[Pw_forum] crmno4 structure is not converging

[Raj kamal]

dear QE experts below my input file is attached which is not
converging....please suggest me how to converge this file.thanks in advance


 &CONTROL
                 calculation = 'vc-relax' ,
                       outdir = '/home/
                  pseudo_dir = '/home/
                      prefix = 'crmno112',
               etot_conv_thr = 1.0D-5,
               forc_conv_thr = 1.0D-4,
                      tprnfor=.TRUE.
 /
 &SYSTEM
                  ibrav  = 0,
                    nat  = 112,
                   ntyp  = 3,
                ecutwfc  =30.0 ,
  ecutrho =120,
              occupations='smearing',
                 smearing='gauss',
                  degauss=0.02,
nspin = 2,
  starting_magnetization(1)= 0.5,
starting_magnetization(2)= 0.5,
 /
 &ELECTRONS
electron_maxstep = 500
                 mixing_mode  = 'plain' ,
                 mixing_beta  = 0.4,
             diagonalization  = 'cg' ,
                     conv_thr = 1.0e-6,

/
&IONS
 ion_dynamics = 'bfgs' ,
  /
&CELL
cell_dynamics = 'bfgs',
cell_dofree = 'all'
/
ATOMIC_SPECIES
    Cr   51.9961     Cr.pbe-mt_fhi.UPF
    Mn   54.938049   Mn.pbe-mt_fhi.UPF
    O    15.9997  O.pbe-mt_fhi.UPF
CELL_PARAMETERS angstrom
 16.87400   0.00000   0.00000
 -0.00000   8.43700   0.00000
 -0.00000  -0.00000   8.43700
ATOMIC_POSITIONS angstrom
Mn   0.00000   0.00000   0.00000
Mn  -0.00000   4.21850   4.21850
Mn   4.21850  -0.00000   4.21850
Mn   4.21850   4.21850   0.00000
Mn   6.32775   2.10925   6.32775
Mn   2.10925   2.10925   2.10925
Mn   2.10925   6.32775   6.32775
Mn   6.32775   6.32775   2.10925
Cr   5.27312   5.27312   5.27313
Cr   5.27313   1.05462   1.05463
Cr   1.05462   5.27313   1.05463
Cr   1.05462   1.05462   5.27313

-- 
*Best regards,*
*Rajkamal.A.*
*Research Scholar,(SRM UNIV).*
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