[Pw_forum] convergence NOT achieved, stopping(additional information)

[Mahmoud Payami]

Dear Paolo,
Thank you very much for your reply. But I am not doing a metal slab 
claculation ( for example Al001).
As I understood, degauss is used for metals' Brillouin Z integrations and it 
is available in the input file for the slab example. But in the CO input 
file,
there is no entry for degauss and the default is taken to be 0.d0.
My input file is as follows:
-----------------
 &CONTROL
                 calculation = 'relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/nis/mahmoud/tmp/' ,
                  pseudo_dir = '/home/nis/SHARED_FOLDER/pw2.1/pseudo/' ,
                      prefix = 'O3' ,
 /
 &SYSTEM
                       ibrav = 0,
                         nat = 3,
                        ntyp = 1,
                     ecutwfc = 24.0 ,
                     ecutrho = 144.0 ,
 /
 &ELECTRONS
            electron_maxstep = 1000,
                    conv_thr = 1.0d-6 ,
                 mixing_beta = 0.7 ,
 /
 &IONS
                     upscale = 10 ,
 /
CELL_PARAMETERS cubic
    20.000000000    0.000000000    0.000000000
     0.000000000   20.000000000    0.000000000
     0.000000000    0.000000000   20.000000000
ATOMIC_SPECIES
    O   16.00000  O.LDA.US.RRKJ3.UPF
ATOMIC_POSITIONS bohr
    O      1.356000000    0.000000000    0.000000000    1  1  1
    O     -1.356000000    0.000000000    0.000000000    1  1  1
    O      0.000000000    1.356000000    0.000000000    1  1  1
K_POINTS gamma
-----------------------------

Should I change/add any parameters to achieve the convergency?

Best regards,
                   Mahmoud Payami



> On Sunday 21 November 2004 11:47, Mahmoud Payami wrote:
>
>> I prepared the input for O3 case but I encounter with the message [...]
>> convergence NOT achieved, stopping
>
> use a small gaussian broadening
>
> -- 
> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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