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

[丁以民 via users]

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
&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; 304153.85545920 
Ry


&nbsp; &nbsp; &nbsp;total magnetization&nbsp; &nbsp; &nbsp; &nbsp;=&nbsp; 
&nbsp; &nbsp;1.00 Bohr mag/cell
&nbsp; &nbsp; &nbsp;absolute magnetization&nbsp; &nbsp; =&nbsp; &nbsp; 28.84 
Bohr mag/cell


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


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


&nbsp; &nbsp; &nbsp;total cpu time spent up to now is&nbsp; &nbsp; &nbsp;1974.9 
secs


&nbsp; &nbsp; &nbsp;total energy&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; =&nbsp; &nbsp; 2760.95716210 Ry
&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; 488812.03105752 
Ry


&nbsp; &nbsp; &nbsp;total magnetization&nbsp; &nbsp; &nbsp; &nbsp;=&nbsp; 
&nbsp; &nbsp;1.00 Bohr mag/cell
&nbsp; &nbsp; &nbsp;absolute magnetization&nbsp; &nbsp; =&nbsp; &nbsp; 30.68 
Bohr mag/cell


&nbsp; &nbsp; &nbsp;End of self-consistent calculation


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

...............................................................................................................
Can you give me some help?
Thanks in advance.
Dr. Yi-min Ding
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users