[QE-users] Reg. open_grid.x
Akhil g.nair
akhilg.nair at yahoo.in
Tue Feb 6 05:35:49 CET 2024
Dear QE community,
How do we check whether the open_grid.x was terminated successfully without any error? following is the output I am receiving:
"
Program OPEN_GRID v.6.7MaX starts on 6Feb2024 at 10:41:32
This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 240 processors
MPI processes distributed on 10 nodes R & G space division: proc/nbgrp/npool/nimage = 240
Reading nscf_save data
Reading xml data from directory:
./pwscf.save/ Message from routine read_pp_mesh: mesh size missing, using the one in header Message from routine read_pp_mesh: mesh size missing, using the one in header
IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want
Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 33 8 1839 1839 242 Max 34 34 9 1844 1844 253 Sum 7989 7989 2085 441871 441871 59471
Reading collected, re-writing distributed wavefunctions
Found symmetry operation: I + ( 0.0000 -0.5000 0.0000) This is a supercell, fractional translations are disabled EXX: q-point mesh: 3 3 3 EXX: setup a grid of 27 q-points centered on each k-point (k+q)-points: 0.0000000 0.0000000 0.0000000 1 1 0.0000000 0.0000000 0.4038794 2 1 0.0000000 0.0000000 -0.4038794 2 -1 0.0000000 0.3333333 0.0000000 3 1 0.0000000 0.3333333 0.4038794 4 1 0.0000000 0.3333333 -0.4038794 4 -2 0.0000000 -0.3333333 0.0000000 3 -1 0.0000000 -0.3333333 0.4038794 4 2 0.0000000 -0.3333333 -0.4038794 4 -1 0.3333333 0.0000000 0.0000000 3 -3 0.3333333 0.0000000 0.4038794 4 4 0.3333333 0.0000000 -0.4038794 4 -3 0.3333333 0.3333333 0.0000000 5 1 0.3333333 0.3333333 0.4038794 6 1 0.3333333 0.3333333 -0.4038794 6 -2 0.3333333 -0.3333333 0.0000000 5 -3 0.3333333 -0.3333333 0.4038794 6 4 0.3333333 -0.3333333 -0.4038794 6 -3 -0.3333333 0.0000000 0.0000000 3 3 -0.3333333 0.0000000 0.4038794 4 3 -0.3333333 0.0000000 -0.4038794 4 -4 -0.3333333 0.3333333 0.0000000 5 3 -0.3333333 0.3333333 0.4038794 6 3 -0.3333333 0.3333333 -0.4038794 6 -4 -0.3333333 -0.3333333 0.0000000 5 -1 -0.3333333 -0.3333333 0.4038794 6 2 -0.3333333 -0.3333333 -0.4038794 6 -1
EXX grid: 441871 G-vectors FFT dimensions: ( 108, 108, 90)
"
RegardsAkhil NairResearch scholarHBNI, INDIA
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