From lanhaiping@gmail.com  Thu Mar  1 09:17:40 2007
From: lanhaiping@gmail.com (lan haiping)
Date: Thu, 1 Mar 2007 17:17:40 +0800
Subject: [Wannier] the site cannot be connected
Message-ID: <c92002fa0703010117u5f712947jf4aa623ce11cc401@mail.gmail.com>

------=_Part_20205_27897709.1172740660720
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Content-Transfer-Encoding: 7bit
Content-Disposition: inline

Dear All,

I just wanna check the new version of wannier package, but i cannot connect
the site ..
Is it down ,or others ?

Regards

h.p

-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871

------=_Part_20205_27897709.1172740660720
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit
Content-Disposition: inline

<div>Dear All,</div>
<div>&nbsp;</div>
<div>I just wanna check the new version of wannier package, but i cannot connect the site ..</div>
<div>Is it down ,or others ?</div>
<div>&nbsp;</div>
<div>Regards</div>
<div>&nbsp;</div>
<div>h.p<br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871 </div>

------=_Part_20205_27897709.1172740660720--

From jry20@cam.ac.uk  Thu Mar  1 11:01:57 2007
From: jry20@cam.ac.uk (Jonathan Yates)
Date: Thu, 1 Mar 2007 11:01:57 +0000 (GMT)
Subject: [Wannier] the site cannot be connected
In-Reply-To: <c92002fa0703010117u5f712947jf4aa623ce11cc401@mail.gmail.com>
References: <c92002fa0703010117u5f712947jf4aa623ce11cc401@mail.gmail.com>
Message-ID: <Pine.LNX.4.63.0703011055210.23071@tcmpc12.phy.cam.ac.uk>

On Thu, 1 Mar 2007, lan haiping wrote:

> I just wanna check the new version of wannier package, but i cannot connect
> the site ..
> Is it down ,or others ?

Hi,

  I can see it fine from here (UK 11hrs GMT), so if you still can't see it 
wait a few hours and try again - it probably is/was a temporary network 
issue.

  Jonathan


[the machine that hosts the website is physically on US Eastern time.]



-- 
Dr Jonathan Yates         |    Theory of Condensed Matter Group
Corpus Christi College    |    Cavendish Laboratory
Cambridge, CB2 1RH, UK    |    Cambridge, CB3 OHE, UK
email jry20@cam.ac.uk     |    Tel +44 (0)1223 337461


From brad.malone@gmail.com  Tue Mar 20 17:49:40 2007
From: brad.malone@gmail.com (Brad Malone)
Date: Tue, 20 Mar 2007 10:49:40 -0700
Subject: [Wannier] Outputting the eigenvalues for a given k-grid
Message-ID: <bf16929a0703201049p2442ebb3kaa8dbd1bdd9994f1@mail.gmail.com>

------=_Part_123002_1291961.1174412980968
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Content-Transfer-Encoding: 7bit
Content-Disposition: inline

Hi, I am trying to use the wannier code in conjunction with pwSCF to get the
eigenvalues on a very fine k-grid.  Is there some way within wannier to get
it to output the eigenvalues on a finer k-grid than what was used in the
pwSCF run?

Thanks for the help, I appreciate it.

Best,
Brad

------=_Part_123002_1291961.1174412980968
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit
Content-Disposition: inline

Hi, I am trying to use the wannier code in conjunction with pwSCF to get the eigenvalues on a very fine k-grid.&nbsp; Is there some way within wannier to get it to output the eigenvalues on a finer k-grid than what was used in the pwSCF run?
<br><br>Thanks for the help, I appreciate it.<br><br>Best,<br>Brad<br>

------=_Part_123002_1291961.1174412980968--

From jry20@cam.ac.uk  Tue Mar 20 18:32:45 2007
From: jry20@cam.ac.uk (Jonathan Yates)
Date: Tue, 20 Mar 2007 18:32:45 +0000 (GMT)
Subject: [Wannier] Outputting the eigenvalues for a given k-grid
In-Reply-To: <bf16929a0703201049p2442ebb3kaa8dbd1bdd9994f1@mail.gmail.com>
References: <bf16929a0703201049p2442ebb3kaa8dbd1bdd9994f1@mail.gmail.com>
Message-ID: <Pine.LNX.4.63.0703201820240.1348@tcmpc12.phy.cam.ac.uk>

On Tue, 20 Mar 2007, Brad Malone wrote:

> Hi, I am trying to use the wannier code in conjunction with pwSCF to get the
> eigenvalues on a very fine k-grid.  Is there some way within wannier to get
> it to output the eigenvalues on a finer k-grid than what was used in the
> pwSCF run?

Brad,

  Indeed you can, albeit indirectly.

  The general procedure is called Wannier interpolation
  (see http://www.arxiv.org/abs/cond-mat/0702554 for more details)

  You can use the Fermi surface plotting routine to get the information you 
want. Set
   fermi_surface_plot : True

  This will write out the eigenvalues on a NxNxN grid in the reciprocal 
unit cell (where N is set by fermi_surface_num_points (default = 50)). 
This data, along with some headers is written into the *.bxsf file.

  If you want the data to higher precision, or in a different order, you 
will have to modify the code. This should be fairly simple. Look for the 
routine plot_fermi_surface in plot.F90.

  Any questions, just ask.

  Yours
   Jonathan


-- 
Dr Jonathan Yates         |    Theory of Condensed Matter Group
Corpus Christi College    |    Cavendish Laboratory
Cambridge, CB2 1RH, UK    |    Cambridge, CB3 OHE, UK
email jry20@cam.ac.uk     |    Tel +44 (0)1223 337461


From brad.malone@gmail.com  Tue Mar 20 23:48:01 2007
From: brad.malone@gmail.com (Brad Malone)
Date: Tue, 20 Mar 2007 16:48:01 -0700
Subject: [Wannier] Re: Outputting the eigenvalues for a given k-grid
In-Reply-To: <bf16929a0703201049p2442ebb3kaa8dbd1bdd9994f1@mail.gmail.com>
References: <bf16929a0703201049p2442ebb3kaa8dbd1bdd9994f1@mail.gmail.com>
Message-ID: <bf16929a0703201648h69e79914w57e6d6da3f61736@mail.gmail.com>

------=_Part_128115_29721614.1174434481716
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Content-Transfer-Encoding: 7bit
Content-Disposition: inline

Awesome!  I should have read the user guide more carefully.

Thanks again Jonathan.

Brad

On 3/20/07, Brad Malone <brad.malone@gmail.com> wrote:
>
> Hi, I am trying to use the wannier code in conjunction with pwSCF to get
> the eigenvalues on a very fine k-grid.  Is there some way within wannier to
> get it to output the eigenvalues on a finer k-grid than what was used in the
> pwSCF run?
>
> Thanks for the help, I appreciate it.
>
> Best,
> Brad
>

------=_Part_128115_29721614.1174434481716
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit
Content-Disposition: inline

Awesome!&nbsp; I should have read the user guide more carefully.<br><br>Thanks again Jonathan.<br><br>Brad<br><br><div><span class="gmail_quote">On 3/20/07, <b class="gmail_sendername">Brad Malone</b> &lt;<a href="mailto:brad.malone@gmail.com">
brad.malone@gmail.com</a>&gt; wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Hi, I am trying to use the wannier code in conjunction with pwSCF to get the eigenvalues on a very fine k-grid.&nbsp; Is there some way within wannier to get it to output the eigenvalues on a finer k-grid than what was used in the pwSCF run?
<br><br>Thanks for the help, I appreciate it.<br><br>Best,<br><span class="sg">Brad<br>
</span></blockquote></div><br>

------=_Part_128115_29721614.1174434481716--

From brad.malone@gmail.com  Sat Mar 24 22:28:26 2007
From: brad.malone@gmail.com (Brad Malone)
Date: Sat, 24 Mar 2007 15:28:26 -0700
Subject: [Wannier] Error in plotting fermi surface
Message-ID: <bf16929a0703241528r12b0c4f4h8a78fb7fa0e87a55@mail.gmail.com>

------=_Part_187139_20416784.1174775306397
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Content-Transfer-Encoding: 7bit
Content-Disposition: inline

Hi, I'm getting an error while trying to plot the fermi surface.  It says
"Error in allocating eig_int in plot_fermi_surface".  I'm trying to generate
a 100x100x100 grid, and I didn't get this error for 50x50x50.  Is this some
issue with memory or something?  And is there a way for me to get around it?

Thanks for the help!

Brad

------=_Part_187139_20416784.1174775306397
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit
Content-Disposition: inline

Hi, I&#39;m getting an error while trying to plot the fermi surface.&nbsp; It says &quot;Error in allocating eig_int in plot_fermi_surface&quot;.&nbsp; I&#39;m trying to generate a 100x100x100 grid, and I didn&#39;t get this error for 50x50x50.&nbsp; Is this some issue with memory or something?&nbsp; And is there a way for me to get around it?
<br><br>Thanks for the help!<br><br>Brad<br>

------=_Part_187139_20416784.1174775306397--

From jry20@cam.ac.uk  Sat Mar 24 22:59:21 2007
From: jry20@cam.ac.uk (Jonathan Yates)
Date: Sat, 24 Mar 2007 22:59:21 +0000 (GMT)
Subject: [Wannier] Error in plotting fermi surface
In-Reply-To: <bf16929a0703241528r12b0c4f4h8a78fb7fa0e87a55@mail.gmail.com>
References: <bf16929a0703241528r12b0c4f4h8a78fb7fa0e87a55@mail.gmail.com>
Message-ID: <Pine.LNX.4.63.0703242240330.11953@tcmpc12.phy.cam.ac.uk>

On Sat, 24 Mar 2007, Brad Malone wrote:

> Hi, I'm getting an error while trying to plot the fermi surface.  It says
> "Error in allocating eig_int in plot_fermi_surface".  I'm trying to generate
> a 100x100x100 grid, and I didn't get this error for 50x50x50.  Is this some
> issue with memory or something?  And is there a way for me to get around it?

Brad,

  Failure to allocate an array generally means you've run out of RAM.

  In this case the array eig_int will be rather large; you can estimate 
its size in Mb with
  fermi_surface_num_points**3 x num_wann x 8 / (1024^2)
  Clearly there are a lot of other arrays taking up memory, but if eig_int 
is comparable, or much larger than the RAM of the your machine, you're 
going to be in trouble.

  A trivial solution is to find a machine with more RAM!

  The more elegant solution is to modify the code. The reason why the 
routine tries to store all the eigenvalues in memory is just so it can 
re-arrange the data into a form XCrysden can read.

  I seem to remember you're interested in the eigenvalues, rather than 
getting nice Fermi surface plot. In that case you could modify the 
plot_fermi_surface routine to write the eigenvalues out to a file as you 
go along, rather than storing them.

  I think this should be a trivial modification to make. (send a mail to 
myself and Arash if you want to discuss this in more detail - I think the 
technical details will get a bit off-topic for the list).

  Yours
    Jonathan


-- 
Dr Jonathan Yates         |    Theory of Condensed Matter Group
Corpus Christi College    |    Cavendish Laboratory
Cambridge, CB2 1RH, UK    |    Cambridge, CB3 OHE, UK
email jry20@cam.ac.uk     |    Tel +44 (0)1223 337461


From joseph99077@yahoo.com.tw  Mon Mar 26 04:01:50 2007
From: joseph99077@yahoo.com.tw (joseph99077@yahoo.com.tw)
Date: Mon, 26 Mar 2007 11:01:50 +0800 (CST)
Subject: [Wannier] a user of wannier90
Message-ID: <410320.6187.qm@web72315.mail.tp2.yahoo.com>

Hello
   I am a new user of wannier 90 and I've got a few
questions about the system.(hope that my questions are
not very silly.) 
    I followed the instruction manuel "tutorial.pdf"
included in the package.I tried to run all the
examples in wannier90, which goes quite ok (i guess).
one of the examples (ex.2)  gave us the code to
calculate fermi surfaces. I tried to insert those code
to other examples and compile them. unfortunately
something wasn't right. the same situation happend to
me with calculating the number of band which is in the
manuel example 3, fail to work in other examples.
   I guess it's mainly my problem, but i hope you can
help me. thanks. good day.
                             Joseph

___________________________________________________ 
 您的生活即時通 － 溝通、娛樂、生活、工作一次搞定！ 
 http://messenger.yahoo.com.tw/

From jry20@cam.ac.uk  Mon Mar 26 11:59:57 2007
From: jry20@cam.ac.uk (Jonathan Yates)
Date: Mon, 26 Mar 2007 11:59:57 +0100 (BST)
Subject: [Wannier] a user of wannier90
In-Reply-To: <410320.6187.qm@web72315.mail.tp2.yahoo.com>
References: <410320.6187.qm@web72315.mail.tp2.yahoo.com>
Message-ID: <Pine.LNX.4.63.0703261133530.15884@tcmpc12.phy.cam.ac.uk>

On Mon, 26 Mar 2007, joseph99077@yahoo.com.tw wrote:

>    I followed the instruction manuel "tutorial.pdf"
> included in the package.I tried to run all the
> examples in wannier90, which goes quite ok (i guess).
> one of the examples (ex.2)  gave us the code to
> calculate fermi surfaces. I tried to insert those code
> to other examples and compile them. unfortunately
> something wasn't right. the same situation happend to
> me with calculating the number of band which is in the
> manuel example 3, fail to work in other examples.
>   I guess it's mainly my problem, but i hope you can
> help me. thanks. good day.

Hi Joseph,

  You're going to need to give us some more details before we can help you.

  Take one of the systems you're try to run. Explain to us:
(a) what the system is and what results you're expecting
(b) exactly what you did
(c) any error messages from wannier90. (look in the *.werr file)
  It will probably help us if you enclose the <seedname>.win file.

  Yours
    Jonathan


-- 
Dr Jonathan Yates         |    Theory of Condensed Matter Group
Corpus Christi College    |    Cavendish Laboratory
Cambridge, CB2 1RH, UK    |    Cambridge, CB3 OHE, UK
email jry20@cam.ac.uk     |    Tel +44 (0)1223 337461


From joseph99077@yahoo.com.tw  Thu Mar 29 13:53:41 2007
From: joseph99077@yahoo.com.tw (joseph99077@yahoo.com.tw)
Date: Thu, 29 Mar 2007 20:53:41 +0800 (CST)
Subject: [Wannier] bands problem in example5 "diamond"
Message-ID: <647740.69525.qm@web72309.mail.tp2.yahoo.com>

--0-1305323455-1175172821=:69525
Content-Type: text/plain; charset=big5
Content-Transfer-Encoding: 8bit
Content-Id: 
Content-Disposition: inline




___________________________________________________ 
 您的生活即時通 － 溝通、娛樂、生活、工作一次搞定！ 
 http://messenger.yahoo.com.tw/
--0-1305323455-1175172821=:69525
Content-Type: message/rfc822
Content-Transfer-Encoding: 8bit

Received: from [163.13.112.213] by web72306.mail.tp2.yahoo.com via HTTP; Mon, 26 Mar 2007 20:51:44 CST
Date: Mon, 26 Mar 2007 20:51:44 +0800 (CST)
From:     <joseph99077@yahoo.com.tw>
Subject: bands problem in example5 "diamond"
To: wannier@quantum-espresso.org
MIME-Version: 1.0
Content-Type: multipart/mixed; boundary="0-757570183-1174913504=:36585"
Content-Transfer-Encoding: 8bit
Content-Length: 904

--0-757570183-1174913504=:36585
Content-Type: text/plain; charset=big5
Content-Transfer-Encoding: 8bit
Content-Id: 
Content-Disposition: inline

Hello again:
    thanks for you reply. I'll try to make myself
clear.
    1st, I downloaded the packge at you home page, and
it included some examples in it. one of my problem is
at example 5. 
     I inserted:
     restart=plot
     bands_plot=true
right below the text wannier_plot_supercell=3. in the
file diamond.win. 

     another case, 
     I added 
     wannier_plot=true
in the example 7. and got the following message at the
bottom of "silane.wout" 

 Exiting.......
 plot_wannier: file UNK00001.1  not found

In this case I guess I should make one UNK00001.1, but
I don't know how to make one for this case. Is there
any thing in the wannier90 which can produce that
file?

hope that I am clear this time. good day.
                             Joseph

___________________________________________________ 
 您的生活即時通 － 溝通、娛樂、生活、工作一次搞定！ 
 http://messenger.yahoo.com.tw/
--0-757570183-1174913504=:36585
Content-Type: application/octet-stream; name="diamond.werr"
Content-Transfer-Encoding: base64
Content-Description: 1904681660-diamond.werr
Content-Disposition: attachment; filename="diamond.werr"

IFdhbm5pZXI5MDogRXhlY3V0aW9uIHN0YXJ0ZWQgb24gMjZNYXIyMDA3IGF0
IDIwOjI0OjQ2IAogRXhpdGluZy4uLi4uLi4KIEEgYmFuZHN0cnVjdHVyZSBw
bG90IGhhcyBiZWVuIHJlcXVlc3RlZCBidXQgdGhlcmUgaXMgbm8ga3BvaW50
X3BhdGggYmxvY2sK

--0-757570183-1174913504=:36585--

--0-1305323455-1175172821=:69525--

From marzari@MIT.EDU  Thu Mar 29 14:29:20 2007
From: marzari@MIT.EDU (Nicola Marzari)
Date: Thu, 29 Mar 2007 09:29:20 -0400
Subject: [Wannier] bands problem in example5 "diamond"
In-Reply-To: <647740.69525.qm@web72309.mail.tp2.yahoo.com>
References: <647740.69525.qm@web72309.mail.tp2.yahoo.com>
Message-ID: <460BBF30.6020209@mit.edu>

>      another case, 
>      I added 
>      wannier_plot=true
> in the example 7. and got the following message at the
> bottom of "silane.wout" 
> 
>  Exiting.......
>  plot_wannier: file UNK00001.1  not found
> 
> In this case I guess I should make one UNK00001.1, but
> I don't know how to make one for this case. Is there
> any thing in the wannier90 which can produce that
> file?
> 


Hi Joseph,

it's explained in the user guide, 7.15 . UNK... are file generated
by your own electronic structure code, containing the |unk> orbitals.

Arash, Jonathan - I presume that even if one uses PWSCF, one has to
write a small script that produces the UNK... files, correct ?

				nicola

---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari@mit.edu http://quasiamore.mit.edu

From mostofi@MIT.EDU  Thu Mar 29 14:55:55 2007
From: mostofi@MIT.EDU (Arash A Mostofi)
Date: Thu, 29 Mar 2007 09:55:55 -0400 (EDT)
Subject: [Wannier] bands problem in example5 "diamond"
In-Reply-To: <460BBF30.6020209@mit.edu>
References: <647740.69525.qm@web72309.mail.tp2.yahoo.com> <460BBF30.6020209@mit.edu>
Message-ID: <Pine.GSO.4.64L.0703290942490.13513@biohazard-cafe.mit.edu>

Dear Joseph

As Nicola mentions, the UNK file is obtained from the underlying 
electronic structure calculation. In the case of PWscf, the 
post-processing code pw2wannier90.x is able to write this file. You first 
need to do a self-consistent calculation, then run the post-processing 
code pw2wannier90.x (with the "write_unk" flag set to "true" in its input 
file).

If you are able to download the latest cvs version of PWscf, the 
examples directory contains a subdirectory called WAN90_example which 
shows how PWscf and Wannier90 are interfaced.

Cheers

Arash

On Thu, 29 Mar 2007, Nicola Marzari wrote:

>
>>      another case,      I added      wannier_plot=true
>> in the example 7. and got the following message at the
>> bottom of "silane.wout"
>>  Exiting.......
>>  plot_wannier: file UNK00001.1  not found
>> 
>> In this case I guess I should make one UNK00001.1, but
>> I don't know how to make one for this case. Is there
>> any thing in the wannier90 which can produce that
>> file?
>> 
>
>
> Hi Joseph,
>
> it's explained in the user guide, 7.15 . UNK... are file generated
> by your own electronic structure code, containing the |unk> orbitals.
>
> Arash, Jonathan - I presume that even if one uses PWSCF, one has to
> write a small script that produces the UNK... files, correct ?
>
> 				nicola
>
> ---------------------------------------------------------------------
> Prof Nicola Marzari   Department of Materials Science and Engineering
> 13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
> tel 617.4522758 fax 2586534 marzari@mit.edu http://quasiamore.mit.edu
> _______________________________________________
> Wannier mailing list
> Wannier@quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier
>