Error in routine calbec (3): size mismatch

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jsli21
Posts: 2
Joined: Sun Jun 26, 2022 1:52 am
Affiliation: Jilin University

Error in routine calbec (3): size mismatch

Post by jsli21 »

Dear developers,
I encountered the following error while using EPW v.5.4.1
%%%%%%%%%%%%%%%%%%%%%
Error in routine calbec (3):
size mismatch
%%%%%%%%%%%%%%%%%%%%%
There is the epw.in
--
&inputepw
prefix = 'pb',
amass(1) = 207.2
outdir = './'

elph = .true.
epbwrite = .true.
epbread = .false.

epwwrite = .true.
epwread = .false.

nbndsub = 4
bands_skipped = 'exclude_bands = 1-5'

wannierize = .true.
num_iter = 3000
dis_win_max = 21
dis_win_min = -3
dis_froz_min= -3
dis_froz_max= 13.5
proj(1) = 'Pb:sp3'

wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.00 0.00 0.00 X 0.00 0.50 0.50'
wdata(4) = 'X 0.00 0.50 0.50 W 0.25 0.50 0.75'
wdata(5) = 'W 0.25 0.50 0.75 L 0.50 0.50 0.50'
wdata(6) = 'L 0.50 0.50 0.50 K 0.375 0.375 0.75'
wdata(7) = 'K 0.375 0.375 0.75 G 0.00 0.00 0.00'
wdata(8) = 'G 0.00 0.00 0.00 L 0.50 0.50 0.50'
wdata(9) = 'end kpoint_path'
wdata(10) = 'bands_plot_format = gnuplot'

iverbosity = 0

elecselfen = .false.
phonselfen = .true.


fsthick = 6 ! eV
temps = 0.075 ! K
degaussw = 0.05 ! eV

a2f = .true.

dvscf_dir = '../phonons/save'

nkf1 = 20
nkf2 = 20
nkf3 = 20

nqf1 = 20
nqf2 = 20
nqf3 = 20

nk1 = 6
nk2 = 6
nk3 = 6

nq1 = 6
nq2 = 6
nq3 = 6

/
error notice
Attachments
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hlee
Posts: 378
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Error in routine calbec (3): size mismatch

Post by hlee »

Dear jsli21:

Could you provide nscf.in and full outputs of nscf.out and epw.out?

Sincerely,

H. Lee

jsli21
Posts: 2
Joined: Sun Jun 26, 2022 1:52 am
Affiliation: Jilin University

Re: Error in routine calbec (3): size mismatch

Post by jsli21 »

Dear H.Lee,
Thank you very much for your reply.
Here is my nscf.in
&control
calculation ='nscf',
prefix ='pb',
pseudo_dir = './',
outdir ='./',
tprnfor = .true.,
tstress = .true.,
/
&system
ibrav = 0,
celldm(1) = 1.88972599,
nat= 2 ,
ntyp = 1 ,
ecutwfc = 90,
occupations = 'smearing',
degauss = 0.01,
nbnd = 20,
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-9
/
ATOMIC_SPECIES
Pb 207.2 Pb.pbe-dn-kjpaw_psl.0.2.2.UPF
CELL_PARAMETERS (alat= 1.88972599)
3.2400000095 0.0000000000 0.0000000000
-1.6200000048 2.8059223165 0.0000000000
0.0000000000 0.0000000000 5.3379998207
ATOMIC_POSITIONS (crystal)
Pb 0.333333343 0.666666687 0.250000000
Pb 0.666666627 0.333333313 0.750000000
K_POINTS crystal
216
0.00000000 0.00000000 0.00000000 4.629630e-03
0.00000000 0.00000000 0.16666667 4.629630e-03
0.00000000 0.00000000 0.33333333 4.629630e-03
0.00000000 0.00000000 0.50000000 4.629630e-03
0.00000000 0.00000000 0.66666667 4.629630e-03
0.00000000 0.00000000 0.83333333 4.629630e-03
0.00000000 0.16666667 0.00000000 4.629630e-03
0.00000000 0.16666667 0.16666667 4.629630e-03
0.00000000 0.16666667 0.33333333 4.629630e-03
0.00000000 0.16666667 0.50000000 4.629630e-03
0.00000000 0.16666667 0.66666667 4.629630e-03
0.00000000 0.16666667 0.83333333 4.629630e-03
0.00000000 0.33333333 0.00000000 4.629630e-03
0.00000000 0.33333333 0.16666667 4.629630e-03
0.00000000 0.33333333 0.33333333 4.629630e-03
0.00000000 0.33333333 0.50000000 4.629630e-03
0.00000000 0.33333333 0.66666667 4.629630e-03
0.00000000 0.33333333 0.83333333 4.629630e-03
0.00000000 0.50000000 0.00000000 4.629630e-03
0.00000000 0.50000000 0.16666667 4.629630e-03
0.00000000 0.50000000 0.33333333 4.629630e-03
0.00000000 0.50000000 0.50000000 4.629630e-03
0.00000000 0.50000000 0.66666667 4.629630e-03
0.00000000 0.50000000 0.83333333 4.629630e-03
0.00000000 0.66666667 0.00000000 4.629630e-03
0.00000000 0.66666667 0.16666667 4.629630e-03
0.00000000 0.66666667 0.33333333 4.629630e-03
0.00000000 0.66666667 0.50000000 4.629630e-03
0.00000000 0.66666667 0.66666667 4.629630e-03
0.00000000 0.66666667 0.83333333 4.629630e-03
0.00000000 0.83333333 0.00000000 4.629630e-03
0.00000000 0.83333333 0.16666667 4.629630e-03
0.00000000 0.83333333 0.33333333 4.629630e-03
0.00000000 0.83333333 0.50000000 4.629630e-03
0.00000000 0.83333333 0.66666667 4.629630e-03
0.00000000 0.83333333 0.83333333 4.629630e-03
0.16666667 0.00000000 0.00000000 4.629630e-03
0.16666667 0.00000000 0.16666667 4.629630e-03
0.16666667 0.00000000 0.33333333 4.629630e-03
0.16666667 0.00000000 0.50000000 4.629630e-03
0.16666667 0.00000000 0.66666667 4.629630e-03
0.16666667 0.00000000 0.83333333 4.629630e-03
0.16666667 0.16666667 0.00000000 4.629630e-03
0.16666667 0.16666667 0.16666667 4.629630e-03
0.16666667 0.16666667 0.33333333 4.629630e-03
0.16666667 0.16666667 0.50000000 4.629630e-03
0.16666667 0.16666667 0.66666667 4.629630e-03
0.16666667 0.16666667 0.83333333 4.629630e-03
0.16666667 0.33333333 0.00000000 4.629630e-03
0.16666667 0.33333333 0.16666667 4.629630e-03
0.16666667 0.33333333 0.33333333 4.629630e-03
0.16666667 0.33333333 0.50000000 4.629630e-03
0.16666667 0.33333333 0.66666667 4.629630e-03
0.16666667 0.33333333 0.83333333 4.629630e-03
0.16666667 0.50000000 0.00000000 4.629630e-03
0.16666667 0.50000000 0.16666667 4.629630e-03
0.16666667 0.50000000 0.33333333 4.629630e-03
0.16666667 0.50000000 0.50000000 4.629630e-03
0.16666667 0.50000000 0.66666667 4.629630e-03
0.16666667 0.50000000 0.83333333 4.629630e-03
0.16666667 0.66666667 0.00000000 4.629630e-03
0.16666667 0.66666667 0.16666667 4.629630e-03
0.16666667 0.66666667 0.33333333 4.629630e-03
0.16666667 0.66666667 0.50000000 4.629630e-03
0.16666667 0.66666667 0.66666667 4.629630e-03
0.16666667 0.66666667 0.83333333 4.629630e-03
0.16666667 0.83333333 0.00000000 4.629630e-03
0.16666667 0.83333333 0.16666667 4.629630e-03
0.16666667 0.83333333 0.33333333 4.629630e-03
0.16666667 0.83333333 0.50000000 4.629630e-03
0.16666667 0.83333333 0.66666667 4.629630e-03
0.16666667 0.83333333 0.83333333 4.629630e-03
0.33333333 0.00000000 0.00000000 4.629630e-03
0.33333333 0.00000000 0.16666667 4.629630e-03
0.33333333 0.00000000 0.33333333 4.629630e-03
0.33333333 0.00000000 0.50000000 4.629630e-03
0.33333333 0.00000000 0.66666667 4.629630e-03
0.33333333 0.00000000 0.83333333 4.629630e-03
0.33333333 0.16666667 0.00000000 4.629630e-03
0.33333333 0.16666667 0.16666667 4.629630e-03
0.33333333 0.16666667 0.33333333 4.629630e-03
0.33333333 0.16666667 0.50000000 4.629630e-03
0.33333333 0.16666667 0.66666667 4.629630e-03
0.33333333 0.16666667 0.83333333 4.629630e-03
0.33333333 0.33333333 0.00000000 4.629630e-03
0.33333333 0.33333333 0.16666667 4.629630e-03
0.33333333 0.33333333 0.33333333 4.629630e-03
0.33333333 0.33333333 0.50000000 4.629630e-03
0.33333333 0.33333333 0.66666667 4.629630e-03
0.33333333 0.33333333 0.83333333 4.629630e-03
0.33333333 0.50000000 0.00000000 4.629630e-03
0.33333333 0.50000000 0.16666667 4.629630e-03
0.33333333 0.50000000 0.33333333 4.629630e-03
0.33333333 0.50000000 0.50000000 4.629630e-03
0.33333333 0.50000000 0.66666667 4.629630e-03
0.33333333 0.50000000 0.83333333 4.629630e-03
0.33333333 0.66666667 0.00000000 4.629630e-03
0.33333333 0.66666667 0.16666667 4.629630e-03
0.33333333 0.66666667 0.33333333 4.629630e-03
0.33333333 0.66666667 0.50000000 4.629630e-03
0.33333333 0.66666667 0.66666667 4.629630e-03
0.33333333 0.66666667 0.83333333 4.629630e-03
0.33333333 0.83333333 0.00000000 4.629630e-03
0.33333333 0.83333333 0.16666667 4.629630e-03
0.33333333 0.83333333 0.33333333 4.629630e-03
0.33333333 0.83333333 0.50000000 4.629630e-03
0.33333333 0.83333333 0.66666667 4.629630e-03
0.33333333 0.83333333 0.83333333 4.629630e-03
0.50000000 0.00000000 0.00000000 4.629630e-03
0.50000000 0.00000000 0.16666667 4.629630e-03
0.50000000 0.00000000 0.33333333 4.629630e-03
0.50000000 0.00000000 0.50000000 4.629630e-03
0.50000000 0.00000000 0.66666667 4.629630e-03
0.50000000 0.00000000 0.83333333 4.629630e-03
0.50000000 0.16666667 0.00000000 4.629630e-03
0.50000000 0.16666667 0.16666667 4.629630e-03
0.50000000 0.16666667 0.33333333 4.629630e-03
0.50000000 0.16666667 0.50000000 4.629630e-03
0.50000000 0.16666667 0.66666667 4.629630e-03
0.50000000 0.16666667 0.83333333 4.629630e-03
0.50000000 0.33333333 0.00000000 4.629630e-03
0.50000000 0.33333333 0.16666667 4.629630e-03
0.50000000 0.33333333 0.33333333 4.629630e-03
0.50000000 0.33333333 0.50000000 4.629630e-03
0.50000000 0.33333333 0.66666667 4.629630e-03
0.50000000 0.33333333 0.83333333 4.629630e-03
0.50000000 0.50000000 0.00000000 4.629630e-03
0.50000000 0.50000000 0.16666667 4.629630e-03
0.50000000 0.50000000 0.33333333 4.629630e-03
0.50000000 0.50000000 0.50000000 4.629630e-03
0.50000000 0.50000000 0.66666667 4.629630e-03
0.50000000 0.50000000 0.83333333 4.629630e-03
0.50000000 0.66666667 0.00000000 4.629630e-03
0.50000000 0.66666667 0.16666667 4.629630e-03
0.50000000 0.66666667 0.33333333 4.629630e-03
0.50000000 0.66666667 0.50000000 4.629630e-03
0.50000000 0.66666667 0.66666667 4.629630e-03
0.50000000 0.66666667 0.83333333 4.629630e-03
0.50000000 0.83333333 0.00000000 4.629630e-03
0.50000000 0.83333333 0.16666667 4.629630e-03
0.50000000 0.83333333 0.33333333 4.629630e-03
0.50000000 0.83333333 0.50000000 4.629630e-03
0.50000000 0.83333333 0.66666667 4.629630e-03
0.50000000 0.83333333 0.83333333 4.629630e-03
0.66666667 0.00000000 0.00000000 4.629630e-03
0.66666667 0.00000000 0.16666667 4.629630e-03
0.66666667 0.00000000 0.33333333 4.629630e-03
0.66666667 0.00000000 0.50000000 4.629630e-03
0.66666667 0.00000000 0.66666667 4.629630e-03
0.66666667 0.00000000 0.83333333 4.629630e-03
0.66666667 0.16666667 0.00000000 4.629630e-03
0.66666667 0.16666667 0.16666667 4.629630e-03
0.66666667 0.16666667 0.33333333 4.629630e-03
0.66666667 0.16666667 0.50000000 4.629630e-03
0.66666667 0.16666667 0.66666667 4.629630e-03
0.66666667 0.16666667 0.83333333 4.629630e-03
0.66666667 0.33333333 0.00000000 4.629630e-03
0.66666667 0.33333333 0.16666667 4.629630e-03
0.66666667 0.33333333 0.33333333 4.629630e-03
0.66666667 0.33333333 0.50000000 4.629630e-03
0.66666667 0.33333333 0.66666667 4.629630e-03
0.66666667 0.33333333 0.83333333 4.629630e-03
0.66666667 0.50000000 0.00000000 4.629630e-03
0.66666667 0.50000000 0.16666667 4.629630e-03
0.66666667 0.50000000 0.33333333 4.629630e-03
0.66666667 0.50000000 0.50000000 4.629630e-03
0.66666667 0.50000000 0.66666667 4.629630e-03
0.66666667 0.50000000 0.83333333 4.629630e-03
0.66666667 0.66666667 0.00000000 4.629630e-03
0.66666667 0.66666667 0.16666667 4.629630e-03
0.66666667 0.66666667 0.33333333 4.629630e-03
0.66666667 0.66666667 0.50000000 4.629630e-03
0.66666667 0.66666667 0.66666667 4.629630e-03
0.66666667 0.66666667 0.83333333 4.629630e-03
0.66666667 0.83333333 0.00000000 4.629630e-03
0.66666667 0.83333333 0.16666667 4.629630e-03
0.66666667 0.83333333 0.33333333 4.629630e-03
0.66666667 0.83333333 0.50000000 4.629630e-03
0.66666667 0.83333333 0.66666667 4.629630e-03
0.66666667 0.83333333 0.83333333 4.629630e-03
0.83333333 0.00000000 0.00000000 4.629630e-03
0.83333333 0.00000000 0.16666667 4.629630e-03
0.83333333 0.00000000 0.33333333 4.629630e-03
0.83333333 0.00000000 0.50000000 4.629630e-03
0.83333333 0.00000000 0.66666667 4.629630e-03
0.83333333 0.00000000 0.83333333 4.629630e-03
0.83333333 0.16666667 0.00000000 4.629630e-03
0.83333333 0.16666667 0.16666667 4.629630e-03
0.83333333 0.16666667 0.33333333 4.629630e-03
0.83333333 0.16666667 0.50000000 4.629630e-03
0.83333333 0.16666667 0.66666667 4.629630e-03
0.83333333 0.16666667 0.83333333 4.629630e-03
0.83333333 0.33333333 0.00000000 4.629630e-03
0.83333333 0.33333333 0.16666667 4.629630e-03
0.83333333 0.33333333 0.33333333 4.629630e-03
0.83333333 0.33333333 0.50000000 4.629630e-03
0.83333333 0.33333333 0.66666667 4.629630e-03
0.83333333 0.33333333 0.83333333 4.629630e-03
0.83333333 0.50000000 0.00000000 4.629630e-03
0.83333333 0.50000000 0.16666667 4.629630e-03
0.83333333 0.50000000 0.33333333 4.629630e-03
0.83333333 0.50000000 0.50000000 4.629630e-03
0.83333333 0.50000000 0.66666667 4.629630e-03
0.83333333 0.50000000 0.83333333 4.629630e-03
0.83333333 0.66666667 0.00000000 4.629630e-03
0.83333333 0.66666667 0.16666667 4.629630e-03
0.83333333 0.66666667 0.33333333 4.629630e-03
0.83333333 0.66666667 0.50000000 4.629630e-03
0.83333333 0.66666667 0.66666667 4.629630e-03
0.83333333 0.66666667 0.83333333 4.629630e-03
0.83333333 0.83333333 0.00000000 4.629630e-03
0.83333333 0.83333333 0.16666667 4.629630e-03
0.83333333 0.83333333 0.33333333 4.629630e-03
0.83333333 0.83333333 0.50000000 4.629630e-03
0.83333333 0.83333333 0.66666667 4.629630e-03
0.83333333 0.83333333 0.83333333 4.629630e-03
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
And the nscf.out

Program PWSCF v.7.0 starts on 26Jun2022 at 9:43:25

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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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 & OpenMP), running on 64 processor cores
Number of MPI processes: 64
Threads/MPI process: 1

MPI processes distributed on 1 nodes
K-points division: npool = 64
231407 MiB available memory on the printing compute node when the environment starts

Waiting for input...
Reading input from standard input

Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Message from routine cell_base_init:
DEPRECATED: use true lattice parameter, not A to a.u. conversion factor

Atomic positions and unit cell read from directory:
./pb.save/
Atomic positions from file used, from input discarded

file Pb.pbe-dn-kjpaw_psl.0.2.2.UPF: wavefunction(s) 6S renormalized
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead

Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used


G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 931 931 313 37747 37747 7849

Using Slab Decomposition



bravais-lattice index = 0
lattice parameter (alat) = 1.8897 a.u.
unit-cell volume = 327.4882 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 28.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 90.0000 Ry
charge density cutoff = 360.0000 Ry
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)

celldm(1)= 1.889726 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000

crystal axes: (cart. coord. in units of alat)
a(1) = ( 3.240000 0.000000 0.000000 )
a(2) = ( -1.620000 2.805922 0.000000 )
a(3) = ( 0.000000 0.000000 5.338000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.308642 0.178195 0.000000 )
b(2) = ( 0.000000 0.356389 0.000000 )
b(3) = ( 0.000000 0.000000 0.187336 )


PseudoPot. # 1 for Pb read from file:
./Pb.pbe-dn-kjpaw_psl.0.2.2.UPF
MD5 check sum: 9d431e6316058b74ade52399a6cf67da
Pseudo is Projector augmented-wave + core cor, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Shape of augmentation charge: PSQ
Using radial grid of 1281 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients


atomic species valence mass pseudopotential
Pb 14.00 207.20000 Pb( 1.00)

24 Sym. Ops., with inversion, found (12 have fractional translation)



Cartesian axes

site n. atom positions (alat units)
1 Pb tau( 1) = ( -0.0000000 1.8706149 1.3345000 )
2 Pb tau( 2) = ( 1.6199999 0.9353074 4.0034999 )

number of k points= 216 Gaussian smearing, width (Ry)= 0.0100.

Number of k-points >= 100: set verbosity='high' to print them.

Dense grid: 37747 G-vectors FFT dimensions: ( 40, 40, 64)

Estimated max dynamical RAM per process > 26.44 MB

Estimated total dynamical RAM > 1.65 GB

The potential is recalculated from file :
./pb.save/charge-density

Starting wfcs are 18 randomized atomic wfcs + 2 random wfcs
Checking if some PAW data can be deallocated...

Band Structure Calculation
Davidson diagonalization with overlap

ethr = 3.57E-12, avg # of iterations = 91.3

total cpu time spent up to now is 20.0 secs

End of band structure calculation

Number of k-points >= 100: set verbosity='high' to print the bands.

the Fermi energy is 15.2058 ev
(compare with: 15.0867 eV, computed in scf)

Writing all to output data dir ./pb.save/

init_run : 1.18s CPU 1.57s WALL ( 1 calls)
electrons : 17.41s CPU 17.60s WALL ( 1 calls)

Called by init_run:
wfcinit : 0.00s CPU 0.03s WALL ( 1 calls)
potinit : 0.53s CPU 0.74s WALL ( 1 calls)
hinit0 : 0.61s CPU 0.67s WALL ( 1 calls)

Called by electrons:
c_bands : 17.40s CPU 17.60s WALL ( 1 calls)
v_of_rho : 0.23s CPU 0.30s WALL ( 1 calls)
newd : 0.02s CPU 0.06s WALL ( 1 calls)
PAW_pot : 0.28s CPU 0.39s WALL ( 1 calls)

Called by c_bands:
init_us_2 : 0.01s CPU 0.02s WALL ( 4 calls)
init_us_2:cp : 0.01s CPU 0.02s WALL ( 4 calls)
cegterg : 13.54s CPU 13.58s WALL ( 17 calls)

Called by *egterg:
cdiaghg : 0.16s CPU 0.21s WALL ( 313 calls)
h_psi : 11.04s CPU 11.08s WALL ( 330 calls)
s_psi : 0.36s CPU 0.36s WALL ( 330 calls)
g_psi : 0.09s CPU 0.09s WALL ( 309 calls)

Called by h_psi:
h_psi:calbec : 0.29s CPU 0.30s WALL ( 330 calls)
vloc_psi : 10.34s CPU 10.36s WALL ( 330 calls)
add_vuspsi : 0.37s CPU 0.37s WALL ( 330 calls)

General routines
calbec : 0.29s CPU 0.30s WALL ( 330 calls)
fft : 0.10s CPU 0.12s WALL ( 12 calls)
fftw : 9.62s CPU 9.63s WALL ( 9866 calls)
davcio : 0.00s CPU 0.06s WALL ( 8 calls)

Parallel routines

PWSCF : 18.92s CPU 20.16s WALL


This run was terminated on: 9:43:45 26Jun2022

=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Here is the epw.out


``:oss/
`.+s+. .+ys--yh+ `./ss+.
-sh//yy+` +yy +yy -+h+-oyy
-yh- .oyy/.-sh. .syo-.:sy- /yh
`.-.` `yh+ -oyyyo. `/syys: oys `.`
`/+ssys+-` `sh+ ` oys` .:osyo`
-yh- ./syyooyo` .sys+/oyo--yh/
`yy+ .-:-. `-/+/:` -sh-
/yh. oys
``..---hho---------` .---------..` `.-----.` -hd+---.
`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
-yh- ```````````````` ````````` `` `` oys
-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`

S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)


Program EPW v.5.4.1 starts on 26Jun2022 at 9:45:38

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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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 & OpenMP), running on 64 processor cores
Number of MPI processes: 64
Threads/MPI process: 1

MPI processes distributed on 1 nodes
K-points division: npool = 64
231285 MiB available memory on the printing compute node when the environment starts

Waiting for input...
Reading input from standard input

WARNING: The specified dis_win_min is ignored.
You should instead use bands_skipped = 'exclude_bands = ...'
to control the lower bound of band manifold.

Reading supplied temperature list.

Reading xml data from directory:

./pb.save/
file Pb.pbe-dn-kjpaw_psl.0.2.2.UPF: wavefunction(s) 6S renormalized

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


G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 931 931 313 37747 37747 7849

Using Slab Decomposition

Reading collected, re-writing distributed wavefunctions

--

bravais-lattice index = 0
lattice parameter (a_0) = 1.8897 a.u.
unit-cell volume = 327.4882 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 90.0000 Ry
charge density cut-off = 360.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)


celldm(1)= 1.88973 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000

crystal axes: (cart. coord. in units of a_0)
a(1) = ( 3.2400 0.0000 0.0000 )
a(2) = ( -1.6200 2.8059 0.0000 )
a(3) = ( 0.0000 0.0000 5.3380 )

reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 0.3086 0.1782 0.0000 )
b(2) = ( 0.0000 0.3564 0.0000 )
b(3) = ( 0.0000 0.0000 0.1873 )


Atoms inside the unit cell:

Cartesian axes

site n. atom mass positions (a_0 units)
1 Pb 207.2000 tau( 1) = ( -0.00000 1.87061 1.33450 )
2 Pb 207.2000 tau( 2) = ( 1.62000 0.93531 4.00350 )

25 Sym.Ops. (with q -> -q+G )


G cutoff = 32.5642 ( 37747 G-vectors) FFT grid: ( 40, 40, 64)
number of k points= 216 gaussian broad. (Ry)= 0.0100 ngauss = 0
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.0312227), wk = 0.0092593
k( 3) = ( 0.0000000 0.0000000 0.0624454), wk = 0.0092593
k( 4) = ( 0.0000000 0.0000000 0.0936680), wk = 0.0092593
k( 5) = ( 0.0000000 0.0000000 0.1248907), wk = 0.0092593
k( 6) = ( 0.0000000 0.0000000 0.1561134), wk = 0.0092593
k( 7) = ( 0.0000000 0.0593982 0.0000000), wk = 0.0092593
k( 8) = ( 0.0000000 0.0593982 0.0312227), wk = 0.0092593
k( 9) = ( 0.0000000 0.0593982 0.0624454), wk = 0.0092593
k( 10) = ( 0.0000000 0.0593982 0.0936680), wk = 0.0092593
k( 11) = ( 0.0000000 0.0593982 0.1248907), wk = 0.0092593
k( 12) = ( 0.0000000 0.0593982 0.1561134), wk = 0.0092593
k( 13) = ( 0.0000000 0.1187964 0.0000000), wk = 0.0092593
k( 14) = ( 0.0000000 0.1187964 0.0312227), wk = 0.0092593
k( 15) = ( 0.0000000 0.1187964 0.0624454), wk = 0.0092593
k( 16) = ( 0.0000000 0.1187964 0.0936680), wk = 0.0092593
k( 17) = ( 0.0000000 0.1187964 0.1248907), wk = 0.0092593
k( 18) = ( 0.0000000 0.1187964 0.1561134), wk = 0.0092593
k( 19) = ( 0.0000000 0.1781945 0.0000000), wk = 0.0092593
k( 20) = ( 0.0000000 0.1781945 0.0312227), wk = 0.0092593
k( 21) = ( 0.0000000 0.1781945 0.0624454), wk = 0.0092593
k( 22) = ( 0.0000000 0.1781945 0.0936680), wk = 0.0092593
k( 23) = ( 0.0000000 0.1781945 0.1248907), wk = 0.0092593
k( 24) = ( 0.0000000 0.1781945 0.1561134), wk = 0.0092593
k( 25) = ( 0.0000000 0.2375927 0.0000000), wk = 0.0092593
k( 26) = ( 0.0000000 0.2375927 0.0312227), wk = 0.0092593
k( 27) = ( 0.0000000 0.2375927 0.0624454), wk = 0.0092593
k( 28) = ( 0.0000000 0.2375927 0.0936680), wk = 0.0092593
k( 29) = ( 0.0000000 0.2375927 0.1248907), wk = 0.0092593
k( 30) = ( 0.0000000 0.2375927 0.1561134), wk = 0.0092593
k( 31) = ( 0.0000000 0.2969909 0.0000000), wk = 0.0092593
k( 32) = ( 0.0000000 0.2969909 0.0312227), wk = 0.0092593
k( 33) = ( 0.0000000 0.2969909 0.0624454), wk = 0.0092593
k( 34) = ( 0.0000000 0.2969909 0.0936680), wk = 0.0092593
k( 35) = ( 0.0000000 0.2969909 0.1248907), wk = 0.0092593
k( 36) = ( 0.0000000 0.2969909 0.1561134), wk = 0.0092593
k( 37) = ( 0.0514403 0.0296991 0.0000000), wk = 0.0092593
k( 38) = ( 0.0514403 0.0296991 0.0312227), wk = 0.0092593
k( 39) = ( 0.0514403 0.0296991 0.0624454), wk = 0.0092593
k( 40) = ( 0.0514403 0.0296991 0.0936680), wk = 0.0092593
k( 41) = ( 0.0514403 0.0296991 0.1248907), wk = 0.0092593
k( 42) = ( 0.0514403 0.0296991 0.1561134), wk = 0.0092593
k( 43) = ( 0.0514403 0.0890973 0.0000000), wk = 0.0092593
k( 44) = ( 0.0514403 0.0890973 0.0312227), wk = 0.0092593
k( 45) = ( 0.0514403 0.0890973 0.0624454), wk = 0.0092593
k( 46) = ( 0.0514403 0.0890973 0.0936680), wk = 0.0092593
k( 47) = ( 0.0514403 0.0890973 0.1248907), wk = 0.0092593
k( 48) = ( 0.0514403 0.0890973 0.1561134), wk = 0.0092593
k( 49) = ( 0.0514403 0.1484954 0.0000000), wk = 0.0092593
k( 50) = ( 0.0514403 0.1484954 0.0312227), wk = 0.0092593
k( 51) = ( 0.0514403 0.1484954 0.0624454), wk = 0.0092593
k( 52) = ( 0.0514403 0.1484954 0.0936680), wk = 0.0092593
k( 53) = ( 0.0514403 0.1484954 0.1248907), wk = 0.0092593
k( 54) = ( 0.0514403 0.1484954 0.1561134), wk = 0.0092593
k( 55) = ( 0.0514403 0.2078936 0.0000000), wk = 0.0092593
k( 56) = ( 0.0514403 0.2078936 0.0312227), wk = 0.0092593
k( 57) = ( 0.0514403 0.2078936 0.0624454), wk = 0.0092593
k( 58) = ( 0.0514403 0.2078936 0.0936680), wk = 0.0092593
k( 59) = ( 0.0514403 0.2078936 0.1248907), wk = 0.0092593
k( 60) = ( 0.0514403 0.2078936 0.1561134), wk = 0.0092593
k( 61) = ( 0.0514403 0.2672918 0.0000000), wk = 0.0092593
k( 62) = ( 0.0514403 0.2672918 0.0312227), wk = 0.0092593
k( 63) = ( 0.0514403 0.2672918 0.0624454), wk = 0.0092593
k( 64) = ( 0.0514403 0.2672918 0.0936680), wk = 0.0092593
k( 65) = ( 0.0514403 0.2672918 0.1248907), wk = 0.0092593
k( 66) = ( 0.0514403 0.2672918 0.1561134), wk = 0.0092593
k( 67) = ( 0.0514403 0.3266900 0.0000000), wk = 0.0092593
k( 68) = ( 0.0514403 0.3266900 0.0312227), wk = 0.0092593
k( 69) = ( 0.0514403 0.3266900 0.0624454), wk = 0.0092593
k( 70) = ( 0.0514403 0.3266900 0.0936680), wk = 0.0092593
k( 71) = ( 0.0514403 0.3266900 0.1248907), wk = 0.0092593
k( 72) = ( 0.0514403 0.3266900 0.1561134), wk = 0.0092593
k( 73) = ( 0.1028807 0.0593982 0.0000000), wk = 0.0092593
k( 74) = ( 0.1028807 0.0593982 0.0312227), wk = 0.0092593
k( 75) = ( 0.1028807 0.0593982 0.0624454), wk = 0.0092593
k( 76) = ( 0.1028807 0.0593982 0.0936680), wk = 0.0092593
k( 77) = ( 0.1028807 0.0593982 0.1248907), wk = 0.0092593
k( 78) = ( 0.1028807 0.0593982 0.1561134), wk = 0.0092593
k( 79) = ( 0.1028807 0.1187964 0.0000000), wk = 0.0092593
k( 80) = ( 0.1028807 0.1187964 0.0312227), wk = 0.0092593
k( 81) = ( 0.1028807 0.1187964 0.0624454), wk = 0.0092593
k( 82) = ( 0.1028807 0.1187964 0.0936680), wk = 0.0092593
k( 83) = ( 0.1028807 0.1187964 0.1248907), wk = 0.0092593
k( 84) = ( 0.1028807 0.1187964 0.1561134), wk = 0.0092593
k( 85) = ( 0.1028807 0.1781945 0.0000000), wk = 0.0092593
k( 86) = ( 0.1028807 0.1781945 0.0312227), wk = 0.0092593
k( 87) = ( 0.1028807 0.1781945 0.0624454), wk = 0.0092593
k( 88) = ( 0.1028807 0.1781945 0.0936680), wk = 0.0092593
k( 89) = ( 0.1028807 0.1781945 0.1248907), wk = 0.0092593
k( 90) = ( 0.1028807 0.1781945 0.1561134), wk = 0.0092593
k( 91) = ( 0.1028807 0.2375927 0.0000000), wk = 0.0092593
k( 92) = ( 0.1028807 0.2375927 0.0312227), wk = 0.0092593
k( 93) = ( 0.1028807 0.2375927 0.0624454), wk = 0.0092593
k( 94) = ( 0.1028807 0.2375927 0.0936680), wk = 0.0092593
k( 95) = ( 0.1028807 0.2375927 0.1248907), wk = 0.0092593
k( 96) = ( 0.1028807 0.2375927 0.1561134), wk = 0.0092593
k( 97) = ( 0.1028807 0.2969909 0.0000000), wk = 0.0092593
k( 98) = ( 0.1028807 0.2969909 0.0312227), wk = 0.0092593
k( 99) = ( 0.1028807 0.2969909 0.0624454), wk = 0.0092593
k( 100) = ( 0.1028807 0.2969909 0.0936680), wk = 0.0092593
k( 101) = ( 0.1028807 0.2969909 0.1248907), wk = 0.0092593
k( 102) = ( 0.1028807 0.2969909 0.1561134), wk = 0.0092593
k( 103) = ( 0.1028807 0.3563891 0.0000000), wk = 0.0092593
k( 104) = ( 0.1028807 0.3563891 0.0312227), wk = 0.0092593
k( 105) = ( 0.1028807 0.3563891 0.0624454), wk = 0.0092593
k( 106) = ( 0.1028807 0.3563891 0.0936680), wk = 0.0092593
k( 107) = ( 0.1028807 0.3563891 0.1248907), wk = 0.0092593
k( 108) = ( 0.1028807 0.3563891 0.1561134), wk = 0.0092593
k( 109) = ( 0.1543210 0.0890973 0.0000000), wk = 0.0092593
k( 110) = ( 0.1543210 0.0890973 0.0312227), wk = 0.0092593
k( 111) = ( 0.1543210 0.0890973 0.0624454), wk = 0.0092593
k( 112) = ( 0.1543210 0.0890973 0.0936680), wk = 0.0092593
k( 113) = ( 0.1543210 0.0890973 0.1248907), wk = 0.0092593
k( 114) = ( 0.1543210 0.0890973 0.1561134), wk = 0.0092593
k( 115) = ( 0.1543210 0.1484954 0.0000000), wk = 0.0092593
k( 116) = ( 0.1543210 0.1484954 0.0312227), wk = 0.0092593
k( 117) = ( 0.1543210 0.1484954 0.0624454), wk = 0.0092593
k( 118) = ( 0.1543210 0.1484954 0.0936680), wk = 0.0092593
k( 119) = ( 0.1543210 0.1484954 0.1248907), wk = 0.0092593
k( 120) = ( 0.1543210 0.1484954 0.1561134), wk = 0.0092593
k( 121) = ( 0.1543210 0.2078936 0.0000000), wk = 0.0092593
k( 122) = ( 0.1543210 0.2078936 0.0312227), wk = 0.0092593
k( 123) = ( 0.1543210 0.2078936 0.0624454), wk = 0.0092593
k( 124) = ( 0.1543210 0.2078936 0.0936680), wk = 0.0092593
k( 125) = ( 0.1543210 0.2078936 0.1248907), wk = 0.0092593
k( 126) = ( 0.1543210 0.2078936 0.1561134), wk = 0.0092593
k( 127) = ( 0.1543210 0.2672918 0.0000000), wk = 0.0092593
k( 128) = ( 0.1543210 0.2672918 0.0312227), wk = 0.0092593
k( 129) = ( 0.1543210 0.2672918 0.0624454), wk = 0.0092593
k( 130) = ( 0.1543210 0.2672918 0.0936680), wk = 0.0092593
k( 131) = ( 0.1543210 0.2672918 0.1248907), wk = 0.0092593
k( 132) = ( 0.1543210 0.2672918 0.1561134), wk = 0.0092593
k( 133) = ( 0.1543210 0.3266900 0.0000000), wk = 0.0092593
k( 134) = ( 0.1543210 0.3266900 0.0312227), wk = 0.0092593
k( 135) = ( 0.1543210 0.3266900 0.0624454), wk = 0.0092593
k( 136) = ( 0.1543210 0.3266900 0.0936680), wk = 0.0092593
k( 137) = ( 0.1543210 0.3266900 0.1248907), wk = 0.0092593
k( 138) = ( 0.1543210 0.3266900 0.1561134), wk = 0.0092593
k( 139) = ( 0.1543210 0.3860881 0.0000000), wk = 0.0092593
k( 140) = ( 0.1543210 0.3860881 0.0312227), wk = 0.0092593
k( 141) = ( 0.1543210 0.3860881 0.0624454), wk = 0.0092593
k( 142) = ( 0.1543210 0.3860881 0.0936680), wk = 0.0092593
k( 143) = ( 0.1543210 0.3860881 0.1248907), wk = 0.0092593
k( 144) = ( 0.1543210 0.3860881 0.1561134), wk = 0.0092593
k( 145) = ( 0.2057613 0.1187964 0.0000000), wk = 0.0092593
k( 146) = ( 0.2057613 0.1187964 0.0312227), wk = 0.0092593
k( 147) = ( 0.2057613 0.1187964 0.0624454), wk = 0.0092593
k( 148) = ( 0.2057613 0.1187964 0.0936680), wk = 0.0092593
k( 149) = ( 0.2057613 0.1187964 0.1248907), wk = 0.0092593
k( 150) = ( 0.2057613 0.1187964 0.1561134), wk = 0.0092593
k( 151) = ( 0.2057613 0.1781945 0.0000000), wk = 0.0092593
k( 152) = ( 0.2057613 0.1781945 0.0312227), wk = 0.0092593
k( 153) = ( 0.2057613 0.1781945 0.0624454), wk = 0.0092593
k( 154) = ( 0.2057613 0.1781945 0.0936680), wk = 0.0092593
k( 155) = ( 0.2057613 0.1781945 0.1248907), wk = 0.0092593
k( 156) = ( 0.2057613 0.1781945 0.1561134), wk = 0.0092593
k( 157) = ( 0.2057613 0.2375927 0.0000000), wk = 0.0092593
k( 158) = ( 0.2057613 0.2375927 0.0312227), wk = 0.0092593
k( 159) = ( 0.2057613 0.2375927 0.0624454), wk = 0.0092593
k( 160) = ( 0.2057613 0.2375927 0.0936680), wk = 0.0092593
k( 161) = ( 0.2057613 0.2375927 0.1248907), wk = 0.0092593
k( 162) = ( 0.2057613 0.2375927 0.1561134), wk = 0.0092593
k( 163) = ( 0.2057613 0.2969909 0.0000000), wk = 0.0092593
k( 164) = ( 0.2057613 0.2969909 0.0312227), wk = 0.0092593
k( 165) = ( 0.2057613 0.2969909 0.0624454), wk = 0.0092593
k( 166) = ( 0.2057613 0.2969909 0.0936680), wk = 0.0092593
k( 167) = ( 0.2057613 0.2969909 0.1248907), wk = 0.0092593
k( 168) = ( 0.2057613 0.2969909 0.1561134), wk = 0.0092593
k( 169) = ( 0.2057613 0.3563891 0.0000000), wk = 0.0092593
k( 170) = ( 0.2057613 0.3563891 0.0312227), wk = 0.0092593
k( 171) = ( 0.2057613 0.3563891 0.0624454), wk = 0.0092593
k( 172) = ( 0.2057613 0.3563891 0.0936680), wk = 0.0092593
k( 173) = ( 0.2057613 0.3563891 0.1248907), wk = 0.0092593
k( 174) = ( 0.2057613 0.3563891 0.1561134), wk = 0.0092593
k( 175) = ( 0.2057613 0.4157872 0.0000000), wk = 0.0092593
k( 176) = ( 0.2057613 0.4157872 0.0312227), wk = 0.0092593
k( 177) = ( 0.2057613 0.4157872 0.0624454), wk = 0.0092593
k( 178) = ( 0.2057613 0.4157872 0.0936680), wk = 0.0092593
k( 179) = ( 0.2057613 0.4157872 0.1248907), wk = 0.0092593
k( 180) = ( 0.2057613 0.4157872 0.1561134), wk = 0.0092593
k( 181) = ( 0.2572016 0.1484954 0.0000000), wk = 0.0092593
k( 182) = ( 0.2572016 0.1484954 0.0312227), wk = 0.0092593
k( 183) = ( 0.2572016 0.1484954 0.0624454), wk = 0.0092593
k( 184) = ( 0.2572016 0.1484954 0.0936680), wk = 0.0092593
k( 185) = ( 0.2572016 0.1484954 0.1248907), wk = 0.0092593
k( 186) = ( 0.2572016 0.1484954 0.1561134), wk = 0.0092593
k( 187) = ( 0.2572016 0.2078936 0.0000000), wk = 0.0092593
k( 188) = ( 0.2572016 0.2078936 0.0312227), wk = 0.0092593
k( 189) = ( 0.2572016 0.2078936 0.0624454), wk = 0.0092593
k( 190) = ( 0.2572016 0.2078936 0.0936680), wk = 0.0092593
k( 191) = ( 0.2572016 0.2078936 0.1248907), wk = 0.0092593
k( 192) = ( 0.2572016 0.2078936 0.1561134), wk = 0.0092593
k( 193) = ( 0.2572016 0.2672918 0.0000000), wk = 0.0092593
k( 194) = ( 0.2572016 0.2672918 0.0312227), wk = 0.0092593
k( 195) = ( 0.2572016 0.2672918 0.0624454), wk = 0.0092593
k( 196) = ( 0.2572016 0.2672918 0.0936680), wk = 0.0092593
k( 197) = ( 0.2572016 0.2672918 0.1248907), wk = 0.0092593
k( 198) = ( 0.2572016 0.2672918 0.1561134), wk = 0.0092593
k( 199) = ( 0.2572016 0.3266900 0.0000000), wk = 0.0092593
k( 200) = ( 0.2572016 0.3266900 0.0312227), wk = 0.0092593
k( 201) = ( 0.2572016 0.3266900 0.0624454), wk = 0.0092593
k( 202) = ( 0.2572016 0.3266900 0.0936680), wk = 0.0092593
k( 203) = ( 0.2572016 0.3266900 0.1248907), wk = 0.0092593
k( 204) = ( 0.2572016 0.3266900 0.1561134), wk = 0.0092593
k( 205) = ( 0.2572016 0.3860881 0.0000000), wk = 0.0092593
k( 206) = ( 0.2572016 0.3860881 0.0312227), wk = 0.0092593
k( 207) = ( 0.2572016 0.3860881 0.0624454), wk = 0.0092593
k( 208) = ( 0.2572016 0.3860881 0.0936680), wk = 0.0092593
k( 209) = ( 0.2572016 0.3860881 0.1248907), wk = 0.0092593
k( 210) = ( 0.2572016 0.3860881 0.1561134), wk = 0.0092593
k( 211) = ( 0.2572016 0.4454863 0.0000000), wk = 0.0092593
k( 212) = ( 0.2572016 0.4454863 0.0312227), wk = 0.0092593
k( 213) = ( 0.2572016 0.4454863 0.0624454), wk = 0.0092593
k( 214) = ( 0.2572016 0.4454863 0.0936680), wk = 0.0092593
k( 215) = ( 0.2572016 0.4454863 0.1248907), wk = 0.0092593
k( 216) = ( 0.2572016 0.4454863 0.1561134), wk = 0.0092593

PseudoPot. # 1 for Pb read from file:
./Pb.pbe-dn-kjpaw_psl.0.2.2.UPF
MD5 check sum: 9d431e6316058b74ade52399a6cf67da
Pseudo is Projector augmented-wave + core cor, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Shape of augmentation charge: PSQ
Using radial grid of 1281 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients

EPW : 0.90s CPU 1.45s WALL

EPW : 1.39s CPU 1.96s WALL

-------------------------------------------------------------------
Wannierization on 6 x 6 x 6 electronic grid
-------------------------------------------------------------------

Spin CASE ( default = unpolarized )
Initializing Wannier90


Initial Wannier projections

( 0.33333 0.66667 0.25000) : l = -3 mr = 1
( 0.33333 0.66667 0.25000) : l = -3 mr = 2
( 0.33333 0.66667 0.25000) : l = -3 mr = 3
( 0.33333 0.66667 0.25000) : l = -3 mr = 4

- Number of bands is ( 15)
- Number of total bands is ( 20)
- Number of excluded bands is ( 5)
- Number of wannier functions is ( 4)
- All guiding functions are given

Reading data about k-point neighbours

- All neighbours are found

AMN
k points = 216 in 64 pools
1 of 4 on ionode

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine calbec (3):
size mismatch
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%[/size][/size][/size]

hlee
Posts: 378
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Error in routine calbec (3): size mismatch

Post by hlee »

Dear jsli21:

(from your epw.in)
nbndsub = 4
...
proj(1) = 'Pb:sp3'
(from your nscf.in)
&system
...
nat= 2 ,
...
/
Since your system has two atoms per unit cell and you are using four projections per atom, nbndsub should be 8, NOT 4.

Additionally, it is not directly related to your issue, but rigorously speaking, in EPW calculations, we should use norm-conserving pseudopotentials (PPs), NOT ultrasoft PPs or PAWs.

Sincerely,

H. Lee

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