[Pw_forum] Zn NC_PP from qe-forge

[之王 改王]

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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