[Pw_forum] relaxation process stopped without reaching the convergence "Tengfei Cao"

[曹腾飞]

Dear QE users
   I'm  doing the  relaxation calculation about graphene with  hydrogen atoms  absorbed on it .But for some configurations  the calculation stopped by itself  without achieving the convergence . I want to know what can be the reasons . What can I try to  achieve the convergence .Any help will be greatly appreciated .Here is my input file:
&CONTROL
     title = 'graphene layer' ,
     calculation = 'relax' ,
     restart_mode = 'restart' ,
     outdir = './tmp' ,
     pseudo_dir = '/lustre/ISSP2/tfcao/pseudo' ,
     prefix = 'graphene' ,
     nstep = 400 ,
 /
 &SYSTEM
     ibrav = 8 ,
     a = 12.31 , b = 12.79312342 , c = 12.000 ,
     nat = 66 ,
     ntyp = 2 ,
     occupations = 'smearing' ,
     tot_charge = 0.0,
     nosym = .true. ,  
     degauss = 0.02 ,
     smearing = 'mp' ,
     nspin = 2 ,
     starting_magnetization(1) = 0.9 ,
     ecutwfc = 30.0 ,
     ecutrho = 300.0 ,
 /
 &ELECTRONS
     conv_thr = 1.0d-8 ,
     mixing_mode = 'local-TF' ,
     mixing_beta = 0.7 ,
     diagonalization = 'david' ,
 /
 &IONS
 /	
ATOMIC_SPECIES
  C   12.0107  C.pbe-rrkjus.UPF
  H   1.0000   H.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal
 C   0.0000000       0.0000000      0.50000000 0 0 0   
 C  0.10000000      5.55555671E-02  0.50000000    
 C  0.10000000      0.16666667      0.50000000    
 C   0.0000000      0.22222224      0.50000000    
 C   0.0000000      0.33333334      0.50000000    
 C  0.10000000      0.38888890      0.50000000    
 C  0.10000000      0.50000000      0.50000000    
 C   0.0000000      0.55555558      0.50000000    
 C   0.0000000      0.66666669      0.50000000    
 C  0.10000000      0.72222227      0.50000000    
 C  0.10000000      0.83333337      0.50000000    
 C   0.0000000      0.88888896      0.50000000    
 C  0.20000000       0.0000000      0.50000000    
 C  0.30000001      5.55555671E-02  0.50000000    
 C  0.30000001      0.16666667      0.50000000    
 C  0.20000000      0.22222224      0.50000000    
 C  0.20000000      0.33333334      0.50000000    
 C  0.30000001      0.38888890      0.50000000    
 C  0.30000001      0.50000000      0.50000000    
 C  0.20000000      0.55555558      0.50000000    
 C  0.20000000      0.66666669      0.50000000    
 C  0.30000001      0.72222227      0.50000000    
 C  0.30000001      0.83333337      0.50000000    
 C  0.20000000      0.88888896      0.50000000    
 C  0.40000001       0.0000000      0.50000000    
 C  0.50000000      5.55555671E-02  0.50000000    
 C  0.50000000      0.16666667      0.50000000    
 C  0.40000001      0.22222224      0.50000000    
 C  0.40000001      0.33333334      0.50000000    
 C  0.50000000      0.38888890      0.50000000    
 C  0.50000000      0.50000000      0.50000000    
 C  0.40000001      0.55555558      0.50000000    
 C  0.40000001      0.66666669      0.50000000    
 C  0.50000000      0.72222227      0.50000000    
 C  0.50000000      0.83333337      0.50000000    
 C  0.40000001      0.88888896      0.50000000    
 C  0.60000002       0.0000000      0.50000000    
 C  0.70000005      5.55555671E-02  0.50000000    
 C  0.70000005      0.16666667      0.50000000    
 C  0.60000002      0.22222224      0.50000000    
 C  0.60000002      0.33333334      0.50000000    
 C  0.70000005      0.38888890      0.50000000    
 C  0.70000005      0.50000000      0.50000000    
 C  0.60000002      0.55555558      0.50000000    
 C  0.60000002      0.66666669      0.50000000    
 C  0.70000005      0.72222227      0.50000000    
 C  0.70000005      0.83333337      0.50000000    
 C  0.60000002      0.88888896      0.50000000    
 C  0.80000001       0.0000000      0.50000000    
 C  0.90000004      5.55555671E-02  0.50000000    
 C  0.90000004      0.16666667      0.50000000    
 C  0.80000001      0.22222224      0.50000000    
 C  0.80000001      0.33333334      0.50000000    
 C  0.90000004      0.38888890      0.50000000    
 C  0.90000004      0.50000000      0.50000000    
 C  0.80000001      0.55555558      0.50000000    
 C  0.80000001      0.66666669      0.50000000    
 C  0.90000004      0.72222227      0.50000000    
 C  0.90000004      0.83333337      0.50000000    
 C  0.80000001      0.88888896      0.50000000    
 H  0.40000000      0.66666667      0.60000000
 H  0.50000000      0.50000000      0.60000000
 H  0.60000000      0.66666667      0.600000000
 H  0.00000000      0.00000000      0.600000000
 H  0.90000000      5.55555671E-02  0.600000000
 H  0.00000000      0.88888889      0.6000000000
K_POINTS automatic
5 5 1 0 0 0

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