From xcrysden@democritos.it  Wed Dec  7 05:11:48 2005
From: xcrysden@democritos.it (Masayoshi Mikami)
Date: Wed, 7 Dec 2005 14:11:48 +0900
Subject: [xcrysden] mpeg-making with xcrysden on MacOSX
Message-ID: <426d9c06a2dda6da8855fbbc2ae5de0c@rc.m-kagaku.co.jp>

Dear all,

I would appreciate very much, if someone could tell me how to make mpeg 
file using "Animation Control Center" in xcrysden (v.1.4.1) on MacOSX.

I tried to compile the mpeg_encode "mpeg_encode-1.5b-src.tar.gz" on the 
MacOSX (10.3.9), but I have not yet succeeded...  Someone could compile 
it on MacOSX ?
(the mpeg_encode seems quite old, so other encoders might be available 
for this purpose ? I would like to know ...)

Otherwise, I would appreciate the method "how to convert animation gif 
to mpeg", because I was able to make animation gif file using 
"Animation Control Center" (whirlgif304.tar.gz was successfully 
installed on the MacOSX). Is there a freeware for such purpose ?

Yours truly,
Masayoshi Mikami




From xcrysden@democritos.it  Wed Dec 14 01:24:51 2005
From: xcrysden@democritos.it (Chang'e Weng)
Date: Tue, 13 Dec 2005 18:24:51 -0700
Subject: [xcrysden] Help-install XCrySDen
Message-ID: <194798a80512131724x3dacf566i3bab19ac30034412@mail.gmail.com>

------=_Part_377_24568619.1134523491006
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Content-Transfer-Encoding: quoted-printable
Content-Disposition: inline

Hi all,

I am new to xcrysden an not very familiar with Unix system. I followed the
instruction to compile the source package. But I couldnot find "babel,
convert ..." program in the util directory. I was wondering if I did
something wrong or I need to install those programs first.
Any advice are highly appreciated.

Thanks,

Chang'e

------=_Part_377_24568619.1134523491006
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable
Content-Disposition: inline

<div>Hi all,</div>
<div>&nbsp;</div>
<div>I am new to xcrysden an not very familiar with Unix system. I followed=
 the instruction to compile the source package. But I couldnot find &quot;b=
abel, convert ...&quot; program in the util directory. I was wondering if I=
 did something wrong or I need to install those programs first.
</div>
<div>Any advice are highly appreciated.</div>
<div>&nbsp;</div>
<div>Thanks,</div>
<div>&nbsp;</div>
<div>Chang'e</div>

------=_Part_377_24568619.1134523491006--

From xcrysden@democritos.it  Wed Dec 14 03:50:48 2005
From: xcrysden@democritos.it (Yansun Yao)
Date: Tue, 13 Dec 2005 21:50:48 -0600
Subject: [xcrysden] Fermi Surface
Message-ID: <1134532248.439f96985bb61@webmail.usask.ca>

Dear Tone,
    I'd like to plot the Fermi surface using PWscf results. But I got the error
message : " Error reading BANDGRID_3D_ section, while reading"
    I attach my .bxsf file for FCC Al. The words in brackets are my comments,
which were not appear in the actual file. Hope you can give some suggestions.
Thank you so much!

 BEGIN_INFO
   Fermi Energy:  8.4444              (Fermi Energy calculated by PWscf)
 END_INFO
 BEGIN_BLOCK_BANDGRID_3D
 band_energies
 BANDGRID_3D_BANDS
 1                                    ( I want to plot one band)
 8 8 8                                (8x8x8 MP k-mesh, used in PWscf as well)
  0.  0.  0.                          (Gamma)
 -1.000000 -1.000000  1.000000        (reciprocal primitive vector b1)
  1.000000  1.000000  1.000000        (b2)
 -1.000000  1.000000 -1.000000        (b3)
 BAND:    4                           (band index 4)
(The following numbers are the band energies of each point in 8x8x8 mesh, 29 in
total)
    23.326100   20.613400   19.848800   19.758400   20.281900   18.913800
    19.224500   18.044200   17.762300   18.893500   20.770300   22.655200
    16.373100   15.760600   15.892000   16.769800   18.396300   14.895600
    14.775400   15.398000   14.403700   17.668800   15.486700   14.347100
    12.786800   12.409400   13.520200   12.091200   10.006200
 END_BANDGRID_3D
 END_BLOCK_BANDGRID_3D
        Thank you!
                                    Yansun
                                   University of Saskatechwan




From xcrysden@democritos.it  Wed Dec 14 16:19:00 2005
From: xcrysden@democritos.it (Patrick Rourke)
Date: Wed, 14 Dec 2005 11:19:00 -0500
Subject: [xcrysden] Re: XCrySDen digest, Vol 1 #75 - 2 msgs
In-Reply-To: <20051214063510.3764.88663.Mailman@democritos.sissa.it>
References: <20051214063510.3764.88663.Mailman@democritos.sissa.it>
Message-ID: <1134577140.43a045f41d5bf@webmail.utoronto.ca>

Hi Yansun,

Perhaps Anton can clarify, but I believe your problem lies in the fact that 
you have not specified the band energies at enough points. It is my 
understanding that if you want XCrysDen to draw the Fermi surface on a 8x8x8 k-
mesh, you need to specify the band energies at all 8x8x8=512 points in the 
reciprocal unit cell, rather than just 29.

Hope this helps,

Patrick Rourke
University of Toronto


> Dear Tone,
>     I'd like to plot the Fermi surface using PWscf results. But I got the
> error
> message : " Error reading BANDGRID_3D_ section, while reading"
>     I attach my .bxsf file for FCC Al. The words in brackets are my
> comments,
> which were not appear in the actual file. Hope you can give some
> suggestions.
> Thank you so much!
> 
>  BEGIN_INFO
>    Fermi Energy:  8.4444              (Fermi Energy calculated by PWscf)
>  END_INFO
>  BEGIN_BLOCK_BANDGRID_3D
>  band_energies
>  BANDGRID_3D_BANDS
>  1                                    ( I want to plot one band)
>  8 8 8                                (8x8x8 MP k-mesh, used in PWscf as
> well)
>   0.  0.  0.                          (Gamma)
>  -1.000000 -1.000000  1.000000        (reciprocal primitive vector b1)
>   1.000000  1.000000  1.000000        (b2)
>  -1.000000  1.000000 -1.000000        (b3)
>  BAND:    4                           (band index 4)
> (The following numbers are the band energies of each point in 8x8x8 mesh, 29
> in
> total)
>     23.326100   20.613400   19.848800   19.758400   20.281900   18.913800
>     19.224500   18.044200   17.762300   18.893500   20.770300   22.655200
>     16.373100   15.760600   15.892000   16.769800   18.396300   14.895600
>     14.775400   15.398000   14.403700   17.668800   15.486700   14.347100
>     12.786800   12.409400   13.520200   12.091200   10.006200
>  END_BANDGRID_3D
>  END_BLOCK_BANDGRID_3D
>         Thank you!
>                                     Yansun
>                                    University of Saskatechwan
> 

From xcrysden@democritos.it  Wed Dec 21 01:30:23 2005
From: xcrysden@democritos.it (Chang'e Weng)
Date: Tue, 20 Dec 2005 18:30:23 -0700
Subject: [xcrysden] Reading ELF file
Message-ID: <194798a80512201730i464a68fl488d612f70790551@mail.gmail.com>

Dear All,

I was wondering if XCrySDen can display the electron pairs from ELF file.

Thanks,

Chang'e

From xcrysden@democritos.it  Mon Dec 26 18:35:25 2005
From: xcrysden@democritos.it (Marco Walterfang)
Date: Mon, 26 Dec 2005 19:35:25 +0100
Subject: [xcrysden] awk-program not found
Message-ID: <000001c60a4b$26affad0$14b2a8c0@mawa>

This is a multi-part message in MIME format.

------=_NextPart_000_0001_01C60A53.887462D0
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Hello Tone,

 

I use XCrySDen with Cygwin and so far everything works fine. But just after
starting xcrysden the following warning appears: couldn't find "awk"
program. But awk.exe and gawk.exe are in the cygwin/bin directory. So, what
to do?

 

Best regards, 

Marco


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<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
style=3D'font-size:
12.0pt'>Hello Tone,</span></font></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
style=3D'font-size:
12.0pt'>&nbsp;</span></font></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
lang=3DEN-GB
style=3D'font-size:12.0pt'>I use XCrySDen with Cygwin and so far =
everything works
fine. But just after starting xcrysden the following warning appears: =
couldn&#8217;t
find &#8220;awk&#8221; program. But awk.exe and gawk.exe are in the =
cygwin/bin
directory. So, what to do?</span></font></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
lang=3DEN-GB
style=3D'font-size:12.0pt'>&nbsp;</span></font></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
lang=3DEN-GB
style=3D'font-size:12.0pt'>Best regards, </span></font></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
lang=3DEN-GB
style=3D'font-size:12.0pt'>Marco</span></font></p>

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From xcrysden@democritos.it  Wed Dec  7 05:11:48 2005
From: xcrysden@democritos.it (Masayoshi Mikami)
Date: Wed, 7 Dec 2005 14:11:48 +0900
Subject: [xcrysden] mpeg-making with xcrysden on MacOSX
Message-ID: <426d9c06a2dda6da8855fbbc2ae5de0c@rc.m-kagaku.co.jp>

Dear all,

I would appreciate very much, if someone could tell me how to make mpeg 
file using "Animation Control Center" in xcrysden (v.1.4.1) on MacOSX.

I tried to compile the mpeg_encode "mpeg_encode-1.5b-src.tar.gz" on the 
MacOSX (10.3.9), but I have not yet succeeded...  Someone could compile 
it on MacOSX ?
(the mpeg_encode seems quite old, so other encoders might be available 
for this purpose ? I would like to know ...)

Otherwise, I would appreciate the method "how to convert animation gif 
to mpeg", because I was able to make animation gif file using 
"Animation Control Center" (whirlgif304.tar.gz was successfully 
installed on the MacOSX). Is there a freeware for such purpose ?

Yours truly,
Masayoshi Mikami




From xcrysden@democritos.it  Wed Dec 14 01:24:51 2005
From: xcrysden@democritos.it (Chang'e Weng)
Date: Tue, 13 Dec 2005 18:24:51 -0700
Subject: [xcrysden] Help-install XCrySDen
Message-ID: <194798a80512131724x3dacf566i3bab19ac30034412@mail.gmail.com>

------=_Part_377_24568619.1134523491006
Content-Type: text/plain; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable
Content-Disposition: inline

Hi all,

I am new to xcrysden an not very familiar with Unix system. I followed the
instruction to compile the source package. But I couldnot find "babel,
convert ..." program in the util directory. I was wondering if I did
something wrong or I need to install those programs first.
Any advice are highly appreciated.

Thanks,

Chang'e

------=_Part_377_24568619.1134523491006
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable
Content-Disposition: inline

<div>Hi all,</div>
<div>&nbsp;</div>
<div>I am new to xcrysden an not very familiar with Unix system. I followed=
 the instruction to compile the source package. But I couldnot find &quot;b=
abel, convert ...&quot; program in the util directory. I was wondering if I=
 did something wrong or I need to install those programs first.
</div>
<div>Any advice are highly appreciated.</div>
<div>&nbsp;</div>
<div>Thanks,</div>
<div>&nbsp;</div>
<div>Chang'e</div>

------=_Part_377_24568619.1134523491006--

From xcrysden@democritos.it  Wed Dec 14 03:50:48 2005
From: xcrysden@democritos.it (Yansun Yao)
Date: Tue, 13 Dec 2005 21:50:48 -0600
Subject: [xcrysden] Fermi Surface
Message-ID: <1134532248.439f96985bb61@webmail.usask.ca>

Dear Tone,
    I'd like to plot the Fermi surface using PWscf results. But I got the error
message : " Error reading BANDGRID_3D_ section, while reading"
    I attach my .bxsf file for FCC Al. The words in brackets are my comments,
which were not appear in the actual file. Hope you can give some suggestions.
Thank you so much!

 BEGIN_INFO
   Fermi Energy:  8.4444              (Fermi Energy calculated by PWscf)
 END_INFO
 BEGIN_BLOCK_BANDGRID_3D
 band_energies
 BANDGRID_3D_BANDS
 1                                    ( I want to plot one band)
 8 8 8                                (8x8x8 MP k-mesh, used in PWscf as well)
  0.  0.  0.                          (Gamma)
 -1.000000 -1.000000  1.000000        (reciprocal primitive vector b1)
  1.000000  1.000000  1.000000        (b2)
 -1.000000  1.000000 -1.000000        (b3)
 BAND:    4                           (band index 4)
(The following numbers are the band energies of each point in 8x8x8 mesh, 29 in
total)
    23.326100   20.613400   19.848800   19.758400   20.281900   18.913800
    19.224500   18.044200   17.762300   18.893500   20.770300   22.655200
    16.373100   15.760600   15.892000   16.769800   18.396300   14.895600
    14.775400   15.398000   14.403700   17.668800   15.486700   14.347100
    12.786800   12.409400   13.520200   12.091200   10.006200
 END_BANDGRID_3D
 END_BLOCK_BANDGRID_3D
        Thank you!
                                    Yansun
                                   University of Saskatechwan




From xcrysden@democritos.it  Wed Dec 14 16:19:00 2005
From: xcrysden@democritos.it (Patrick Rourke)
Date: Wed, 14 Dec 2005 11:19:00 -0500
Subject: [xcrysden] Re: XCrySDen digest, Vol 1 #75 - 2 msgs
In-Reply-To: <20051214063510.3764.88663.Mailman@democritos.sissa.it>
References: <20051214063510.3764.88663.Mailman@democritos.sissa.it>
Message-ID: <1134577140.43a045f41d5bf@webmail.utoronto.ca>

Hi Yansun,

Perhaps Anton can clarify, but I believe your problem lies in the fact that 
you have not specified the band energies at enough points. It is my 
understanding that if you want XCrysDen to draw the Fermi surface on a 8x8x8 k-
mesh, you need to specify the band energies at all 8x8x8=512 points in the 
reciprocal unit cell, rather than just 29.

Hope this helps,

Patrick Rourke
University of Toronto


> Dear Tone,
>     I'd like to plot the Fermi surface using PWscf results. But I got the
> error
> message : " Error reading BANDGRID_3D_ section, while reading"
>     I attach my .bxsf file for FCC Al. The words in brackets are my
> comments,
> which were not appear in the actual file. Hope you can give some
> suggestions.
> Thank you so much!
> 
>  BEGIN_INFO
>    Fermi Energy:  8.4444              (Fermi Energy calculated by PWscf)
>  END_INFO
>  BEGIN_BLOCK_BANDGRID_3D
>  band_energies
>  BANDGRID_3D_BANDS
>  1                                    ( I want to plot one band)
>  8 8 8                                (8x8x8 MP k-mesh, used in PWscf as
> well)
>   0.  0.  0.                          (Gamma)
>  -1.000000 -1.000000  1.000000        (reciprocal primitive vector b1)
>   1.000000  1.000000  1.000000        (b2)
>  -1.000000  1.000000 -1.000000        (b3)
>  BAND:    4                           (band index 4)
> (The following numbers are the band energies of each point in 8x8x8 mesh, 29
> in
> total)
>     23.326100   20.613400   19.848800   19.758400   20.281900   18.913800
>     19.224500   18.044200   17.762300   18.893500   20.770300   22.655200
>     16.373100   15.760600   15.892000   16.769800   18.396300   14.895600
>     14.775400   15.398000   14.403700   17.668800   15.486700   14.347100
>     12.786800   12.409400   13.520200   12.091200   10.006200
>  END_BANDGRID_3D
>  END_BLOCK_BANDGRID_3D
>         Thank you!
>                                     Yansun
>                                    University of Saskatechwan
> 

From xcrysden@democritos.it  Wed Dec 21 01:30:23 2005
From: xcrysden@democritos.it (Chang'e Weng)
Date: Tue, 20 Dec 2005 18:30:23 -0700
Subject: [xcrysden] Reading ELF file
Message-ID: <194798a80512201730i464a68fl488d612f70790551@mail.gmail.com>

Dear All,

I was wondering if XCrySDen can display the electron pairs from ELF file.

Thanks,

Chang'e

From xcrysden@democritos.it  Mon Dec 26 18:35:25 2005
From: xcrysden@democritos.it (Marco Walterfang)
Date: Mon, 26 Dec 2005 19:35:25 +0100
Subject: [xcrysden] awk-program not found
Message-ID: <000001c60a4b$26affad0$14b2a8c0@mawa>

This is a multi-part message in MIME format.

------=_NextPart_000_0001_01C60A53.887462D0
Content-Type: text/plain;
	charset="us-ascii"
Content-Transfer-Encoding: 7bit

Hello Tone,

 

I use XCrySDen with Cygwin and so far everything works fine. But just after
starting xcrysden the following warning appears: couldn't find "awk"
program. But awk.exe and gawk.exe are in the cygwin/bin directory. So, what
to do?

 

Best regards, 

Marco


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<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
style=3D'font-size:
12.0pt'>Hello Tone,</span></font></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
style=3D'font-size:
12.0pt'>&nbsp;</span></font></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
lang=3DEN-GB
style=3D'font-size:12.0pt'>I use XCrySDen with Cygwin and so far =
everything works
fine. But just after starting xcrysden the following warning appears: =
couldn&#8217;t
find &#8220;awk&#8221; program. But awk.exe and gawk.exe are in the =
cygwin/bin
directory. So, what to do?</span></font></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
lang=3DEN-GB
style=3D'font-size:12.0pt'>&nbsp;</span></font></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
lang=3DEN-GB
style=3D'font-size:12.0pt'>Best regards, </span></font></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
lang=3DEN-GB
style=3D'font-size:12.0pt'>Marco</span></font></p>

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