<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><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, giuseppe.mattioli@mlib.ism.cnr.it <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@mlib.ism.cnr.it <giuseppe.mattioli@mlib.ism.cnr.it><BR>主题: Re: [Pw_forum] Zn NC_PP from qe-forge<BR>收件人: pw_forum@pwscf.org<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
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