[Pw_forum] Phonon calculations failed to converge

[jibiaoli]

Dear all,


I try to calculate phonons at gamma for a fully relaxed structure(CO/Fe(100)), but the calculation failed to converge in 100 interations. Any suggestions to get better results? Thank you very much!


     Calculation of q =    0.0000000   0.0000000   0.0000000

...
     There are  58 irreducible representations

...
     Representation #  1 mode #   1


     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =     1.5373E-02    -3.9705E-23


      iter #   1 total cpu time :  2186.1 secs   av.it.:  10.8
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.220E-05
 ...



     Pert. #  1: Fermi energy shift (Ry) =    -4.1145E+08    -1.3878E-17


      iter #  99 total cpu time :114535.6 secs   av.it.:  76.5
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.192E+16
     kpoint   3 ibnd 211 solve_linter: root not converged  1.297E-02
     kpoint   6 ibnd 210 solve_linter: root not converged  2.155E-02
     kpoint  12 ibnd 166 solve_linter: root not converged  3.906E-02
     kpoint  13 ibnd 167 solve_linter: root not converged  4.197E-02
     kpoint  15 ibnd 167 solve_linter: root not converged  1.025E-02
     kpoint  16 ibnd 167 solve_linter: root not converged  3.094E-02
     kpoint  17 ibnd 169 solve_linter: root not converged  1.276E-02
 
     Pert. #  1: Fermi energy shift (Ry) =     1.7443E+09    -5.5511E-17


      iter # 100 total cpu time :116795.0 secs   av.it.:  75.2
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.063E+17


     End of self-consistent calculation


     No convergence has been achieved 



Sincerely


Jibiao Li


Yangtze Normal University, China


My input files
phonons at Gamma
 &inputph
  tr2_ph=1.0d-12,
  prefix='T.1ml',
  amass(1)=15.999,
  amass(2)=12.001,
  amass(3)=55.850,
  outdir='./',
  fildyn='T.1ml.dynG',
 /
0.0 0.0 0.0





 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = './' ,
                  pseudo_dir = '/home/bmllzr/codes/pseudo/' ,
                      prefix = 'T.1ml' ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
                       ibrav = 6,
                   celldm(1) = 10.847032278,
                   celldm(3) = 3.5,
                         nat = 28,
                        ntyp = 3,
                     ecutwfc = 35,
                     ecutrho = 280 ,
                 occupations = 'smearing' ,
                     degauss = 0.02D0 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
   starting_magnetization(1) = -0.1,
   starting_magnetization(2) = -0.1,
   starting_magnetization(3) = 2.9,
                    vdw_corr = 'DFT-D',
 /
 &ELECTRONS
                 mixing_beta = 0.2D0 ,
             diagonalization = 'david' ,
 /
&IONS
/
ATOMIC_SPECIES
    O   15.99900  O.pbe-van_ak.UPF 
    C   12.001    C.pbe-van_ak.UPF 
   Fe   55.85000  Fe.pbe-sp-van_ak.UPF 
ATOMIC_POSITIONS angstrom 
C        2.870000022   0.000000000  10.963681264
O        2.870000002   0.000000000   9.820542707
C        0.000000000   2.870000002  10.963681264
O        0.000000000   2.870000002   9.820542707
O        2.870000022   2.869999989   8.484765130
C        2.870000002   2.869999976   7.310891865
O        0.000000000   0.000000000   8.485269386
C        0.000000000   0.000000000   7.311308054
Fe      -0.000000001   0.000000000   5.545607710
Fe       2.870000008   0.000000007   5.773720938
Fe       0.000000006   2.870000008   5.773720988
Fe       2.870000000   2.870000009   5.545277888
Fe       1.435015580   1.435015326   4.303533738
Fe       4.304984355   1.435015405   4.303533575
Fe       1.435015640   4.304984586   4.303533577
Fe       4.304984433   4.304984688   4.303533741
Fe       0.000000000   0.000000000   2.848495086
Fe       2.870000000   0.000000000   2.879568308
Fe       0.000000000   2.870000000   2.879568308
Fe       2.870000000   2.870000000   2.848497766
Fe       4.304935556   4.304935556   1.421163132
Fe       1.435064444   1.435064444   1.421163132
Fe       4.304935556   1.435064444   1.421163132
Fe       1.435064444   4.304935556   1.421163132
Fe       0.000000000   0.000000000   0.066873495
Fe       2.870000000   0.000000000   0.071056483
Fe       0.000000000   2.870000000   0.071056483
Fe       2.870000000   2.870000000   0.066732928
K_POINTS automatic 
  6 6 1   0 0 0
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171026/3f3448a1/attachment.html>