[Pw_forum] Zn NC_PP from qe-forge

[之王 改王]

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年10月14日，周五, Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it> 写道：

发件人: Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it>
主题: Re: [Pw_forum] Zn NC_PP from qe-forge
收件人: "PWSCF Forum" <pw_forum at pwscf.org>
日期: 2011年10月14日,周五,下午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 之王 改王 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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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
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