[QE-users] Eigenvectors exchange needed 13 19: message in phonon output.
Pooja Vyas
poojavyas595 at gmail.com
Sat Dec 18 12:21:14 CET 2021
Dear users,
I'm running a phonon calculation for the following script. The output file
has a message which states "Eigenvectors exchange needed". Can I know what
this means? Unfortunately, no such query was posted/answered earlier on the
forum so any related help is appreciated.
Input:
&control
calculation = 'scf',
prefix = '176.83368'
tprnfor=.true.
tstress=.true.
outdir = '/home/'
pseudo_dir = '/home/'
/
&system
ibrav = 0,
nat = 20,
ntyp = 3,
ecutwfc = 80,
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-12
/
ATOMIC_SPECIES
Ca 40.078 Ca.pz-spn-kjpaw_psl.1.0.0.UPF
Si 28.0855 Si.pz-n-kjpaw_psl.0.1.UPF
O 15.999 O.pz-n-kjpaw_psl.0.1.UPF
K_POINTS (automatic)
4 4 4 1 1 1
CELL_PARAMETERS (angstrom)
4.977117627 0.000000000 0.000000000
-0.000000000 4.977117627 0.000000000
0.000000000 0.000000000 7.138536283
ATOMIC_POSITIONS (crystal)
Ca 0.0000000000 0.5000000000 0.2500000184
Ca 0.0000000000 0.5000000000 0.7499999816
Ca 0.5000000000 0.0000000000 0.2500000184
Ca 0.5000000000 0.0000000000 0.7499999816
Si 0.0000000000 0.0000000000 -0.0000000000
Si 0.0000000000 0.0000000000 0.5000000000
Si 0.5000000000 0.5000000000 0.5000000000
Si 0.5000000000 0.5000000000 -0.0000000000
O 0.2219920219 0.2780079799 0.0000000000
O 0.7780079481 0.7219920501 -0.0000000000
O 0.7219920501 0.2219920219 0.0000000000
O 0.2780079799 0.7780079481 0.0000000000
O 0.7780079429 0.2780079736 0.5000000000
O 0.2219920271 0.7219920564 0.5000000000
O 0.2780079736 0.2219920271 0.5000000000
O 0.7219920564 0.7780079429 0.5000000000
O 0.0000000000 0.0000000000 0.2500000059
O 0.0000000000 0.0000000000 0.7499999941
O 0.5000000000 0.5000000000 0.7499999931
O 0.5000000000 0.5000000000 0.2500000069
---
&inputph
tr2_ph=1.0d-12,
prefix='176.83368',
fildyn='176.83368.dyn',
ldisp=.TRUE.
nq1=2, nq2=2, nq3=2,
/
&input
fildyn='176.83368.dyn',
zasr='simple',
flfrc='176.83368.fc'
/
Section of output where message appears:
Dynamical matrices for ( 2, 2, 2) uniform grid of q-points
( 6 q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 0.000000000 0.000000000 -0.348609115
3 0.000000000 -0.500000000 0.000000000
4 0.000000000 -0.500000000 -0.348609115
5 -0.500000000 -0.500000000 0.000000000
6 -0.500000000 -0.500000000 -0.348609115
Eigenvectors exchange needed 13 19
Eigenvectors exchange needed 15 21
Eigenvectors exchange needed 17 23
Eigenvectors exchange needed 19 20
Eigenvectors exchange needed 21 22
Eigenvectors exchange needed 23 24
Eigenvectors exchange needed 37 49
Eigenvectors exchange needed 39 51
Eigenvectors exchange needed 41 53
Eigenvectors exchange needed 43 55
Eigenvectors exchange needed 45 57
Eigenvectors exchange needed 47 59
Eigenvectors exchange needed 49 50
Eigenvectors exchange needed 51 52
Eigenvectors exchange needed 53 54
Eigenvectors exchange needed 55 56
Eigenvectors exchange needed 57 58
Eigenvectors exchange needed 59 60
Eigenvectors exchange needed 13 22
Eigenvectors exchange needed 15 24
Eigenvectors exchange needed 17 26
Eigenvectors exchange needed 19 28
Eigenvectors exchange needed 21 30
Eigenvectors exchange needed 23 30
Eigenvectors exchange needed 25 30
Eigenvectors exchange needed 27 30
Eigenvectors exchange needed 29 30
Eigenvectors exchange needed 43 52
Eigenvectors exchange needed 45 54
Eigenvectors exchange needed 47 56
Eigenvectors exchange needed 49 58
Eigenvectors exchange needed 51 60
Eigenvectors exchange needed 53 60
Eigenvectors exchange needed 55 60
Eigenvectors exchange needed 57 60
Eigenvectors exchange needed 59 60
Eigenvectors exchange needed 15 20
Eigenvectors exchange needed 17 22
Eigenvectors exchange needed 19 24
Eigenvectors exchange needed 21 24
Eigenvectors exchange needed 23 24
Eigenvectors exchange needed 39 50
Eigenvectors exchange needed 41 52
Eigenvectors exchange needed 43 54
Eigenvectors exchange needed 45 56
Eigenvectors exchange needed 47 58
Eigenvectors exchange needed 49 60
Eigenvectors exchange needed 51 60
Eigenvectors exchange needed 53 60
Eigenvectors exchange needed 55 60
Eigenvectors exchange needed 57 60
Eigenvectors exchange needed 59 60
Eigenvectors exchange needed 15 23
Eigenvectors exchange needed 17 25
Eigenvectors exchange needed 19 27
Eigenvectors exchange needed 21 29
Eigenvectors exchange needed 23 24
Eigenvectors exchange needed 25 26
Eigenvectors exchange needed 27 28
Eigenvectors exchange needed 29 30
Eigenvectors exchange needed 45 53
Eigenvectors exchange needed 47 55
Eigenvectors exchange needed 49 57
Eigenvectors exchange needed 51 59
Eigenvectors exchange needed 53 54
Eigenvectors exchange needed 55 56
Eigenvectors exchange needed 57 58
Eigenvectors exchange needed 59 60
Calculation of q = 0.0000000 0.0000000 0.0000000
&control
bravais-lattice index = 0
lattice parameter (alat) = 9.4054 a.u.
unit-cell volume = 1193.3328 (a.u.)^3
number of atoms/cell = 20
number of atomic types = 3
kinetic-energy cut-off = 80.0000 Ry
charge density cut-off = 320.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
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