everything again, I am in the right directory
>
>/home/Programas/WIEN2k-16
>
> but it compiles in the
>
>   /home/Programas/WIEN2k-14.2
>
> and I find the compile.msg file;
>
> dic 12 21:27 SRC_lapw0/compile.msg
>
>
> so it seems that the linux is giving me problems
>
>
> Saludos
>
>
>Pablo
>
>
>
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--
--
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Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Abderrahmane Reggad. Re: [Wien] No convergence during Volume Optimization pieper


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Re: [Wien] WIEN2k_16

2016-12-14 Thread delamora 
Thank you Prof. Blaha,

A small but important differnce "./"


Unfortunately I had a further problem, with

   ./siteconfig_lapw

I specified

   system

   compiler

   compiler options

and accepting the compiled options I get;



De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha 
<pbl...@theochem.tuwien.ac.at>
Enviado: martes, 13 de diciembre de 2016 12:22:42 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] WIEN2k_16

You have to start siteconfig as given in the instructions:

cd /home/Programas/WIEN2k_16
./siteconfig_lapw  #   and not just:  siteconfig_lapw

Am 13.12.2016 um 04:52 schrieb delamora:
> Dear Lawrence,
>
> Thanks, looking into my compilation there is something wrong with my
> machine, I did everything again, I am in the right directory
>
>/home/Programas/WIEN2k-16
>
> but it compiles in the
>
>   /home/Programas/WIEN2k-14.2
>
> and I find the compile.msg file;
>
> dic 12 21:27 SRC_lapw0/compile.msg
>
>
> so it seems that the linux is giving me problems
>
>
> Saludos
>
>
>Pablo
>
>
>
> ___
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Re: [Wien] WIEN2k_16

2016-12-12 Thread Peter Blaha 

You have to start siteconfig as given in the instructions:

cd /home/Programas/WIEN2k_16
./siteconfig_lapw  #   and not just:  siteconfig_lapw

Am 13.12.2016 um 04:52 schrieb delamora:

Dear Lawrence,

Thanks, looking into my compilation there is something wrong with my
machine, I did everything again, I am in the right directory

   /home/Programas/WIEN2k-16

but it compiles in the

  /home/Programas/WIEN2k-14.2

and I find the compile.msg file;

dic 12 21:27 SRC_lapw0/compile.msg


so it seems that the linux is giving me problems


Saludos


   Pablo



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Re: [Wien] WIEN2k_16

2016-12-12 Thread delamora 
Dear Lawrence,

Thanks, looking into my compilation there is something wrong with my machine, I 
did everything again, I am in the right directory

   /home/Programas/WIEN2k-16

but it compiles in the

  /home/Programas/WIEN2k-14.2

and I find the compile.msg file;

dic 12 21:27 SRC_lapw0/compile.msg


so it seems that the linux is giving me problems


Saludos


   Pablo
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Re: [Wien] WIEN2k_16

2016-12-12 Thread delamora 
Thank you, I will check it


De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Laurence Marks 
<l-ma...@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 
<delam...@unam.mx<mailto:delam...@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_=CwMFAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=6JDCJ99ar95TqgtOoXy0kNfePSNvfu6vUML1O5GflLA=cchp6zpNtDBLeMuObcG1dk6VZqRB4ENUUF14mew7bzI=>

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

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-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 en nombre de Peter Blaha 
<pbl...@theochem.tuwien.ac.at<mailto:pbl...@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=CwMFAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=6JDCJ99ar95TqgtOoXy0kNfePSNvfu6vUML1O5GflLA=swRTxK4bx35ihm7rMm_zG78ElIPPSKsMTGqne8MLUxw=>

Peter Blaha
--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at<mailto:bl...@theochem.tuwien.ac.at>
WIEN2k: 
http://www.wien2k.at<https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at=CwMFAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=6JDCJ99ar95TqgtOoXy0kNfePSNvfu6vUML1O5GflLA=swRTxK4bx35ihm7rMm_zG78ElIPPSKsMTGqne8MLUxw=>
WWW:   
http://www.imc.tuwien.ac.at/staff/tc_group_e.php<https://urldefense.proofpoint.com/v2/url?u=http-3A__www.imc.tuwien.ac.at_staff_tc-5Fgroup-5Fe.php=CwMFAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=6JDCJ99ar95TqgtOoXy0kNfePSNvfu6vUML1O5GflLA=h0bsocMQypqv0283igOsLc6A2DbMCoZTyEBYsLNp__s=>
---

Re: [Wien] WIEN2k_16

2016-12-12 Thread Laurence Marks 
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  wrote:

> Thank you Professor Blaha,
>
> I compiled it and found few errors;
>
> 1) In http://susi.theochem.tuwien.ac.at/reg_user/wien2k_download/
> 
>
> XCRYSDENS
> 
> => XCRYSDEN
> 
>
> 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  en nombre de Peter
> Blaha 
> *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
> 
>
> Peter Blaha
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> 
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> 
> --
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

Re: [Wien] WIEN2k_16

2016-12-12 Thread delamora 
Thank you Professor Blaha,

I compiled it and found few errors;

1) In http://susi.theochem.tuwien.ac.at/reg_user/wien2k_download/

XCRYSDENS => XCRYSDEN

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  en nombre de Peter Blaha 

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

Peter Blaha
--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
___
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___
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SEARCH the MAILING-LIST at:  
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