[Pw_forum] process killed

[Giuseppe Mattioli]

A general suggestion: try to simplify the calculation to the bone and check if it works. Then add features until you feel you have reached 
convergence, or until the calculation crashes down...

Some specific suggestions: 

>     verbosity='high'
not necessary

> wf_collect = .True.,
not strictly necessary, and sometimes source of i/o or post processing error.

> disk_io=.true.

   +--------------------------------------------------------------------
   Variable:       disk_io

   Type:           CHARACTER
   Default:        'low'
   Description:    Specifies the amount of disk I/O activity
                   'high':   save all data to disk at each SCF step

                   'medium': save wavefunctions at each SCF step unless
                             there is a single k-point per process (in which
                             case the behavior is the same as 'low')

                   'low' :   store wfc in memory, save only at the end

                   'none':   do not save anything, not even at the end
                             ('scf', 'nscf', 'bands' calculations; some data
                              may be written anyway for other calculations)

                   Note that the amount of needed RAM increases as the amount
                   of I/O decreases! IMPORTANT: default has been changed to 'low'.
                   It is no longer needed to specify 'high' in order to be able
                   to restart from an interrupted calculation (see "restart_mode")
                   but you cannot restart from disk_io='none'
   +--------------------------------------------------------------------

>   ecutwfc =80,
I suppose that you have checked the convergence of your PPs wrt ecutwfc in smaller systems, but 80 Ry may be a bit low...

> nqx1=2,   nqx2=2,    nqx3=2,
> K_POINTS {automatic}
>    8 8 2 1 1 1

A very demanding sampling! Start with something lower, e.g.

nqx1=1,   nqx2=1,    nqx3=1,
K_POINTS {automatic}
4 4 1 1 1 1

or also

nqx1=1,   nqx2=1,    nqx3=1,
K_POINTS {automatic}
2 2 1 1 1 1

And check if it works. Then try to use the same setup for your separate oxide and iron calculations (you reported that such calculations were fine in a 
previous message), and check whether the results obtained by using the "high" setup are so better than those obtained by using the "low" setup. 
Finally, if you still need a better sampling, then start using a denser k-point grid rather then a denser q-point grid, e.g.,

nqx1=1,   nqx2=1,    nqx3=1,
K_POINTS {automatic}
8 8 2 1 1 1

Finally, don't forget to use this:

   +--------------------------------------------------------------------
   Variable:       adaptive_thr

   Type:           LOGICAL
   Default:        .FALSE
   Description:    If .TRUE. this turns on the use of an adaptive conv_thr for
                   the inner scf loops when using EXX.
   +--------------------------------------------------------------------

It gives a consistent speedup...

HTH
Giuseppe

On Wednesday 18 June 2014 12:06:52 toufik esssakhri wrote:
> thank you very much!
> 
> > I'm afraid I cannot help you more than this, at least without seeing your
> > input file.
> 
> this is part of my input file:
> ======================================================
>   &control
>     calculation='scf',
>     prefix='tst-pbe0-fm5fo',
>     pseudo_dir='/workdir/share/pseudo_sakhraoui',
>     outdir='/home/ipcms/sakhraoui/scratch',
>     restart_mode='restart',
>     verbosity='high',     wf_collect = .True.,
>     disk_io=.true., max_seconds=40000,
>  /
>  &system
>   ibrav=6,  A=4.18,  C=24.72,
>   nat =38,   ntyp=4,
>   ecutwfc =80,
>   occupations='smearing',    smearing='mv',    degauss=0.01,
>   nspin = 2,   starting_magnetization(1)=0.5,
> starting_magnetization(2)=0.5, starting_magnetization(3)=0.3,
>    input_dft='pbe0',   nqx1=2,   nqx2=2,    nqx3=2,
>    exxdiv_treatment='gygi-baldereschi',
> /
>  &electrons
>      mixing_mode = 'local-TF' ,
>      mixing_beta = 0.4,     diagonalization = 'david' ,
>      conv_thr = 1.0d-6,     electron_maxstep=10000,
> /
> ATOMIC_SPECIES
>     Fe1 55.85    Fe.pbe-mt_fhi.UPF
>     Fe2 55.85    Fe.pbe-mt_fhi.UPF
>     Rh 102.91    Rh.pbe-mt_fhi.UPF
>     Mg 24.305    Mg.pbe-mt_fhi.UPF
>     O  10.999    O.pbe-mt_fhi.UPF
> ATOMIC_POSITIONS {angstrom}
> ..................
> K_POINTS {automatic}
>    8 8 2 1 1 1
> 
> 
> ======================================================


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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
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