[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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