[Pw_forum] Zn NC_PP from qe-forge
GAO Zhe
flux_ray12 at 163.com
Wed Oct 19 13:35:25 CEST 2011
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,"之王 改王" <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年10月16日，周日,giuseppe.mattioli at mlib.ism.cnr.it<giuseppe.mattioli at mlib.ism.cnr.it> 写道：
发件人:giuseppe.mattioli at mlib.ism.cnr.it <giuseppe.mattioli at mlib.ism.cnr.it>
主题: Re: [Pw_forum] Zn NC_PP from qe-forge
收件人:pw_forum at pwscf.org
日期: 2011年10月16日,周日,下午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.
>
>
>
> --
> ********************************************************
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> la propriètè, la sùretè et la rèsistance à 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>
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