Dear GAO Zhe: ?? Thank you for providing this paper.I will study carefully. Best Regards
Yun Song,Kang Department Physical Science and Technology of Inner Mongolia University. --- 11?10?19????, GAO Zhe <flux_ray12 at 163.com> ??? ???: GAO Zhe <flux_ray12 at 163.com> ??: Re: [Pw_forum] Zn NC_PP from qe-forge ???: "PWSCF Forum" <pw_forum at pwscf.org> ??: 2011?10?19?,??,??7:35 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. This PPT may help you understand convergence test, even though it comes from CASTEP group: http://www.castep.org/CASTEP_talks_07/refson1.pdf -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-10-19 19:17:54,"?????"?<songsongfc at yahoo.com.cn> wrote: Dear Giuseppe: ? 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. Best Regrads. Yun Song,Kang Department Physical Science and Technology of Inner Mongolia University. --- 11?10?16????, giuseppe.mattioli at mlib.ism.cnr.it <giuseppe.mattioli at mlib.ism.cnr.it> ??? ???: giuseppe.mattioli at mlib.ism.cnr.it <giuseppe.mattioli at mlib.ism.cnr.it> ??: Re: [Pw_forum] Zn NC_PP from qe-forge ???: pw_forum at pwscf.org ??: 2011?10?16?,??,??8:33 Dear Yung Song What Paolo means is that you should perform a series of calculation? (for example on the ZnO cell) by raising the wfc cutoff. When all the? parameters (Energy, forces, eigenvalues...) become stable between two? calculations with different cutoff, then you have reached convergence? with respect to the wfc basis set. How much stable? Well... It depends? on your purposes (and on your experience of a given system);? calculations are sometimes art more than science...:-) Hope this suggestion helps more than the previous one, but listen to? Paolo: do not start production runs unless you've really understood? them. Giuseppe Giuseppe Mattioli ISM-CNR Italy Quoting ?? ?? <songsongfc at yahoo.com.cn>: > Dear Paolo and Giuseppe: > Thanks for your help. It seems to be necessary to learn the mean of??? > concergence. > > Best > Regards > > Yun Song,Kang > > Department Physical Science and Technology of? Inner Mongolia University. > > --- 11?10?14????, Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it> ??? > > ???: Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it> > ??: Re: [Pw_forum] Zn NC_PP from qe-forge > ???: "PWSCF Forum" <pw_forum at pwscf.org> > ??: 2011?10?14?,??,??9:12 > > > Dear Yun Song > A 62Ry cutoff could be quite poor both in the case of your NC Zn (it contains > a quite deep 3d shell) and for your NC O. > You should reach concergence with respect to the wf cutoff before attempting > to perform phonon calculations. > HTH > Giuseppe > > > On Friday 14 October 2011 15:03:48 ?? ?? wrote: >> Hi, >> ? Recently,I generate Zn NC-PP using the PP library from qe-forge project. >> I want to generate Zn.pz-nc.UPF using ld1.x. >> My Zn.-nc.in is followed: >> ?&input >> ?? title='Zn', >> ?? zed=30., >> ?? rel=0, >> ?? config='[Ar] 4s2.0 4p0.0 3d10.0', >> ?? iswitch=3, >> ?? dft='PZ' >> ?/ >> ?&inputp >> ?? pseudotype=2, >> ?? file_pseudopw='Zn.pz-nc.UPF', >> ?? author='TM', >> ?? lloc=0, >> ?? nlcc=.true., >> ?? tm=.true. >> ?/ >> 3 >> 4P? 2? 1? 0.00? 0.00? 2.30? 2.30? 0.0 >> 3D? 3? 2 10.00? 0.00? 2.30? 2.30? 0.0 >> 4S? 1? 0? 2.00? 0.00? 2.30? 2.30? 0.0 >> >> >> And I calculate ZnO vc-relax using Zn.pz-nc.UPF and O.pz-mt.UPF, >> the theory is a=6.223 c/a=1.614, after calculating vc-relax is a=6.191 >> c/a=1.614 with ecutwfc=62Ry. >> >> However, No matter how I try to calculate,the phonon frequency is negative >> >> The scf and ph file is followed: >> &CONTROL >> ???????????????? calculation = 'scf' , >> ??????????????? restart_mode = 'from_scratch' , >> ????????????????????? outdir = '/root/ZnO/915-phonon' , >> ????????????????? pseudo_dir = '/root/pseudopotential' , >> ????????????????????? prefix = 'ZnO' , >> ?????????????? etot_conv_thr = 1.0D-5 , >> ?????????????? forc_conv_thr = 1.0D-4 , >> ???????????????????? tstress = .true. , >> ???????????????????? tprnfor = .true. , >> ?/ >> ?&SYSTEM >> ?????????????????????? ibrav = 4, >> ?????????????????? celldm(1) = 6.191, >> ?????????????????? celldm(3) = 1.614, >> ???????????????????????? nat = 4, >> ??????????????????????? ntyp = 2, >> ???????????????????? ecutwfc = 62 , >> ?/ >> ?&ELECTRONS >> ??????????????????? conv_thr = 1.0d-10 , >> ???????????????? mixing_mode = 'plain' , >> ???????????????? mixing_beta = 0.6 , >> ???????????? diagonalization = 'david' , >> ?/ >> ATOMIC_SPECIES >> ?? Zn?? 65.40900? Zn.pz-nc.UPF >> ??? O?? 15.99940? O.pz-mt.UPF >> ATOMIC_POSITIONS crystal >> Zn?????? 0.333333333?? 0.666666667? -0.000036499?? 1 1 1 >> Zn?????? 0.666666667?? 0.333333333?? 0.499963501?? 1 1 1 >> O??????? 0.333333333?? 0.666666667?? 0.379036499?? 1 1 1 >> O??????? 0.666666667?? 0.333333333?? 0.879036499?? 1 1 1 >> K_POINTS automatic >> ? 4 4 4?? 1 1 1 >> >> >> >> phonons of ZnO??????????????????????????????????????? >> ?&INPUTPH >> ????????????????????? outdir = '/root/ZnO/915-phonon' , >> ????????????????????? prefix = 'ZnO' , >> ????????????????????? fildyn = 'ZnO_IR.dyn' , >> ??????????????????? fildvscf = 'ZnO.dv' , >> ?????????????????????? ldisp = .true., >> ???????????????????????? nq1 = 4 , >> ???????????????????????? nq2 = 4 , >> ???????????????????????? nq3 = 4 , >> ?????????????????????? epsil = .false., >> ??????????????????????? elph = .false., >> ??????????????????????? fpol = .false. , >> ???????????????????? recover = .false. , >> ??????????????????? amass(1) = 65.4090, >> ??????????????????? amass(2) = 15.9994, >> ????????????????????? tr2_ph = 1.0d-12 , >> ?/ >> >> Best >> Regards >> Yun Song,Kang >> >> Department Physical Science and Technology of? Inner Mongolia University. > > > > -- > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > ******************************************************** > > ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? > ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? > ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? > ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? > ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? > ? ?E-mail: <giuseppe.mattioli at ism.cnr.it> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -----???????----- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111019/98215c71/attachment-0001.htm
