The calculation repeatedly terminates.
Posted: Wed Sep 06, 2023 1:38 pm
Dear all,
I'm currently utilizing EPW version 5.7 and QE version 7.2 to investigate superconductivity in a material. Initially, everything worked smoothly when I employed a k-point mesh of 12x12x1 in my 'nscf.in' file. However, upon increasing the mesh to 18x18x1 or 24x24x1, I encountered a persistent issue where 'epw.x' unexpectedly terminated before wannerization stage without any error message. I attempted to address this problem by switching to EPW version 5.4.1. This time, the termination occurred after completing the calculation of kgmap, without any error.
Notably, my material consists of only three atoms and I've verified that the disentanglement convergence criteria is satisfied, and the spread is also reasonable.
I'm keen to understand the potential root causes of this behavior. Could this possibly be attributed to a memory issue?
Many thanks in advance for any advice.
Regards
Prerna
IIT Ropar
I'm currently utilizing EPW version 5.7 and QE version 7.2 to investigate superconductivity in a material. Initially, everything worked smoothly when I employed a k-point mesh of 12x12x1 in my 'nscf.in' file. However, upon increasing the mesh to 18x18x1 or 24x24x1, I encountered a persistent issue where 'epw.x' unexpectedly terminated before wannerization stage without any error message. I attempted to address this problem by switching to EPW version 5.4.1. This time, the termination occurred after completing the calculation of kgmap, without any error.
Notably, my material consists of only three atoms and I've verified that the disentanglement convergence criteria is satisfied, and the spread is also reasonable.
I'm keen to understand the potential root causes of this behavior. Could this possibly be attributed to a memory issue?
Code: Select all
-------------------------------------------------------------------
WANNIER : 153.14s CPU 155.73s WALL ( 1 calls)
-------------------------------------------------------------------
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.43s CPU 0.80s WALL ( 1 calls)
Symmetries of Bravais lattice: 24
Symmetries of crystal: 12
===================================================================
irreducible q point # 1
===================================================================
Symmetries of small group of q: 12
in addition sym. q -> -q+G:
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Imposing acoustic sum rule on the dynamical matrix
q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )Many thanks in advance for any advice.
Regards
Prerna
IIT Ropar