<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=us-ascii"><meta name=Generator content="Microsoft Word 14 (filtered medium)"><style><!--
/* Font Definitions */
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:Verdana;
panose-1:2 11 6 4 3 5 4 4 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri","sans-serif";}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
span.EmailStyle17
{mso-style-type:personal-compose;
font-family:"Calibri","sans-serif";
color:windowtext;}
.MsoChpDefault
{mso-style-type:export-only;
font-family:"Calibri","sans-serif";}
@page WordSection1
{size:8.5in 11.0in;
margin:1.0in 1.0in 1.0in 1.0in;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>Hi Everybody,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I’ve been trying to use “wannier_ham.x” to generate a model Hamiltonian. So far I have been able to get everything I need out of it, but only for a non-spin-polarized system. (For example, I get the Hamiltonian(s) for SrTiO3, which I am using as a test case).<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>However, when I try to run wannier_ham.x for a spin-polarized band structure, it will not read the input file (attached). For simplicity I am trying the dummy case of “spin-polarized” SrTiO3 (i.e. I run the scf and nscf calculations with nspin=2).<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>The error is:<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></p><p class=MsoNormal> from read_cards : error # 1<o:p></o:p></p><p class=MsoNormal> end of file reading trial wfc composition<o:p></o:p></p><p class=MsoNormal> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I’ve had a look at read_cards.f90 and I cannot figure out what is wrong with the input file. It can’t seem to read even the first entry of WANNIER_AC.<o:p></o:p></p><p class=MsoNormal>Furthermore, if I use the input from the non-spin-polarized case, it doesn’t seem to have a problem reading the input file (same as the attached, only “Spin#2:” and everything below is removed), it just crashes at a later stage (as to be expected, since it assumes all spin2 entries for WANNIER_AC are null).<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>The available example (PP/examples/WannierHam_example) does not mention anything about spin, but I found the reference to “Spin#2:” in read_cards.f90.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Does anyone have experience with this? Or did I just do something stupid in the input file?<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Thanks,<o:p></o:p></p><p class=MsoNormal>J. D.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>************************************<o:p></o:p></p><p class=MsoNormal>J. D. Burton, Ph.D.<o:p></o:p></p><p class=MsoNormal><a href="mailto:jdburton1@gmail.com"><span style='color:blue'>jdburton1@gmail.com</span></a><o:p></o:p></p><p class=MsoNormal>Research Assistant Professor<o:p></o:p></p><p class=MsoNormal>University of Nebraska Lincoln<o:p></o:p></p><p class=MsoNormal>Physics and Astronomy<o:p></o:p></p><p class=MsoNormal>Office Ph. (402) 472 2499<o:p></o:p></p><p class=MsoNormal>Mobile Ph. (402) 419 9918<o:p></o:p></p><p class=MsoNormal>310A Jorgensen Hall<o:p></o:p></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Verdana","sans-serif";color:black'>CV: <a href="http://tinyurl.com/2avltsc"><span style='color:blue'>http://tinyurl.com/2avltsc</span></a></span><o:p></o:p></p><p class=MsoNormal>************************************<o:p></o:p></p><p class=MsoNormal>"The job of a scientist is to generate wrong ideas as fast as possible."<o:p></o:p></p><p class=MsoNormal>-- Murray Gell-Mann<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>