[QE-users] [SPAM] QE Born effective charges and Dielectric Constant

[孙昊冉]

Dear professors and experts:




When i use pw.x and ph.x to calculate the Born effective charges and Dielectric Constant of some materials.there are some problems, it can't output Born effective charges and Dielectric Constant in the ph.out. 




the output in the ph.out file like this: 

 

 Alpha used in Ewald sum =   2.8000

 PHONON       :      1h34m CPU      1h35m WALL





 Representation #   1 mode #   1


 Self-consistent Calculation


 Pert. #  1: Fermi energy shift (Ry) =    -1.0412E-02    -4.0390E-28


 iter #   1 total cpu time :  5943.6 secs   av.it.:   6.2

 thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  7.812E-08

 Pert. #  1: Fermi energy shift (Ry) =    -2.3676E-02     1.0097E-28


 iter #   2 total cpu time :  6205.5 secs   av.it.:  18.7

 thresh= 2.795E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.017E-07

 Pert. #  1: Fermi energy shift (Ry) =    -3.2299E-02    -5.0487E-29


 iter #   3 total cpu time :  6458.7 secs   av.it.:  17.8


 thresh= 3.188E-05 alpha_mix =  0.700 |ddv_scf|^2 =  8.469E-07


 Pert. #  1: Fermi energy shift (Ry) =     6.3630E-03    -5.0487E-29


 iter #   4 total cpu time :  6657.1 secs   av.it.:  13.0


 thresh= 9.203E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.923E-08


 Pert. #  1: Fermi energy shift (Ry) =     1.4925E-02    -1.2622E-29








It should have output of Born effective charges and Dielectric Constant after "PHONON   : 1h34m CPU  1h35m WALL" and before "Representation #   1 mode #   1". But there is no output here.

 




My input file is as follows.


pw.in:

&CONTROL 

  calculation='scf' 

  restart_mode='from_scratch'

  tprnfor=.true.

  tstress=.true. 

  prefix ='*'

  pseudo_dir = '*/qe/qe6.8/pseudo'

  outdir='./tmp'

  

/

&SYSTEM

  ibrav= 0, 

  nat= 53, 

  ntyp= 2, 

  occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-4,

  ecutwfc = 125, 

  ecutrho = 900,

/

&ELECTRONS

  conv_thr = 1.0d-12  

  diago_david_ndim=4 

/

ATOMIC_SPECIES

***
ph.in:

&inputph

  tr2_ph=1.0d-14,

  prefix ='**',

  !epsil=.false.,

  ldisp=.true.,

  nq1=2, nq2=2, nq3=2,

  amass(1)=*,

  amass(2)=*,

  outdir='./tmp',

  fildyn='*',

  !start_q=num

  !last_q=num

  recover=.true.,

 /

!0.0 0.0 0.0





Thank you!
Dr Haoran Sun




XinJiang Universiry 
Urumqi



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