mirror of https://gitlab.com/QEF/q-e.git
120 lines
4.4 KiB
Plaintext
120 lines
4.4 KiB
Plaintext
|
|
Program Q2R v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:28:43
|
|
|
|
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);
|
|
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 2 processors
|
|
R & G space division: proc/nbgrp/npool/nimage = 2
|
|
|
|
reading grid info from file alas.dyn0
|
|
reading force constants from file alas.dyn1
|
|
macroscopic fields = T
|
|
13.74422 -0.00000 0.00000
|
|
0.00000 13.74422 0.00000
|
|
0.00000 -0.00000 13.74422
|
|
na= 1
|
|
1.88265 -0.00000 -0.00000
|
|
-0.00000 1.88265 0.00000
|
|
-0.00000 0.00000 1.88265
|
|
na= 2
|
|
-3.23374 -0.00000 -0.00000
|
|
-0.00000 -3.23374 -0.00000
|
|
-0.00000 -0.00000 -3.23374
|
|
nqs= 1
|
|
q= 0.00000000 0.00000000 0.00000000
|
|
reading force constants from file alas.dyn2
|
|
nqs= 8
|
|
q= -0.25000000 0.25000000 -0.25000000
|
|
q= 0.25000000 -0.25000000 0.25000000
|
|
q= 0.25000000 0.25000000 0.25000000
|
|
q= -0.25000000 -0.25000000 -0.25000000
|
|
q= 0.25000000 -0.25000000 -0.25000000
|
|
q= -0.25000000 0.25000000 0.25000000
|
|
q= -0.25000000 -0.25000000 0.25000000
|
|
q= 0.25000000 0.25000000 -0.25000000
|
|
reading force constants from file alas.dyn3
|
|
nqs= 4
|
|
q= 0.50000000 -0.50000000 0.50000000
|
|
q= -0.50000000 -0.50000000 -0.50000000
|
|
q= -0.50000000 0.50000000 0.50000000
|
|
q= 0.50000000 0.50000000 -0.50000000
|
|
reading force constants from file alas.dyn4
|
|
nqs= 6
|
|
q= 0.00000000 0.50000000 0.00000000
|
|
q= -0.50000000 0.00000000 0.00000000
|
|
q= 0.00000000 0.00000000 -0.50000000
|
|
q= 0.50000000 0.00000000 0.00000000
|
|
q= 0.00000000 -0.50000000 0.00000000
|
|
q= 0.00000000 0.00000000 0.50000000
|
|
reading force constants from file alas.dyn5
|
|
nqs= 24
|
|
q= 0.75000000 -0.25000000 0.75000000
|
|
q= -0.75000000 0.25000000 -0.75000000
|
|
q= -0.75000000 -0.25000000 -0.75000000
|
|
q= 0.75000000 0.25000000 0.75000000
|
|
q= 0.25000000 -0.75000000 0.75000000
|
|
q= -0.25000000 0.75000000 -0.75000000
|
|
q= 0.75000000 -0.75000000 0.25000000
|
|
q= -0.75000000 0.75000000 -0.25000000
|
|
q= -0.25000000 -0.75000000 -0.75000000
|
|
q= 0.25000000 0.75000000 0.75000000
|
|
q= -0.75000000 0.25000000 0.75000000
|
|
q= 0.75000000 -0.25000000 -0.75000000
|
|
q= 0.75000000 0.75000000 -0.25000000
|
|
q= -0.75000000 -0.75000000 0.25000000
|
|
q= -0.75000000 -0.75000000 -0.25000000
|
|
q= 0.75000000 0.75000000 0.25000000
|
|
q= -0.75000000 0.75000000 0.25000000
|
|
q= 0.75000000 -0.75000000 -0.25000000
|
|
q= 0.75000000 0.25000000 -0.75000000
|
|
q= -0.75000000 -0.25000000 0.75000000
|
|
q= -0.25000000 0.75000000 0.75000000
|
|
q= 0.25000000 -0.75000000 -0.75000000
|
|
q= 0.25000000 0.75000000 -0.75000000
|
|
q= -0.25000000 -0.75000000 0.75000000
|
|
reading force constants from file alas.dyn6
|
|
nqs= 12
|
|
q= 0.50000000 0.00000000 0.50000000
|
|
q= -0.50000000 0.00000000 -0.50000000
|
|
q= 0.00000000 -0.50000000 0.50000000
|
|
q= 0.50000000 -0.50000000 0.00000000
|
|
q= 0.00000000 -0.50000000 -0.50000000
|
|
q= -0.50000000 0.00000000 0.50000000
|
|
q= 0.50000000 0.50000000 0.00000000
|
|
q= -0.50000000 -0.50000000 0.00000000
|
|
q= -0.50000000 0.50000000 0.00000000
|
|
q= 0.50000000 0.00000000 -0.50000000
|
|
q= 0.00000000 0.50000000 0.50000000
|
|
q= 0.00000000 0.50000000 -0.50000000
|
|
reading force constants from file alas.dyn7
|
|
nqs= 3
|
|
q= 0.00000000 -1.00000000 0.00000000
|
|
q= 0.00000000 0.00000000 -1.00000000
|
|
q= -1.00000000 0.00000000 0.00000000
|
|
reading force constants from file alas.dyn8
|
|
nqs= 6
|
|
q= -0.50000000 -1.00000000 0.00000000
|
|
q= 0.50000000 1.00000000 0.00000000
|
|
q= 0.00000000 -1.00000000 -0.50000000
|
|
q= 0.00000000 1.00000000 0.50000000
|
|
q= 0.00000000 -0.50000000 -1.00000000
|
|
q= 0.00000000 0.50000000 1.00000000
|
|
|
|
q-space grid ok, #points = 64
|
|
|
|
fft-check success (sum of imaginary terms < 10^-12)
|
|
|
|
Q2R : 0.01s CPU 0.01s WALL
|
|
|
|
|
|
This run was terminated on: 14:28:43 7Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|