[Pw_forum] Calculation stops with no error message

[Dae Kwang Jun]

Dear Professor Gianozzi,

I get the same error after switching machines. The calculation stops
writing at

starting charge ..., renormalized to ...
Starting wfc are .... randomized atomic wfcs

 and dies some hours after. No CRASH file is created and the output file
does not contain any error messages.I tried the calculation in two
different clusters. The compilers are different, however. One cluster uses
Intel and another uses PGI.

Sincerely,

Dae Kwang Jun

On Wed, May 25, 2016 at 4:26 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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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>> Pw_forum at pwscf.org
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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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>
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