[Pw_forum] convergence problems using GIPAW

[Gregor Mali]

Davide,

>      is your system metallic?
> 
the material I am studying is Li2MnO3. It is an insulator, at low
temperature there might exist a weak antiferromagnetic interaction
between Mn ions.

In this material I predominantley wanted to calculate the hyperfine
interaction between Mn ion and Li nucleus. Therefore I performed
spin-polarized calculation. The input file is given below. Nevertheless,
I was also interested in the magnitude of Li chemical shifts.

 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = './scratch/' ,
                  pseudo_dir = './pseudo/' ,
                      prefix = 'Li2MnO3' ,
                     tstress = .true. ,
                     tprnfor = .true. ,
                   verbosity = 'high' ,
 /
 &SYSTEM
                       ibrav = 14,
                           A = 4.929200 ,
                           B = 8.531500 ,
                           C = 5.025100 ,
                       cosAB = 0 ,
                       cosAC = -0.3311 ,
                       cosBC = 0 ,
                         nat = 24,
                        ntyp = 3,
                     ecutwfc = 80.0 ,
                     ecutrho = 320.0 ,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'gaussian' ,
                       nspin = 2 ,
   starting_magnetization(2) = 0.7,
  /
 &ELECTRONS
                    conv_thr = 1.0d-10 ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.7 ,
             diagonalization = 'david' ,
 /
ATOMIC_SPECIES
   Li    6.94100  Li_pbe-20090916.UPF
   Mn   54.93800  Mn.pbe-rrkj-semi-gipaw.UPF 
    O   15.99900  O.pbe-tm-gipaw.UPF 
ATOMIC_POSITIONS crystal
Li       0.000000000   0.500000000   0.000000000
.
.
.
K_POINTS automatic 
  4 3 4  1 1 1 



Gregor