About Erro :end-of-file during read, unit 5, file

[feng_lei2000]

When I run the epw

forrtl: severe (24): end-of-file during read, unit 5, file /proc/17614/fd/0
Image PC Routine Line Source
epw.x 0000000000FA3FBE Unknown Unknown Unknown
epw.x 0000000000FDC745 Unknown Unknown Unknown
epw.x 000000000042DB46 elphon_shuffle_wr 201 elphon_shuffle_wrap.f90
epw.x 0000000000407F8E MAIN__ 141 epw.f90
epw.x 000000000040731E Unknown Unknown Unknown
libc-2.17.so 00007F663BFAE555 __libc_start_main Unknown Unknown
epw.x 0000000000407229 Unknown Unknown Unknown

What can I do ? Thanks.

[hlee]

Dear feng_lei2000:

Could you let me know which version of EPW you are using and provide your EPW input and output files?

Sincerely,

H. Lee

[feng_lei2000]

QE-6.5max
Now，the problem has been resolved. But new erro comes.

The erro in epw1.out


- Number of total bands is ( 4)
- Number of excluded bands is ( 0)
- 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 36 pools
1 of 6 on ionode

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine set_u_matrix (1):
xaxis and zaxis are not orthogonal!
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine set_u_matrix (1):
xaxis and zaxis are not orthogonal!

The BeAlB.wout

| 5 0.211041 -0.211041 0.211041 2.806565 |
| 6 -0.211041 -0.211041 -0.211041 2.806565 |
| 7 0.211041 0.211041 -0.211041 2.806565 |
| 8 0.211041 -0.211041 -0.211041 2.806565 |
+----------------------------------------------------------------------------+
| b_k Directions (Ang^-1) |
| ----------------------- |
| No. x y z |
| --- -------------------------------- |
| 1 -0.211041 0.211041 -0.211041 |
| 2 0.211041 0.211041 0.211041 |
| 3 -0.211041 -0.211041 0.211041 |
| 4 -0.211041 0.211041 0.211041 |
+----------------------------------------------------------------------------+

Time to write kmesh 0.244 (sec)

BeAlB.nnkp written.
Time to write kmesh 0.244 (sec)

Finished setting up k-point neighbours.

Exiting wannier_setup in wannier90 07:48:21











The epw1.in
&inputepw
prefix = 'BeAlB',
amass(1) = 9.01218,
amass(2) = 26.98154,
amass(3) = 10.81100,
outdir = './'

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

epwwrite = .true.
epwread = .false.

etf_mem = 1

nbndsub = 4,

wannierize = .true.
num_iter = 500
dis_froz_max= 8.8proj(1) = 'Be:l=0'
proj(2) = 'Al:l=1'
proj(3) = 'B:l=0'

iverbosity = 2

eps_acustic = 2.0 ! Lowest boundary for the phonon frequency
ephwrite = .true. ! Writes .ephmat files used when Eliasberg = .true.

fsthick = 0.4 ! eV
degaussw = 0.10 ! eV
nsmear = 1
delta_smear = 0.04 ! eV

degaussq = 0.5 ! meV
nqstep = 500

eliashberg = .true.

laniso = .true.
limag = .true.
lpade = .true.
onv_thr_iaxis = 1.0d-4

wscut = 1.0 ! eV Upper limit over frequency integration/summation in the Elisashberg eq

nstemp = 1 ! Nr. of temps
temps = 15.00 ! K provide list of temperetures OR (nstemp and temps = tempsmin tempsmax for even space mode)

nsiter = 500

muc = 0.16

dvscf_dir = 'phonons/_ph0/BeAlB.phsave'

nk1 = 6
nk2 = 6
nk3 = 6

nq1 = 6
nq2 = 6
nq3 = 6

mp_mesh_k = .true.
mp_mesh_k = .true.
nkf1 = 20
nkf2 = 20
nkf3 = 20

nqf1 = 20
nqf2 = 20
nqf3 = 20

Thanks !

[hlee]

Dear feng_lei2000:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine set_u_matrix (1):
xaxis and zaxis are not orthogonal!
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Your error is not directly related to EPW; you encountered the error in the preparation step for Wannierization.
Please provide (1) full outputs of EPW (epw1.out) and Wannier90 (W90) (BeAlB.wout), and (2) *.win (EPW generates this file) and nscf.in .

Sincerely,

H. Lee

[feng_lei2000]

Thank you, dear H.Lee.



epw1.wout

| write to the Free Software Foundation, Inc., |
| 675 Mass Ave, Cambridge, MA 02139, USA. |
| |
+---------------------------------------------------+
| Execution started on 30Dec2020 at 20:50:32 |
+---------------------------------------------------+

******************************************************************************
* -> Using CODATA 2006 constant values *
* (http://physics.nist.gov/cuu/Constants/index.html) *
* -> Using Bohr value from CODATA *
******************************************************************************


Wannier90 is running in LIBRARY MODE

Setting up k-point neighbours...


------
SYSTEM
------
Lattice Vectors (Ang)
a_1 -2.481025 0.000000 2.481025
a_2 0.000000 2.481025 2.481025
a_3 -2.481025 2.481025 0.000000

Unit Cell Volume: 30.54382 (Ang^3)

Reciprocal-Space Vectors (Ang^-1)
b_1 -1.266248 -1.266248 1.266248
b_2 1.266248 1.266248 1.266248
b_3 -1.266248 1.266248 -1.266248

*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
+----------------------------------------------------------------------------+
| Be 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
| Al 1 0.50000 0.50000 0.50000 | -2.48103 2.48103 2.48103 |
| B 1 0.75000 0.75000 0.75000 | -3.72154 3.72154 3.72154 |
*----------------------------------------------------------------------------*
-----------
PROJECTIONS

-----------

+----------------------------------------------------------------------------+
| Frac. Coord. l mr r z-axis x-axis Z/a |
+----------------------------------------------------------------------------+
| 0.00 0.00 0.00 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.50 0.50 0.50 1 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.50 0.50 0.50 1 2 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.50 0.50 0.50 1 3 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.75 0.75 0.75 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
+----------------------------------------------------------------------------+

------------
K-POINT GRID
------------

Grid size = 6 x 6 x 6 Total points = 216

*----------------------------------------------------------------------------*
| k-point Fractional Coordinate Cartesian Coordinate (Ang^-1) |
+----------------------------------------------------------------------------+
1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
| 2 0.00000 0.00000 0.16667 | -0.21104 0.21104 -0.21104 |
| 3 0.00000 0.00000 0.33333 | -0.42208 0.42208 -0.42208 |
| 4 0.00000 0.00000 0.50000 | -0.63312 0.63312 -0.63312 |
| 5 0.00000 0.00000 0.66667 | -0.84417 0.84417 -0.84417 |
| 6 0.00000 0.00000 0.83333 | -1.05521 1.05521 -1.05521 |
| 7 0.00000 0.16667 0.00000 | 0.21104 0.21104 0.21104 |
| 8 0.00000 0.16667 0.16667 | 0.00000 0.42208 0.00000 |
| 9 0.00000 0.16667 0.33333 | -0.21104 0.63312 -0.21104 |
| 10 0.00000 0.16667 0.50000 | -0.42208 0.84417 -0.42208 |
| 11 0.00000 0.16667 0.66667 | -0.63312 1.05521 -0.63312 |
| 12 0.00000 0.16667 0.83333 | -0.84417 1.26625 -0.84417 |
| 13 0.00000 0.33333 0.00000 | 0.42208 0.42208 0.42208 |
| 14 0.00000 0.33333 0.16667 | 0.21104 0.63312 0.21104 |
| 15 0.00000 0.33333 0.33333 | 0.00000 0.84417 0.00000 |
| 16 0.00000 0.33333 0.50000 | -0.21104 1.05521 -0.21104 |
| 17 0.00000 0.33333 0.66667 | -0.42208 1.26625 -0.42208 |
.
.
.
| 208 0.83333 0.66667 0.50000 | -0.84417 0.42208 1.26625 |
| 209 0.83333 0.66667 0.66667 | -1.05521 0.63312 1.05521 |
| 210 0.83333 0.66667 0.83333 | -1.26625 0.84417 0.84417 |
| 211 0.83333 0.83333 0.00000 | 0.00000 0.00000 2.11041 |
| 212 0.83333 0.83333 0.16667 | -0.21104 0.21104 1.89937 |
| 213 0.83333 0.83333 0.33333 | -0.42208 0.42208 1.68833 |
| 214 0.83333 0.83333 0.50000 | -0.63312 0.63312 1.47729 |
| 215 0.83333 0.83333 0.66667 | -0.84417 0.84417 1.26625 |
| 216 0.83333 0.83333 0.83333 | -1.05521 1.05521 1.05521 |
*----------------------------------------------------------------------------*



*---------------------------------- MAIN ------------------------------------*
| Number of Wannier Functions : 4 |
| Number of Objective Wannier Functions : 4 |
| Number of input Bloch states : 4 |
| Output verbosity (1=low, 5=high) : 2 |
| 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 : 500 |
| 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 <0n|H|0n> to file : F |
| Use guiding centre to control phases : F |
| Use phases for initial projections : F |
*----------------------------------------------------------------------------*
Time to read parameters 0.005 (sec)

*---------------------------------- K-MESH ----------------------------------*
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells |
| ------------------------------------ |
| Shell Distance (Ang^-1) Multiplicity |
| ----- -------------| 1 0.365534 8 |
| 2 0.422083 6 |
| 3 0.596915 12 |
| 4 0.699945 24 |
| 5 0.731069 8 |
| 6 0.844165 6 |
| 7 0.919908 24 |
| 8 0.943805 24 |
| 9 1.033887 24 |
| 10 1.096603 32 |
| 11 1.193830 12 |
| 12 1.248537 48 |
| 13 1.266248 30 |
| 14 1.334742 24 |
| 15 1.383890 24 |
| 16 1.399890 24 |
| 17 1.462137 8 |
| 18 1.507136 48 |
---- ------------ |
19 1.521841 24 |
| 20 1.579289 48 |
| 21 1.621039 72 |
| 22 1.688331 6 |
| 23 1.727448 24 |
| 24 1.740291 48 |
| 25 1.790745 36 |
| 26 1.827671 56 |
| 27 1.839816 24 |
| 28 1.887611 24 |
| 29 1.922678 72 |
| 30 1.934226 48 |
| 31 1.979743 24 |
| 32 2.013206 48 |
| 33 2.067774 24 |
| 34 2.099835 72 |
| 35 2.110413 30 |
| 36 2.152208 72 |
+----------------------------------------------------------------------------+
+----------------------------------------------------------------------------+
| The b-vectors are chosen automatically |
| Shell: 1 w_b 2.8065646 (Ang^2) |
| The following shells are used: 1 |
+----------------------------------------------------------------------------+
| Shell # Nearest-Neighbours |
| ----- -------------------- |
| 1 8 |
+----------------------------------------------------------------------------+
| Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] |
+----------------------------------------------------------------------------+
| b_k Vectors (Ang^-1) and Weights (Ang^2) |
| ---------------------------------------- |
| No. b_k(x) b_k(y) b_k(z) w_b |
| --- -------------------------------- -------- |
| 1 -0.211041 0.211041 -0.211041 2.806565 |
| 2 0.211041 0.211041 0.211041 2.806565 |
| 3 -0.211041 -0.211041 0.211041 2.806565 |
| 4 -0.211041 0.211041 0.211041 2.806565 |
| 5 0.211041 -0.211041 0.211041 2.806565 |
| 6 -0.211041 -0.211041 -0.211041 2.806565 |
| 7 0.211041 0.211041 -0.211041 2.806565 |
| 8 0.211041 -0.211041 -0.211041 2.806565 |
+----------------------------------------------------------------------------+
| b_k Directions (Ang^-1) |
| ----------------------- |
| No. x y z |
| --- -------------------------------- |
| 1 -0.211041 0.211041 -0.211041 |
| 2 0.211041 0.211041 0.211041 |
| 3 -0.211041 -0.211041 0.211041 |
| 4 -0.211041 0.211041 0.211041 |
+----------------------------------------------------------------------------+

Time to write kmesh 0.244 (sec)

BeAlB.nnkp written.
Time to write kmesh 0.244 (sec)

Finished setting up k-point neighbours.

Exiting wannier_setup in wannier90 20:50:32



The epw1.out


Program EPW v.5.2.0 starts on 30Dec2020 at 20:50:27

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);
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 36 processors

MPI processes distributed on 1 nodes
K-points division: npool = 36

Reading xml data from directory:

./BeAlB.save/

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

file B.pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized

G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 499 499 163 7119 7119 1459


Check: negative core charge= -0.000001
Reading collected, re-writing distributed wavefunctions

Possibly too few bands at point 1 0.00000 0.00000 0.00000

Possibly too few bands at point 2 -0.16667 0.16667 -0.16667

Possibly too few bands at point 3 -0.33333 0.33333 -0.33333

Possibly too few bands at point 4 -0.50000 0.50000 -0.50000
Possibly too few bands at point 5 -0.66667 0.66667 -0.66667

Possibly too few bands at point 6 -0.83333 0.83333 -0.83333

--

bravais-lattice index = 2
lattice parameter (a_0) = 9.3769 a.u.
unit-cell volume = 206.1199 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 3
kinetic-energy cut-off = 40.0000 Ry
charge density cut-off = 160.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)


celldm(1)= 9.37692 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) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )

reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )


Atoms inside the unit cell:

Cartesian axes

site n. atom mass positions (a_0 units)
1 Be 9.0122 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Al 26.9815 tau( 2) = ( -0.50000 0.50000 0.50000 )
3 B 10.8110 tau( 3) = ( -0.75000 0.75000 0.75000 )

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


G cutoff = 356.3529 ( 7119 G-vectors) FFT grid: ( 27, 27, 27)
number of k points= 216 gaussian broad. (Ry)= 0.0200 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0092593
k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0092593
k( 4) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0092593
k( 5) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0092593
k( 6) = ( -0.8333333 0.8333333 -0.8333333), wk = 0.0092593
k( 7) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593
k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593
k( 9) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0092593
k( 10) = ( -0.3333333 0.6666667 -0.3333333), wk = 0.0092593
k( 11) = ( -0.5000000 0.8333333 -0.5000000), wk = 0.0092593
k( 12) = ( -0.6666667 1.0000000 -0.6666667), wk = 0.0092593
k( 13) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593
k( 14) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0092593
k( 15) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0092593
.
.
.
.
k( 207) = ( -0.5000000 0.1666667 1.1666667), wk = 0.0092593
k( 208) = ( -0.6666667 0.3333333 1.0000000), wk = 0.0092593
k( 209) = ( -0.8333333 0.5000000 0.8333333), wk = 0.0092593
k( 210) = ( -1.0000000 0.6666667 0.6666667), wk = 0.0092593
k( 211) = ( 0.0000000 0.0000000 1.6666667), wk = 0.0092593
k( 212) = ( -0.1666667 0.1666667 1.5000000), wk = 0.0092593
k( 213) = ( -0.3333333 0.3333333 1.3333333), wk = 0.0092593
k( 214) = ( -0.5000000 0.5000000 1.1666667), wk = 0.0092593
k( 215) = ( -0.6666667 0.6666667 1.0000000), wk = 0.0092593
k( 216) = ( -0.8333333 0.8333333 0.8333333), wk = 0.0092593

PseudoPot. # 1 for Be read from file:
../pp/Be.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: dc17f449ce444631db0bf9f0382bcc14
Pseudo is Ultrasoft + core correction, Zval = 2.0
Generated using "atomic" code by A. Dal Corso v.6.5Max
Using radial grid of 1041 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Al read from file:
../pp/Al.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 72ec49060c2ed6caf868ea908b3b2b16
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.6.5Max
Using radial grid of 1135 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


PseudoPot. # 3 for B read from file:
../pp/B.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 7f03121023ee0c4e61116d133f045bd2
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.6.5Max
Using radial grid of 1059 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients

EPW : 3.47s CPU 3.53s WALL

EPW : 4.33s CPU 4.40s WALL

No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 6 x 6 x 6 electronic grid
-------------------------------------------------------------------

Spin CASE ( default = unpolarized )

Initializing Wannier90


Initial Wannier projections
( 0.00000 0.00000 0.00000) : l = 0 mr = 1
( 0.50000 0.50000 0.50000) : l = 1 mr = 1
( 0.50000 0.50000 0.50000) : l = 1 mr = 2
( 0.50000 0.50000 0.50000) : l = 1 mr = 3

- Number of bands is ( 4)
- Number of total bands is ( 4)
- Number of excluded bands is ( 0)
- 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 36 pools
1 of 6 on ionode

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine set_u_matrix (1):
|xaxis| < eps8
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine set_u_matrix (1):
xaxis and zaxis are not orthogonal!
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine set_u_matrix (1):
xaxis and zaxis are not orthogonal!
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine set_u_matrix (1):
xaxis and zaxis are not orthogonal!
.
.
.
stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine set_u_matrix (1):
xaxis and zaxis are not orthogonal!
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine set_u_matrix (1):
|xaxis| < eps8
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...


BeAlB.win

begin projections
Be:l=0
Al:l=1
B:l=0
end projections
num_wann = 4
iprint = 2
dis_win_min = -1000.000000000000
dis_win_max = 1000.000000000000
dis_froz_min = -4.011998622521
dis_froz_max = 8.800000000000
num_iter = 500
write_bvec = .true.
~


nscf

&control
calculation='nscf',
prefix='BeAlB',
pseudo_dir = '../pp/',
outdir='./',
tprnfor = .true.,
tstress = .true.,
etot_conv_thr = 1.0d-5
forc_conv_thr = 1.0d-4
/
&system
ibrav = 2,
a = 4.96205e+00
nat= 3,
ntyp = 3,
ecutwfc = 40
smearing = 'mp'
occupations = 'smearing'
degauss = 0.02
nbnd = 4
/
&electrons
diagonalization = 'david'
"nscf.in" 254L, 12041C

mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-9
/
ATOMIC_SPECIES
Be 9.01218 Be.pbe-n-rrkjus_psl.1.0.0.UPF
Al 26.98154 Al.pbe-n-rrkjus_psl.1.0.0.UPF
B 10.81100 B.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS {angstrom}
Be 0.000000 0.000000 0.000000
Al -2.481026 2.481026 2.481026
B -3.721538 3.721538 3.721538
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
.
.
.
0.83333333 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


Thanks.

[hlee]

Dear feng_lei2000:

Your error originates from the fact that you calculated 4 bands from nscf calculations, but you specified 5 projections for Wannierization.

From nscf.in

nbnd = 4

From epw1.in

proj(1) = 'Be:l=0'
proj(2) = 'Al:l=1'
proj(3) = 'B:l=0'

If you need to specify 5 projections, you have to remove the statement of "nbnd = 4" in nscf.in or increase the value of nbnd.
Also you have to know which one between the isolated band manifold and the entangled band manifold is suitable to your problem.
Please check the Wannier90 documents.

Sincerely,

H. Lee

[feng_lei2000]

Thank you, dear H.Lee. I'm sorry to trouble you again. I got in the same trouble again. 'end-of-file during read, unit 5, file /proc/15379/fd/0'
[@192 epw-4]# mpirun -np 36 epw.x -npool 36 < epw1.in > epw1.out
forrtl: severe (24): end-of-file during read, unit 5, file /proc/15379/fd/0
Image PC Routine Line Source
epw.x 0000000000FA3FBE Unknown Unknown Unknown
epw.x 0000000000FDC745 Unknown Unknown Unknown
epw.x 000000000042DB46 elphon_shuffle_wr 201 elphon_shuffle_wrap.f90
epw.x 0000000000407F8E MAIN__ 141 epw.f90
epw.x 000000000040731E Unknown Unknown Unknown
libc-2.17.so 00002B53865CE555 __libc_start_main Unknown Unknown
epw.x 0000000000407229 Unknown Unknown Unknown

[hlee]

Dear feng_lei2000:

Program EPW v.5.2.0 starts on 3Jan2005 at 4:51:21

Since you are using EPW v5.2, you should add the list of q points to the end of epw1.in ; please check the section of "Structure of the input data" at https://docs.epw-code.org/doc/Inputs52. ... input-data :

If you don't want to add the q-point list, you should use EPW v5.3 included in QE v6.6 or v5.3.1 included in QE v6.7; you can download the latter at https://gitlab.com/QEF/q-e/-/releases .

I would suggest you to use the recent version of EPW since it fixes several bugs or issues.

Sincerely,

H. Lee

[feng_lei2000]

dear H. Lee
I am very grateful for your rapid reply. I use QE6.7 to calculate but I also get into trouble after a long running. And there is no erro report in epw1.out and BeAlB.wout files.

[hlee]

Dear feng_lei2000:

Your error seems to be related to unphysical results of your calculation and I would suggest you to tune some parameters in your epw1.in .

(from epw1.out)

...
Size of allocated memory per pool: ~= 0.0128 Gb
iter ethr znormi deltai [meV]
1 5.207038E+06 1.004853E+00 -2.522360E+01
...
998 8.293020E-01 1.094389E+00 -5.746256E-89
999 4.773499E+01 1.094389E+00 -9.250537E-90
1000 9.737186E-01 1.094389E+00 -4.600189E-89

Your calculation was not converged up to 1000 iterations and the following two lines indicate that something wrong happens in your calculation.

(from epw1.out)

Estimated Allen-Dynes Tc = ************ K for muc = 0.16000

(from epw1.out)

Estimated BCS superconducting gap = ************ meV

Please check the tutorials, etc before performing the production run.

Sincerely,

H. Lee