[Pw_forum] SCF doesn't converge in charged supercell

[feng.zimin at ireq.ca]

Hi Franco,
A few questions. Is it an antiferro system? Why do you think you need spin polarization for relaxation? Why do you shift the K points?  Is it electronic structure or the atomic positions that are not converged? Are there any signs of convergence from the output?
fzm

________________________________

De : pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] De la part de Franco Bonafé
Envoyé : 4 juin 2013 13:45
À : PWSCF Forum
Objet : [Pw_forum] SCF doesn't converge in charged supercell


Hi to all,
I am trying to perform a relaxation in a charged cell and it reaches the maximun number of steps and doesn't achieve convergence.
What am I doing wrong?
Thanks in advance.
Franco.

Input script:

 &CONTROL
                 calculation = 'relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/tmp' ,
                  pseudo_dir = '/home/pseudo/' ,
                      prefix = 'anath2oLi ,
               etot_conv_thr = 1.0D-3 ,
               forc_conv_thr = 1.0D-2 ,
 /
 &SYSTEM
                       ibrav = 0,
                   celldm(1) = 19.3262367 ,
                         nat = 73 ,
                        ntyp = 4 ,
                     ecutwfc = 30. ,
                     ecutrho = 300. ,
                  tot_charge = 1.000000,
                 occupations = 'smearing' ,
                     degauss = 0.03 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
           tot_magnetization = 0,
 /
 &ELECTRONS
                    conv_thr = 1.0d-6 ,
                 mixing_mode = 'local-TF' ,
                 mixing_beta = 0.7 ,
             diagonalization = 'david' ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
 /
CELL_PARAMETERS alat 
     1.010387266    0.000000000    0.000000000 
     0.000000000    0.709834502    0.000000000 
     0.000000000    0.000000000    2.151168486 
ATOMIC_SPECIES
    O   15.99940  O.pbe-van_ak.UPF 
   Ti   47.86700  Ti.pbe-sp-van_ak.UPF 
    H    1.00794  H.pbe-van_ak.UPF 
   Li    6.94100  Li.pbe-s-van_ak.UPF 
ATOMIC_POSITIONS angstrom 
...
K_POINTS automatic 
  1 1 1   1 1 1 


-- 

Franco P. Bonafé
Chemistry Student
Undergrad Research Assistant
Department of Math & Physics
National University of Córdoba
Argentina


+57 9 0351 15 5472791
fbonafe at fcq.unc.edu.ar
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