[QE-users] unconverged issue in spin-polarized SCAN calculations

[丁以民]

Dear all,
I am doing a scf calculation for a FM system using SCAN functional. But, the energy in output file is positive, and the run shown no converged tendency. 


The input and out files are shown below:. 
input:
&system
   ibrav =4
   a=2.9063917063813576
   c=25 
   nat = 7 
   ntyp = 3
   ecutwfc = 100.0
   nbnd=48
   nspin=2
   ! starting_magnetization(1)= 0,
   ! starting_magnetization(2)=0,
   ! starting_magnetization(3)=1,
     tot_magnetization =1
   ! occupations='smearing',
   ! smearing='gauss',
   ! degauss=1.0d-2,
    input_dft='scan'
/
&electrons
   electron_maxstep = 100
   conv_thr = 1.0d-8
   mixing_mode = 'plain'
   mixing_beta = 0.7
   mixing_ndim = 8
   diagonalization = 'david'
   diago_david_ndim = 4
   diago_full_acc = .true.
/
ATOMIC_SPECIES
   Al  26.98  Al.upf
   Si  28.09   Si.upf
   N   14.01   N.upf
ATOMIC_POSITIONS (crystal)
Al 0.6666666666666643  0.3333333333333357  0.5000000000000000   
Si  0.0000000000000000  0.0000000000000000  0.3860058177698406 
Si  0.3333333429999996  0.6666666870000029  0.6139941822301592  
N  0.0000000000000000  0.0000000000000000  0.4563348732468989  
N  0.3333333429999996  0.6666666870000029  0.5436651267531011  
N  0.3333333429999996  0.6666666870000029  0.3651769401128088  
N 0.0000000000000000 -0.0000000000000000  0.6348230598871913  
K_POINTS automatic
 11 11 1 0 0 0

.........................................................................................................
output:
     ...............
     iteration # 99     ecut=   100.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     c_bands:  3 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     ethr =  1.00E-02,  avg # of iterations = 24.8


     negative rho (up,down):  5.052E+00 2.651E+00


     total cpu time spent up to now is     1964.0 secs


     total energy              =    3309.58902363 Ry
     estimated scf accuracy    <  304153.85545920 Ry


     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =    28.84 Bohr mag/cell


     iteration #100     ecut=   100.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations = 12.3


     negative rho (up,down):  3.516E+00 2.027E+00


     total cpu time spent up to now is     1974.9 secs


     total energy              =    2760.95716210 Ry
     estimated scf accuracy    <  488812.03105752 Ry


     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =    30.68 Bohr mag/cell


     End of self-consistent calculation


     convergence NOT achieved after 100 iterations: stopping
     Writing meta-gga kinetic term

...............................................................................................................
Can you give me some help?
Thanks in advance.
Dr. Yi-min Ding
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