[QE-users] (no subject)

[Bharat Thapa]

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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