[Pw_forum] Zn NC_PP from qe-forge

之王 改王 songsongfc at yahoo.com.cn
Sat Oct 15 15:29:27 CEST 2011


Dear Giuseppe:
I see my output file:
bfgs converged in   7 scf cycles and   4 bfgs steps

     (criteria: energy < 0.10E-04, force < 0.10E-03, cell < 0.50E+00)

the con

total energy              =    -338.60645412 Ry
     Harris-Foulkes estimate   =    -338.60645412 Ry
     estimated scf accuracy    <          3.3E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -91.38378899 Ry
     hartree contribution      =      81.54028728 Ry
     xc contribution           =    -113.31772437 Ry
    
 ewald contribution        =    -215.44522804 Ry

     convergence has been achieved in   8 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00000000    0.00000000    0.00004539
     atom   2 type  1   force =     0.00000000    0.00000000    0.00004539
     atom   3 type  2   force =     0.00000000    0.00000000   -0.00004539
     atom   4 type  2   force =     0.00000000    0.00000000  
 -0.00004539

     Total force =     0.000091     Total SCF correction =     0.000001


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.04
  -0.00000057   0.00000000   0.00000000         -0.08      0.00      0.00
   0.00000000  -0.00000057   0.00000000          0.00     -0.08      0.00
   0.00000000   0.00000000  
 0.00000198          0.00      0.00      0.29


     bfgs converged in   7 scf cycles and   4 bfgs steps
     (criteria: energy < 0.10E-04, force < 0.10E-03, cell < 0.50E+00)

     End of BFGS Geometry Optimization

     Final enthalpy =    -338.6064541238 Ry
Begin final coordinates
     new unit-cell volume =    331.68137 a.u.^3 (    49.15011 Ang^3 )

CELL_PARAMETERS (alat=  6.22300000)
   0.994801477   0.000000000   0.000000000
  -0.497400738   0.861523350   0.000000000
   0.000000000   0.000000000   1.605898909

ATOMIC_POSITIONS
 (crystal)
Zn       0.333333333   0.666666667  -0.000036499
Zn       0.666666667   0.333333333   0.499963501
O        0.333333333   0.666666667   0.379036499
O        0.666666667   0.333333333   0.879036499
End final coordinates

Best 
Regards
Yun Song,Kang

Department Physical Science and Technology of  Inner Mongolia University.

--- 11年10月14日,周五, Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it> 写道:

发件人: Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it>
主题: Re: [Pw_forum] Zn NC_PP from qe-forge
收件人: "PWSCF Forum" <pw_forum at pwscf.org>
日期: 2011年10月14日,周五,下午9:12


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>
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111015/70fcbb83/attachment-0001.htm 


More information about the Pw_forum mailing list