<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">Dear dwz,<br>
first of all I remind you that you should sign your emails with
your name and affiliation.<br>
<br>
Regarding your problem: some modules of postw90.x need to have
information about the spin (e.g. the berry and orbital
magnetization parts, examples 18-19). Other modules of postw90.x
instead can work also without this information (see e.g. example
17). Therefore, if you are interested in one of the applications
that require this additional spin information, the .spn file is
required. <br>
<br>
Since the additional features were added only one month ago, when
Wannier90 version 2.0 came out, it is very probable that most
interfaces are still not able to produce this file. Since one of
the codes that the Wannier90 developers use is Quantum ESPRESSO,
we provided the implementation for QE in the pw2wannier90.x
interface, but it is indeed very probable that the VASP interface
does not have this feature yet.<br>
<br>
What you can do is to try to ask the VASP2WANNIER developers if
they are willing to introduce the new features in the code, if
they did not do it yet.<br>
<br>
Best,<br>
Giovanni Pizzi<br>
<br>
<br>
On 11/14/2013 03:51 AM, dwz wrote:<br>
</div>
<blockquote
cite="mid:6e8daf37.11bd9.14254852941.Coremail.dwz4587@163.com"
type="cite">
<meta http-equiv="Content-Type" content="text/html;
charset=ISO-8859-1">
<div
style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">
<div style="LINE-HEIGHT: 1.7; FONT-FAMILY: arial; COLOR:
#000000; FONT-SIZE: 14px"><span style="FONT-SIZE: 16px">
<div>Dear Wannier developers & experts </div>
<div>I am using vasp2wannier , but when running postw90.x
, <span style="TEXT-ALIGN: justify; LINE-HEIGHT: normal;
WIDOWS: 2; TEXT-TRANSFORM: none; FONT-VARIANT: normal;
FONT-STYLE: normal; TEXT-INDENT: 0px; DISPLAY: inline
!important; FONT-FAMILY: Calibri; WHITE-SPACE: normal;
ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR:
rgb(255,0,0); FONT-WEIGHT: normal; WORD-SPACING: 0px;
-webkit-text-size-adjust: auto;
-webkit-text-stroke-width: 0px">Error: Problem opening
input file wannier90.spn .</span></div>
<div><span style="TEXT-ALIGN: justify; LINE-HEIGHT: normal;
WIDOWS: 2; TEXT-TRANSFORM: none; FONT-VARIANT: normal;
FONT-STYLE: normal; TEXT-INDENT: 0px; DISPLAY: inline
!important; FONT-FAMILY: Calibri; WHITE-SPACE: normal;
ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR:
#000000; FONT-WEIGHT: normal; WORD-SPACING: 0px;
-webkit-text-size-adjust: auto;
-webkit-text-stroke-width: 0px">Here is my work :</span></div>
<div><span style="TEXT-ALIGN: justify; LINE-HEIGHT: normal;
WIDOWS: 2; TEXT-TRANSFORM: none; FONT-VARIANT: normal;
FONT-STYLE: normal; TEXT-INDENT: 0px; DISPLAY: inline
!important; FONT-FAMILY: Calibri; WHITE-SPACE: normal;
ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR:
#000000; FONT-WEIGHT: normal; WORD-SPACING: 0px;
-webkit-text-size-adjust: auto;
-webkit-text-stroke-width: 0px">1. Run vasp with
LWANNIER90=.TRUE. -tag in INCAR and the <font
face="Arial"><font face="Arial">vasp2wannier function
will yield the wannier.win </font>wannier.amn
wannier.mmn and wannier.wout files. </font></span></div>
<div><span style="TEXT-ALIGN: justify; LINE-HEIGHT: normal;
WIDOWS: 2; TEXT-TRANSFORM: none; FONT-VARIANT: normal;
FONT-STYLE: normal; TEXT-INDENT: 0px; DISPLAY: inline
!important; FONT-FAMILY: Calibri; WHITE-SPACE: normal;
ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR:
#000000; FONT-WEIGHT: normal; WORD-SPACING: 0px;
-webkit-text-size-adjust: auto;
-webkit-text-stroke-width: 0px"><font face="Arial">2. Run
wannier to cal the MLWF </font></span></div>
<div><span style="TEXT-ALIGN: justify; LINE-HEIGHT: normal;
WIDOWS: 2; TEXT-TRANSFORM: none; FONT-VARIANT: normal;
FONT-STYLE: normal; TEXT-INDENT: 0px; DISPLAY: inline
!important; FONT-FAMILY: Calibri; WHITE-SPACE: normal;
ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR:
#000000; FONT-WEIGHT: normal; WORD-SPACING: 0px;
-webkit-text-size-adjust: auto;
-webkit-text-stroke-width: 0px"><font face="Arial">3.
Add some Berry curvature plots parameters in
wannier.win as example18 in the Wannier tutorial book
, reading </font></span></div>
</span>
<div><span style="TEXT-ALIGN: justify; WIDOWS: 2;
TEXT-TRANSFORM: none; TEXT-INDENT: 0px; DISPLAY: inline
!important; FONT: 16px Calibri; WHITE-SPACE: normal;
ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR:
#000000; WORD-SPACING: 0px; -webkit-text-size-adjust:
auto; -webkit-text-stroke-width: 0px"><span
style="FONT-SIZE: 16px"><font face="Arial"> fermi_energy
= [insert your value here]<br>
berry_curv_unit = bohr2<br>
kpath = true<br>
kpath_task = bands+curv<br>
kpath_bands_<span style="FONT-SIZE: 16px">colour =
spin<br>
</span> kpath_num_points = 1000</font><br>
</span>4. Run postw90.x . Then is my bug report in
wannier.wpout file <span style="TEXT-ALIGN: justify;
LINE-HEIGHT: normal; WIDOWS: 2; TEXT-TRANSFORM: none;
FONT-VARIANT: normal; FONT-STYLE: normal; TEXT-INDENT:
0px; DISPLAY: inline !important; FONT-FAMILY: Calibri;
WHITE-SPACE: normal; ORPHANS: 2; FLOAT: none;
LETTER-SPACING: normal; COLOR: rgb(255,0,0);
FONT-WEIGHT: normal; WORD-SPACING: 0px;
-webkit-text-size-adjust: auto;
-webkit-text-stroke-width: 0px">Error: Problem opening
input file wannier90.spn .</span> </span></div>
<div><span style="TEXT-ALIGN: justify; WIDOWS: 2;
TEXT-TRANSFORM: none; TEXT-INDENT: 0px; DISPLAY: inline
!important; FONT: 16px Calibri; WHITE-SPACE: normal;
ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR:
#000000; WORD-SPACING: 0px; -webkit-text-size-adjust:
auto; -webkit-text-stroke-width: 0px"></span> </div>
<div><span style="TEXT-ALIGN: justify; WIDOWS: 2;
TEXT-TRANSFORM: none; TEXT-INDENT: 0px; DISPLAY: inline
!important; FONT: 16px Calibri; WHITE-SPACE: normal;
ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR:
#000000; WORD-SPACING: 0px; -webkit-text-size-adjust:
auto; -webkit-text-stroke-width: 0px">Since most
calculations in official wannier mtrls are performed by
pw2wannier , the lack of vasp2wannier info make my
situation really murky .</span><span style="TEXT-ALIGN:
justify; WIDOWS: 2; TEXT-TRANSFORM: none; TEXT-INDENT:
0px; DISPLAY: inline !important; FONT: 16px Calibri;
WHITE-SPACE: normal; ORPHANS: 2; FLOAT: none;
LETTER-SPACING: normal; COLOR: #000000; WORD-SPACING: 0px;
-webkit-text-size-adjust: auto; -webkit-text-stroke-width:
0px">So, how to avoid postw.x reading wannier90.spn ? If
the spn file is really necessary , how to generate it ? It
seems that pw2wannier can generate this file ,d</span><span
style="TEXT-ALIGN: justify; WIDOWS: 2; TEXT-TRANSFORM:
none; TEXT-INDENT: 0px; DISPLAY: inline !important; FONT:
16px Calibri; WHITE-SPACE: normal; ORPHANS: 2; FLOAT:
none; LETTER-SPACING: normal; COLOR: #000000;
WORD-SPACING: 0px; -webkit-text-size-adjust: auto;
-webkit-text-stroke-width: 0px">oes vasp2wannier function
also do (if so , should I add some extra tag in INCAR file
) ? </span></div>
<div><span style="TEXT-ALIGN: justify; WIDOWS: 2;
TEXT-TRANSFORM: none; TEXT-INDENT: 0px; DISPLAY: inline
!important; FONT: 16px Calibri; WHITE-SPACE: normal;
ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR:
#000000; WORD-SPACING: 0px; -webkit-text-size-adjust:
auto; -webkit-text-stroke-width: 0px"></span> </div>
<div><span style="TEXT-ALIGN: justify; WIDOWS: 2;
TEXT-TRANSFORM: none; TEXT-INDENT: 0px; DISPLAY: inline
!important; FONT: 16px Calibri; WHITE-SPACE: normal;
ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR:
#000000; WORD-SPACING: 0px; -webkit-text-size-adjust:
auto; -webkit-text-stroke-width: 0px">Any response will be
appreciated </span></div>
<div><span style="TEXT-ALIGN: justify; WIDOWS: 2;
TEXT-TRANSFORM: none; TEXT-INDENT: 0px; DISPLAY: inline
!important; FONT: 16px Calibri; WHITE-SPACE: normal;
ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR:
#000000; WORD-SPACING: 0px; -webkit-text-size-adjust:
auto; -webkit-text-stroke-width: 0px"></span> </div>
<div><span style="TEXT-ALIGN: justify; WIDOWS: 2;
TEXT-TRANSFORM: none; TEXT-INDENT: 0px; DISPLAY: inline
!important; FONT: 16px Calibri; WHITE-SPACE: normal;
ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR:
#000000; WORD-SPACING: 0px; -webkit-text-size-adjust:
auto; -webkit-text-stroke-width: 0px">Best !</span><span
style="TEXT-ALIGN: justify; WIDOWS: 2; TEXT-TRANSFORM:
none; TEXT-INDENT: 0px; DISPLAY: inline !important; FONT:
16px Calibri; WHITE-SPACE: normal; ORPHANS: 2; FLOAT:
none; LETTER-SPACING: normal; COLOR: #000000;
WORD-SPACING: 0px; -webkit-text-size-adjust: auto;
-webkit-text-stroke-width: 0px"></span></div>
</div>
</div>
<br>
<br>
<span title="neteasefooter"><span id="netease_mail_footer"></span></span><br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Wannier mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wannier@quantum-espresso.org">Wannier@quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/wannier">http://www.democritos.it/mailman/listinfo/wannier</a>
</pre>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124</pre>
</body>
</html>