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<div>Dear QE users
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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.
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----您于 Sun, 28 Aug 2011 09:22:39 +0200 的来信中写到: ----
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</FONT><FONT color=#444444>> 1. error in epsilon.x calculation (Mahdi Faqieh nasiri)
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</FONT><FONT color=#444444>> 2. Re: error in epsilon.x calculation (Mohsen Modaresi)
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</FONT><FONT color=#444444>> 3. Re: KPOINTS (sreekar guddeti)
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> ----------------------------------------------------------------------
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> Message: 1
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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>pw_forum@pwscf.org</A>"
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</FONT><FONT color=#444444>> Message-ID:
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</FONT><FONT color=#444444>> Content-Type: text/plain; charset="iso-8859-1"
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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
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</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>> ?
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</FONT><FONT color=#444444>> Mahdi Faghih nasiri
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</FONT><FONT color=#444444>> MSC,
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</FONT><FONT color=#444444>> Guilan University,
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</FONT><FONT color=#444444>> Rasht, Iran.
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</FONT><FONT color=#444444>> -------------- next part --------------
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</FONT><FONT color=#444444>> ------------------------------
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</FONT><FONT color=#444444>>
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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
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</FONT><FONT color=#444444>> From: Mohsen Modaresi
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</FONT><FONT color=#444444>> Subject: Re: [Pw_forum] error in epsilon.x calculation
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</FONT><FONT color=#444444>> To: Mahdi Faqieh nasiri , PWSCF Forum
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> Message-ID:
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</FONT><FONT color=#444444>> Dear Mahdi,
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</FONT><FONT color=#444444>> Before ask a new question check the previous discussion. you should set,
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> nosym = .TRUE. ,
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</FONT><FONT color=#444444>> noinv = .TRUE. ,
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</FONT><FONT color=#444444>> Best Rigards,
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> On Sat, Aug 27, 2011 at 3:32 AM, Mahdi Faqieh nasiri
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</FONT><FONT color=#444444>> wrote:
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> Dear all,
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</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
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</FONT><FONT color=#444444>> >
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> task # 0
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> from grid_build : error # 2
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> non unifrom kpt grid
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</FONT><FONT color=#444444>> >
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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</FONT><FONT color=#444444>> >
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</FONT><FONT color=#444444>> >
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</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.
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</FONT><FONT color=#444444>> >
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> _______________________________________________
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> --
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</FONT><FONT color=#444444>> Mohsen Modarresi,
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</FONT><FONT color=#444444>> PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
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</FONT><FONT color=#444444>> Message: 3
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</FONT><FONT color=#444444>> Date: Sat, 27 Aug 2011 16:37:36 +0530
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</FONT><FONT color=#444444>> From: sreekar guddeti
<BR>
</FONT><FONT color=#444444>> Subject: Re: [Pw_forum] KPOINTS
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</FONT><FONT color=#444444>> To: <A href=mailto:pw_forum@pwscf.org>pw_forum@pwscf.org</A>
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</FONT><FONT color=#444444>> Message-ID:
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</FONT><FONT color=#444444>> @bhabya
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</FONT><FONT color=#444444>> Respected Mr. Sahoo,
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> >
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> how can one give the k points in nscf calculation (band structure ) of
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> tetragonal phase (B10)
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</FONT><FONT color=#444444>> >
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> If by this you mean selection of kpoints along a path in the Brillouin
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</FONT><FONT color=#444444>> zone(generally connecting the symmetry points), I would suggest two options:
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</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
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</FONT><FONT color=#444444>> for generating kpoints.
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</FONT><FONT color=#444444>> 2. Write ur own recipe in your favourite language :D ... its fairly simple.
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</FONT><FONT color=#444444>> Make sure the format is consistent with that used in pwscf.
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> PS: Its a suggestion that you start your mail with a polite address to the
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</FONT><FONT color=#444444>> community... just a suggestion... chill
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> Sincerely,
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</FONT><FONT color=#444444>> Sreekar Guddeti
<BR>
</FONT><FONT color=#444444>> Undergraduate (5th year)
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</FONT><FONT color=#444444>> Engineering Physics
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</FONT><FONT color=#444444>> IIT Bombay
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</FONT><FONT color=#444444>> India
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