<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Hi,<br>  Recently,I generate Zn NC-PP using the PP library from qe-forge project.<br>I want to generate Zn.pz-nc.UPF using ld1.x.<br>My Zn.-nc.in is followed:<br><span style="text-decoration: underline;"> &input<br>   title='Zn',<br>   zed=30.,<br>   rel=0,<br>   config='[Ar] 4s2.0 4p0.0 3d10.0',<br>   iswitch=3,<br>   dft='PZ'<br> /<br> &inputp<br>   pseudotype=2,<br>   file_pseudopw='Zn.pz-nc.UPF',<br>   author='TM',<br>   lloc=0,<br>   nlcc=.true.,<br>   tm=.true.<br> /<br>3<br>4P  2  1  0.00  0.00  2.30  2.30  0.0<br>3D  3  2 10.00  0.00  2.30  2.30  0.0<br>4S  1  0  2.00  0.00  2.30  2.30 
 0.0<br></span><br><br>And I calculate ZnO vc-relax using Zn.pz-nc.UPF and O.pz-mt.UPF,<br>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.<br><br>However, No matter how I try to calculate,the phonon frequency is negative<br><br>The scf and ph file is followed:<br>&CONTROL<br>                 calculation = 'scf' ,<br>                restart_mode = 'from_scratch' ,<br>                      outdir = '/root/ZnO/915-phonon' ,<br>                  pseudo_dir = '/root/pseudopotential'
 ,<br>                      prefix = 'ZnO' ,<br>               etot_conv_thr = 1.0D-5 ,<br>               forc_conv_thr = 1.0D-4 ,<br>                     tstress = .true. ,<br>                     tprnfor = .true. ,<br> /<br> &SYSTEM<br>                       ibrav = 4,<br>                   celldm(1) =
 6.191,<br>                   celldm(3) = 1.614,<br>                         nat = 4,<br>                        ntyp = 2,<br>                     ecutwfc = 62 ,<br> /<br> &ELECTRONS<br>                    conv_thr = 1.0d-10 ,<br>                 mixing_mode = 'plain'
 ,<br>                 mixing_beta = 0.6 ,<br>             diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br>   Zn   65.40900  Zn.pz-nc.UPF <br>    O   15.99940  O.pz-mt.UPF <br>ATOMIC_POSITIONS crystal <br>Zn       0.333333333   0.666666667  -0.000036499   1 1 1<br>Zn       0.666666667   0.333333333   0.499963501   1 1 1<br>O        0.333333333   0.666666667   0.379036499   1 1 1<br>O        0.666666667   0.333333333   0.879036499   1 1 1<br>K_POINTS automatic <br>  4 4 4   1 1
 1<br><br><br><br>phonons of ZnO                                        <br> &INPUTPH<br>                      outdir = '/root/ZnO/915-phonon' ,<br>                      prefix = 'ZnO' ,<br>                      fildyn = 'ZnO_IR.dyn' ,<br>                    fildvscf = 'ZnO.dv'
 ,<br>                       ldisp = .true.,<br>                         nq1 = 4 ,<br>                         nq2 = 4 ,<br>                         nq3 = 4 ,<br>                       epsil = .false.,<br>                        elph =
 .false.,<br>                        fpol = .false. ,<br>                     recover = .false. ,<br>                    amass(1) = 65.4090,<br>                    amass(2) = 15.9994,<br>                      tr2_ph = 1.0d-12 ,<br> /<br><br>Best<br>Regards<br>Yun Song,Kang<br>
Department Physical Science and Technology of  Inner Mongolia University.</td></tr></table>