Dear Cao,<br>The WaNT package could simulate coherent transport between two electrodes. In the Landuer-Buttiker formalism by increasing the bias voltage energy window opens and current increases. WaNT cna calculate current in the Landuer-Buttiker approach.<br>
<br><div class="gmail_quote">On Sun, Aug 28, 2011 at 8:11 PM, Cao TF <span dir="ltr"><<a href="mailto:tfcao@theory.issp.ac.cn">tfcao@theory.issp.ac.cn</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<u></u>
<div>
<div>Dear QE users
<br>
I want to get the STM image of hydrogen atoms adsorbed on graphene .So I have to set the parameter "sample_bias" . How can I get it' value. Any suggestions. Thanks in advance.
<br>
<br>
<br>
<br>
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</font><font color="#444444">> Date: Sat, 27 Aug 2011 03:32:45 -0700 (PDT)
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</font><font color="#444444">> From: Mahdi Faqieh nasiri
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</font><font color="#444444">> Subject: [Pw_forum] error in epsilon.x calculation
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</font><font color="#444444">> To: "<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>"
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</font><font color="#444444">> Dear all,
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</font><font color="#444444">> what means this error in epsilon.x calculation?
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</font><font color="#444444">>
<br>
</font><font color="#444444">> CRASH
<br>
</font><font color="#444444">> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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</font><font color="#444444">> ? ? ?task # ? ? ? ? 0
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</font><font color="#444444">> ? ? ?from grid_build : error # ? ? ? ? 2
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</font><font color="#444444">> ? ? ?non unifrom kpt grid
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</font><font color="#444444">> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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</font><font color="#444444">> ?
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</font><font color="#444444">> Mahdi Faghih nasiri
<br>
</font><font color="#444444">> MSC,
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</font><font color="#444444">> Message: 2
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</font><font color="#444444">> Date: Sat, 27 Aug 2011 03:47:54 -0700
<br>
</font><font color="#444444">> From: Mohsen Modaresi
<br>
</font><font color="#444444">> Subject: Re: [Pw_forum] error in epsilon.x calculation
<br>
</font><font color="#444444">> To: Mahdi Faqieh nasiri , PWSCF Forum
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</font><font color="#444444">> Dear Mahdi,
<br>
</font><font color="#444444">> Before ask a new question check the previous discussion. you should set,
<br>
</font><font color="#444444">>
<br>
</font><font color="#444444">> nosym = .TRUE. ,
<br>
</font><font color="#444444">> noinv = .TRUE. ,
<br>
</font><font color="#444444">> Best Rigards,
<br>
</font><font color="#444444">>
<br>
</font><font color="#444444">> On Sat, Aug 27, 2011 at 3:32 AM, Mahdi Faqieh nasiri
<br>
</font><font color="#444444">> wrote:
<br>
</font><font color="#444444">>
<br>
</font><font color="#444444">> </font><font color="#444444">> Dear all,
<br>
</font><font color="#444444">> </font><font color="#444444">> what means this error in epsilon.x calculation?
<br>
</font><font color="#444444">> >
<br>
</font><font color="#444444">> </font><font color="#444444">> CRASH
<br>
</font><font color="#444444">> >
<br>
</font><font color="#444444">> </font><font color="#444444">> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<br>
</font><font color="#444444">> </font><font color="#444444">> task # 0
<br>
</font><font color="#444444">> </font><font color="#444444">> from grid_build : error # 2
<br>
</font><font color="#444444">> </font><font color="#444444">> non unifrom kpt grid
<br>
</font><font color="#444444">> >
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</font><font color="#444444">> </font><font color="#444444">> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<br>
</font><font color="#444444">> >
<br>
</font><font color="#444444">> >
<br>
</font><font color="#444444">> </font><font color="#444444">> Mahdi Faghih nasiri
<br>
</font><font color="#444444">> </font><font color="#444444">> MSC,
<br>
</font><font color="#444444">> </font><font color="#444444">> Guilan University,
<br>
</font><font color="#444444">> </font><font color="#444444">> Rasht, Iran.
<br>
</font><font color="#444444">> >
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</font><font color="#444444">> </font><font color="#444444">> _______________________________________________
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</font><font color="#444444">> Mohsen Modarresi,
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</font><font color="#444444">> Date: Sat, 27 Aug 2011 16:37:36 +0530
<br>
</font><font color="#444444">> From: sreekar guddeti
<br>
</font><font color="#444444">> Subject: Re: [Pw_forum] KPOINTS
<br>
</font><font color="#444444">> To: </font></a><font color="#444444"><a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>
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<br>
</font><font color="#444444">> @bhabya
<br>
</font><font color="#444444">> Respected Mr. Sahoo,
<br>
</font><font color="#444444">>
<br>
</font><font color="#444444">>
<br>
</font><font color="#444444">> >
<br>
</font><font color="#444444">> </font><font color="#444444">> how can one give the k points in nscf calculation (band structure ) of
<br>
</font><font color="#444444">> </font><font color="#444444">> tetragonal phase (B10)
<br>
</font><font color="#444444">> >
<br>
</font><font color="#444444">>
<br>
</font><font color="#444444">> If by this you mean selection of kpoints along a path in the Brillouin
<br>
</font><font color="#444444">> zone(generally connecting the symmetry points), I would suggest two options:
<br>
</font><font color="#444444">> 1. Use XCrysden (<a href="http://www.xcrysden.org/XCrySDen.html" target="_blank">http://www.xcrysden.org/XCrySDen.html</a>) . It has an option
<br>
</font><font color="#444444">> for generating kpoints.
<br>
</font><font color="#444444">> 2. Write ur own recipe in your favourite language :D ... its fairly simple.
<br>
</font><font color="#444444">> Make sure the format is consistent with that used in pwscf.
<br>
</font><font color="#444444">>
<br>
</font><font color="#444444">> PS: Its a suggestion that you start your mail with a polite address to the
<br>
</font><font color="#444444">> community... just a suggestion... chill
<br>
</font><font color="#444444">>
<br>
</font><font color="#444444">> Sincerely,
<br>
</font><font color="#444444">> Sreekar Guddeti
<br>
</font><font color="#444444">> Undergraduate (5th year)
<br>
</font><font color="#444444">> Engineering Physics
<br>
</font><font color="#444444">> IIT Bombay
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</font><font color="#444444">> India
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<br></blockquote></div><br><br clear="all"><br>-- <br><div>Mohsen Modarresi, </div>
<div>PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.<br>Phone +98-9133452131</div><br>