[QE-users] (no subject)

[Paolo Giannozzi]

Try to run the code interactively, or on a single processor: this should
tell you something more on why the code crashes. Also try a smaller number
of k-points. Note that by default all Kohn-Sham orbitals are stored in
memory.

Paolo

On Mon, Feb 25, 2019 at 1:31 AM Bharat Thapa <bhathapa at gmail.com> wrote:

> Dear developers,
>
> I am running a scf calculation to test the cutoff convergence with respect
> to the total energy. My plan is then to test k points and lattice constant
> convergence test and then doing vc-relax. The system is Hf7O8N4. However,
> surprising, it stops after printing:
>
>         k(  763) = (   0.4375000  -0.4375000  -0.3125000), wk =
> 0.0026042
>         k(  764) = (  -0.4375000   0.0000000  -0.4375000), wk =   0.0026042
>         k(  765) = (   0.4375000  -0.0000000  -0.4375000), wk =   0.0026042
>         k(  766) = (   0.0000000  -0.4375000   0.4375000), wk =   0.0026042
>         k(  767) = (   0.0000000   0.4375000   0.4375000), wk =   0.0026042
>         k(  768) = (   0.4375000  -0.4375000  -0.4375000), wk =   0.0026042
>
>      Dense  grid:  1146249 G-vectors     FFT dimensions: ( 144, 144, 135)
>
>      Smooth grid:   220527 G-vectors     FFT dimensions: (  81,  81,  75)
>
>      Largest allocated arrays     est. size (Mb)     dimensions
>         Kohn-Sham Wavefunctions         1.19 Mb     (     457,  170)
>         NL pseudopotentials             1.55 Mb     (     457,  222)
>         Each V/rho on FFT grid          0.95 Mb     (   62208)
>         Each G-vector array             0.14 Mb     (   17913)
>         G-vector shells                 0.06 Mb     (    8140)
>      Largest temporary arrays     est. size (Mb)     dimensions
>         Auxiliary wavefunctions         4.74 Mb     (     457,  680)
>         Each subspace H/S matrix        0.28 Mb     (     136,  136)
>         Each <psi_i|beta_j> matrix      0.58 Mb     (     222,  170)
>         Arrays for rho mixing           9.49 Mb     (   62208,   10)
>
>      Initial potential from superposition of free atoms
>
>      starting charge  151.98640, renormalised to  152.00000
>      Starting wfc are  118 randomized atomic wfcs +   52 random wfc
>
> 1763,6        Bot
>
> I am not sure what happened and why it stopped without any error message.
> What should I do? I am running this parallel on 64 cores. I have never
> found such strange situation before and was able to solve it via googling
> but this time I am helpless.
>
> Please help me!
> *Bharat Thapa*
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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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