[Pw_forum] why phonon calc stops at the first mode

[Yong Jiang]

Dear Dr. Paolo Giannozzi,

I find a parallel run helps! The parallel run can proceed within the first 
phonon mode calc while the serial run always stop at the very beginning. 

But this time it seems I lose the convergency during the self-consistent calc 
of the first mode. Could you make some comment on my input? 

Thanks very much for your kind help.

Best regards,
Yong

---------------------scf.in-----------------------------  
 &control
    calculation='scf',
    restart_mode='from_scratch',
    tprnfor = .true.,
    prefix='Ni',
    pseudo_dir = '/home/hzhwc8/PWscf/espresso-2.1.4/pseudo/',
    outdir='/home/hzhwc8/PWscf/espresso-2.1.4/examples/example03/tmp/'
 /
 &system    
    ibrav=1, celldm(1) =13.31444, nat=  32, ntyp= 1,
    nspin=2,
    starting_magnetization(1)=0.5,
    degauss=0.003,
    smearing='mp',
    occupations='smearing',
    ecutwfc =27.0,
    ecutrho =350.0
 /
 &electrons
    diagonalization='cg',
    mixing_beta = 0.3,
 /
ATOMIC_SPECIES
 Ni  58.6934  Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
Ni      0.000   0.000   0.000
Ni      0.000   1.762   1.762
Ni      1.762   0.000   1.762
Ni      1.762   1.762   0.000
Ni      0.000   0.000   3.523
Ni      0.000   1.762   5.285
Ni      1.762   0.000   5.285
Ni      1.762   1.762   3.523
Ni      0.000   3.523   0.000
Ni      0.000   5.285   1.762
Ni      1.762   3.523   1.762
Ni      1.762   5.285   0.000
Ni      0.000   3.523   3.523
Ni      0.000   5.285   5.285
Ni      1.762   3.523   5.285
Ni      1.762   5.285   3.523
Ni      3.523   0.000   0.000
Ni      3.523   1.762   1.762
Ni      5.285   0.000   1.762
Ni      5.285   1.762   0.000
Ni      3.523   0.000   3.523
Ni      3.523   1.762   5.285
Ni      5.285   0.000   5.285
Ni      5.285   1.762   3.523
Ni      3.523   3.523   0.000
Ni      3.523   5.285   1.762
Ni      5.285   3.523   1.762
Ni      5.285   5.285   0.000
Ni      3.523   3.523   3.523
Ni      3.523   5.285   5.285
Ni      5.285   3.523   5.285
Ni      5.285   5.285   3.523
K_POINTS {automatic}
2 2 2 1 1 1

-------------------phG.in-------------------------
  
phonons of Ni at Gamma
 &inputph
  tr2_ph=1.0d-14,
  prefix='Ni',
  amass(1)=58.6934,
  outdir='/home/hzhwc8/PWscf/espresso-2.1.4/examples/example03/tmp/',
  fildyn='Ni.dynG',
 /
0.0 0.0 0.0

-------------------phG.out-------------------------

     Representation    62      1 modes - To be done
     Representation    63      2 modes - To be done
     Representation    64      1 modes - To be done
     PHONON       :     6h46m CPU time
     Alpha used in Ewald sum =   2.8000

     Representation #  1 mode #   1
     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
      iter #   1 total cpu time : 25160.0 secs   av.it.:   5.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.410E-04
 
     Pert. #  1: Fermi energy shift (Ryd) =   -0.0035    0.0000
      iter #   2 total cpu time : 26199.2 secs   av.it.:  11.5
      thresh= 0.640E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.498E-01
 
     Pert. #  1: Fermi energy shift (Ryd) =    0.0002    0.0000
      iter #   3 total cpu time : 27074.1 secs   av.it.:   8.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.282E-0
     
       ...

     Pert. #  1: Fermi energy shift (Ryd) =   -0.3054    0.0000
      iter #  48 total cpu time : 68304.7 secs   av.it.:  13.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.132E+03
 
     Pert. #  1: Fermi energy shift (Ryd) =    0.2026    0.0000
      iter #  49 total cpu time : 69515.5 secs   av.it.:  15.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.191E+03
 
     Pert. #  1: Fermi energy shift (Ryd) =    0.0478    0.0000
      iter #  50 total cpu time : 70733.4 secs   av.it.:  15.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.412E+02
 
     Pert. #  1: Fermi energy shift (Ryd) =   -0.0590    0.0000
      iter #  51 total cpu time : 71859.1 secs   av.it.:  13.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.217E+02

--------------------------------------------------------------------------



Quoting Yong Jiang <yjiang at asu.edu>:

> Dear Dr. Paolo Giannozzi,
> 
> Thank you very much for your reply.
> 
> If it is the case, could the code be updated in later versions to be
> able to 
> prompt such error message whenever it encounts, so that users could take
> action 
> accordingly? 
> 
> By the way, is there any unreasonable setting in my input files can be
> 
> downscaled/modified to avoid such problem? Would a parallel run be
> helpful?
> 
> Thanks very much!
> 
> Yong
> 
> Quoting Paolo Giannozzi <giannozz at nest.sns.it>:
> 
> > On Tuesday 12 July 2005 15:39, Yong Jiang wrote:
> > 
> > > the phonon calc stops at the first mode without any error/reason.
> > 
> > in such a large calculation, there can be 1001 reasons for the
> > code to stop, with lack of memory or of disk space high in the
> > list
> > 
> > Paolo
> > 
> > -- 
> > Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> > Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
> > Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> > _______________________________________________
>