<div dir="ltr"><div>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. <br></div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Feb 25, 2019 at 1:31 AM Bharat Thapa <<a href="mailto:bhathapa@gmail.com">bhathapa@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><p>Dear developers,</p>
<p>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: <br>
</p>
<p> <font color="#ff6666">k( 763) = ( 0.4375000
-0.4375000 -0.3125000), wk = 0.0026042<br>
k( 764) = ( -0.4375000 0.0000000 -0.4375000), wk
= 0.0026042<br>
k( 765) = ( 0.4375000 -0.0000000 -0.4375000), wk
= 0.0026042<br>
k( 766) = ( 0.0000000 -0.4375000 0.4375000), wk
= 0.0026042<br>
k( 767) = ( 0.0000000 0.4375000 0.4375000), wk
= 0.0026042<br>
k( 768) = ( 0.4375000 -0.4375000 -0.4375000), wk
= 0.0026042<br>
<br>
Dense grid: 1146249 G-vectors FFT dimensions: ( 144,
144, 135)<br>
<br>
Smooth grid: 220527 G-vectors FFT dimensions: ( 81,
81, 75)<br>
<br>
Largest allocated arrays est. size (Mb) dimensions<br>
Kohn-Sham Wavefunctions 1.19 Mb ( 457,
170)<br>
NL pseudopotentials 1.55 Mb ( 457,
222)<br>
Each V/rho on FFT grid 0.95 Mb ( 62208)<br>
Each G-vector array 0.14 Mb ( 17913)<br>
G-vector shells 0.06 Mb ( 8140)<br>
Largest temporary arrays est. size (Mb) dimensions<br>
Auxiliary wavefunctions 4.74 Mb ( 457,
680)<br>
Each subspace H/S matrix 0.28 Mb ( 136,
136)<br>
Each <psi_i|beta_j> matrix 0.58 Mb (
222, 170)<br>
Arrays for rho mixing 9.49 Mb ( 62208,
10)<br>
<br>
Initial potential from superposition of free atoms<br>
<br>
starting charge 151.98640, renormalised to 152.00000<br>
Starting wfc are 118 randomized atomic wfcs + 52 random
wfc<br>
1763,6 Bot</font></p>
<p>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. <br>
</p>
<p>Please help me!</p><div><div dir="ltr" class="gmail-m_-2163363162298780805gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><b><font size="2">Bharat Thapa</font></b></div></div></div></div></div></div></div></div>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>