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 <[email protected]> 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 <[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 >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
