[Pw_forum] Zn NC_PP from qe-forge

Giuseppe Mattioli giuseppe.mattioli at mlib.ism.cnr.it
Fri Oct 14 15:12:51 CEST 2011


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.



-- 
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.
********************************************************

   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>


More information about the Pw_forum mailing list