<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">If you are not farmiliar with convergence test, then it is so dangerous for your calculations, since your result can not be proved as self-consistents and reliable. <br>This PPT may help you understand convergence test, even though it comes from CASTEP group:<br>http://www.castep.org/CASTEP_talks_07/refson1.pdf<br><br><div>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br>
</div><div id="divNeteaseMailCard"></div><br>At 2011-10-19 19:17:54,"之王 改王" <songsongfc@yahoo.com.cn> wrote:<br> <blockquote id="isReplyContent" style="padding-left: 1ex; margin: 0px 0px 0px 0.8ex; border-left: 1px solid rgb(204, 204, 204);"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font: inherit;" valign="top"><div>Dear Giuseppe:</div>
<div> Hi, your adivce is great help for me. I have understood a lot since learning your adivce.I think your means that the parameters change relatively small between different wfc cut off(such as 67 and 60) ,it note stable? Is it right? I will try and follow you and Paolo's advice.<br><br>Best</div>
<div>Regrads.<br>Yun Song,Kang<br>Department Physical Science and Technology of Inner Mongolia University.<br><br>--- <b>11年10月16日，周日, <a href="mailto:giuseppe.mattioli@mlib.ism.cnr.it">giuseppe.mattioli@mlib.ism.cnr.it</a> <i><<a href="mailto:giuseppe.mattioli@mlib.ism.cnr.it">giuseppe.mattioli@mlib.ism.cnr.it</a>></i></b> 写道：<br></div>
<blockquote style="border-left: 2px solid rgb(16, 16, 255); padding-left: 5px; margin-left: 5px;"><br>发件人: <a href="mailto:giuseppe.mattioli@mlib.ism.cnr.it">giuseppe.mattioli@mlib.ism.cnr.it</a> <<a href="mailto:giuseppe.mattioli@mlib.ism.cnr.it">giuseppe.mattioli@mlib.ism.cnr.it</a>><br>主题: Re: [Pw_forum] Zn NC_PP from qe-forge<br>收件人: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>日期: 2011年10月16日,周日,下午8:33<br><br>
<div class="plainMail"><br>Dear Yung Song<br>What Paolo means is that you should perform a series of calculation <br>(for example on the ZnO cell) by raising the wfc cutoff. When all the <br>parameters (Energy, forces, eigenvalues...) become stable between two <br>calculations with different cutoff, then you have reached convergence <br>with respect to the wfc basis set. How much stable? Well... It depends <br>on your purposes (and on your experience of a given system); <br>calculations are sometimes art more than science...:-)<br>Hope this suggestion helps more than the previous one, but listen to <br>Paolo: do not start production runs unless you've really understood <br>them.<br><br>Giuseppe<br><br>Giuseppe Mattioli<br>ISM-CNR<br>Italy<br><br><br>Quoting ?? ?? <<a href="http://cn.mc158.mail.yahoo.com/mc/compose?to=songsongfc@yahoo.com.cn" ymailto="mailto:songsongfc@yahoo.com.cn">songsongfc@yahoo.com.cn</a>>:<br><br>> Dear Paolo and Giuseppe:<br>> Thanks for your help. It seems to be necessary to learn the mean of <br>> concergence.<br>><br>> Best<br>> Regards<br>><br>> Yun Song,Kang<br>><br>> Department Physical Science and Technology of Inner Mongolia University.<br>><br>> --- 11?10?14????, Giuseppe Mattioli <<a href="http://cn.mc158.mail.yahoo.com/mc/compose?to=giuseppe.mattioli@mlib.ism.cnr.it" ymailto="mailto:giuseppe.mattioli@mlib.ism.cnr.it">giuseppe.mattioli@mlib.ism.cnr.it</a>> ???<br>><br>> ???: Giuseppe Mattioli <<a href="http://cn.mc158.mail.yahoo.com/mc/compose?to=giuseppe.mattioli@mlib.ism.cnr.it" ymailto="mailto:giuseppe.mattioli@mlib.ism.cnr.it">giuseppe.mattioli@mlib.ism.cnr.it</a>><br>> ??: Re: [Pw_forum] Zn NC_PP from qe-forge<br>> ???: "PWSCF Forum" <<a href="http://cn.mc158.mail.yahoo.com/mc/compose?to=pw_forum@pwscf.org" ymailto="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>> ??: 2011?10?14?,??,??9:12<br>><br>><br>> Dear Yun Song<br>> A 62Ry cutoff could be quite poor both in the case of your NC Zn (it contains<br>> a quite deep 3d shell) and for your NC O.<br>> You should reach concergence with respect to the wf cutoff before attempting<br>> to perform phonon calculations.<br>> HTH<br>> Giuseppe<br>><br>><br>> On Friday 14 October 2011 15:03:48 ?? ?? wrote:<br>>> Hi,<br>>> Recently,I generate Zn NC-PP using the PP library from qe-forge project.<br>>> I want to generate Zn.pz-nc.UPF using ld1.x.<br>>> My Zn.-nc.in is followed:<br>>> &input<br>>> title='Zn',<br>>> zed=30.,<br>>> rel=0,<br>>> config='[Ar] 4s2.0 4p0.0
3d10.0',<br>>> iswitch=3,<br>>> dft='PZ'<br>>> /<br>>> &inputp<br>>> pseudotype=2,<br>>> file_pseudopw='Zn.pz-nc.UPF',<br>>> author='TM',<br>>> lloc=0,<br>>> nlcc=.true.,<br>>> tm=.true.<br>>> /<br>>> 3<br>>> 4P 2 1 0.00 0.00 2.30 2.30 0.0<br>>> 3D 3 2 10.00 0.00 2.30 2.30 0.0<br>>> 4S 1 0 2.00 0.00 2.30 2.30 0.0<br>>><br>>><br>>> And I calculate ZnO vc-relax using Zn.pz-nc.UPF and O.pz-mt.UPF,<br>>> the theory is a=6.223 c/a=1.614, after calculating vc-relax is a=6.191<br>>> c/a=1.614 with ecutwfc=62Ry.<br>>><br>>> However, No matter how I try to calculate,the phonon frequency is
negative<br>>><br>>> The scf and ph file is followed:<br>>> &CONTROL<br>>> calculation = 'scf' ,<br>>> restart_mode = 'from_scratch' ,<br>>> outdir = '/root/ZnO/915-phonon' ,<br>>> pseudo_dir = '/root/pseudopotential' ,<br>>> prefix = 'ZnO' ,<br>>> etot_conv_thr = 1.0D-5
,<br>>> forc_conv_thr = 1.0D-4 ,<br>>> tstress = .true. ,<br>>> tprnfor = .true. ,<br>>> /<br>>> &SYSTEM<br>>> ibrav = 4,<br>>> celldm(1) = 6.191,<br>>> celldm(3) = 1.614,<br>>>
nat = 4,<br>>> ntyp = 2,<br>>> ecutwfc = 62 ,<br>>> /<br>>> &ELECTRONS<br>>> conv_thr = 1.0d-10 ,<br>>> mixing_mode = 'plain' ,<br>>> mixing_beta = 0.6 ,<br>>>
diagonalization = 'david' ,<br>>> /<br>>> ATOMIC_SPECIES<br>>> Zn 65.40900 Zn.pz-nc.UPF<br>>> O 15.99940 O.pz-mt.UPF<br>>> ATOMIC_POSITIONS crystal<br>>> Zn 0.333333333 0.666666667 -0.000036499 1 1 1<br>>> Zn 0.666666667 0.333333333 0.499963501 1 1 1<br>>> O 0.333333333 0.666666667 0.379036499 1 1 1<br>>> O 0.666666667 0.333333333 0.879036499 1 1 1<br>>> K_POINTS automatic<br>>> 4 4 4 1 1 1<br>>><br>>><br>>><br>>>
phonons of ZnO <br>>> &INPUTPH<br>>> outdir = '/root/ZnO/915-phonon' ,<br>>> prefix = 'ZnO' ,<br>>> fildyn = 'ZnO_IR.dyn' ,<br>>> fildvscf = 'ZnO.dv' ,<br>>>
ldisp = .true.,<br>>> nq1 = 4 ,<br>>> nq2 = 4 ,<br>>> nq3 = 4 ,<br>>> epsil = .false.,<br>>> elph
= .false.,<br>>> fpol = .false. ,<br>>> recover = .false. ,<br>>> amass(1) = 65.4090,<br>>> amass(2) = 15.9994,<br>>> tr2_ph = 1.0d-12 ,<br>>> /<br>>><br>>> Best<br>>> Regards<br>>> Yun Song,Kang<br>>><br>>> Department Physical Science and Technology of Inner
Mongolia University.<br>><br>><br>><br>> --<br>> ********************************************************<br>> - Article premier - Les hommes naissent et demeurent<br>> libres et ègaux en droits. Les distinctions sociales<br>> ne peuvent être fondèes que sur l'utilitè commune<br>> - Article 2 - Le but de toute association politique<br>> est la conservation des droits naturels et<br>> imprescriptibles de l'homme. Ces droits sont la libertè,<br>> la propriètè, la sùretè et la rèsistance à l'oppression.<br>> ********************************************************<br>><br>> Giuseppe Mattioli <br>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA <br>> v. Salaria Km 29,300 - C.P. 10 <br>> I
00015 - Monterotondo Stazione (RM) <br>> Tel + 39 06 90672836 - Fax +39 06 90672316 <br>> E-mail: <<a href="http://cn.mc158.mail.yahoo.com/mc/compose?to=giuseppe.mattioli@ism.cnr.it" ymailto="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a href="http://cn.mc158.mail.yahoo.com/mc/compose?to=Pw_forum@pwscf.org" ymailto="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><br><br><br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="http://cn.mc158.mail.yahoo.com/mc/compose?to=Pw_forum@pwscf.org" ymailto="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></div></blockquote></td></tr></tbody></table></blockquote></div><br><br><span title="neteasefooter"><span id="netease_mail_footer"></span></span>