<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Dear Giuseppe:</DIV>
<DIV> Thank you for explaining.I will follow this idea.</DIV>
<DIV>Yours</DIV>
<DIV>Yun Song<BR><BR>Yun Song,Kang<BR>Department Physical Science and Technology of Inner Mongolia University.<BR><BR>--- <B>11年10月19日，周三, Giuseppe Mattioli <I><giuseppe.mattioli@mlib.ism.cnr.it></I></B> 写道：<BR></DIV>
<BLOCKQUOTE style="BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING-LEFT: 5px; MARGIN-LEFT: 5px"><BR>发件人: Giuseppe Mattioli <giuseppe.mattioli@mlib.ism.cnr.it><BR>主题: Re: [Pw_forum] Zn NC_PP from qe-forge<BR>收件人: "PWSCF Forum" <pw_forum@pwscf.org><BR>日期: 2011年10月19日,周三,下午8:59<BR><BR>
<DIV class=plainMail><BR>Dear Yung Song<BR>I think you've "kind of" understood...:-)<BR>For example, only to be sure, you may try to calculate the ZnO lattice <BR>parameters at increasing wfc cutoffs (70, 80, 90, 100, ... Ry) and check when <BR>they become stable (i.e., converge of lattice parameters reached with respect <BR>to the wfc cutoff). This is probably the most important convergence test in <BR>your case.<BR>Yours<BR>Giuseppe<BR><BR>On Wednesday 19 October 2011 13:35:25 GAO Zhe wrote:<BR>> If you are not farmiliar with convergence test, then it is so dangerous for<BR>> your calculations, since your result can not be proved as self-consistents<BR>> and reliable. This PPT may help you understand convergence test, even<BR>> though it comes from CASTEP group:<BR>> <A href="http://www.castep.org/CASTEP_talks_07/refson1.pdf" target=_blank>http://www.castep.org/CASTEP_talks_07/refson1.pdf</A><BR>><BR>><BR>> --<BR>> GAO
Zhe<BR>> CMC Lab, MSE, SNU, Seoul, S.Korea<BR>><BR>><BR>> At 2011-10-19 19:17:54,"之王 改王" <<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>> wrote:<BR>><BR>> Dear Giuseppe:<BR>> Hi, your adivce is great help for me. I have understood a lot since<BR>> learning your adivce.I think your means that the parameters change<BR>> relatively small between different wfc cut off(such as 67 and 60) ,it note<BR>> stable? Is it right? I will try and follow you and Paolo's advice.<BR>><BR>> Best<BR>> Regrads.<BR>> Yun Song,Kang<BR>> Department Physical Science and Technology of Inner Mongolia University.<BR>><BR>> ---11年10月16日，周日,<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><<A href="http://cn.mc158.mail.yahoo.com/mc/compose?to=giuseppe.mattioli@mlib.is" ymailto="mailto:giuseppe.mattioli@mlib.is">giuseppe.mattioli@mlib.is</A><BR>>m.cnr.it> 写道：<BR>><BR>><BR>> 发件人:<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> <<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>> 主题: Re: [Pw_forum] Zn NC_PP from qe-forge<BR>> 收件人:<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>> 日期: 2011年10月16日,周日,下午8:33<BR>><BR>><BR>><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>> 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>> > 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>> ><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<BR>> > contains a quite deep 3d shell) and for your NC O.<BR>> > You should reach concergence with respect to the wf cutoff before<BR>> > attempting to perform phonon calculations.<BR>> > HTH<BR>> > Giuseppe<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<BR>> >> project. 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<BR>> >> 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<BR>> >> University.<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>> 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>- 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></DIV></BLOCKQUOTE></td></tr></table>