[Pw_forum] Phonon calculations failed to converge

[Som Narayan]

Hi Jibiao,
If tuning of alpha fails
Run it again with recover tag , it will continue after 100 iteration . This
helps many time, go up to 300 iteration. Hope this will help you

Som Narayan
Research Scholar
Department of Physics,
The M S University of Baroda,
Vadodara 390001.

On Thu, Oct 26, 2017 at 4:17 PM, Rita Maji <rita.maji at niser.ac.in> wrote:

> Hi Jibiao,
> Tuning of "alpha_mix(niter)" may help you in convergence, so you can try
> that.
>
>
> Thanks,
> Rita
> NISER, Bhubaneswar
> INDIA
>
> On Thu, Oct 26, 2017 at 4:05 PM, jibiaoli <jibiaoli at foxmail.com> wrote:
>
>> 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
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171026/11820aae/attachment.html>