[Pw_forum] Calculation stops with no error message

[Paolo Giannozzi]

Is it reproducible on other machines? P.

On Wed, May 25, 2016 at 6:52 AM, Dae Kwang Jun <jdaekwang at gmail.com> wrote:

> Dear all,
>
> I am trying to run calculations of a ZnO SiO2 superlattices. I first tried
> running a scf calculation with 4 processors. However, the calculation
> didn't manage to converge even after 100 iterations. I later changed
> degauss, ecutwfc, and k points to see whether this would help.
> The highest degauss that I tried is 0.04, the highest ecutwfc is 80.0, and
> k points is 8 8 4 0 0 0.
> But doing so caused another problem. The iterations didn't start. The
> output file stops writing after this:
>
> starting charge ..., renormalized to ...
> Starting wfc are .... randomized atomic wfcs
>
> I thought that the program was taking long to start the iterations. But
> the calculation gets killed after 3 or 10 hours. There is no error
> statement in the .out file. Nor a CRASH file is created.
>
> I thought that maybe I needed to correct the geometry. I tried using
> vc-relax. But the same thing happens with the vc-relax calculation.
>
> I can compute successfully bulk ZnO and SiO2 using mpirun. So I do not
> think that there is a problem with the compiler or libraries.
>
>  An example of the input file that I tried is this
>
>
>
> &CONTROL
> calculation = 'vc-relax'
> ...
> wf_collect = .FALSE.
> tstress = .FALSE.
> tprnfor = .TRUE.
> ...
> /
> &SYSTEM
> ibrav = 4
> a = 4.91
> b = 4.91
> c = 42.4
> nat = 69
> ntyp = 3
> ecutwfc = 80.0
> occupations = 'smearing'
> rhombohedral = .FALSE.
> degauss = 0.04
> /
> &ELECTRONS
> diagonalization = 'cg'
> mixing_beta = 0.8
> /
> &IONS
> ion_dynamics = 'bfgs'
> /
> &CELL
> cell_dynamics = 'bfgs'
> ATOMIC_SPECIES
> Zn     65.38    Zn.pw-mt_fhi.UPF
> O      15.99    O.pw-mt_fhi.UPF
> Si      28.08    Si.pw-mt_fhi.UPF
> ATOMIC_POSITIONS {angstrom}
> ....
> K_POINTS {automatic}
> 8 8 4 0 0 0
>
> In this superlattice I kept the SiO2 (ICSD ID 6205) the same. I only
> changed the ZnO (ICSD ID 10137) lattice constants a and b to match the a
> and b lattice constants of SiO2. I stacked them on the 001 direction.
> I tried different directions and different superlattices with similar
> conditions, but the calculations keep stopping with no error message. What
> can I do to? What am I doing wrong?
>
> Sincerely,
>
> Dae Kwang Jun
>
>
>
>
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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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