<FONT size=2><SPAN lang=EN-US style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman','serif'; mso-ansi-language: EN-US"> <div class=MsoNormal style="MARGIN: 5pt 0cm; LINE-HEIGHT: normal; mso-pagination: none; mso-layout-grid-align: none"><SPAN lang=EN-US style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman','serif'; mso-ansi-language: EN-US; mso-ascii-theme-font: major-bidi; mso-fareast-font-family: 'Times New Roman'; mso-hansi-theme-font: major-bidi; mso-bidi-theme-font: major-bidi; mso-fareast-language: FR">Dear Javad,<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 5pt 0cm; LINE-HEIGHT: normal; mso-pagination: none; mso-layout-grid-align: none"><SPAN lang=EN-US style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman','serif'; mso-ansi-language: EN-US; mso-ascii-theme-font: major-bidi; mso-fareast-font-family: 'Times New Roman'; mso-hansi-theme-font: major-bidi; mso-bidi-theme-font:
major-bidi; mso-fareast-language: FR">Thank you very much for your help, and for your time.<o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 5pt 0cm; LINE-HEIGHT: normal; mso-pagination: none; mso-layout-grid-align: none"><SPAN lang=EN-US style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman','serif'; mso-ansi-language: EN-US; mso-ascii-theme-font: major-bidi; mso-fareast-font-family: 'Times New Roman'; mso-hansi-theme-font: major-bidi; mso-bidi-theme-font: major-bidi; mso-fareast-language: FR">I have already done the vc relaxation. The problem is in my output file.The crystal axes seems to be not similar to that in INPUT_PW file.<o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 5pt 0cm; LINE-HEIGHT: normal; mso-pagination: none; mso-layout-grid-align: none"><SPAN lang=EN-US style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman','serif'; mso-ansi-language: EN-US; mso-ascii-theme-font: major-bidi; mso-fareast-font-family: 'Times New
Roman'; mso-hansi-theme-font: major-bidi; mso-bidi-theme-font: major-bidi; mso-fareast-language: FR">Any comments are highly appreciated. </SPAN></div> <div class=MsoNormal style="MARGIN: 5pt 0cm; LINE-HEIGHT: normal; mso-pagination: none; mso-layout-grid-align: none"><SPAN lang=EN-US style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman','serif'; mso-ansi-language: EN-US; mso-ascii-theme-font: major-bidi; mso-fareast-font-family: 'Times New Roman'; mso-hansi-theme-font: major-bidi; mso-bidi-theme-font: major-bidi; mso-fareast-language: FR">Regards,</SPAN></div> <div class=MsoNormal style="MARGIN: 5pt 0cm; LINE-HEIGHT: normal; mso-pagination: none; mso-layout-grid-align: none"><SPAN lang=EN-US style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman','serif'; mso-ansi-language: EN-US; mso-ascii-theme-font: major-bidi; mso-fareast-font-family: 'Times New Roman'; mso-hansi-theme-font: major-bidi; mso-bidi-theme-font: major-bidi; mso-fareast-language: FR">Fatma</SPAN></div>
<div class=MsoNormal style="MARGIN: 5pt 0cm; LINE-HEIGHT: normal; mso-pagination: none; mso-layout-grid-align: none"></SPAN><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"></div></SPAN> <div class=MsoNormal style="MARGIN: 5pt 0cm; LINE-HEIGHT: normal; mso-pagination: none; mso-layout-grid-align: none"><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">monoclinic (p)<o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: normal; mso-layout-grid-align: none"><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"></SPAN> </div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: normal; mso-layout-grid-align: none"><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language:
EN-US">======================</SPAN> INPUT_PW <SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">======================</SPAN></SPAN></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: normal; mso-layout-grid-align: none"><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"></SPAN><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN style="mso-spacerun: yes"> </SPAN>v1 = (a,0,0), v2= (b*cos(gamma), b*sin(gamma), 0),<SPAN style="mso-spacerun: yes"> </SPAN>v3 = (0, 0, c)<o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 5pt 0cm; LINE-HEIGHT: normal; mso-pagination: none; mso-layout-grid-align: none"><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN style="mso-spacerun:
yes"> </SPAN>where gamma is the angle between axis a and b<o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: normal; mso-layout-grid-align: none"><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">============here is my output file=====<SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">============</SPAN></SPAN></div> <div> <div>bravais-lattice index = 12</div> <div>lattice parameter (a_0) = 23.1113 a.u.</div> <div>unit-cell volume = 1413.2148 (a.u.)^3</div> <div>number of atoms/cell = 20</div> <div>number of atomic types = 5</div> <div>number of electrons = 176.00</div> <div>number of Kohn-Sham states= 88</div> <div>kinetic-energy cutoff = 25.0000 Ry</div> <div>charge density cutoff = 100.0000 Ry</div> <div>convergence threshold = 1.0E-08</div>
<div>mixing beta = 0.7000</div> <div>number of iterations used = 8 plain mixing</div> <div>Exchange-correlation = SLA PW GGX GGC (1422)</div> <div>nstep = 55</div> <div> </div> <div>celldm(1)= 23.111300 celldm(2)= 0.248500 celldm(3)= 0.474200</div> <div>celldm(4)= -0.237000 celldm(5)= 0.000000 celldm(6)= 0.000000</div> <div> </div> <div><STRONG>crystal axes:</STRONG> (cart. coord. in units of a_0)</div> <div>a(1) = ( 1.000000 0.000000 0.000000 ) </div> <div>a(2) = ( -0.058895 0.241420 0.000000 ) </div> <div>a(3) = ( 0.000000 0.000000 0.474200 ) </div> <div> </div> <div>reciprocal axes: (cart. coord. in units 2 pi/a_0)</div> <div>b(1) = ( 1.000000 0.243950 -0.000000 ) </div> <div>b(2) = ( 0.000000 4.142156 0.000000 ) </div> <div>b(3) = ( 0.000000 -0.000000 2.108815 ) </div> <div> </div> <div>:</div> <div>.</div> <div>:</div> <div><STRONG></STRONG> </div> <div><STRONG>No symmetry!</STRONG></div></div> <div></FONT> </div>
<div>.</div> <div>.</div> <div>.</div> <div><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">=============================<SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">=============================<o:p></o:p></SPAN><o:p></o:p></SPAN></div> <div><BR> </div> <div><BR><B><I>Javad hashemifar <jhashemifar@gmail.com></I></B> a écrit :</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"> <DIV>Dear Fatma</DIV> <DIV>I think the best option for you is the vc (volume-cell) relaxation. In this kind of calculations all lattice parameters and atomic positions are relaxed simultaneously. Please see the INPUT_PW file for adjusting the required input parameters.</DIV> <DIV>another option is to relax lattice parameters one by one. In each step you should vary one lattice parameter and fix others. After
finding the optimized value of this lattice parameter, it should be fixed and another lattice parameter should be optimized. The following sequence of relaxation may be useful:</DIV> <DIV> </DIV> <DIV>1. betha (a, b/a, and c/a are fixed to experimental or any other reported value)</DIV> <DIV>2. Volume (betha, b/a, and c/a should be fixed)</DIV> <DIV>3. b/a (betha, Volume, and c/a are fixed)</DIV> <DIV>4. c/a (bethe, Volume, and b/a are fixed)</DIV> <DIV> </DIV> <DIV>it is better to repeat the above sequence more than one time.</DIV> <DIV> </DIV> <DIV>It should be noted that vc relaxation seems to be more appropriate for you.</DIV> <DIV> </DIV> <DIV>Javad</DIV> <DIV><BR><BR> </DIV> <DIV class=gmail_quote>On Mon, Jul 7, 2008 at 10:52 PM, Fatma Litimein <<A href="mailto:flitimein@yahoo.fr">flitimein@yahoo.fr</A>> wrote:<BR> <BLOCKQUOTE class=gmail_quote style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px
solid"> <DIV> <DIV></DIV> <DIV class=Wj3C7c> <FORM name=frmAddAddrs onsubmit='return window.confirm("You are submitting information to an external page.\nAre you sure?");' action=http://address.mail.yahoo.com/yab/fr?v=YM&.rand=76276&A=m&simp=1 method=post target=_blank><FONT size=3><FONT face="Times New Roman"><I>Dear PWscf users, </I></FONT></FONT></FORM> <DIV> <DIV> <DIV style="MARGIN: 5pt 0cm; DIRECTION: ltr; TEXT-ALIGN: left"><FONT size=3><FONT face="Times New Roman"><I>I have a question about optimization of an monoclinic<SPAN> </SPAN>structure, so to do that have I to optimize c/a, V, b/a, V, ...., beta,<SPAN> V</SPAN>, in SCF manner until convergence of the structure or can I<SPAN> </SPAN>perform just one c/a, b/a, V optimization ? How can I to optimize i.e. beta angel? Any comments are welcome. </I></FONT></FONT></DIV> <DIV style="MARGIN: 5pt 0cm; DIRECTION: ltr; TEXT-ALIGN: left"><FONT size=3><FONT face="Times New
Roman"><I><SPAN lang=FR>Thank you in advance </SPAN></I></FONT></FONT><SPAN lang=FR></SPAN></DIV><BR><BR></DIV></DIV><BR><BR>=======================================================<BR>Fatma Litimein <BR>Computational Materials Science Laboratory,<BR>Physics Department, University of Sidi Bel Abbes<BR>Sidi Bel Abbes, 22000 - Algeria<BR>Tel:+213 48-54-95-46 Fax:+213 48-54-19-28 <A href="mailto:flitimein@yahoo.fr" target=_blank>flitimein@yahoo.fr</A><BR>======================================================= <div> <HR SIZE=1> Envoyé avec <A href="http://us.rd.yahoo.com/mailuk/taglines/isp/control/*http://us.rd.yahoo.com/evt=52423/*http://fr.docs.yahoo.com/mail/overview/index.html" target=_blank>Yahoo! Mail</A>.<BR>Une boite mail plus intelligente. <div></div> <div></div></DIV></DIV><BR>_______________________________________________<BR>Pw_forum mailing list<BR><A href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</A><BR><A
href="http://www.democritos.it/mailman/listinfo/pw_forum" target=_blank>http://www.democritos.it/mailman/listinfo/pw_forum</A><BR><BR></BLOCKQUOTE></DIV><BR><BR clear=all><BR>-- <BR>======================================<BR>Seyed Javad Hashemifar, Ph.D.<BR>current address:<BR>Physics Department, University of Duisburg-Essen, <BR>47057 Duisburg, Germany<BR>Tel:+49 203 379 4743 Fax:+49 203 379 4741<BR>permanent address:<BR>Physics Department, Isfahan University of Technology<BR>84154 Isfahan, Iran<BR>Tel: +98 311 391 2375 Fax:+98 311 3912376<BR>--------------------------------------------------------------------------- _______________________________________________<BR>Pw_forum mailing list<BR>Pw_forum@pwscf.org<BR>http://www.democritos.it/mailman/listinfo/pw_forum<BR></BLOCKQUOTE><BR><BR><BR>=======================================================<BR>Fatma Litimein <BR>Computational Materials Science Laboratory,<BR>Physics Department, University of Sidi Bel Abbes<BR>Sidi Bel
Abbes, 22000 - Algeria<BR>Tel:+213 48-54-95-46 Fax:+213 48-54-19-28 <A href="mailto:flitimein@yahoo.fr">flitimein@yahoo.fr</A><BR>=======================================================<p>
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