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 <[email protected]> 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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