Error in routine ktokpmq (1): is this a uniform k-mesh?
Posted: Wed Jan 04, 2023 4:42 am
I am new to EPW and trying to compute the electron-phonon interaction in delta-CsPbI3. The scf, nscf(bands), and ph calculations were successfully run using a uniform set of k and q points. 4*4*4.
However, when trying to run the epw to calculate the electron-phonon matrix elements, the following error message is encountered
The relevant input and output files are attached. The kpt.dat file contains the exact same kpoints as the nscf.in input file, all generated using the kmesh.pl script in wannier90 v3.1. Using qe 7.1 with EPW 5.5.
I am not sure which part of the calculation has not been done using a uniform grid, and any help will be appreciated.
###SCF input
&CONTROL
prefix = 'electron-phonon'
pseudo_dir = '/home/yl398/rds/hpc-work/pseudo/nc-sr-04_pbesol_standard_upf'
outdir = '/home/yl398/rds/hpc-work/tmp'
calculation = 'scf'
/
&SYSTEM
ibrav= 8
celldm(1) = 8.95251589
celldm(2) = 2.200166636
celldm(3) = 3.719940282
nat= 20
ntyp= 3
occupations = 'fixed'
ecutwfc = 60.0
input_dft = 'pbesol'
/
&ELECTRONS
/
ATOMIC_SPECIES
Cs 132.905 Cs.upf
Pb 207.2 Pb.upf
I 126.90447 I.upf
ATOMIC_POSITIONS (crystal)
Cs 0.7500000000 0.0807765469 0.6725244731
Cs 0.2500000000 0.9192234531 0.3274755269
Cs 0.7500000000 0.5807765469 0.8274755269
Cs 0.2500000000 0.4192234531 0.1725244731
Pb 0.2500000000 0.1612545201 0.9402021476
Pb 0.7500000000 0.8387454799 0.0597978524
Pb 0.2500000000 0.6612545201 0.5597978524
Pb 0.7500000000 0.3387454799 0.4402021476
I 0.7500000000 0.3405647361 0.0021768326
I 0.2500000000 0.6594352639 0.9978231674
I 0.7500000000 0.8405647361 0.4978231674
I 0.2500000000 0.1594352639 0.5021768326
I 0.2500000000 0.0320810612 0.1128308851
I 0.7500000000 0.9679189388 0.8871691149
I 0.2500000000 0.5320810612 0.3871691149
I 0.7500000000 0.4679189388 0.6128308851
I 0.2500000000 0.2984914374 0.7854993583
I 0.7500000000 0.7015085626 0.2145006417
I 0.2500000000 0.7984914374 0.7145006417
I 0.7500000000 0.2015085626 0.2854993583
K_POINTS automatic
4 4 4 0 0 0
### NSCF input
&CONTROL
prefix = 'electron-phonon'
pseudo_dir = '/home/yl398/rds/hpc-work/pseudo/nc-sr-04_pbesol_standard_upf'
outdir = '/home/yl398/rds/hpc-work/tmp'
calculation = 'bands'
/
&SYSTEM
ibrav= 8
celldm(1) = 8.95251589
celldm(2) = 2.200166636
celldm(3) = 3.719940282
nat= 20
ntyp= 3
occupations = 'fixed'
ecutwfc = 60.0
input_dft = 'pbesol'
nbnd = 112
/
&ELECTRONS
/
ATOMIC_SPECIES
Cs 132.905 Cs.upf
Pb 207.2 Pb.upf
I 126.90447 I.upf
ATOMIC_POSITIONS (crystal)
Cs 0.7500000000 0.0807765469 0.6725244731
Cs 0.2500000000 0.9192234531 0.3274755269
Cs 0.7500000000 0.5807765469 0.8274755269
Cs 0.2500000000 0.4192234531 0.1725244731
Pb 0.2500000000 0.1612545201 0.9402021476
Pb 0.7500000000 0.8387454799 0.0597978524
Pb 0.2500000000 0.6612545201 0.5597978524
Pb 0.7500000000 0.3387454799 0.4402021476
I 0.7500000000 0.3405647361 0.0021768326
I 0.2500000000 0.6594352639 0.9978231674
I 0.7500000000 0.8405647361 0.4978231674
I 0.2500000000 0.1594352639 0.5021768326
I 0.2500000000 0.0320810612 0.1128308851
I 0.7500000000 0.9679189388 0.8871691149
I 0.2500000000 0.5320810612 0.3871691149
I 0.7500000000 0.4679189388 0.6128308851
I 0.2500000000 0.2984914374 0.7854993583
I 0.7500000000 0.7015085626 0.2145006417
I 0.2500000000 0.7984914374 0.7145006417
I 0.7500000000 0.2015085626 0.2854993583
K_POINTS crystal
64
0.00000000 0.00000000 0.00000000 1.562500e-02
0.00000000 0.00000000 0.25000000 1.562500e-02
0.00000000 0.00000000 0.50000000 1.562500e-02
0.00000000 0.00000000 0.75000000 1.562500e-02
0.00000000 0.25000000 0.00000000 1.562500e-02
0.00000000 0.25000000 0.25000000 1.562500e-02
0.00000000 0.25000000 0.50000000 1.562500e-02
0.00000000 0.25000000 0.75000000 1.562500e-02
0.00000000 0.50000000 0.00000000 1.562500e-02
0.00000000 0.50000000 0.25000000 1.562500e-02
0.00000000 0.50000000 0.50000000 1.562500e-02
0.00000000 0.50000000 0.75000000 1.562500e-02
0.00000000 0.75000000 0.00000000 1.562500e-02
0.00000000 0.75000000 0.25000000 1.562500e-02
0.00000000 0.75000000 0.50000000 1.562500e-02
0.00000000 0.75000000 0.75000000 1.562500e-02
0.25000000 0.00000000 0.00000000 1.562500e-02
0.25000000 0.00000000 0.25000000 1.562500e-02
0.25000000 0.00000000 0.50000000 1.562500e-02
0.25000000 0.00000000 0.75000000 1.562500e-02
0.25000000 0.25000000 0.00000000 1.562500e-02
0.25000000 0.25000000 0.25000000 1.562500e-02
0.25000000 0.25000000 0.50000000 1.562500e-02
0.25000000 0.25000000 0.75000000 1.562500e-02
0.25000000 0.50000000 0.00000000 1.562500e-02
0.25000000 0.50000000 0.25000000 1.562500e-02
0.25000000 0.50000000 0.50000000 1.562500e-02
0.25000000 0.50000000 0.75000000 1.562500e-02
0.25000000 0.75000000 0.00000000 1.562500e-02
0.25000000 0.75000000 0.25000000 1.562500e-02
0.25000000 0.75000000 0.50000000 1.562500e-02
0.25000000 0.75000000 0.75000000 1.562500e-02
0.50000000 0.00000000 0.00000000 1.562500e-02
0.50000000 0.00000000 0.25000000 1.562500e-02
0.50000000 0.00000000 0.50000000 1.562500e-02
0.50000000 0.00000000 0.75000000 1.562500e-02
0.50000000 0.25000000 0.00000000 1.562500e-02
0.50000000 0.25000000 0.25000000 1.562500e-02
0.50000000 0.25000000 0.50000000 1.562500e-02
0.50000000 0.25000000 0.75000000 1.562500e-02
0.50000000 0.50000000 0.00000000 1.562500e-02
0.50000000 0.50000000 0.25000000 1.562500e-02
0.50000000 0.50000000 0.50000000 1.562500e-02
0.50000000 0.50000000 0.75000000 1.562500e-02
0.50000000 0.75000000 0.00000000 1.562500e-02
0.50000000 0.75000000 0.25000000 1.562500e-02
0.50000000 0.75000000 0.50000000 1.562500e-02
0.50000000 0.75000000 0.75000000 1.562500e-02
0.75000000 0.00000000 0.00000000 1.562500e-02
0.75000000 0.00000000 0.25000000 1.562500e-02
0.75000000 0.00000000 0.50000000 1.562500e-02
0.75000000 0.00000000 0.75000000 1.562500e-02
0.75000000 0.25000000 0.00000000 1.562500e-02
0.75000000 0.25000000 0.25000000 1.562500e-02
0.75000000 0.25000000 0.50000000 1.562500e-02
0.75000000 0.25000000 0.75000000 1.562500e-02
0.75000000 0.50000000 0.00000000 1.562500e-02
0.75000000 0.50000000 0.25000000 1.562500e-02
0.75000000 0.50000000 0.50000000 1.562500e-02
0.75000000 0.50000000 0.75000000 1.562500e-02
0.75000000 0.75000000 0.00000000 1.562500e-02
0.75000000 0.75000000 0.25000000 1.562500e-02
0.75000000 0.75000000 0.50000000 1.562500e-02
0.75000000 0.75000000 0.75000000 1.562500e-02
###ph.x input
Stibnite phonon at Gamma
&inputph
tr2_ph =1.0d-16
outdir ='/home/yl398/rds/hpc-work/tmp'
prefix ='electron-phonon'
fildyn ='electron-phonon.dyn'
fildvscf ='dvscf'
nq1=4
nq2=4
nq3=4
ldisp=.true.
recover = .true.
/
###EPW input
&inputepw
prefix = 'electron-phonon'
outdir = './save'
dvscf_dir = './save'
elph = .true.
epwwrite = .true.
epwread = .false.
wannierize = .true.
nbndsub = 52
num_iter = 500
dis_win_max = 10
bands_skipped = 'exclude_bands = 1-60'
dis_froz_max = 6
dis_froz_min = 4
vme = .false.
proj(1) = 'Pb:s;p'
proj(2) = 'I:p'
wannier_plot = .true.
band_plot = .true.
filkf = 'kpt.dat'
filqf = 'kpt.dat'
nk1 = 4
nk2 = 4
nk3 = 4
nq1 = 4
nq2 = 4
nq3 = 4
/
### EPW output
``:oss/
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+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
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S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.5 starts on 4Jan2023 at 4:21: 0
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), running on 448 processors
MPI processes distributed on 8 nodes
K-points division: npool = 448
178215 MiB available memory on the printing compute node when the environment starts
Reading input from epw.in
Title line not specified: using 'default'.
No temperature supplied. Setting temps(:) to 300 K.
Reading xml data from directory:
./save/electron-phonon.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBESOL
( 1 4 10 8 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 3369 3369 975 368629 368629 57523
Using Slab Decomposition
Message from routine divide_et_impera:
suboptimal parallelization: some nodes have no k-points
Reading collected, re-writing distributed wavefunctions
default
bravais-lattice index = 8
lattice parameter (a_0) = 8.9525 a.u.
unit-cell volume = 5872.5516 (a.u.)^3
number of atoms/cell = 20
number of atomic types = 3
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
Exchange-correlation= PBESOL
( 1 4 10 8 0 0 0)
celldm(1)= 8.95252 celldm(2)= 2.20017 celldm(3)= 3.71994
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( 0.0000 2.2002 0.0000 )
a(3) = ( 0.0000 0.0000 3.7199 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.0000 0.0000 )
b(2) = ( 0.0000 0.4545 0.0000 )
b(3) = ( 0.0000 0.0000 0.2688 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
1 Cs 132.9050 tau( 1) = ( 0.75000 0.17772 2.50175 )
2 Cs 132.9050 tau( 2) = ( 0.25000 2.02244 1.21819 )
3 Cs 132.9050 tau( 3) = ( 0.75000 1.27781 3.07816 )
4 Cs 132.9050 tau( 4) = ( 0.25000 0.92236 0.64178 )
5 Pb 207.2000 tau( 5) = ( 0.25000 0.35479 3.49750 )
6 Pb 207.2000 tau( 6) = ( 0.75000 1.84538 0.22244 )
7 Pb 207.2000 tau( 7) = ( 0.25000 1.45487 2.08241 )
8 Pb 207.2000 tau( 8) = ( 0.75000 0.74530 1.63753 )
9 I 126.9045 tau( 9) = ( 0.75000 0.74930 0.00810 )
10 I 126.9045 tau(10) = ( 0.25000 1.45087 3.71184 )
11 I 126.9045 tau(11) = ( 0.75000 1.84938 1.85187 )
12 I 126.9045 tau(12) = ( 0.25000 0.35078 1.86807 )
13 I 126.9045 tau(13) = ( 0.25000 0.07058 0.41972 )
14 I 126.9045 tau(14) = ( 0.75000 2.12958 3.30022 )
15 I 126.9045 tau(15) = ( 0.25000 1.17067 1.44025 )
16 I 126.9045 tau(16) = ( 0.75000 1.02950 2.27969 )
17 I 126.9045 tau(17) = ( 0.25000 0.65673 2.92201 )
18 I 126.9045 tau(18) = ( 0.75000 1.54344 0.79793 )
19 I 126.9045 tau(19) = ( 0.25000 1.75681 2.65790 )
20 I 126.9045 tau(20) = ( 0.75000 0.44335 1.06204 )
9 Sym.Ops. (with q -> -q+G )
G cutoff = 487.2386 ( 368629 G-vectors) FFT grid: ( 48,100,180)
number of k points= 64
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.0672054), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 0.1344108), wk = 0.0312500
k( 4) = ( 0.0000000 0.0000000 0.2016161), wk = 0.0312500
k( 5) = ( 0.0000000 0.1136278 0.0000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.1136278 0.0672054), wk = 0.0312500
k( 7) = ( 0.0000000 0.1136278 0.1344108), wk = 0.0312500
k( 8) = ( 0.0000000 0.1136278 0.2016161), wk = 0.0312500
k( 9) = ( 0.0000000 0.2272555 0.0000000), wk = 0.0312500
k( 10) = ( 0.0000000 0.2272555 0.0672054), wk = 0.0312500
k( 11) = ( 0.0000000 0.2272555 0.1344108), wk = 0.0312500
k( 12) = ( 0.0000000 0.2272555 0.2016161), wk = 0.0312500
k( 13) = ( 0.0000000 0.3408833 0.0000000), wk = 0.0312500
k( 14) = ( 0.0000000 0.3408833 0.0672054), wk = 0.0312500
k( 15) = ( 0.0000000 0.3408833 0.1344108), wk = 0.0312500
k( 16) = ( 0.0000000 0.3408833 0.2016161), wk = 0.0312500
k( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500
k( 18) = ( 0.2500000 0.0000000 0.0672054), wk = 0.0312500
k( 19) = ( 0.2500000 0.0000000 0.1344108), wk = 0.0312500
k( 20) = ( 0.2500000 0.0000000 0.2016161), wk = 0.0312500
k( 21) = ( 0.2500000 0.1136278 0.0000000), wk = 0.0312500
k( 22) = ( 0.2500000 0.1136278 0.0672054), wk = 0.0312500
k( 23) = ( 0.2500000 0.1136278 0.1344108), wk = 0.0312500
k( 24) = ( 0.2500000 0.1136278 0.2016161), wk = 0.0312500
k( 25) = ( 0.2500000 0.2272555 0.0000000), wk = 0.0312500
k( 26) = ( 0.2500000 0.2272555 0.0672054), wk = 0.0312500
k( 27) = ( 0.2500000 0.2272555 0.1344108), wk = 0.0312500
k( 28) = ( 0.2500000 0.2272555 0.2016161), wk = 0.0312500
k( 29) = ( 0.2500000 0.3408833 0.0000000), wk = 0.0312500
k( 30) = ( 0.2500000 0.3408833 0.0672054), wk = 0.0312500
k( 31) = ( 0.2500000 0.3408833 0.1344108), wk = 0.0312500
k( 32) = ( 0.2500000 0.3408833 0.2016161), wk = 0.0312500
k( 33) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0312500
k( 34) = ( 0.5000000 0.0000000 0.0672054), wk = 0.0312500
k( 35) = ( 0.5000000 0.0000000 0.1344108), wk = 0.0312500
k( 36) = ( 0.5000000 0.0000000 0.2016161), wk = 0.0312500
k( 37) = ( 0.5000000 0.1136278 0.0000000), wk = 0.0312500
k( 38) = ( 0.5000000 0.1136278 0.0672054), wk = 0.0312500
k( 39) = ( 0.5000000 0.1136278 0.1344108), wk = 0.0312500
k( 40) = ( 0.5000000 0.1136278 0.2016161), wk = 0.0312500
k( 41) = ( 0.5000000 0.2272555 0.0000000), wk = 0.0312500
k( 42) = ( 0.5000000 0.2272555 0.0672054), wk = 0.0312500
k( 43) = ( 0.5000000 0.2272555 0.1344108), wk = 0.0312500
k( 44) = ( 0.5000000 0.2272555 0.2016161), wk = 0.0312500
k( 45) = ( 0.5000000 0.3408833 0.0000000), wk = 0.0312500
k( 46) = ( 0.5000000 0.3408833 0.0672054), wk = 0.0312500
k( 47) = ( 0.5000000 0.3408833 0.1344108), wk = 0.0312500
k( 48) = ( 0.5000000 0.3408833 0.2016161), wk = 0.0312500
k( 49) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0312500
k( 50) = ( 0.7500000 0.0000000 0.0672054), wk = 0.0312500
k( 51) = ( 0.7500000 0.0000000 0.1344108), wk = 0.0312500
k( 52) = ( 0.7500000 0.0000000 0.2016161), wk = 0.0312500
k( 53) = ( 0.7500000 0.1136278 0.0000000), wk = 0.0312500
k( 54) = ( 0.7500000 0.1136278 0.0672054), wk = 0.0312500
k( 55) = ( 0.7500000 0.1136278 0.1344108), wk = 0.0312500
k( 56) = ( 0.7500000 0.1136278 0.2016161), wk = 0.0312500
k( 57) = ( 0.7500000 0.2272555 0.0000000), wk = 0.0312500
k( 58) = ( 0.7500000 0.2272555 0.0672054), wk = 0.0312500
k( 59) = ( 0.7500000 0.2272555 0.1344108), wk = 0.0312500
k( 60) = ( 0.7500000 0.2272555 0.2016161), wk = 0.0312500
k( 61) = ( 0.7500000 0.3408833 0.0000000), wk = 0.0312500
k( 62) = ( 0.7500000 0.3408833 0.0672054), wk = 0.0312500
k( 63) = ( 0.7500000 0.3408833 0.1344108), wk = 0.0312500
k( 64) = ( 0.7500000 0.3408833 0.2016161), wk = 0.0312500
PseudoPot. # 1 for Cs read from file:
/home/yl398/rds/hpc-work/pseudo/nc-sr-04_pbesol_standard_upf/Cs.upf
MD5 check sum: 9d2f2206a14dc5b3b3f3fbfae186bed4
Pseudo is Norm-conserving + core correction, Zval = 9.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 2384 points, 8 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(7) = 3
l(8) = 3
PseudoPot. # 2 for Pb read from file:
/home/yl398/rds/hpc-work/pseudo/nc-sr-04_pbesol_standard_upf/Pb.upf
MD5 check sum: d92dea44ea3e9d0586d22abbca733f25
Pseudo is Norm-conserving + core correction, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1678 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 3 for I read from file:
/home/yl398/rds/hpc-work/pseudo/nc-sr-04_pbesol_standard_upf/I.upf
MD5 check sum: 80ed5ceb2eb9c553cfb6760a299d9c5b
Pseudo is Norm-conserving + core correction, Zval = 7.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1182 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
EPW : 15.95s CPU 17.71s WALL
EPW : 28.17s CPU 30.00s WALL
-------------------------------------------------------------------
Wannierization on 4 x 4 x 4 electronic grid
-------------------------------------------------------------------
Spin CASE ( default = unpolarized )
Initializing Wannier90
Initial Wannier projections
( 0.25000 0.16125 0.94020) : l = 0 mr = 1
( 0.25000 0.16125 0.94020) : l = 1 mr = 1
( 0.25000 0.16125 0.94020) : l = 1 mr = 2
( 0.25000 0.16125 0.94020) : l = 1 mr = 3
( 0.75000 0.83875 0.05980) : l = 0 mr = 1
( 0.75000 0.83875 0.05980) : l = 1 mr = 1
( 0.75000 0.83875 0.05980) : l = 1 mr = 2
( 0.75000 0.83875 0.05980) : l = 1 mr = 3
( 0.25000 0.66125 0.55980) : l = 0 mr = 1
( 0.25000 0.66125 0.55980) : l = 1 mr = 1
( 0.25000 0.66125 0.55980) : l = 1 mr = 2
( 0.25000 0.66125 0.55980) : l = 1 mr = 3
( 0.75000 0.33875 0.44020) : l = 0 mr = 1
( 0.75000 0.33875 0.44020) : l = 1 mr = 1
( 0.75000 0.33875 0.44020) : l = 1 mr = 2
( 0.75000 0.33875 0.44020) : l = 1 mr = 3
( 0.75000 0.34056 0.00218) : l = 1 mr = 1
( 0.75000 0.34056 0.00218) : l = 1 mr = 2
( 0.75000 0.34056 0.00218) : l = 1 mr = 3
( 0.25000 0.65944 0.99782) : l = 1 mr = 1
( 0.25000 0.65944 0.99782) : l = 1 mr = 2
( 0.25000 0.65944 0.99782) : l = 1 mr = 3
( 0.75000 0.84056 0.49782) : l = 1 mr = 1
( 0.75000 0.84056 0.49782) : l = 1 mr = 2
( 0.75000 0.84056 0.49782) : l = 1 mr = 3
( 0.25000 0.15944 0.50218) : l = 1 mr = 1
( 0.25000 0.15944 0.50218) : l = 1 mr = 2
( 0.25000 0.15944 0.50218) : l = 1 mr = 3
( 0.25000 0.03208 0.11283) : l = 1 mr = 1
( 0.25000 0.03208 0.11283) : l = 1 mr = 2
( 0.25000 0.03208 0.11283) : l = 1 mr = 3
( 0.75000 0.96792 0.88717) : l = 1 mr = 1
( 0.75000 0.96792 0.88717) : l = 1 mr = 2
( 0.75000 0.96792 0.88717) : l = 1 mr = 3
( 0.25000 0.53208 0.38717) : l = 1 mr = 1
( 0.25000 0.53208 0.38717) : l = 1 mr = 2
( 0.25000 0.53208 0.38717) : l = 1 mr = 3
( 0.75000 0.46792 0.61283) : l = 1 mr = 1
( 0.75000 0.46792 0.61283) : l = 1 mr = 2
( 0.75000 0.46792 0.61283) : l = 1 mr = 3
( 0.25000 0.29849 0.78550) : l = 1 mr = 1
( 0.25000 0.29849 0.78550) : l = 1 mr = 2
( 0.25000 0.29849 0.78550) : l = 1 mr = 3
( 0.75000 0.70151 0.21450) : l = 1 mr = 1
( 0.75000 0.70151 0.21450) : l = 1 mr = 2
( 0.75000 0.70151 0.21450) : l = 1 mr = 3
( 0.25000 0.79849 0.71450) : l = 1 mr = 1
( 0.25000 0.79849 0.71450) : l = 1 mr = 2
( 0.25000 0.79849 0.71450) : l = 1 mr = 3
( 0.75000 0.20151 0.28550) : l = 1 mr = 1
( 0.75000 0.20151 0.28550) : l = 1 mr = 2
( 0.75000 0.20151 0.28550) : l = 1 mr = 3
- Number of bands is ( 52)
- Number of total bands is (112)
- Number of excluded bands is ( 60)
- Number of wannier functions is ( 52)
- All guiding functions are given
Reading data about k-point neighbours
- All neighbours are found
AMN
k points = 64 in 448 pools
1 of 1 on ionode
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ktokpmq (1):
is this a uniform k-mesh?
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ktokpmq (1):
is this a uniform k-mesh?
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
However, when trying to run the epw to calculate the electron-phonon matrix elements, the following error message is encountered
Code: Select all
Error in routine ktokpmq (1):
is this a uniform k-mesh?I am not sure which part of the calculation has not been done using a uniform grid, and any help will be appreciated.
###SCF input
&CONTROL
prefix = 'electron-phonon'
pseudo_dir = '/home/yl398/rds/hpc-work/pseudo/nc-sr-04_pbesol_standard_upf'
outdir = '/home/yl398/rds/hpc-work/tmp'
calculation = 'scf'
/
&SYSTEM
ibrav= 8
celldm(1) = 8.95251589
celldm(2) = 2.200166636
celldm(3) = 3.719940282
nat= 20
ntyp= 3
occupations = 'fixed'
ecutwfc = 60.0
input_dft = 'pbesol'
/
&ELECTRONS
/
ATOMIC_SPECIES
Cs 132.905 Cs.upf
Pb 207.2 Pb.upf
I 126.90447 I.upf
ATOMIC_POSITIONS (crystal)
Cs 0.7500000000 0.0807765469 0.6725244731
Cs 0.2500000000 0.9192234531 0.3274755269
Cs 0.7500000000 0.5807765469 0.8274755269
Cs 0.2500000000 0.4192234531 0.1725244731
Pb 0.2500000000 0.1612545201 0.9402021476
Pb 0.7500000000 0.8387454799 0.0597978524
Pb 0.2500000000 0.6612545201 0.5597978524
Pb 0.7500000000 0.3387454799 0.4402021476
I 0.7500000000 0.3405647361 0.0021768326
I 0.2500000000 0.6594352639 0.9978231674
I 0.7500000000 0.8405647361 0.4978231674
I 0.2500000000 0.1594352639 0.5021768326
I 0.2500000000 0.0320810612 0.1128308851
I 0.7500000000 0.9679189388 0.8871691149
I 0.2500000000 0.5320810612 0.3871691149
I 0.7500000000 0.4679189388 0.6128308851
I 0.2500000000 0.2984914374 0.7854993583
I 0.7500000000 0.7015085626 0.2145006417
I 0.2500000000 0.7984914374 0.7145006417
I 0.7500000000 0.2015085626 0.2854993583
K_POINTS automatic
4 4 4 0 0 0
### NSCF input
&CONTROL
prefix = 'electron-phonon'
pseudo_dir = '/home/yl398/rds/hpc-work/pseudo/nc-sr-04_pbesol_standard_upf'
outdir = '/home/yl398/rds/hpc-work/tmp'
calculation = 'bands'
/
&SYSTEM
ibrav= 8
celldm(1) = 8.95251589
celldm(2) = 2.200166636
celldm(3) = 3.719940282
nat= 20
ntyp= 3
occupations = 'fixed'
ecutwfc = 60.0
input_dft = 'pbesol'
nbnd = 112
/
&ELECTRONS
/
ATOMIC_SPECIES
Cs 132.905 Cs.upf
Pb 207.2 Pb.upf
I 126.90447 I.upf
ATOMIC_POSITIONS (crystal)
Cs 0.7500000000 0.0807765469 0.6725244731
Cs 0.2500000000 0.9192234531 0.3274755269
Cs 0.7500000000 0.5807765469 0.8274755269
Cs 0.2500000000 0.4192234531 0.1725244731
Pb 0.2500000000 0.1612545201 0.9402021476
Pb 0.7500000000 0.8387454799 0.0597978524
Pb 0.2500000000 0.6612545201 0.5597978524
Pb 0.7500000000 0.3387454799 0.4402021476
I 0.7500000000 0.3405647361 0.0021768326
I 0.2500000000 0.6594352639 0.9978231674
I 0.7500000000 0.8405647361 0.4978231674
I 0.2500000000 0.1594352639 0.5021768326
I 0.2500000000 0.0320810612 0.1128308851
I 0.7500000000 0.9679189388 0.8871691149
I 0.2500000000 0.5320810612 0.3871691149
I 0.7500000000 0.4679189388 0.6128308851
I 0.2500000000 0.2984914374 0.7854993583
I 0.7500000000 0.7015085626 0.2145006417
I 0.2500000000 0.7984914374 0.7145006417
I 0.7500000000 0.2015085626 0.2854993583
K_POINTS crystal
64
0.00000000 0.00000000 0.00000000 1.562500e-02
0.00000000 0.00000000 0.25000000 1.562500e-02
0.00000000 0.00000000 0.50000000 1.562500e-02
0.00000000 0.00000000 0.75000000 1.562500e-02
0.00000000 0.25000000 0.00000000 1.562500e-02
0.00000000 0.25000000 0.25000000 1.562500e-02
0.00000000 0.25000000 0.50000000 1.562500e-02
0.00000000 0.25000000 0.75000000 1.562500e-02
0.00000000 0.50000000 0.00000000 1.562500e-02
0.00000000 0.50000000 0.25000000 1.562500e-02
0.00000000 0.50000000 0.50000000 1.562500e-02
0.00000000 0.50000000 0.75000000 1.562500e-02
0.00000000 0.75000000 0.00000000 1.562500e-02
0.00000000 0.75000000 0.25000000 1.562500e-02
0.00000000 0.75000000 0.50000000 1.562500e-02
0.00000000 0.75000000 0.75000000 1.562500e-02
0.25000000 0.00000000 0.00000000 1.562500e-02
0.25000000 0.00000000 0.25000000 1.562500e-02
0.25000000 0.00000000 0.50000000 1.562500e-02
0.25000000 0.00000000 0.75000000 1.562500e-02
0.25000000 0.25000000 0.00000000 1.562500e-02
0.25000000 0.25000000 0.25000000 1.562500e-02
0.25000000 0.25000000 0.50000000 1.562500e-02
0.25000000 0.25000000 0.75000000 1.562500e-02
0.25000000 0.50000000 0.00000000 1.562500e-02
0.25000000 0.50000000 0.25000000 1.562500e-02
0.25000000 0.50000000 0.50000000 1.562500e-02
0.25000000 0.50000000 0.75000000 1.562500e-02
0.25000000 0.75000000 0.00000000 1.562500e-02
0.25000000 0.75000000 0.25000000 1.562500e-02
0.25000000 0.75000000 0.50000000 1.562500e-02
0.25000000 0.75000000 0.75000000 1.562500e-02
0.50000000 0.00000000 0.00000000 1.562500e-02
0.50000000 0.00000000 0.25000000 1.562500e-02
0.50000000 0.00000000 0.50000000 1.562500e-02
0.50000000 0.00000000 0.75000000 1.562500e-02
0.50000000 0.25000000 0.00000000 1.562500e-02
0.50000000 0.25000000 0.25000000 1.562500e-02
0.50000000 0.25000000 0.50000000 1.562500e-02
0.50000000 0.25000000 0.75000000 1.562500e-02
0.50000000 0.50000000 0.00000000 1.562500e-02
0.50000000 0.50000000 0.25000000 1.562500e-02
0.50000000 0.50000000 0.50000000 1.562500e-02
0.50000000 0.50000000 0.75000000 1.562500e-02
0.50000000 0.75000000 0.00000000 1.562500e-02
0.50000000 0.75000000 0.25000000 1.562500e-02
0.50000000 0.75000000 0.50000000 1.562500e-02
0.50000000 0.75000000 0.75000000 1.562500e-02
0.75000000 0.00000000 0.00000000 1.562500e-02
0.75000000 0.00000000 0.25000000 1.562500e-02
0.75000000 0.00000000 0.50000000 1.562500e-02
0.75000000 0.00000000 0.75000000 1.562500e-02
0.75000000 0.25000000 0.00000000 1.562500e-02
0.75000000 0.25000000 0.25000000 1.562500e-02
0.75000000 0.25000000 0.50000000 1.562500e-02
0.75000000 0.25000000 0.75000000 1.562500e-02
0.75000000 0.50000000 0.00000000 1.562500e-02
0.75000000 0.50000000 0.25000000 1.562500e-02
0.75000000 0.50000000 0.50000000 1.562500e-02
0.75000000 0.50000000 0.75000000 1.562500e-02
0.75000000 0.75000000 0.00000000 1.562500e-02
0.75000000 0.75000000 0.25000000 1.562500e-02
0.75000000 0.75000000 0.50000000 1.562500e-02
0.75000000 0.75000000 0.75000000 1.562500e-02
###ph.x input
Stibnite phonon at Gamma
&inputph
tr2_ph =1.0d-16
outdir ='/home/yl398/rds/hpc-work/tmp'
prefix ='electron-phonon'
fildyn ='electron-phonon.dyn'
fildvscf ='dvscf'
nq1=4
nq2=4
nq3=4
ldisp=.true.
recover = .true.
/
###EPW input
&inputepw
prefix = 'electron-phonon'
outdir = './save'
dvscf_dir = './save'
elph = .true.
epwwrite = .true.
epwread = .false.
wannierize = .true.
nbndsub = 52
num_iter = 500
dis_win_max = 10
bands_skipped = 'exclude_bands = 1-60'
dis_froz_max = 6
dis_froz_min = 4
vme = .false.
proj(1) = 'Pb:s;p'
proj(2) = 'I:p'
wannier_plot = .true.
band_plot = .true.
filkf = 'kpt.dat'
filqf = 'kpt.dat'
nk1 = 4
nk2 = 4
nk3 = 4
nq1 = 4
nq2 = 4
nq3 = 4
/
### EPW output
``: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.5.5 starts on 4Jan2023 at 4:21: 0
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), running on 448 processors
MPI processes distributed on 8 nodes
K-points division: npool = 448
178215 MiB available memory on the printing compute node when the environment starts
Reading input from epw.in
Title line not specified: using 'default'.
No temperature supplied. Setting temps(:) to 300 K.
Reading xml data from directory:
./save/electron-phonon.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBESOL
( 1 4 10 8 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 3369 3369 975 368629 368629 57523
Using Slab Decomposition
Message from routine divide_et_impera:
suboptimal parallelization: some nodes have no k-points
Reading collected, re-writing distributed wavefunctions
default
bravais-lattice index = 8
lattice parameter (a_0) = 8.9525 a.u.
unit-cell volume = 5872.5516 (a.u.)^3
number of atoms/cell = 20
number of atomic types = 3
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
Exchange-correlation= PBESOL
( 1 4 10 8 0 0 0)
celldm(1)= 8.95252 celldm(2)= 2.20017 celldm(3)= 3.71994
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( 0.0000 2.2002 0.0000 )
a(3) = ( 0.0000 0.0000 3.7199 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.0000 0.0000 )
b(2) = ( 0.0000 0.4545 0.0000 )
b(3) = ( 0.0000 0.0000 0.2688 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
1 Cs 132.9050 tau( 1) = ( 0.75000 0.17772 2.50175 )
2 Cs 132.9050 tau( 2) = ( 0.25000 2.02244 1.21819 )
3 Cs 132.9050 tau( 3) = ( 0.75000 1.27781 3.07816 )
4 Cs 132.9050 tau( 4) = ( 0.25000 0.92236 0.64178 )
5 Pb 207.2000 tau( 5) = ( 0.25000 0.35479 3.49750 )
6 Pb 207.2000 tau( 6) = ( 0.75000 1.84538 0.22244 )
7 Pb 207.2000 tau( 7) = ( 0.25000 1.45487 2.08241 )
8 Pb 207.2000 tau( 8) = ( 0.75000 0.74530 1.63753 )
9 I 126.9045 tau( 9) = ( 0.75000 0.74930 0.00810 )
10 I 126.9045 tau(10) = ( 0.25000 1.45087 3.71184 )
11 I 126.9045 tau(11) = ( 0.75000 1.84938 1.85187 )
12 I 126.9045 tau(12) = ( 0.25000 0.35078 1.86807 )
13 I 126.9045 tau(13) = ( 0.25000 0.07058 0.41972 )
14 I 126.9045 tau(14) = ( 0.75000 2.12958 3.30022 )
15 I 126.9045 tau(15) = ( 0.25000 1.17067 1.44025 )
16 I 126.9045 tau(16) = ( 0.75000 1.02950 2.27969 )
17 I 126.9045 tau(17) = ( 0.25000 0.65673 2.92201 )
18 I 126.9045 tau(18) = ( 0.75000 1.54344 0.79793 )
19 I 126.9045 tau(19) = ( 0.25000 1.75681 2.65790 )
20 I 126.9045 tau(20) = ( 0.75000 0.44335 1.06204 )
9 Sym.Ops. (with q -> -q+G )
G cutoff = 487.2386 ( 368629 G-vectors) FFT grid: ( 48,100,180)
number of k points= 64
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.0672054), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 0.1344108), wk = 0.0312500
k( 4) = ( 0.0000000 0.0000000 0.2016161), wk = 0.0312500
k( 5) = ( 0.0000000 0.1136278 0.0000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.1136278 0.0672054), wk = 0.0312500
k( 7) = ( 0.0000000 0.1136278 0.1344108), wk = 0.0312500
k( 8) = ( 0.0000000 0.1136278 0.2016161), wk = 0.0312500
k( 9) = ( 0.0000000 0.2272555 0.0000000), wk = 0.0312500
k( 10) = ( 0.0000000 0.2272555 0.0672054), wk = 0.0312500
k( 11) = ( 0.0000000 0.2272555 0.1344108), wk = 0.0312500
k( 12) = ( 0.0000000 0.2272555 0.2016161), wk = 0.0312500
k( 13) = ( 0.0000000 0.3408833 0.0000000), wk = 0.0312500
k( 14) = ( 0.0000000 0.3408833 0.0672054), wk = 0.0312500
k( 15) = ( 0.0000000 0.3408833 0.1344108), wk = 0.0312500
k( 16) = ( 0.0000000 0.3408833 0.2016161), wk = 0.0312500
k( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500
k( 18) = ( 0.2500000 0.0000000 0.0672054), wk = 0.0312500
k( 19) = ( 0.2500000 0.0000000 0.1344108), wk = 0.0312500
k( 20) = ( 0.2500000 0.0000000 0.2016161), wk = 0.0312500
k( 21) = ( 0.2500000 0.1136278 0.0000000), wk = 0.0312500
k( 22) = ( 0.2500000 0.1136278 0.0672054), wk = 0.0312500
k( 23) = ( 0.2500000 0.1136278 0.1344108), wk = 0.0312500
k( 24) = ( 0.2500000 0.1136278 0.2016161), wk = 0.0312500
k( 25) = ( 0.2500000 0.2272555 0.0000000), wk = 0.0312500
k( 26) = ( 0.2500000 0.2272555 0.0672054), wk = 0.0312500
k( 27) = ( 0.2500000 0.2272555 0.1344108), wk = 0.0312500
k( 28) = ( 0.2500000 0.2272555 0.2016161), wk = 0.0312500
k( 29) = ( 0.2500000 0.3408833 0.0000000), wk = 0.0312500
k( 30) = ( 0.2500000 0.3408833 0.0672054), wk = 0.0312500
k( 31) = ( 0.2500000 0.3408833 0.1344108), wk = 0.0312500
k( 32) = ( 0.2500000 0.3408833 0.2016161), wk = 0.0312500
k( 33) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0312500
k( 34) = ( 0.5000000 0.0000000 0.0672054), wk = 0.0312500
k( 35) = ( 0.5000000 0.0000000 0.1344108), wk = 0.0312500
k( 36) = ( 0.5000000 0.0000000 0.2016161), wk = 0.0312500
k( 37) = ( 0.5000000 0.1136278 0.0000000), wk = 0.0312500
k( 38) = ( 0.5000000 0.1136278 0.0672054), wk = 0.0312500
k( 39) = ( 0.5000000 0.1136278 0.1344108), wk = 0.0312500
k( 40) = ( 0.5000000 0.1136278 0.2016161), wk = 0.0312500
k( 41) = ( 0.5000000 0.2272555 0.0000000), wk = 0.0312500
k( 42) = ( 0.5000000 0.2272555 0.0672054), wk = 0.0312500
k( 43) = ( 0.5000000 0.2272555 0.1344108), wk = 0.0312500
k( 44) = ( 0.5000000 0.2272555 0.2016161), wk = 0.0312500
k( 45) = ( 0.5000000 0.3408833 0.0000000), wk = 0.0312500
k( 46) = ( 0.5000000 0.3408833 0.0672054), wk = 0.0312500
k( 47) = ( 0.5000000 0.3408833 0.1344108), wk = 0.0312500
k( 48) = ( 0.5000000 0.3408833 0.2016161), wk = 0.0312500
k( 49) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0312500
k( 50) = ( 0.7500000 0.0000000 0.0672054), wk = 0.0312500
k( 51) = ( 0.7500000 0.0000000 0.1344108), wk = 0.0312500
k( 52) = ( 0.7500000 0.0000000 0.2016161), wk = 0.0312500
k( 53) = ( 0.7500000 0.1136278 0.0000000), wk = 0.0312500
k( 54) = ( 0.7500000 0.1136278 0.0672054), wk = 0.0312500
k( 55) = ( 0.7500000 0.1136278 0.1344108), wk = 0.0312500
k( 56) = ( 0.7500000 0.1136278 0.2016161), wk = 0.0312500
k( 57) = ( 0.7500000 0.2272555 0.0000000), wk = 0.0312500
k( 58) = ( 0.7500000 0.2272555 0.0672054), wk = 0.0312500
k( 59) = ( 0.7500000 0.2272555 0.1344108), wk = 0.0312500
k( 60) = ( 0.7500000 0.2272555 0.2016161), wk = 0.0312500
k( 61) = ( 0.7500000 0.3408833 0.0000000), wk = 0.0312500
k( 62) = ( 0.7500000 0.3408833 0.0672054), wk = 0.0312500
k( 63) = ( 0.7500000 0.3408833 0.1344108), wk = 0.0312500
k( 64) = ( 0.7500000 0.3408833 0.2016161), wk = 0.0312500
PseudoPot. # 1 for Cs read from file:
/home/yl398/rds/hpc-work/pseudo/nc-sr-04_pbesol_standard_upf/Cs.upf
MD5 check sum: 9d2f2206a14dc5b3b3f3fbfae186bed4
Pseudo is Norm-conserving + core correction, Zval = 9.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 2384 points, 8 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(7) = 3
l(8) = 3
PseudoPot. # 2 for Pb read from file:
/home/yl398/rds/hpc-work/pseudo/nc-sr-04_pbesol_standard_upf/Pb.upf
MD5 check sum: d92dea44ea3e9d0586d22abbca733f25
Pseudo is Norm-conserving + core correction, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1678 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 3 for I read from file:
/home/yl398/rds/hpc-work/pseudo/nc-sr-04_pbesol_standard_upf/I.upf
MD5 check sum: 80ed5ceb2eb9c553cfb6760a299d9c5b
Pseudo is Norm-conserving + core correction, Zval = 7.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1182 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
EPW : 15.95s CPU 17.71s WALL
EPW : 28.17s CPU 30.00s WALL
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Wannierization on 4 x 4 x 4 electronic grid
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Spin CASE ( default = unpolarized )
Initializing Wannier90
Initial Wannier projections
( 0.25000 0.16125 0.94020) : l = 0 mr = 1
( 0.25000 0.16125 0.94020) : l = 1 mr = 1
( 0.25000 0.16125 0.94020) : l = 1 mr = 2
( 0.25000 0.16125 0.94020) : l = 1 mr = 3
( 0.75000 0.83875 0.05980) : l = 0 mr = 1
( 0.75000 0.83875 0.05980) : l = 1 mr = 1
( 0.75000 0.83875 0.05980) : l = 1 mr = 2
( 0.75000 0.83875 0.05980) : l = 1 mr = 3
( 0.25000 0.66125 0.55980) : l = 0 mr = 1
( 0.25000 0.66125 0.55980) : l = 1 mr = 1
( 0.25000 0.66125 0.55980) : l = 1 mr = 2
( 0.25000 0.66125 0.55980) : l = 1 mr = 3
( 0.75000 0.33875 0.44020) : l = 0 mr = 1
( 0.75000 0.33875 0.44020) : l = 1 mr = 1
( 0.75000 0.33875 0.44020) : l = 1 mr = 2
( 0.75000 0.33875 0.44020) : l = 1 mr = 3
( 0.75000 0.34056 0.00218) : l = 1 mr = 1
( 0.75000 0.34056 0.00218) : l = 1 mr = 2
( 0.75000 0.34056 0.00218) : l = 1 mr = 3
( 0.25000 0.65944 0.99782) : l = 1 mr = 1
( 0.25000 0.65944 0.99782) : l = 1 mr = 2
( 0.25000 0.65944 0.99782) : l = 1 mr = 3
( 0.75000 0.84056 0.49782) : l = 1 mr = 1
( 0.75000 0.84056 0.49782) : l = 1 mr = 2
( 0.75000 0.84056 0.49782) : l = 1 mr = 3
( 0.25000 0.15944 0.50218) : l = 1 mr = 1
( 0.25000 0.15944 0.50218) : l = 1 mr = 2
( 0.25000 0.15944 0.50218) : l = 1 mr = 3
( 0.25000 0.03208 0.11283) : l = 1 mr = 1
( 0.25000 0.03208 0.11283) : l = 1 mr = 2
( 0.25000 0.03208 0.11283) : l = 1 mr = 3
( 0.75000 0.96792 0.88717) : l = 1 mr = 1
( 0.75000 0.96792 0.88717) : l = 1 mr = 2
( 0.75000 0.96792 0.88717) : l = 1 mr = 3
( 0.25000 0.53208 0.38717) : l = 1 mr = 1
( 0.25000 0.53208 0.38717) : l = 1 mr = 2
( 0.25000 0.53208 0.38717) : l = 1 mr = 3
( 0.75000 0.46792 0.61283) : l = 1 mr = 1
( 0.75000 0.46792 0.61283) : l = 1 mr = 2
( 0.75000 0.46792 0.61283) : l = 1 mr = 3
( 0.25000 0.29849 0.78550) : l = 1 mr = 1
( 0.25000 0.29849 0.78550) : l = 1 mr = 2
( 0.25000 0.29849 0.78550) : l = 1 mr = 3
( 0.75000 0.70151 0.21450) : l = 1 mr = 1
( 0.75000 0.70151 0.21450) : l = 1 mr = 2
( 0.75000 0.70151 0.21450) : l = 1 mr = 3
( 0.25000 0.79849 0.71450) : l = 1 mr = 1
( 0.25000 0.79849 0.71450) : l = 1 mr = 2
( 0.25000 0.79849 0.71450) : l = 1 mr = 3
( 0.75000 0.20151 0.28550) : l = 1 mr = 1
( 0.75000 0.20151 0.28550) : l = 1 mr = 2
( 0.75000 0.20151 0.28550) : l = 1 mr = 3
- Number of bands is ( 52)
- Number of total bands is (112)
- Number of excluded bands is ( 60)
- Number of wannier functions is ( 52)
- All guiding functions are given
Reading data about k-point neighbours
- All neighbours are found
AMN
k points = 64 in 448 pools
1 of 1 on ionode
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ktokpmq (1):
is this a uniform k-mesh?
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stopping ...
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Error in routine ktokpmq (1):
is this a uniform k-mesh?
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stopping ...