Re: [Wien] Help regarding magnetic moment

[Lyudmila Dobysheva]

On 20.05.2015 09:20, Rishi Singh wrote:

I have calculated the magnetic moment of TbFe3
having (166 R-3m symmetry)
rhombohedral with hexagonal phase. It comes to be as
Magnetic moment in interstitial region:0.04754
Magnetic moment on sphere one:5.37467
Magnetic moment on sphere two: 3.07170
however the literature values have been reported as 3.13μB reported in


A very quick look through the paper: they found a firrImagnetic order.
Have you considered a negative iron moment?
If not - edit the case.inst file (make the starting Fe moment negative), 
try and find the ferrImagnetic solution, compare the total energies of 
ferrI- and ferrOmagnetic solutions and then check the moments.


Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
lyuk...@gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
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[Wien] How to recognize that which peak of EELS comes from which adsobant ?

[Naseem Hassan]

Dear all.

I have obtained electron energy loss spectrum for different adsobants on
the surface for varying concentration. How to recognize that which peak of
EELS comes from which adsobant ? How can one determine the types of atoms,
and the numbers of atoms of each type, being struck by the beam ?

Many Thanks
Naseem Hassan
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[Wien] error on SCF calculation

[rachida lamouri]

hello, 
 I am running wien2k_13 with gfortran compiler.
when i try to run SCF calculation for ZnS, i get this error msg :
 
hup: Command not found.
STOP  LAPW0 END
/home/rachida/wien2k/lapw1c: Command not found.

>   stop error

If you could help me I would be very honorable.
Pending a favorable response, please accept my respectful greetings.
best regards.
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Re: [Wien] AFM calculations for YBCO6

[Madesis Ioannis(John)]

Hello Dr.Pieper and thank you for your contribution.

I hadn't seen your reply in my previous one.

What I did, and it seems to work for now, is the following:
-I began a new struct file out of nothing, with space group =1
-I then began placing all equivalent atoms for a 2x2x1 supercell, but 
everything by hand. At that step, I defined 3 different Cu atoms, as 
discussed, with all proper properties. Nearest neighbor at all 
directions, is opposite, etc.
-I then began the initialization steps of Wien2k, and it came up with a 
remarkable sqrt(2)xsqrt(2)x1 unit cell, as described in recent papers 
(First-principles calculation of electronic and structural properties of 
YBa 2 Cu 3 O 6+y Georgia Lopez et al 2010)


--
Ioannis Madesis (Μαδέσης Ιωάννης)
PhD Student
Atomic and Molecular Physics
Department of Physics
University of Crete
(0030)-210-6503598
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Re: [Wien] error on SCF calculation

[Pavel Ondracka]

Dear Rachida,

the "hup: Command not found." line is harmless, however the "lapw1c:
Command not found" is not.
It looks like the lapw1c doesn't exist. It is possible it wasn't
compiled properly (especially since there are multiple known problems
when compiling Wien2k 13 with gfortran). Check if the lapw1c binary
exists and if not then check your compile log for errors (file
compile.msg in SRC_lapw1 subfolder).
Also Wien2k 14.2 is the recommended version with many compilation fixes,
so please upgrade to the latest version.

Best regards
Pavel


On Wed, 2015-05-20 at 13:18 +0100, rachida lamouri wrote:
> hello, 
>  I am running wien2k_13 with gfortran compiler.
> when i try to run SCF calculation for ZnS, i get this error msg :
>  
> hup: Command not found.
> STOP  LAPW0 END
> /home/rachida/wien2k/lapw1c: Command not found.
> 
> >   stop error
> 
> If you could help me I would be very honorable.
> Pending a favorable response, please accept my respectful greetings.
> best regards.
> ___
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] error on SCF calculation

[rachida lamouri]

Dear Pavel, 
thank you for your contribution.
I checked if lapw1 exists and there is, and for version 14.2 I have tried and I 
had the same problem.
I thought it may be due to an error in the installation, if there is a trick or 
something to change during installation.

Best regards.
Rachida.

> From: pavel.ondra...@email.cz
> To: wien@zeus.theochem.tuwien.ac.at
> Date: Wed, 20 May 2015 14:58:52 +0200
> Subject: Re: [Wien] error on SCF calculation
> 
> Dear Rachida,
> 
> the "hup: Command not found." line is harmless, however the "lapw1c:
> Command not found" is not.
> It looks like the lapw1c doesn't exist. It is possible it wasn't
> compiled properly (especially since there are multiple known problems
> when compiling Wien2k 13 with gfortran). Check if the lapw1c binary
> exists and if not then check your compile log for errors (file
> compile.msg in SRC_lapw1 subfolder).
> Also Wien2k 14.2 is the recommended version with many compilation fixes,
> so please upgrade to the latest version.
> 
> Best regards
> Pavel
> 
> 
> On Wed, 2015-05-20 at 13:18 +0100, rachida lamouri wrote:
> > hello, 
> >  I am running wien2k_13 with gfortran compiler.
> > when i try to run SCF calculation for ZnS, i get this error msg :
> >  
> > hup: Command not found.
> > STOP  LAPW0 END
> > /home/rachida/wien2k/lapw1c: Command not found.
> > 
> > >   stop error
> > 
> > If you could help me I would be very honorable.
> > Pending a favorable response, please accept my respectful greetings.
> > best regards.
> > ___
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> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:  
> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
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Re: [Wien] error on SCF calculation

[pieper]

Dear Rachida,

Pavel asked you to check if lapw1c exists - the c at the end is 
important!


Does ZnS need the complex version?

Did you have any error messages during initialization?

Are you able to do SCF's on example structures (the TiC example)?

Best regards,

Martin Pieper

---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 20.05.2015 15:54, schrieb rachida lamouri:

Dear Pavel,
thank you for your contribution.
I checked if lapw1 exists and there is, and for version 14.2 I have
tried and I had the same problem.
I thought it may be due to an error in the installation, if there is a
trick or something to change during installation.

Best regards.
Rachida.


From: pavel.ondra...@email.cz
To: wien@zeus.theochem.tuwien.ac.at
Date: Wed, 20 May 2015 14:58:52 +0200
Subject: Re: [Wien] error on SCF calculation

Dear Rachida,

the "hup: Command not found." line is harmless, however the "lapw1c:
Command not found" is not.
It looks like the lapw1c doesn't exist. It is possible it wasn't
compiled properly (especially since there are multiple known

problems

when compiling Wien2k 13 with gfortran). Check if the lapw1c binary
exists and if not then check your compile log for errors (file
compile.msg in SRC_lapw1 subfolder).
Also Wien2k 14.2 is the recommended version with many compilation

fixes,

so please upgrade to the latest version.

Best regards
Pavel


On Wed, 2015-05-20 at 13:18 +0100, rachida lamouri wrote:
> hello,
> I am running wien2k_13 with gfortran compiler.
> when i try to run SCF calculation for ZnS, i get this error msg :
>
> hup: Command not found.
> STOP LAPW0 END
> /home/rachida/wien2k/lapw1c: Command not found.
>
> > stop error
>
> If you could help me I would be very honorable.
> Pending a favorable response, please accept my respectful

greetings.

> best regards.
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


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Re: [Wien] error on SCF calculation

[rachida lamouri]

Dear all, 
I'm sorry, i made a careless mistake; lapw1c doesn't exist.
what should I do???

Best regards,
Rachida 
> Date: Wed, 20 May 2015 17:21:47 +0200
> From: pie...@ifp.tuwien.ac.at
> To: wien@zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] error on SCF calculation
> 
> Dear Rachida,
> 
> Pavel asked you to check if lapw1c exists - the c at the end is 
> important!
> 
> Does ZnS need the complex version?
> 
> Did you have any error messages during initialization?
> 
> Are you able to do SCF's on example structures (the TiC example)?
> 
> Best regards,
> 
> Martin Pieper
> 
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
> 
> 
> Am 20.05.2015 15:54, schrieb rachida lamouri:
> > Dear Pavel,
> > thank you for your contribution.
> > I checked if lapw1 exists and there is, and for version 14.2 I have
> > tried and I had the same problem.
> > I thought it may be due to an error in the installation, if there is a
> > trick or something to change during installation.
> > 
> > Best regards.
> > Rachida.
> > 
> >> From: pavel.ondra...@email.cz
> >> To: wien@zeus.theochem.tuwien.ac.at
> >> Date: Wed, 20 May 2015 14:58:52 +0200
> >> Subject: Re: [Wien] error on SCF calculation
> >> 
> >> Dear Rachida,
> >> 
> >> the "hup: Command not found." line is harmless, however the "lapw1c:
> >> Command not found" is not.
> >> It looks like the lapw1c doesn't exist. It is possible it wasn't
> >> compiled properly (especially since there are multiple known
> > problems
> >> when compiling Wien2k 13 with gfortran). Check if the lapw1c binary
> >> exists and if not then check your compile log for errors (file
> >> compile.msg in SRC_lapw1 subfolder).
> >> Also Wien2k 14.2 is the recommended version with many compilation
> > fixes,
> >> so please upgrade to the latest version.
> >> 
> >> Best regards
> >> Pavel
> >> 
> >> 
> >> On Wed, 2015-05-20 at 13:18 +0100, rachida lamouri wrote:
> >> > hello,
> >> > I am running wien2k_13 with gfortran compiler.
> >> > when i try to run SCF calculation for ZnS, i get this error msg :
> >> >
> >> > hup: Command not found.
> >> > STOP LAPW0 END
> >> > /home/rachida/wien2k/lapw1c: Command not found.
> >> >
> >> > > stop error
> >> >
> >> > If you could help me I would be very honorable.
> >> > Pending a favorable response, please accept my respectful
> > greetings.
> >> > best regards.
> >> > ___
> >> > Wien mailing list
> >> > Wien@zeus.theochem.tuwien.ac.at
> >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >> > SEARCH the MAILING-LIST at:
> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >> 
> >> ___
> >> Wien mailing list
> >> Wien@zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >> SEARCH the MAILING-LIST at:
> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> > 
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
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Re: [Wien] error on SCF calculation

[Gavin Abo]

As Pavel mentioned, open the SRC_lapw1/compile.msg file in a text editor 
and check for error messages (e.g., enter in a terminal: gedit 
$WIENROOT/SRC_lapw1/compile.msg).


On 5/20/2015 9:52 AM, rachida lamouri wrote:

Dear all,
I'm sorry, i made a careless mistake; lapw1c doesn't exist.
what should I do???

Best regards,
Rachida
> Date: Wed, 20 May 2015 17:21:47 +0200
> From: pie...@ifp.tuwien.ac.at
> To: wien@zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] error on SCF calculation
>
> Dear Rachida,
>
> Pavel asked you to check if lapw1c exists - the c at the end is
> important!
>
> Does ZnS need the complex version?
>
> Did you have any error messages during initialization?
>
> Are you able to do SCF's on example structures (the TiC example)?
>
> Best regards,
>
> Martin Pieper
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
> Am 20.05.2015 15:54, schrieb rachida lamouri:
> > Dear Pavel,
> > thank you for your contribution.
> > I checked if lapw1 exists and there is, and for version 14.2 I have
> > tried and I had the same problem.
> > I thought it may be due to an error in the installation, if there is a
> > trick or something to change during installation.
> >
> > Best regards.
> > Rachida.
> >
> >> From: pavel.ondra...@email.cz
> >> To: wien@zeus.theochem.tuwien.ac.at
> >> Date: Wed, 20 May 2015 14:58:52 +0200
> >> Subject: Re: [Wien] error on SCF calculation
> >>
> >> Dear Rachida,
> >>
> >> the "hup: Command not found." line is harmless, however the "lapw1c:
> >> Command not found" is not.
> >> It looks like the lapw1c doesn't exist. It is possible it wasn't
> >> compiled properly (especially since there are multiple known
> > problems
> >> when compiling Wien2k 13 with gfortran). Check if the lapw1c binary
> >> exists and if not then check your compile log for errors (file
> >> compile.msg in SRC_lapw1 subfolder).
> >> Also Wien2k 14.2 is the recommended version with many compilation
> > fixes,
> >> so please upgrade to the latest version.
> >>
> >> Best regards
> >> Pavel
> >>
> >>
> >> On Wed, 2015-05-20 at 13:18 +0100, rachida lamouri wrote:
> >> > hello,
> >> > I am running wien2k_13 with gfortran compiler.
> >> > when i try to run SCF calculation for ZnS, i get this error msg :
> >> >
> >> > hup: Command not found.
> >> > STOP LAPW0 END
> >> > /home/rachida/wien2k/lapw1c: Command not found.
> >> >
> >> > > stop error
> >> >
> >> > If you could help me I would be very honorable.
> >> > Pending a favorable response, please accept my respectful
> > greetings.
> >> > best regards.
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Re: [Wien] error on SCF calculation

[rachida lamouri]

Dear all,
i'm not that good at programmation, i can't undestand what i get in the file 
(SRC_lapw1/compile.msg) 
this is the file SRC_lapw1/compile.msg :


Date: Wed, 20 May 2015 10:11:37 -0600
From: gs...@crimson.ua.edu
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] error on SCF calculation


  

  
  
As Pavel mentioned, open the
  SRC_lapw1/compile.msg file in a text editor and check for error
  messages (e.g., enter in a terminal: gedit
  $WIENROOT/SRC_lapw1/compile.msg).

  

  On 5/20/2015 9:52 AM, rachida lamouri wrote:



  
  Dear all, 

I'm sorry, i
made a careless mistake; lapw1c doesn't exist.

what should I do???

  

Best regards,

Rachida 

> Date: Wed, 20 May 2015 17:21:47 +0200

  > From: pie...@ifp.tuwien.ac.at

  > To: wien@zeus.theochem.tuwien.ac.at

  > Subject: Re: [Wien] error on SCF calculation

  > 

  > Dear Rachida,

  > 

  > Pavel asked you to check if lapw1c exists - the c at the
  end is 

  > important!

  > 

  > Does ZnS need the complex version?

  > 

  > Did you have any error messages during initialization?

  > 

  > Are you able to do SCF's on example structures (the TiC
  example)?

  > 

  > Best regards,

  > 

  > Martin Pieper

  > 

  > ---

  > Dr. Martin Pieper

  > Karl-Franzens University

  > Institute of Physics

  > Universitätsplatz 5

  > A-8010 Graz

  > Austria

  > Tel.: +43-(0)316-380-8564

  > 

  > 

  > Am 20.05.2015 15:54, schrieb rachida lamouri:

  > > Dear Pavel,

  > > thank you for your contribution.

  > > I checked if lapw1 exists and there is, and for
  version 14.2 I have

  > > tried and I had the same problem.

  > > I thought it may be due to an error in the
  installation, if there is a

  > > trick or something to change during installation.

  > > 

  > > Best regards.

  > > Rachida.

  > > 

  > >> From: pavel.ondra...@email.cz

  > >> To: wien@zeus.theochem.tuwien.ac.at

  > >> Date: Wed, 20 May 2015 14:58:52 +0200

  > >> Subject: Re: [Wien] error on SCF calculation

  > >> 

  > >> Dear Rachida,

  > >> 

  > >> the "hup: Command not found." line is harmless,
  however the "lapw1c:

  > >> Command not found" is not.

  > >> It looks like the lapw1c doesn't exist. It is
  possible it wasn't

  > >> compiled properly (especially since there are
  multiple known

  > > problems

  > >> when compiling Wien2k 13 with gfortran). Check
  if the lapw1c binary

  > >> exists and if not then check your compile log
  for errors (file

  > >> compile.msg in SRC_lapw1 subfolder).

  > >> Also Wien2k 14.2 is the recommended version with
  many compilation

  > > fixes,

  > >> so please upgrade to the latest version.

  > >> 

  > >> Best regards

  > >> Pavel

  > >> 

  > >> 

  > >> On Wed, 2015-05-20 at 13:18 +0100, rachida
  lamouri wrote:

  > >> > hello,

  > >> > I am running wien2k_13 with gfortran
  compiler.

  > >> > when i try to run SCF calculation for ZnS,
  i get this error msg :

  > >> >

  > >> > hup: Command not found.

  > >> > STOP LAPW0 END

  > >> > /home/rachida/wien2k/lapw1c: Command not
  found.

  > >> >

  > >> > > stop error

  > >> >

  > >> > If you could help me I would be very
  honorable.

  > >> > Pending a favorable response, please accept
  my respectful

  > > greetings.

  > >> > best regards.


  

  


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compile.msg
Description: Binary data
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Re: [Wien] error on SCF calculation

[Gavin Abo]

1) Run: ./siteconfig
2) Select: O specify compiler options, BLAS and LAPACK
3) Try adding "-ffree-line-length-none" to the compiler options

a) Change

Compiler options: -ffree-form -O2

to

Compiler options: -ffree-form -O2 -ffree-line-length-none

b) S Save and Quit

4) Recompile

a) Select: R Compile/Recompile
b) Select: A Compile all programs

5) Check SRC_lapw1/compile.msg, is the error resolved?

On 5/20/2015 10:33 AM, rachida lamouri wrote:

Dear all,
i'm not that good at programmation, i can't undestand what i get in 
the file (SRC_lapw1/compile.msg)

this is the file SRC_lapw1/compile.msg :



Date: Wed, 20 May 2015 10:11:37 -0600
From: gs...@crimson.ua.edu
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] error on SCF calculation

As Pavel mentioned, open the SRC_lapw1/compile.msg file in a text 
editor and check for error messages (e.g., enter in a terminal: gedit 
$WIENROOT/SRC_lapw1/compile.msg).


On 5/20/2015 9:52 AM, rachida lamouri wrote:

Dear all,
I'm sorry, i made a careless mistake; lapw1c doesn't exist.
what should I do???

Best regards,
Rachida
> Date: Wed, 20 May 2015 17:21:47 +0200
> From: pie...@ifp.tuwien.ac.at 
> To: wien@zeus.theochem.tuwien.ac.at

> Subject: Re: [Wien] error on SCF calculation
>
> Dear Rachida,
>
> Pavel asked you to check if lapw1c exists - the c at the end is
> important!
>
> Does ZnS need the complex version?
>
> Did you have any error messages during initialization?
>
> Are you able to do SCF's on example structures (the TiC example)?
>
> Best regards,
>
> Martin Pieper
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
> Am 20.05.2015 15:54, schrieb rachida lamouri:
> > Dear Pavel,
> > thank you for your contribution.
> > I checked if lapw1 exists and there is, and for version 14.2 I
have
> > tried and I had the same problem.
> > I thought it may be due to an error in the installation, if
there is a
> > trick or something to change during installation.
> >
> > Best regards.
> > Rachida.
> >
> >> From: pavel.ondra...@email.cz 
> >> To: wien@zeus.theochem.tuwien.ac.at

> >> Date: Wed, 20 May 2015 14:58:52 +0200
> >> Subject: Re: [Wien] error on SCF calculation
> >>
> >> Dear Rachida,
> >>
> >> the "hup: Command not found." line is harmless, however the
"lapw1c:
> >> Command not found" is not.
> >> It looks like the lapw1c doesn't exist. It is possible it wasn't
> >> compiled properly (especially since there are multiple known
> > problems
> >> when compiling Wien2k 13 with gfortran). Check if the lapw1c
binary
> >> exists and if not then check your compile log for errors (file
> >> compile.msg in SRC_lapw1 subfolder).
> >> Also Wien2k 14.2 is the recommended version with many compilation
> > fixes,
> >> so please upgrade to the latest version.
> >>
> >> Best regards
> >> Pavel
> >>
> >>
> >> On Wed, 2015-05-20 at 13:18 +0100, rachida lamouri wrote:
> >> > hello,
> >> > I am running wien2k_13 with gfortran compiler.
> >> > when i try to run SCF calculation for ZnS, i get this error
msg :
> >> >
> >> > hup: Command not found.
> >> > STOP LAPW0 END
> >> > /home/rachida/wien2k/lapw1c: Command not found.
> >> >
> >> > > stop error
> >> >
> >> > If you could help me I would be very honorable.
> >> > Pending a favorable response, please accept my respectful
> > greetings.
> >> > best regards.

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Re: [Wien] error on SCF calculation

[rachida lamouri]

Dear Gavin,
Thank you too much and thank to you all. 
my problem is solved :)

Best regards,
Rachida
Date: Wed, 20 May 2015 11:01:31 -0600
From: gs...@crimson.ua.edu
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] error on SCF calculation


  

  
  
1) Run: ./siteconfig

  2) Select: O specify compiler options, BLAS and LAPACK

  3) Try adding "-ffree-line-length-none" to the compiler options

  

  a) Change

  

  Compiler options: -ffree-form -O2

  

  to

  

  Compiler options: -ffree-form -O2 -ffree-line-length-none

  

  b) S Save and Quit

  

  4) Recompile

  

  a) Select: R Compile/Recompile

  b) Select: A Compile all programs

  

  5) Check SRC_lapw1/compile.msg, is the error resolved?

  

  On 5/20/2015 10:33 AM, rachida lamouri wrote:



  
  Dear all,

i'm not that good at programmation, i can't undestand what i get
in the file (SRC_lapw1/compile.msg) 

this is the file SRC_lapw1/compile.msg :






  Date: Wed, 20 May 2015 10:11:37 -0600

  From: gs...@crimson.ua.edu

  To: wien@zeus.theochem.tuwien.ac.at

  Subject: Re: [Wien] error on SCF calculation

  

  As Pavel mentioned, open the
SRC_lapw1/compile.msg file in a text editor and check for
error messages (e.g., enter in a terminal: gedit
$WIENROOT/SRC_lapw1/compile.msg).



On 5/20/2015 9:52 AM, rachida lamouri wrote:

  
  

Dear all, 

  I'm
  sorry, i made a careless
mistake; lapw1c doesn't exist.

  what should I do???



  Best regards,

  Rachida 

  > Date: Wed, 20 May 2015 17:21:47 +0200

> From: pie...@ifp.tuwien.ac.at

> To: wien@zeus.theochem.tuwien.ac.at

> Subject: Re: [Wien] error on SCF calculation

> 

> Dear Rachida,

> 

> Pavel asked you to check if lapw1c exists - the c
at the end is 

> important!

> 

> Does ZnS need the complex version?

> 

> Did you have any error messages during
initialization?

> 

> Are you able to do SCF's on example structures (the
TiC example)?

> 

> Best regards,

> 

> Martin Pieper

> 

> ---

> Dr. Martin Pieper

> Karl-Franzens University

> Institute of Physics

> Universitätsplatz 5

> A-8010 Graz

> Austria

> Tel.: +43-(0)316-380-8564

> 

> 

> Am 20.05.2015 15:54, schrieb rachida lamouri:

> > Dear Pavel,

> > thank you for your contribution.

> > I checked if lapw1 exists and there is, and
for version 14.2 I have

> > tried and I had the same problem.

> > I thought it may be due to an error in the
installation, if there is a

> > trick or something to change during
installation.

> > 

> > Best regards.

> > Rachida.

> > 

> >> From: pavel.ondra...@email.cz

> >> To: wien@zeus.theochem.tuwien.ac.at

> >> Date: Wed, 20 May 2015 14:58:52 +0200

> >> Subject: Re: [Wien] error on SCF
calculation

> >> 

> >> Dear Rachida,

> >> 

> >> the "hup: Command not found." line is
harmless, however the "lapw1c:

> >> Command not found" is not.

> >> It looks like the lapw1c doesn't exist. It
is possible it wasn't

> >> compiled properly (especially since there
are multiple known

> > problems

> >> when compiling Wien2k 13 with gfortran).
Check if the lapw1c binary

> >> exists and if not then check your compile
log for errors (file

> >> compile.msg in SRC_lapw1 subfolder).

> >> Also Wien2k 14.2 is the recommended
version with many compilation

> > fixes,

> >> so please upgrade to the latest version.

> >> 

> >> Best regards

> >> Pavel

> >> 

> >> 

Re: [Wien] How to recognize that which peak of EELS comes from which adsobant ?

[Gavin Abo]

For experimental EELS data, I think there are software programs out 
there for that:


EELSTools [ http://www.dmscripting.com/eelstools.html ]
EELSModel [ http://www.eelsmodel.ua.ac.be/ ]

However, I don't know if you can import WIEN2k EELS data into them, and 
I'm not aware of any software for theoretical EELS data.


So you might have to do the edge identification by hand.  There is a 
book titled "Analytical Electron Microscopy for Materials Science" by 
Daisuke Shindo and Tetsuo Oikawa, which you should be able to find on 
the Springer website at


http://link.springer.com/book/10.1007/978-4-431-66988-3

In the Front Matter pdf, there is a "Table of Electron Binding Energies 
(eV) for Electron Energy-Loss Spectra (EELS)", and it says, "This table 
can be used to identify edges in energy-loss spectra".


On 5/20/2015 2:06 AM, Naseem Hassan wrote:

Dear all.

I have obtained electron energy loss spectrum for different adsobants 
on the surface for varying concentration. How to recognize that which 
peak of EELS comes from which adsobant ? How can one determine the 
types of atoms, and the numbers of atoms of each type, being struck by 
the beam ?


Many Thanks
Naseem Hassan

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Re: [Wien] How to recognize that which peak of EELS comes from which adsobant ?

[Laurence Marks]

Good try Gavin, but from the sounds of it he is doing SREELS (surface
reflection EELS).

This is really the wrong place for this type of question, I suggest the
Surface Science list at http://goliath.emt.inrs.ca/surfsci/listserver.html

On Wed, May 20, 2015 at 2:25 PM, Gavin Abo  wrote:

> For experimental EELS data, I think there are software programs out
> there for that:
>
> EELSTools [ http://www.dmscripting.com/eelstools.html ]
> EELSModel [ http://www.eelsmodel.ua.ac.be/ ]
>
> However, I don't know if you can import WIEN2k EELS data into them, and
> I'm not aware of any software for theoretical EELS data.
>
> So you might have to do the edge identification by hand.  There is a
> book titled "Analytical Electron Microscopy for Materials Science" by
> Daisuke Shindo and Tetsuo Oikawa, which you should be able to find on
> the Springer website at
>
> http://link.springer.com/book/10.1007/978-4-431-66988-3
>
> In the Front Matter pdf, there is a "Table of Electron Binding Energies
> (eV) for Electron Energy-Loss Spectra (EELS)", and it says, "This table
> can be used to identify edges in energy-loss spectra".
>
> On 5/20/2015 2:06 AM, Naseem Hassan wrote:
> > Dear all.
> >
> > I have obtained electron energy loss spectrum for different adsobants
> > on the surface for varying concentration. How to recognize that which
> > peak of EELS comes from which adsobant ? How can one determine the
> > types of atoms, and the numbers of atoms of each type, being struck by
> > the beam ?
> >
> > Many Thanks
> > Naseem Hassan
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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[Wien] The correct choice of mkl libraries to compile wien2k

[Nilton]

Dear wien2k users, I am to try to compile the last version of wien2k, 14.2,
with intel composer 2011.2.137. The compilation it is ok to shared library
and in that case I am using that options:

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io
current:FFTW_OPT:
current:FFTW_LIBS:
current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread
-lmkl_core -openmp -lpthread
current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:MKL_TARGET_ARCH:intel64

But, if I try to use the equivalent library in not shared version, like
this:

"current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io
current:FFTW_OPT:
current:FFTW_LIBS:
current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
current:DPARALLEL:'-DParallel'
current:R_LIBS:$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a
$(MKLROOT)/lib/intel64/libmkl_intel_lp64.a
$(MKLROOT)/lib/intel64/libmkl_intel_thread.a
$(MKLROOT)/lib/intel64/libmkl_core.a
current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:MKL_TARGET_ARCH:intel64"

I got a lot of errors mensage like this:

...undefined reference to ...bla, bla.

That is, the compiler don't recongnize the reference in *.f files.

Any one could help me with that issue?
The static library is better to me because I am using a rocks cluster
sistem in which I can't to export the shared libraries.

Thanks a lot in advance,
Nilton

-- 
Nilton S. Dantas
Diretor do Núcleo de Inovação Tecnológica
Universidade Estadual de Feira de Santana
Departamento de Ciências Exatas
Área de Informática
Av. Transnordestina, S/N, Bairro Novo Horizonte
CEP 44036900 - Feira de Santana, Bahia, Brasil
Tel./Fax +55 75 31618086
http://www2.ecomp.uefs.br/ 
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Re: [Wien] The correct choice of mkl libraries to compile wien2k

[Gavin Abo]

Try the Intel link advisor settings [ 
https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor 
].  In other words, try changing R_LIBS to:


current:R_LIBS:$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a 
-Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a 
$(MKLROOT)/lib/intel64/libmkl_intel_thread.a -Wl,--end-group 
$(MKLROOT)/lib/intel64/libmkl_core.a -openmp -lpthread -lm


On 5/20/2015 4:34 PM, Nilton wrote:
Dear wien2k users, I am to try to compile the last version of wien2k, 
14.2, with intel composer 2011.2.137. The compilation it is ok to 
shared library and in that case I am using that options:


current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io

current:FFTW_OPT:
current:FFTW_LIBS:
current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread 
-lmkl_core -openmp -lpthread

current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:MKL_TARGET_ARCH:intel64
But, if I try to use the equivalent library in not shared version, 
like this:


"current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io

current:FFTW_OPT:
current:FFTW_LIBS:
current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
current:DPARALLEL:'-DParallel'
current:R_LIBS:$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a 
$(MKLROOT)/lib/intel64/libmkl_intel_lp64.a 
$(MKLROOT)/lib/intel64/libmkl_intel_thread.a 
$(MKLROOT)/lib/intel64/libmkl_core.a

current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:MKL_TARGET_ARCH:intel64"

I got a lot of errors mensage like this:

...undefined reference to ...bla, bla.

That is, the compiler don't recongnize the reference in *.f files.

Any one could help me with that issue?
The static library is better to me because I am using a rocks cluster 
sistem in which I can't to export the shared libraries.


Thanks a lot in advance,
Nilton

--
Nilton S. Dantas
Diretor do Núcleo de Inovação Tecnológica
Universidade Estadual de Feira de Santana
Departamento de Ciências Exatas
Área de Informática
Av. Transnordestina, S/N, Bairro Novo Horizonte
CEP 44036900 - Feira de Santana, Bahia, Brasil
Tel./Fax +55 75 31618086
http://www2.ecomp.uefs.br/ 
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Re: [Wien] The correct choice of mkl libraries to compile wien2k

[Gavin Abo]

Sorry, there is a mistake in my previous post. The "-Wl,--end-group" 
should go after libmkl_core.a.  The corrected settings are given below:


current:R_LIBS:$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a 
-Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a 
$(MKLROOT)/lib/intel64/libmkl_intel_thread.a 
$(MKLROOT)/lib/intel64/libmkl_core.a -Wl,--end-group -openmp -lpthread -lm
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Re: [Wien] How to recognize that which peak of EELS comes from which adsobant ?

[Naseem Hassan]

Dear Prof. Gavin Abo and Prof. Laurence Marks

Thanks for the input. As we know, EELS can be obtained from wien2k in
OPTICAL Property section. There should be some kind of origin for Energy
loss peaks. I will go though Prof Gavin Abo's provided links.

Many Thanks
Naseem Hassan

On Thu, May 21, 2015 at 4:33 AM, Laurence Marks 
wrote:

> Good try Gavin, but from the sounds of it he is doing SREELS (surface
> reflection EELS).
>
> This is really the wrong place for this type of question, I suggest the
> Surface Science list at http://goliath.emt.inrs.ca/surfsci/listserver.html
>
> On Wed, May 20, 2015 at 2:25 PM, Gavin Abo  wrote:
>
>> For experimental EELS data, I think there are software programs out
>> there for that:
>>
>> EELSTools [ http://www.dmscripting.com/eelstools.html ]
>> EELSModel [ http://www.eelsmodel.ua.ac.be/ ]
>>
>> However, I don't know if you can import WIEN2k EELS data into them, and
>> I'm not aware of any software for theoretical EELS data.
>>
>> So you might have to do the edge identification by hand.  There is a
>> book titled "Analytical Electron Microscopy for Materials Science" by
>> Daisuke Shindo and Tetsuo Oikawa, which you should be able to find on
>> the Springer website at
>>
>> http://link.springer.com/book/10.1007/978-4-431-66988-3
>>
>> In the Front Matter pdf, there is a "Table of Electron Binding Energies
>> (eV) for Electron Energy-Loss Spectra (EELS)", and it says, "This table
>> can be used to identify edges in energy-loss spectra".
>>
>> On 5/20/2015 2:06 AM, Naseem Hassan wrote:
>> > Dear all.
>> >
>> > I have obtained electron energy loss spectrum for different adsobants
>> > on the surface for varying concentration. How to recognize that which
>> > peak of EELS comes from which adsobant ? How can one determine the
>> > types of atoms, and the numbers of atoms of each type, being struck by
>> > the beam ?
>> >
>> > Many Thanks
>> > Naseem Hassan
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
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Re: [Wien] How to recognize that which peak of EELS comes from which adsobant ?

[Gavin Abo]

As you can probably tell from Prof. Marks valued comment, I'm not an 
expert on EELS.  Sorry, the theoretical part of what I said before is 
not correct.  In WIEN2k, you should be able to calculate the ELNES parts 
of the EELS spectrum.  See the description of case.innes in the Telnes3 
section of the WIEN2k usersguide.  Rather than having to 'identify' the 
element (atom), it looks like you have to 'specify' what the 
inequivalent atom is and what the energy-loss of the 1st edge should 
be.  If I now understand your question correctly, you are asking about 
how to identify and understand the peaks in ELNES spectra.  I don't know 
in detail, but I think that is done using an overlap population 
diagram.  You should be able to read more about it in the document and 
references contained therein at:


http://www.congre.co.jp/amtc4/pdf/amtc03/amtc_3_068.pdf

Also, you might what to have a look at the WIEN2k ELNES documents on the 
WIEN2k website [ http://www.wien2k.at/reg_user/textbooks/ ].


On 5/20/2015 8:33 PM, Naseem Hassan wrote:

Dear Prof. Gavin Abo and Prof. Laurence Marks

Thanks for the input. As we know, EELS can be obtained from wien2k in 
OPTICAL Property section. There should be some kind of origin for 
Energy loss peaks. I will go though Prof Gavin Abo's provided links.


Many Thanks
Naseem Hassan

On Thu, May 21, 2015 at 4:33 AM, Laurence Marks 
mailto:l-ma...@northwestern.edu>> wrote:


Good try Gavin, but from the sounds of it he is doing SREELS
(surface reflection EELS).

This is really the wrong place for this type of question, I
suggest the Surface Science list at
http://goliath.emt.inrs.ca/surfsci/listserver.html

On Wed, May 20, 2015 at 2:25 PM, Gavin Abo mailto:gs...@crimson.ua.edu>> wrote:

For experimental EELS data, I think there are software
programs out
there for that:

EELSTools [ http://www.dmscripting.com/eelstools.html ]
EELSModel [ http://www.eelsmodel.ua.ac.be/ ]

However, I don't know if you can import WIEN2k EELS data into
them, and
I'm not aware of any software for theoretical EELS data.

So you might have to do the edge identification by hand. 
There is a

book titled "Analytical Electron Microscopy for Materials
Science" by
Daisuke Shindo and Tetsuo Oikawa, which you should be able to
find on
the Springer website at

http://link.springer.com/book/10.1007/978-4-431-66988-3

In the Front Matter pdf, there is a "Table of Electron Binding
Energies
(eV) for Electron Energy-Loss Spectra (EELS)", and it says,
"This table
can be used to identify edges in energy-loss spectra".

On 5/20/2015 2:06 AM, Naseem Hassan wrote:
> Dear all.
>
> I have obtained electron energy loss spectrum for different
adsobants
> on the surface for varying concentration. How to recognize
that which
> peak of EELS comes from which adsobant ? How can one
determine the
> types of atoms, and the numbers of atoms of each type, being
struck by
> the beam ?
>
> Many Thanks
> Naseem Hassan
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Re: [Wien] Compilation error

[Temuujin Bayaraa]

Thank you for the reply sir,

My supervisor is away on business and i do not have username and passport
to download latest version. I have attached my compile message of dstart. I
have fully running Wien2k on normal i7 Ubuntu witch gfortran and gcc
compilers but i ran into this problem when i wanted to do some calculations
on Cluster (Rocks 6.1) with intel compilers. Can you please look into my
compile message?

On Mon, May 18, 2015 at 11:17 PM, Gavin Abo  wrote:

> First, install the latest WIEN2k version (14.2) unless you want to
> experience the frustration of the WIEN2k 13.1 bugs listed at
>
> http://www.wien2k.at/reg_user/updates/
>
> Second, regarding the errors like f951: error: unrecognized command line
> option "-ip", if you do a google search, it looks like f951 might be a
> gfortran error.  So you might have specified a gfortran compiler instead of
> an ifort compiler for the fortran compiler during siteconfig.  As it says,
> check the compile.msg file in SRC_dstart, because the information in the
> compile.msg file might make it more clear as to what exactly went wrong.
>
>
> On 5/18/2015 1:04 AM, Temuujin Bayaraa wrote:
>
>> Dear Wien2k users,
>>
>> I am installing Wien2k 13.1 on Red Hat (Cluster). I have Intel Composer
>> Xe 2013 SP1 installed.
>> I chose following in the compilation:
>> System : I ; linuxfc
>> Compiler: ifort, icc
>> Compiler options:  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
>> -traceback -assume   buffered_io
>>  FFTW options:-DFFTW3 -I/home/temuujin/local/include
>>  Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
>> -pthread
>>  Preprocessor flags   '-DParallel'
>>  R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64
>> -lmkl_intel_thread -lmkl_core -openmp -lpthread
>>  FFTW_LIBS:   -lfftw3_mpi -lfftw3 -L/home/temuujin/local/lib
>>
>> And after compilation, i get following error:
>>
>> SRC_dstart/compile.msg:make[1]: *** [module.o] Error 127
>> SRC_dstart/compile.msg:make: *** [seq] Error 2
>> SRC_dstart/compile.msg:f951: error: unrecognized command line option "-ip"
>> SRC_dstart/compile.msg:f951: error: unrecognized command line option
>> "-mp1"
>> SRC_dstart/compile.msg:f951: error: unrecognized command line option
>> "-assume"
>> SRC_dstart/compile.msg:make[1]: *** [module.o] Error 1
>> SRC_dstart/compile.msg:make: *** [para] Error 2
>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-ip"
>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-mp1"
>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-assume"
>> SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1
>> SRC_hf/compile.msg:make: *** [rp] Error 2
>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-ip"
>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-mp1"
>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-assume"
>> SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1
>> SRC_hf/compile.msg:make: *** [cp] Error 2
>> SRC_lapw0/compile.msg:f951: error: unrecognized command line option "-ip"
>> SRC_lapw0/compile.msg:f951: error: unrecognized command line option "-mp1"
>> SRC_lapw0/compile.msg:f951: error: unrecognized command line option
>> "-assume"
>> SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 1
>> SRC_lapw0/compile.msg:make: *** [para] Error 2
>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-ip"
>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-mp1"
>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option
>> "-assume"
>> SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1
>> SRC_lapw1/compile.msg:make: *** [rp] Error 2
>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-ip"
>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-mp1"
>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option
>> "-assume"
>> SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1
>> SRC_lapw1/compile.msg:make: *** [cp] Error 2
>> SRC_lapw2/compile.msg:f951: error: unrecognized command line option "-ip"
>> SRC_lapw2/compile.msg:f951: error: unrecognized command line option "-mp1"
>> SRC_lapw2/compile.msg:f951: error: unrecognized command line option
>> "-assume"
>> SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1
>> SRC_lapw2/compile.msg:make: *** [rp] Error 2
>> SRC_lapw2/compile.msg:f951: error: unrecognized command line option "-ip"
>> SRC_lapw2/compile.msg:f951: error: unrecognized command line option "-mp1"
>> SRC_lapw2/compile.msg:f951: error: unrecognized command line option
>> "-assume"
>> SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1
>> SRC_lapw2/compile.msg:make: *** [cp] Error 2
>>
>> Would really appreciate help on this one.
>>
>
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[Wien] k-mesh

[Yundi Quan]

Hi, in most cases, density of states can be generated by using Gaussian
broadening as is implemented in WIEN2k. But I'm interested in the very fine
details of the DOS at E_f. The parameter NWX in seems to be what limits the
maximally number of k-points that can be generated. I tried to increase it
to a higher value. However, I got the following

"Redimension NWX in main.f (gt.   203015098 )"

203015098 seems to be 2^27.597 which is less than 2^32. Is there a way to
increase the k-mesh size to say 400x400x400?

Thanks a lot.
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Re: [Wien] k-mesh

[Peter Blaha]

a) For an accurate DOS you MUST NOT use Gaussian braodening, but the 
tetrahedron method (standard mode in tetra).


b) What you showed below is just a diagnostic output, telling you, what 
to do, namely to increase NWX.

What happens if you increase NWX and recomupile/rerun ?

c) As far as I remember, there is a limit and we could not increase the 
mesh to arbitary numbers. I cannot remember where this limit is, but 
unless you can 100% convince me that it is necessary to use such huge 
k-meshes, I'll not look into this.



On 05/21/2015 08:30 AM, Yundi Quan wrote:

Hi, in most cases, density of states can be generated by using Gaussian
broadening as is implemented in WIEN2k. But I'm interested in the very
fine details of the DOS at E_f. The parameter NWX in seems to be what
limits the maximally number of k-points that can be generated. I tried
to increase it to a higher value. However, I got the following

"Redimension NWX in main.f (gt.   203015098 )"

203015098 seems to be 2^27.597 which is less than 2^32. Is there a way
to increase the k-mesh size to say 400x400x400?

Thanks a lot.




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--

  P.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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Re: [Wien] Compilation error

[Gavin Abo]

It looks like you have two problems.

1) make[1]: ifort: Command not found

It looks like cannot find your installed ifort.  Did you source
compilervars.sh in .bashrc?

2) mpif90 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home/temuujin/local/include  -DParallel -c
module.F
gfortran: buffered_io: No such file or directory
gfortran: unrecognized option '-prec_div'

It looks like your mpif90 is probably compiled with gfortran.  Did you
compile mpif90 with ifort?

On Thu, May 21, 2015 at 12:27 AM, Temuujin Bayaraa 
wrote:

> Thank you for the reply sir,
>
> My supervisor is away on business and i do not have username and passport
> to download latest version. I have attached my compile message of dstart. I
> have fully running Wien2k on normal i7 Ubuntu witch gfortran and gcc
> compilers but i ran into this problem when i wanted to do some calculations
> on Cluster (Rocks 6.1) with intel compilers. Can you please look into my
> compile message?
>
> On Mon, May 18, 2015 at 11:17 PM, Gavin Abo  wrote:
>
>> First, install the latest WIEN2k version (14.2) unless you want to
>> experience the frustration of the WIEN2k 13.1 bugs listed at
>>
>> http://www.wien2k.at/reg_user/updates/
>>
>> Second, regarding the errors like f951: error: unrecognized command line
>> option "-ip", if you do a google search, it looks like f951 might be a
>> gfortran error.  So you might have specified a gfortran compiler instead of
>> an ifort compiler for the fortran compiler during siteconfig.  As it says,
>> check the compile.msg file in SRC_dstart, because the information in the
>> compile.msg file might make it more clear as to what exactly went wrong.
>>
>>
>> On 5/18/2015 1:04 AM, Temuujin Bayaraa wrote:
>>
>>> Dear Wien2k users,
>>>
>>> I am installing Wien2k 13.1 on Red Hat (Cluster). I have Intel Composer
>>> Xe 2013 SP1 installed.
>>> I chose following in the compilation:
>>> System : I ; linuxfc
>>> Compiler: ifort, icc
>>> Compiler options:  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
>>> -traceback -assume   buffered_io
>>>  FFTW options:-DFFTW3 -I/home/temuujin/local/include
>>>  Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
>>> -pthread
>>>  Preprocessor flags   '-DParallel'
>>>  R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64
>>> -lmkl_intel_thread -lmkl_core -openmp -lpthread
>>>  FFTW_LIBS:   -lfftw3_mpi -lfftw3 -L/home/temuujin/local/lib
>>>
>>> And after compilation, i get following error:
>>>
>>> SRC_dstart/compile.msg:make[1]: *** [module.o] Error 127
>>> SRC_dstart/compile.msg:make: *** [seq] Error 2
>>> SRC_dstart/compile.msg:f951: error: unrecognized command line option
>>> "-ip"
>>> SRC_dstart/compile.msg:f951: error: unrecognized command line option
>>> "-mp1"
>>> SRC_dstart/compile.msg:f951: error: unrecognized command line option
>>> "-assume"
>>> SRC_dstart/compile.msg:make[1]: *** [module.o] Error 1
>>> SRC_dstart/compile.msg:make: *** [para] Error 2
>>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-ip"
>>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-mp1"
>>> SRC_hf/compile.msg:f951: error: unrecognized command line option
>>> "-assume"
>>> SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1
>>> SRC_hf/compile.msg:make: *** [rp] Error 2
>>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-ip"
>>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-mp1"
>>> SRC_hf/compile.msg:f951: error: unrecognized command line option
>>> "-assume"
>>> SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1
>>> SRC_hf/compile.msg:make: *** [cp] Error 2
>>> SRC_lapw0/compile.msg:f951: error: unrecognized command line option "-ip"
>>> SRC_lapw0/compile.msg:f951: error: unrecognized command line option
>>> "-mp1"
>>> SRC_lapw0/compile.msg:f951: error: unrecognized command line option
>>> "-assume"
>>> SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 1
>>> SRC_lapw0/compile.msg:make: *** [para] Error 2
>>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-ip"
>>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option
>>> "-mp1"
>>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option
>>> "-assume"
>>> SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1
>>> SRC_lapw1/compile.msg:make: *** [rp] Error 2
>>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-ip"
>>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option
>>> "-mp1"
>>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option
>>> "-assume"
>>> SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1
>>> SRC_lapw1/compile.msg:make: *** [cp] Error 2
>>> SRC_lapw2/compile.msg:f951: error: unrecognized command line option "-ip"
>>> SRC_lapw2/compile.msg:f951: error: unrecognized command line option
>>> "-mp1"
>>> SRC_lapw2/compile.msg:f951: error: unrecognized command line option
>>> "-