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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111014/447d8632/attachment-0001.htm
