[Pw_forum] crmno4 structure is not converging

[Giuseppe Mattioli]

Dear Rajkamal.A.
You will hardly perform a calculation such as yours with NC PPs (mt=Martins-Troullier norm-conserving pseudopotentials) and with a 30Ry cutoff on 
wavefunctions. Check *always* convergence wrt the basis set *before* starting production runs.
HTH
Giuseppe

On Thursday, May 12, 2016 07:51:56 AM Raj kamal wrote:
> 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

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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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