Dear all I done a calculation of relax for phonon calculation. after 5 scf, encounter with this error:
?from cdiaghg : error #????? 1212 ???? info =/= 0 I completely search? the user guid of pwscf and chang the digonalization davidson to 'cg' , but after 100 iteration the program not converge. iteration #100???? ecut=??? 50.00 Ry???? beta=0.40 ???? CG style diagonalization ???? c_bands:? 4 eigenvalues not converged ???? c_bands:? 5 eigenvalues not converged ???? c_bands:? 5 eigenvalues not converged ???? c_bands:? 4 eigenvalues not converged ???? c_bands:? 3 eigenvalues not converged ???? c_bands:? 5 eigenvalues not converged ???? c_bands:? 4 eigenvalues not converged ???? c_bands:? 4 eigenvalues not converged ???? ethr =? 1.34E-15,? avg # of iterations =? 3.6 ???? total cpu time spent up to now is?? 172186.6 secs ???? total energy????????????? =??? -911.57265263 Ry ???? Harris-Foulkes estimate?? =??? -911.57265263 Ry ???? estimated scf accuracy??? <????????? 6.8E-11 Ry ???? End of self-consistent calculation ????convergence NOT achieved after 100 iterations: stopping please guid me. input file: &CONTROL ?????????????????????? title = cnt-3layer , ???????????????? calculation = 'relax' , ??????????????? restart_mode = 'from_scratch' , ????????????????????? outdir = '/home/tmp/' , ????????????????? pseudo_dir = '/home/espresso-4.3.2/pseudo/' , ????????????????????? prefix = c-nano , ??????????????????????? nstep = 1000 ????????????????????? forc_conv_thr = 1.0d-5 ??????????????????????? tstress = .true. , ??????????????????????? tprnfor = .true. , ?/ ?&SYSTEM ?????????????????????? ibrav = 4, ?????????????????? celldm(1) =43 , ????????????????? celldm(3) = 0.374429427, ???????????????????????? nat = 80, ??????????????????????? ntyp = 1, ???????????????????? ecutwfc = 50 , ???????????????? occupations = 'smearing' , ???????????????????? degauss = 0.05 , ??????????????????? smearing = 'methfessel-paxton' , ?/ ?&ELECTRONS ???? mixing_beta = 0.4 ???? conv_thr = 1.0d-11 ???? diagonalization ='cg'??? / ?&IONS / ATOMIC_SPECIES ??? C?? 12.01078? C.pbe-mt_gipaw.UPF????????? ATOMIC_POSITIONS angstrom C??????? 3.970836050? -0.000000000?? 0.709551154 C??????? 3.776382282?? 1.225639202?? 1.420659842 C??????? 3.211760392?? 2.330809691?? 0.709413280 C??????? 2.332574943?? 3.206689758?? 1.420591386 C??????? 1.225890313?? 3.768320546?? 0.709463734 C?????? -0.000000000?? 3.961603606?? 1.420594357 C?????? -1.225890313?? 3.768320546?? 0.709463734 C?????? -2.332574943?? 3.206689758?? 1.420591386 C?????? -3.211760392?? 2.330809691?? 0.709413280 C?????? -3.776382282?? 1.225639202?? 1.420659842 C?????? -3.970836050?? 0.000000000?? 0.709551154 C?????? -3.776382282? -1.225639202?? 1.420659842 C?????? -3.211760392? -2.330809691?? 0.709370036 C?????? -2.332574943? -3.206689758?? 1.420591386 C?????? -1.225890313? -3.768320546?? 0.709463734 C??????? 0.000000000? -3.961603606?? 1.420594357 C??????? 1.225890313? -3.768320546?? 0.709463734 C??????? 2.332574943? -3.206689758?? 1.420591386 C??????? 3.211760392? -2.330809691?? 0.709413280 C??????? 3.776382282? -1.225639202?? 1.420659842 C??????? 3.970400243?? 0.000000000?? 3.550792778 C??????? 3.776204243?? 1.225565038?? 2.839421882 C??????? 3.211511103?? 2.330561772?? 3.550644953 C??????? 2.332414990?? 3.206307574?? 2.839386749 C??????? 1.225800934?? 3.768072527?? 3.550616602 C??????? 0.000000000?? 3.961848932?? 2.839439960 C?????? -1.225800934?? 3.768072527?? 3.550616602 C?????? -2.332414990?? 3.206307574?? 2.839386749 C?????? -3.211511103?? 2.330561772?? 3.550644953 C?????? -3.776204243?? 1.225565038?? 2.839421882 C?????? -3.970400243?? 0.000000000?? 3.550792778 C?????? -3.776204243? -1.225565038?? 2.839421882 C?????? -3.211511103? -2.330561772?? 3.550644953 C?????? -2.332414990? -3.206307574?? 2.839386749 C?????? -1.225800934? -3.768072527?? 3.550616602 C?????? -0.000000000? -3.961848932?? 2.839439960 C??????? 1.225800934? -3.768072527?? 3.550616602 C??????? 2.332414990? -3.206307574?? 2.839386749 C??????? 3.211511103? -2.330561772?? 3.550644953 C??????? 3.776204243? -1.225565038?? 2.839421882 C??????? 3.776382282? -1.225639202? -1.420659842 C??????? 3.211760392? -2.330809691? -0.709448085 C??????? 2.332574943? -3.206689758? -1.420617295 C??????? 1.225890313? -3.768320546? -0.709463734 C??????? 0.000000000? -3.961603606? -1.420594357 C?????? -1.225890313? -3.768320546? -0.709463734 C?????? -2.332574943? -3.206689758? -1.420591386 C?????? -3.211760392? -2.330809691? -0.709413280 C?????? -3.776382282? -1.225639202? -1.420659842 C?????? -3.970836050? -0.000000000? -0.709551154 C?????? -3.776382282?? 1.225639202? -1.420659842 C?????? -3.211760392?? 2.330809691? -0.709413280 C?????? -2.332574943?? 3.206689758? -1.420591386 C?????? -1.225890313?? 3.768320546? -0.709463734 C?????? -0.000000000?? 3.961603606? -1.420594357 C??????? 1.225890313?? 3.768320546? -0.709463734 C??????? 2.332574943?? 3.206689758? -1.420591386 C??????? 3.211760392?? 2.330809691? -0.709413280 C??????? 3.776382282?? 1.225639202? -1.420659842 C??????? 3.970836050?? 0.000000000? -0.709551154 C??????? 3.776204243? -1.225565038? -2.839421882 C??????? 3.211511103? -2.330561772? -3.550644953 C??????? 2.332414990? -3.206307574? -2.839386749 C??????? 1.225800934? -3.768072527? -3.550616602 C?????? -0.000000000? -3.961848932? -2.839439960 C?????? -1.225800934? -3.768072527? -3.550616602 C?????? -2.332414990? -3.206307574? -2.839386749 C?????? -3.211511103? -2.330561772? -3.550644953 C?????? -3.776204243? -1.225565038? -2.839421882 C?????? -3.970400243?? 0.000000000? -3.550792778 C?????? -3.776204243?? 1.225565038? -2.839421882 C?????? -3.211511103?? 2.330561772? -3.550644953 C?????? -2.332414990?? 3.206307574? -2.839386749 C?????? -1.225800934?? 3.768072527? -3.550616602 C??????? 0.000000000?? 3.961848932? -2.839439960 C??????? 1.225800934?? 3.768072527? -3.550616602 C??????? 2.332414990?? 3.206307574? -2.839386749 C??????? 3.211511103?? 2.330561772? -3.550644953 C??????? 3.776204243?? 1.225565038? -2.839421882 C??????? 3.970400243? -0.000000000? -3.550792778 K_POINTS automatic ? 1 1 7?? 1 1 1 -------------- next part -------------- An HTML attachment was scrubbed... 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