[Pw_forum] Zn NC_PP from qe-forge

[Giuseppe Mattioli]

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                            
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