Hi All,

I am trying to wannierize a wave function for Black Phosporene generated using quantum espresso as stated in :

https://christoph-wolf.at/2018/10/10/band-structure-calculations-in-qe-using-hybrid-functionals/

This is my wannier input file

num_wann = 4

num_bands = 65

dis_num_iter = 400

num_iter = 100

guiding_centres =.true.

dis_win_min =0

dis_win_max =21

!dis_froz_min =0

dis_froz_max =8

begin atoms_frac

P 0.000000 1.999871 1.256290

P 0.499999 1.999871 0.811825

P 0.000000 1.364018 0.122453

P 0.499999 1.364018 0.566918

end atoms_frac

begin projections

P:sp3

end projections

begin unit_cell_cart

bohr

03.29549 00.00000 00.00000

00.00000 10.93010 00.00000

00.00000 00.00000 04.54364

end_unit_cell_cart

bands_plot = .true.

begin kpoint_path

G 0.000000 0.00000 0.00000 X 0.500000 0.00000 0.00000

X 0.500000 0.00000 0.00000 Y 0.000000 0.50000 0.00000

Y 0.000000 0.50000 0.00000 Z 0.000000 0.00000 0.50000

Z 0.000000 0.00000 0.50000 G 0.000000 0.00000 0.00000

end kpoint_path

mp_grid : 8 8 1

search_shells = 65

begin kpoints

0.000000000000000 0.000000000000000 0.000000000000000 0.0156250000

0.000000000000000 0.125000000000000 0.000000000000000 0.0156250000

0.000000000000000 0.249999999999999 0.000000000000000 0.0156250000

0.000000000000000 0.374999999999999 0.000000000000000 0.0156250000

0.000000000000000 -0.499999999999999 0.000000000000000 0.0156250000

-0.000000000000000 -0.374999999999999 -0.000000000000000 0.0156250000

-0.000000000000000 -0.249999999999999 -0.000000000000000 0.0156250000

-0.000000000000000 -0.125000000000000 -0.000000000000000 0.0156250000

0.125000000000000 0.000000000000000 0.000000000000000 0.0156250000

0.125000000000000 0.125000000000000 0.000000000000000 0.0156250000

0.125000000000000 0.249999999999999 0.000000000000000 0.0156250000

0.125000000000000 0.374999999999999 0.000000000000000 0.0156250000

0.125000000000000 -0.499999999999999 0.000000000000000 0.0156250000

0.125000000000000 -0.374999999999999 0.000000000000000 0.0156250000

0.125000000000000 -0.249999999999999 0.000000000000000 0.0156250000

0.125000000000000 -0.125000000000000 0.000000000000000 0.0156250000

0.249999999999999 0.000000000000000 0.000000000000000 0.0156250000

0.249999999999999 0.125000000000000 0.000000000000000 0.0156250000

0.249999999999999 0.249999999999999 0.000000000000000 0.0156250000

0.249999999999999 0.374999999999999 0.000000000000000 0.0156250000

0.249999999999999 -0.499999999999999 0.000000000000000 0.0156250000

0.249999999999999 -0.374999999999999 0.000000000000000 0.0156250000

0.249999999999999 -0.249999999999999 0.000000000000000 0.0156250000

0.249999999999999 -0.125000000000000 0.000000000000000 0.0156250000

0.374999999999999 0.000000000000000 0.000000000000000 0.0156250000

0.374999999999999 0.125000000000000 0.000000000000000 0.0156250000

0.374999999999999 0.249999999999999 0.000000000000000 0.0156250000

0.374999999999999 0.374999999999999 0.000000000000000 0.0156250000

0.374999999999999 -0.499999999999999 0.000000000000000 0.0156250000

0.374999999999999 -0.374999999999999 0.000000000000000 0.0156250000

0.374999999999999 -0.249999999999999 0.000000000000000 0.0156250000

0.374999999999999 -0.125000000000000 0.000000000000000 0.0156250000

-0.499999999999998 0.000000000000000 0.000000000000000 0.0156250000

-0.499999999999998 0.125000000000000 0.000000000000000 0.0156250000

-0.499999999999998 0.249999999999999 0.000000000000000 0.0156250000

-0.499999999999998 0.374999999999999 0.000000000000000 0.0156250000

-0.499999999999998 -0.499999999999999 0.000000000000000 0.0156250000

0.499999999999998 -0.374999999999999 0.000000000000000 0.0156250000

0.499999999999998 -0.249999999999999 0.000000000000000 0.0156250000

0.499999999999998 -0.125000000000000 0.000000000000000 0.0156250000

-0.374999999999999 -0.000000000000000 -0.000000000000000 0.0156250000

-0.374999999999999 0.125000000000000 0.000000000000000 0.0156250000

-0.374999999999999 0.249999999999999 0.000000000000000 0.0156250000

-0.374999999999999 0.374999999999999 0.000000000000000 0.0156250000

-0.374999999999999 0.499999999999999 0.000000000000000 0.0156250000

-0.374999999999999 -0.374999999999999 -0.000000000000000 0.0156250000

-0.374999999999999 -0.249999999999999 -0.000000000000000 0.0156250000

-0.374999999999999 -0.125000000000000 -0.000000000000000 0.0156250000

-0.249999999999999 -0.000000000000000 -0.000000000000000 0.0156250000

-0.249999999999999 0.125000000000000 0.000000000000000 0.0156250000

-0.249999999999999 0.249999999999999 0.000000000000000 0.0156250000

-0.249999999999999 0.374999999999999 0.000000000000000 0.0156250000

-0.249999999999999 0.499999999999999 0.000000000000000 0.0156250000

-0.249999999999999 -0.374999999999999 -0.000000000000000 0.0156250000

-0.249999999999999 -0.249999999999999 -0.000000000000000 0.0156250000

-0.249999999999999 -0.125000000000000 -0.000000000000000 0.0156250000

-0.125000000000000 -0.000000000000000 -0.000000000000000 0.0156250000

-0.125000000000000 0.125000000000000 0.000000000000000 0.0156250000

-0.125000000000000 0.249999999999999 0.000000000000000 0.0156250000

-0.125000000000000 0.374999999999999 0.000000000000000 0.0156250000

-0.125000000000000 0.499999999999999 0.000000000000000 0.0156250000

-0.125000000000000 -0.374999999999999 -0.000000000000000 0.0156250000

-0.125000000000000 -0.249999999999999 -0.000000000000000 0.0156250000

-0.125000000000000 -0.125000000000000 -0.000000000000000 0.0156250000

end kpoints

But I am getting following error when executing wannier90.x -pp pwscf:

Running in serial (with serial executable)

------

SYSTEM

------

Lattice Vectors (Ang)

a_1 1.743898 0.000000 0.000000

a_2 0.000000 5.783960 0.000000

a_3 0.000000 0.000000 2.404391

Unit Cell Volume: 24.25222 (Ang^3)

Reciprocal-Space Vectors (Ang^-1)

b_1 3.602954 0.000000 0.000000

b_2 0.000000 1.086312 0.000000

b_3 0.000000 0.000000 2.613213

*----------------------------------------------------------------------------*

| Site Fractional Coordinate Cartesian Coordinate (Ang) |

+----------------------------------------------------------------------------+

| P 1 0.00000 1.99987 1.25629 | 0.00000 11.56717 3.02061 |

| P 2 0.50000 1.99987 0.81183 | 0.87195 11.56717 1.95194 |

| P 3 0.00000 1.36402 0.12245 | 0.00000 7.88943 0.29442 |

| P 4 0.50000 1.36402 0.56692 | 0.87195 7.88943 1.36309 |

*----------------------------------------------------------------------------*

------------

K-POINT GRID

------------

Grid size = 8 x 8 x 1 Total points = 64

*---------------------------------- MAIN ------------------------------------*

| Number of Wannier Functions : 4 |

| Number of Objective Wannier Functions : 4 |

| Number of input Bloch states : 65 |

| Output verbosity (1=low, 5=high) : 1 |

| Timing Level (1=low, 5=high) : 1 |

| Optimisation (0=memory, 3=speed) : 3 |

| Length Unit : Ang |

| Post-processing setup (write *.nnkp) : T |

| Using Gamma-only branch of algorithms : F |

*----------------------------------------------------------------------------*

*------------------------------- WANNIERISE ---------------------------------*

| Total number of iterations : 100 |

| Number of CG steps before reset : 5 |

| Trial step length for line search : 2.000 |

| Convergence tolerence : 0.100E-09 |

| Convergence window : -1 |

| Iterations between writing output : 1 |

| Iterations between backing up to disk : 100 |

| Write r^2_nm to file : F |

| Write xyz WF centres to file : F |

| Write on-site energies to file : F |

| Use guiding centre to control phases : T |

| Use phases for initial projections : F |

| Iterations before starting guiding centres: 0 |

| Iterations between using guiding centres : 1 |

*----------------------------------------------------------------------------*

*------------------------------- DISENTANGLE --------------------------------*

| Using band disentanglement : T |

| Total number of iterations : 400 |

| Mixing ratio : 0.500 |

| Convergence tolerence : 1.000E-10 |

| Convergence window : 3 |

*----------------------------------------------------------------------------*

*-------------------------------- PLOTTING ----------------------------------*

| Plotting interpolated bandstructure : T |

| Number of K-path sections : 4 |

| Divisions along first K-path section : 100 |

| Output format : gnuplot |

| Output mode : s-k |

*----------------------------------------------------------------------------*

| K-space path sections: |

| From: G 0.000 0.000 0.000 To: X 0.500 0.000 0.000 |

| From: X 0.500 0.000 0.000 To: Y 0.000 0.500 0.000 |

| From: Y 0.000 0.500 0.000 To: Z 0.000 0.000 0.500 |

| From: Z 0.000 0.000 0.500 To: G 0.000 0.000 0.000 |

*----------------------------------------------------------------------------*

Time to read parameters 0.011 (sec)

*---------------------------------- K-MESH ----------------------------------*

+----------------------------------------------------------------------------+

| Distance to Nearest-Neighbour Shells |

| ------------------------------------ |

| Shell Distance (Ang^-1) Multiplicity |

| ----- ----------------- ------------ |

| 1 0.135789 2 |

| 2 0.271578 2 |

| 3 0.407367 2 |

| 4 0.450369 2 |

| 5 0.470395 4 |

| 6 0.525915 4 |

| 7 0.543156 2 |

| 8 0.607273 4 |

| 9 0.678945 2 |

| 10 0.705586 4 |

| 11 0.814734 2 |

| 12 0.814739 4 |

| 13 0.900739 2 |

| 14 0.910916 4 |

| 15 0.930926 4 |

| 16 0.940789 4 |

| 17 0.950523 2 |

| 18 0.988574 4 |

| 19 1.051821 4 |

| 20 1.051831 4 |

| 21 1.086312 2 |

| 22 1.127961 4 |

| 23 1.175970 4 |

| 24 1.214546 4 |

| 25 1.222101 2 |

| 26 1.302445 4 |

| 27 1.309513 4 |

| 28 1.351108 2 |

| 29 1.357890 2 |

| 30 1.357914 4 |

| 31 1.378132 4 |

| 32 1.411171 4 |

| 33 1.411184 4 |

| 34 1.430629 4 |

| 35 1.456197 4 |

| 36 1.493679 2 |

| 37 1.512104 4 |

| 38 1.518177 4 |

| 39 1.560099 4 |

| 40 1.577746 4 |

| 41 1.629468 2 |

| 42 1.629477 4 |

| 43 1.651964 4 |

| 44 1.690562 4 |

| 45 1.733657 4 |

| 46 1.744250 4 |

| 47 1.765257 2 |

| 48 1.801477 2 |

| 49 1.806587 4 |

| 50 1.821803 4 |

| 51 1.821819 4 |

| 52 1.821833 4 |

| 53 1.846962 4 |

| 54 1.861853 4 |

| 55 1.881579 4 |

| 56 1.901046 2 |

| 57 1.915557 4 |

| 58 1.925172 4 |

| 59 1.953665 4 |

| 60 1.977147 4 |

| 61 1.981783 4 |

| 62 2.014093 4 |

| 63 2.036835 2 |

| 64 2.036864 4 |

| 65 2.086032 4 |

+----------------------------------------------------------------------------+

| The b-vectors are chosen automatically |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

| SVD found small singular value, Rejecting this shell and trying the next |

Unable to satisfy B1 with any of the first 65 shells

Your cell might be very long, or you may have an irregular MP grid

Try increasing the parameter search_shells in the win file (default=12)

Exiting.......

kmesh_get_automatic

Can anyone help in this regard.

With Thanks,

Shreevathsa N S