[Pw_forum] convergence NOT achieved, stopping

[j.antonio.montoya at gmail.com]

There is no general solution to guarantee fast convergence for the electrons, but there are many options that can be used in "ELECTRONS" and that you should explore if you are willing to do some research. Please read the documentation regarding the input for pw.

Javier Montoya
Geophysical Lab.
Carnegie Institution of Washington
Washington DC



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-----Original Message-----
From: wangqj1 <wangqj1 at 126.com>

Date: Sat, 7 Jun 2008 22:34:55 
To:pw_forum <pw_forum at pwscf.org>
Subject: [Pw_forum] convergence NOT achieved, stopping


  
 Dear PWSCF users 
 When I made the 'scf'of 'O',the convergence is very slow,and at last turn up 'convergence NOT achieved, stopping',my inputfile as following: 
  
 &CONTROL
                       title = 'O' ,
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/root/work/ZnO_0_0_1/O' ,
                      wfcdir = '/root/work/ZnO_0_0_1/O' ,
                  pseudo_dir = '/root/tool/espresso-3.2.3/pseudo/' ,
                      prefix = 'O' ,
               etot_conv_thr = 0.0001 ,
               forc_conv_thr = 0.0001 ,
 /
 &SYSTEM
                       ibrav = 14,
                           A = 6.49854 ,
                           B = 6.49854 ,
                           C = 26.427677 ,
                       cosAB = 0 ,
                       cosAC = 0 ,
                       cosBC = 0.5 ,
                         nat = 16,
                        ntyp = 1,
                     ecutwfc = 30 ,
                     ecutrho = 120 ,
                       nosym = .true. ,
                 occupations = 'fixed' ,
                     degauss = 0.02 ,
 /
 &ELECTRONS
                 mixing_mode = 'plain' ,
             diagonalization = 'david' ,
              diago_full_acc = .false. ,
 /
ATOMIC_SPECIES
    O   16.00000  O.pbe-van_bm.UPF 
ATOMIC_POSITIONS angstrom 
    O      1.624773263    0.573114301    0.485838289    
    O      3.249224094    3.822615460    0.485946263    
    O      4.873764156    0.573115030    0.485836746    
    O      3.249294779    1.804680145    2.723816512    
    O      1.624804430    0.573863860   13.703775132    
    O      3.249230400    3.823233855   13.703791642    
    O      4.873742964    0.573863275   13.703791170    
    O      3.249304260    1.805307421   15.942064019    
    O      6.498493290    3.822459082    0.485574395    
    O      4.873652639    5.054116368    2.724105761    
    O      6.498566063    1.804935512    2.723993591    
    O      8.123380444    5.054113329    2.724106775    
    O      6.498495372    3.823229705   13.703092130    
    O      4.873728849    5.054758560   15.941611312    
    O      6.498573263    1.805673494   15.941687153    
    O      8.123315037    5.054760018   15.941598059    
K_POINTS automatic 
  1 1 1   0 0 0 
What should I do ? 
Thanks for your advice! 
 


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