[Pw_forum] SCF output information when testing espresso4.0cvs3

[Paolo Giannozzi]

Zheng Bing wrote:

> The input is as following:
> ----------------------------------------
>   &control
>      calculation='scf', pseudo_dir = '$pseudi', outdir='$workdir',
>      prefix='bmo_4.2', disk_io='high', verbosity='high',/
>   &system
>      ibrav=0,celldm(1)=7.3894,nat=5,ntyp=3,nbnd=30,ecutwfc=35.0,
>      ecutrho=350.0,occupations='smearing',smearing='gaussian',
>      degauss=0.01, starting_magnetization(2)=1.0,
>      constrained_magnetization='atomic',
>      lambda=1.0, nspin=2,
>   &electrons

there must be a missing line here

>      conv_thr =  1.0d-2

too small for meaningful results

> ----------------------------------------------------
> The output which only the atomic magnetization from the last 
> scf step are shown. Notice the No.4 is zero.

this is what I get. Please be more specific on how you got
your results.

==============================================================================
      atom number    1 relative position :    0.0000   0.0000   0.0000
      charge :     9.095727
      magnetization :          0.016660
      magnetization/charge:    0.001832
      constrained moment :     0.000000
==============================================================================
      atom number    2 relative position :    0.5000   0.5000   0.5000
      charge :    11.952491
      magnetization :          0.055621
      magnetization/charge:    0.004654
      constrained moment :     1.000000
==============================================================================
      atom number    3 relative position :    0.0000   0.5000   0.5000
      charge :     5.364920
      magnetization :          0.000000
      magnetization/charge:    0.000000
      constrained moment :     0.000000
==============================================================================
      atom number    4 relative position :    0.5000   0.0000   0.5000
      charge :     5.364920
      magnetization :          0.000000
      magnetization/charge:    0.000000
      constrained moment :     0.000000
==============================================================================
      atom number    5 relative position :    0.5000   0.5000   0.0000
      charge :     5.364920
      magnetization :          0.000000
      magnetization/charge:    0.000000
      constrained moment :     0.000000 
==============================================================================
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy