[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:

 

  calculation='scf' 

  restart_mode='from_scratch'

  tprnfor=.true.

  tstress=.true. 

  prefix ='*'

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

  outdir='./tmp'

  

/



  ibrav= 0, 

  nat= 53, 

  ntyp= 2, 

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

  ecutwfc = 125, 

  ecutrho = 900,

/



  conv_thr = 1.0d-12  

  diago_david_ndim=4 

/

ATOMIC_SPECIES

***
ph.in:



  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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[QE-users] [SPAM] about relax-structure issue

[孙昊冉]

Dear Professors and Experts: 




When I use pw.x to relax a cell structure. I meet a question that "= Bad 
termination of one of your application processes =rank 0 pid... running at ...  
=exit status: 3." I wonder that what is the exactly meaning of exit status: 3. 

Many Thanks

The input file is list as follows: 


 

  calculation='vc-relax'

  disk_io='low'

  prefix='***' 

  restart_mode='from_scratch'

  verbosity='high'

  tprnfor=.true.

  tstress=.true. 

  pseudo_dir = '~/qe-6.8/pseudo'

  forc_conv_thr=1.0d-5 

  outdir='./tmp'  

/



  ibrav= 0, 

  nat= 40, 

  ntyp= 2,   

  occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-2,

  ecutwfc = 160, 

  ecutrho = 800,

/



  conv_thr = 1.0d-8

  mixing_beta = 0.7d0

  diagonalization = 'cg'

/



ion_dynamics='bfgs'

/



press_conv_thr=0.1

/

ATOMIC_SPECIES

 ***

CELL_PARAMETERS (angstrom)

  ***

ATOMIC_POSITIONS (crystal)

 ***

K_POINTS {automatic}

***







Dr Haoran

Xinjiang University, Urumqi

18/4/2024










 
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users