Running epw with specfun_pl

[choi90]

I wanted to calculate epw with specfun_pl =.true. and plselfen =.true., but the spectra didn't come out.

When I calculate the epw with specfun_el =.true. and elselfen =.true., I could get "specfun.elself.20.000K" and "specfun_sup.elself.20.000K".

But it didn't work with "pl" with same other inputs + "nel", "epsiHEG", "meff".

Could you tell me if there is something I missed?

I write down the input file and bottom part of output file below.

thank you.

-Byoungki Choi

-------------------
--
&inputepw
prefix = 'tis2'
outdir = './out/'

elph = .false.
!kmaps = .false.
epbwrite = .false.
epbread = .false.

epwwrite = .true.
epwread = .false.

wannierize = .true.
nbndsub = 16
auto_projections = .true.
scdm_proj = .true.

num_iter = 200
iprint = 2
dis_win_min = 0
dis_froz_max= 30
dis_win_max = 5
wdata(1) = 'num_print_cycles = 100'

nel = 0.01
epsiHEG = 0.25
meff = 12

elecselfen = .false.
plselfen = .true.
phonselfen = .false.
a2f = .false.
band_plot = .true.

fsthick = 1
temps = 20.0
degaussw = 0.01

specfun_pl = .true.
wmax_specfun = 0.2
wmin_specfun = -1.0
nw_specfun = 100

efermi_read = .true.
fermi_energy= 6.2506

! dvscf_dir = '../phonons_e012/save'
filkf = 'meshes/path_KMK.dat'
! filqf = '.meshes/cauchy-grid'
! nqf1 = 48
! nqf2 = 48
! nqf3 = 48
nk1 = 8
nk2 = 8
nk3 = 8
! nq1 = 4
! nq2 = 4
! nq3 = 4
/

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


end of the .out file

------------------
-------------------------------------------------------------------
WANNIER : 37.17s CPU 39.58s WALL ( 1 calls)
-------------------------------------------------------------------

Unfolding on the coarse grid

INITIALIZATION:

set_drhoc : 1.95s CPU 1.95s WALL ( 1 calls)
init_vloc : 0.29s CPU 0.29s WALL ( 1 calls)
init_us_1 : 0.58s CPU 0.58s WALL ( 1 calls)



Electron-Phonon interpolation



Total program execution
EPW : 43.36s CPU 46.36s WALL

===============================================================================
The functionality-dependent EPW.bib file was created with suggested citations.
Please consider citing the papers listed in EPW.bib.
===============================================================================

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

[hlee]

Dear Byoungki Choi:

As you can see from the the following lines
( https://gitlab.com/QEF/q-e/-/blob/devel ... .f90#L1611
https://gitlab.com/QEF/q-e/-/blob/devel ... .f90#L1615 ),
you need to set the input flag of vme to 'dipole' to enable the calculation of electron-plasmon self-energy or spectral function; vme is 'wannier' in default.

Sincerely,

H. Lee

[choi90]

Dear Lee,

Sorry, I just added "vme='dipole'" in the previous input file and run the epw, but I could not get a spectra data.
And the output file is the same as without vme flag.

[hlee]

Dear Byoungki Choi:

Could you provide me with the full output of EPW?
Also I would like to see your updated input of EPW again.

Sincerely,

H. Lee

[choi90]

Dear Lee,

Here is my updated input script, just same as before but "vme = 'dipole'" is included.

----------------------------------------------------------------------------
--
&inputepw
prefix = 'tis2'
outdir = './out/'

elph = .false.
!kmaps = .false.
epbwrite = .false.
epbread = .false.

epwwrite = .true.
epwread = .false.

wannierize = .true.
nbndsub = 16
auto_projections = .true.
scdm_proj = .true.

num_iter = 200
iprint = 2
dis_win_min = 0
dis_froz_max= 30
dis_win_max = 5
wdata(1) = 'num_print_cycles = 100'

nel = 0.01
epsiHEG = 0.25
meff = 12

elecselfen = .false.
plselfen = .true.

vme = 'dipole'

phonselfen = .false.
a2f = .false.
band_plot = .true.

fsthick = 1
temps = 20.0
degaussw = 0.01

specfun_pl = .true.
wmax_specfun = 0.2
wmin_specfun = -1.0
nw_specfun = 100

efermi_read = .true.
fermi_energy= 6.2506

! dvscf_dir = '../phonons_e012/save'
filkf = 'meshes/path_KMK.dat'
! filqf = '.meshes/cauchy-grid'
! nqf1 = 48
! nqf2 = 48
! nqf3 = 48
nk1 = 8
nk2 = 8
nk3 = 8
! nq1 = 4
! nq2 = 4
! nq3 = 4
/

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

here is full output of EPW

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

``: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.5.7 starts on 5Apr2023 at 1:23:37

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 30 processors

MPI processes distributed on 1 nodes
K-points division: npool = 30
351480 MiB available memory on the printing compute node when the environment starts

Reading input from epw1.in

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:

./out/tis2.save/
file Ti.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3D renormalized
file S.pbesol-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S renormalized

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 1417 559 211 83729 21147 5117

Using Slab Decomposition

Reading collected, re-writing distributed wavefunctions

--

bravais-lattice index = 0
lattice parameter (a_0) = 6.4002 a.u.
unit-cell volume = 442.5383 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
kinetic-energy cut-off = 50.0000 Ry
charge density cut-off = 500.0000 Ry
Exchange-correlation= PBESOL
( 1 4 10 8 0 0 0)


celldm(1)= 6.40017 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) = ( 1.0000 0.0000 0.0000 )
a(2) = ( -0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 1.9492 )

reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.5774 0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 0.0000 0.5130 )


Atoms inside the unit cell:

Cartesian axes

site n. atom mass positions (a_0 units)
1 Ti 47.8670 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 S 32.0650 tau( 2) = ( -0.00000 0.57735 0.41960 )
3 S 32.0650 tau( 3) = ( 0.50000 0.28868 1.52955 )

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


G cutoff = 518.7922 ( 83729 G-vectors) FFT grid: ( 45, 45, 90)
G cutoff = 207.5169 ( 21147 G-vectors) smooth grid: ( 30, 30, 30)
number of k points= 512 gaussian broad. (Ry)= 0.0100 ngauss = -1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
k( 2) = ( 0.0000000 0.0000000 0.0641305), wk = 0.0039062
k( 3) = ( 0.0000000 0.0000000 0.1282610), wk = 0.0039062
k( 4) = ( 0.0000000 0.0000000 0.1923915), wk = 0.0039062
k( 5) = ( 0.0000000 0.0000000 0.2565220), wk = 0.0039062
k( 6) = ( 0.0000000 0.0000000 0.3206525), wk = 0.0039062
k( 7) = ( 0.0000000 0.0000000 0.3847830), wk = 0.0039062
k( 8) = ( 0.0000000 0.0000000 0.4489134), wk = 0.0039062
k( 9) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0039062
k( 10) = ( 0.0000000 0.1443376 0.0641305), wk = 0.0039062
k( 11) = ( 0.0000000 0.1443376 0.1282610), wk = 0.0039062
k( 12) = ( 0.0000000 0.1443376 0.1923915), wk = 0.0039062
k( 13) = ( 0.0000000 0.1443376 0.2565220), wk = 0.0039062
k( 14) = ( 0.0000000 0.1443376 0.3206525), wk = 0.0039062
k( 15) = ( 0.0000000 0.1443376 0.3847830), wk = 0.0039062
k( 16) = ( 0.0000000 0.1443376 0.4489134), wk = 0.0039062
k( 17) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0039062
k( 18) = ( 0.0000000 0.2886751 0.0641305), wk = 0.0039062
k( 19) = ( 0.0000000 0.2886751 0.1282610), wk = 0.0039062
k( 20) = ( 0.0000000 0.2886751 0.1923915), wk = 0.0039062
k( 21) = ( 0.0000000 0.2886751 0.2565220), wk = 0.0039062
k( 22) = ( 0.0000000 0.2886751 0.3206525), wk = 0.0039062
k( 23) = ( 0.0000000 0.2886751 0.3847830), wk = 0.0039062
k( 24) = ( 0.0000000 0.2886751 0.4489134), wk = 0.0039062
k( 25) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0039062
k( 26) = ( 0.0000000 0.4330127 0.0641305), wk = 0.0039062
k( 27) = ( 0.0000000 0.4330127 0.1282610), wk = 0.0039062
k( 28) = ( 0.0000000 0.4330127 0.1923915), wk = 0.0039062
k( 29) = ( 0.0000000 0.4330127 0.2565220), wk = 0.0039062
k( 30) = ( 0.0000000 0.4330127 0.3206525), wk = 0.0039062
k( 31) = ( 0.0000000 0.4330127 0.3847830), wk = 0.0039062
k( 32) = ( 0.0000000 0.4330127 0.4489134), wk = 0.0039062
k( 33) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0039062
k( 34) = ( 0.0000000 0.5773503 0.0641305), wk = 0.0039062
k( 35) = ( 0.0000000 0.5773503 0.1282610), wk = 0.0039062
k( 36) = ( 0.0000000 0.5773503 0.1923915), wk = 0.0039062
k( 37) = ( 0.0000000 0.5773503 0.2565220), wk = 0.0039062
k( 38) = ( 0.0000000 0.5773503 0.3206525), wk = 0.0039062
k( 39) = ( 0.0000000 0.5773503 0.3847830), wk = 0.0039062
k( 40) = ( 0.0000000 0.5773503 0.4489134), wk = 0.0039062
k( 41) = ( 0.0000000 0.7216878 0.0000000), wk = 0.0039062
k( 42) = ( 0.0000000 0.7216878 0.0641305), wk = 0.0039062
k( 43) = ( 0.0000000 0.7216878 0.1282610), wk = 0.0039062
k( 44) = ( 0.0000000 0.7216878 0.1923915), wk = 0.0039062
k( 45) = ( 0.0000000 0.7216878 0.2565220), wk = 0.0039062
k( 46) = ( 0.0000000 0.7216878 0.3206525), wk = 0.0039062
k( 47) = ( 0.0000000 0.7216878 0.3847830), wk = 0.0039062
k( 48) = ( 0.0000000 0.7216878 0.4489134), wk = 0.0039062
k( 49) = ( 0.0000000 0.8660254 0.0000000), wk = 0.0039062
k( 50) = ( 0.0000000 0.8660254 0.0641305), wk = 0.0039062
k( 51) = ( 0.0000000 0.8660254 0.1282610), wk = 0.0039062
k( 52) = ( 0.0000000 0.8660254 0.1923915), wk = 0.0039062
k( 53) = ( 0.0000000 0.8660254 0.2565220), wk = 0.0039062
k( 54) = ( 0.0000000 0.8660254 0.3206525), wk = 0.0039062
k( 55) = ( 0.0000000 0.8660254 0.3847830), wk = 0.0039062
k( 56) = ( 0.0000000 0.8660254 0.4489134), wk = 0.0039062
k( 57) = ( 0.0000000 1.0103630 0.0000000), wk = 0.0039062
k( 58) = ( 0.0000000 1.0103630 0.0641305), wk = 0.0039062
k( 59) = ( 0.0000000 1.0103630 0.1282610), wk = 0.0039062
k( 60) = ( 0.0000000 1.0103630 0.1923915), wk = 0.0039062
k( 61) = ( 0.0000000 1.0103630 0.2565220), wk = 0.0039062
k( 62) = ( 0.0000000 1.0103630 0.3206525), wk = 0.0039062
k( 63) = ( 0.0000000 1.0103630 0.3847830), wk = 0.0039062
k( 64) = ( 0.0000000 1.0103630 0.4489134), wk = 0.0039062
k( 65) = ( 0.1250000 0.0721688 0.0000000), wk = 0.0039062
k( 66) = ( 0.1250000 0.0721688 0.0641305), wk = 0.0039062
k( 67) = ( 0.1250000 0.0721688 0.1282610), wk = 0.0039062
k( 68) = ( 0.1250000 0.0721688 0.1923915), wk = 0.0039062
k( 69) = ( 0.1250000 0.0721688 0.2565220), wk = 0.0039062
k( 70) = ( 0.1250000 0.0721688 0.3206525), wk = 0.0039062
k( 71) = ( 0.1250000 0.0721688 0.3847830), wk = 0.0039062
k( 72) = ( 0.1250000 0.0721688 0.4489134), wk = 0.0039062
k( 73) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0039062
k( 74) = ( 0.1250000 0.2165064 0.0641305), wk = 0.0039062
k( 75) = ( 0.1250000 0.2165064 0.1282610), wk = 0.0039062
k( 76) = ( 0.1250000 0.2165064 0.1923915), wk = 0.0039062
k( 77) = ( 0.1250000 0.2165064 0.2565220), wk = 0.0039062
k( 78) = ( 0.1250000 0.2165064 0.3206525), wk = 0.0039062
k( 79) = ( 0.1250000 0.2165064 0.3847830), wk = 0.0039062
k( 80) = ( 0.1250000 0.2165064 0.4489134), wk = 0.0039062
k( 81) = ( 0.1250000 0.3608439 0.0000000), wk = 0.0039062
k( 82) = ( 0.1250000 0.3608439 0.0641305), wk = 0.0039062
k( 83) = ( 0.1250000 0.3608439 0.1282610), wk = 0.0039062
k( 84) = ( 0.1250000 0.3608439 0.1923915), wk = 0.0039062
k( 85) = ( 0.1250000 0.3608439 0.2565220), wk = 0.0039062
k( 86) = ( 0.1250000 0.3608439 0.3206525), wk = 0.0039062
k( 87) = ( 0.1250000 0.3608439 0.3847830), wk = 0.0039062
k( 88) = ( 0.1250000 0.3608439 0.4489134), wk = 0.0039062
k( 89) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0039062
k( 90) = ( 0.1250000 0.5051815 0.0641305), wk = 0.0039062
k( 91) = ( 0.1250000 0.5051815 0.1282610), wk = 0.0039062
k( 92) = ( 0.1250000 0.5051815 0.1923915), wk = 0.0039062
k( 93) = ( 0.1250000 0.5051815 0.2565220), wk = 0.0039062
k( 94) = ( 0.1250000 0.5051815 0.3206525), wk = 0.0039062
k( 95) = ( 0.1250000 0.5051815 0.3847830), wk = 0.0039062
k( 96) = ( 0.1250000 0.5051815 0.4489134), wk = 0.0039062
k( 97) = ( 0.1250000 0.6495191 0.0000000), wk = 0.0039062
k( 98) = ( 0.1250000 0.6495191 0.0641305), wk = 0.0039062
k( 99) = ( 0.1250000 0.6495191 0.1282610), wk = 0.0039062
k( 100) = ( 0.1250000 0.6495191 0.1923915), wk = 0.0039062
k( 101) = ( 0.1250000 0.6495191 0.2565220), wk = 0.0039062
k( 102) = ( 0.1250000 0.6495191 0.3206525), wk = 0.0039062
k( 103) = ( 0.1250000 0.6495191 0.3847830), wk = 0.0039062
k( 104) = ( 0.1250000 0.6495191 0.4489134), wk = 0.0039062
k( 105) = ( 0.1250000 0.7938566 0.0000000), wk = 0.0039062
k( 106) = ( 0.1250000 0.7938566 0.0641305), wk = 0.0039062
k( 107) = ( 0.1250000 0.7938566 0.1282610), wk = 0.0039062
k( 108) = ( 0.1250000 0.7938566 0.1923915), wk = 0.0039062
k( 109) = ( 0.1250000 0.7938566 0.2565220), wk = 0.0039062
k( 110) = ( 0.1250000 0.7938566 0.3206525), wk = 0.0039062
k( 111) = ( 0.1250000 0.7938566 0.3847830), wk = 0.0039062
k( 112) = ( 0.1250000 0.7938566 0.4489134), wk = 0.0039062
k( 113) = ( 0.1250000 0.9381942 0.0000000), wk = 0.0039062
k( 114) = ( 0.1250000 0.9381942 0.0641305), wk = 0.0039062
k( 115) = ( 0.1250000 0.9381942 0.1282610), wk = 0.0039062
k( 116) = ( 0.1250000 0.9381942 0.1923915), wk = 0.0039062
k( 117) = ( 0.1250000 0.9381942 0.2565220), wk = 0.0039062
k( 118) = ( 0.1250000 0.9381942 0.3206525), wk = 0.0039062
k( 119) = ( 0.1250000 0.9381942 0.3847830), wk = 0.0039062
k( 120) = ( 0.1250000 0.9381942 0.4489134), wk = 0.0039062
k( 121) = ( 0.1250000 1.0825318 0.0000000), wk = 0.0039062
k( 122) = ( 0.1250000 1.0825318 0.0641305), wk = 0.0039062
k( 123) = ( 0.1250000 1.0825318 0.1282610), wk = 0.0039062
k( 124) = ( 0.1250000 1.0825318 0.1923915), wk = 0.0039062
k( 125) = ( 0.1250000 1.0825318 0.2565220), wk = 0.0039062
k( 126) = ( 0.1250000 1.0825318 0.3206525), wk = 0.0039062
k( 127) = ( 0.1250000 1.0825318 0.3847830), wk = 0.0039062
k( 128) = ( 0.1250000 1.0825318 0.4489134), wk = 0.0039062
k( 129) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0039062
k( 130) = ( 0.2500000 0.1443376 0.0641305), wk = 0.0039062
k( 131) = ( 0.2500000 0.1443376 0.1282610), wk = 0.0039062
k( 132) = ( 0.2500000 0.1443376 0.1923915), wk = 0.0039062
k( 133) = ( 0.2500000 0.1443376 0.2565220), wk = 0.0039062
k( 134) = ( 0.2500000 0.1443376 0.3206525), wk = 0.0039062
k( 135) = ( 0.2500000 0.1443376 0.3847830), wk = 0.0039062
k( 136) = ( 0.2500000 0.1443376 0.4489134), wk = 0.0039062
k( 137) = ( 0.2500000 0.2886751 0.0000000), wk = 0.0039062
k( 138) = ( 0.2500000 0.2886751 0.0641305), wk = 0.0039062
k( 139) = ( 0.2500000 0.2886751 0.1282610), wk = 0.0039062
k( 140) = ( 0.2500000 0.2886751 0.1923915), wk = 0.0039062
k( 141) = ( 0.2500000 0.2886751 0.2565220), wk = 0.0039062
k( 142) = ( 0.2500000 0.2886751 0.3206525), wk = 0.0039062
k( 143) = ( 0.2500000 0.2886751 0.3847830), wk = 0.0039062
k( 144) = ( 0.2500000 0.2886751 0.4489134), wk = 0.0039062
k( 145) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0039062
k( 146) = ( 0.2500000 0.4330127 0.0641305), wk = 0.0039062
k( 147) = ( 0.2500000 0.4330127 0.1282610), wk = 0.0039062
k( 148) = ( 0.2500000 0.4330127 0.1923915), wk = 0.0039062
k( 149) = ( 0.2500000 0.4330127 0.2565220), wk = 0.0039062
k( 150) = ( 0.2500000 0.4330127 0.3206525), wk = 0.0039062
k( 151) = ( 0.2500000 0.4330127 0.3847830), wk = 0.0039062
k( 152) = ( 0.2500000 0.4330127 0.4489134), wk = 0.0039062
k( 153) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0039062
k( 154) = ( 0.2500000 0.5773503 0.0641305), wk = 0.0039062
k( 155) = ( 0.2500000 0.5773503 0.1282610), wk = 0.0039062
k( 156) = ( 0.2500000 0.5773503 0.1923915), wk = 0.0039062
k( 157) = ( 0.2500000 0.5773503 0.2565220), wk = 0.0039062
k( 158) = ( 0.2500000 0.5773503 0.3206525), wk = 0.0039062
k( 159) = ( 0.2500000 0.5773503 0.3847830), wk = 0.0039062
k( 160) = ( 0.2500000 0.5773503 0.4489134), wk = 0.0039062
k( 161) = ( 0.2500000 0.7216878 0.0000000), wk = 0.0039062
k( 162) = ( 0.2500000 0.7216878 0.0641305), wk = 0.0039062
k( 163) = ( 0.2500000 0.7216878 0.1282610), wk = 0.0039062
k( 164) = ( 0.2500000 0.7216878 0.1923915), wk = 0.0039062
k( 165) = ( 0.2500000 0.7216878 0.2565220), wk = 0.0039062
k( 166) = ( 0.2500000 0.7216878 0.3206525), wk = 0.0039062
k( 167) = ( 0.2500000 0.7216878 0.3847830), wk = 0.0039062
k( 168) = ( 0.2500000 0.7216878 0.4489134), wk = 0.0039062
k( 169) = ( 0.2500000 0.8660254 0.0000000), wk = 0.0039062
k( 170) = ( 0.2500000 0.8660254 0.0641305), wk = 0.0039062
k( 171) = ( 0.2500000 0.8660254 0.1282610), wk = 0.0039062
k( 172) = ( 0.2500000 0.8660254 0.1923915), wk = 0.0039062
k( 173) = ( 0.2500000 0.8660254 0.2565220), wk = 0.0039062
k( 174) = ( 0.2500000 0.8660254 0.3206525), wk = 0.0039062
k( 175) = ( 0.2500000 0.8660254 0.3847830), wk = 0.0039062
k( 176) = ( 0.2500000 0.8660254 0.4489134), wk = 0.0039062
k( 177) = ( 0.2500000 1.0103630 0.0000000), wk = 0.0039062
k( 178) = ( 0.2500000 1.0103630 0.0641305), wk = 0.0039062
k( 179) = ( 0.2500000 1.0103630 0.1282610), wk = 0.0039062
k( 180) = ( 0.2500000 1.0103630 0.1923915), wk = 0.0039062
k( 181) = ( 0.2500000 1.0103630 0.2565220), wk = 0.0039062
k( 182) = ( 0.2500000 1.0103630 0.3206525), wk = 0.0039062
k( 183) = ( 0.2500000 1.0103630 0.3847830), wk = 0.0039062
k( 184) = ( 0.2500000 1.0103630 0.4489134), wk = 0.0039062
k( 185) = ( 0.2500000 1.1547005 0.0000000), wk = 0.0039062
k( 186) = ( 0.2500000 1.1547005 0.0641305), wk = 0.0039062
k( 187) = ( 0.2500000 1.1547005 0.1282610), wk = 0.0039062
k( 188) = ( 0.2500000 1.1547005 0.1923915), wk = 0.0039062
k( 189) = ( 0.2500000 1.1547005 0.2565220), wk = 0.0039062
k( 190) = ( 0.2500000 1.1547005 0.3206525), wk = 0.0039062
k( 191) = ( 0.2500000 1.1547005 0.3847830), wk = 0.0039062
k( 192) = ( 0.2500000 1.1547005 0.4489134), wk = 0.0039062
k( 193) = ( 0.3750000 0.2165064 0.0000000), wk = 0.0039062
k( 194) = ( 0.3750000 0.2165064 0.0641305), wk = 0.0039062
k( 195) = ( 0.3750000 0.2165064 0.1282610), wk = 0.0039062
k( 196) = ( 0.3750000 0.2165064 0.1923915), wk = 0.0039062
k( 197) = ( 0.3750000 0.2165064 0.2565220), wk = 0.0039062
k( 198) = ( 0.3750000 0.2165064 0.3206525), wk = 0.0039062
k( 199) = ( 0.3750000 0.2165064 0.3847830), wk = 0.0039062
k( 200) = ( 0.3750000 0.2165064 0.4489134), wk = 0.0039062
k( 201) = ( 0.3750000 0.3608439 0.0000000), wk = 0.0039062
k( 202) = ( 0.3750000 0.3608439 0.0641305), wk = 0.0039062
k( 203) = ( 0.3750000 0.3608439 0.1282610), wk = 0.0039062
k( 204) = ( 0.3750000 0.3608439 0.1923915), wk = 0.0039062
k( 205) = ( 0.3750000 0.3608439 0.2565220), wk = 0.0039062
k( 206) = ( 0.3750000 0.3608439 0.3206525), wk = 0.0039062
k( 207) = ( 0.3750000 0.3608439 0.3847830), wk = 0.0039062
k( 208) = ( 0.3750000 0.3608439 0.4489134), wk = 0.0039062
k( 209) = ( 0.3750000 0.5051815 0.0000000), wk = 0.0039062
k( 210) = ( 0.3750000 0.5051815 0.0641305), wk = 0.0039062
k( 211) = ( 0.3750000 0.5051815 0.1282610), wk = 0.0039062
k( 212) = ( 0.3750000 0.5051815 0.1923915), wk = 0.0039062
k( 213) = ( 0.3750000 0.5051815 0.2565220), wk = 0.0039062
k( 214) = ( 0.3750000 0.5051815 0.3206525), wk = 0.0039062
k( 215) = ( 0.3750000 0.5051815 0.3847830), wk = 0.0039062
k( 216) = ( 0.3750000 0.5051815 0.4489134), wk = 0.0039062
k( 217) = ( 0.3750000 0.6495191 0.0000000), wk = 0.0039062
k( 218) = ( 0.3750000 0.6495191 0.0641305), wk = 0.0039062
k( 219) = ( 0.3750000 0.6495191 0.1282610), wk = 0.0039062
k( 220) = ( 0.3750000 0.6495191 0.1923915), wk = 0.0039062
k( 221) = ( 0.3750000 0.6495191 0.2565220), wk = 0.0039062
k( 222) = ( 0.3750000 0.6495191 0.3206525), wk = 0.0039062
k( 223) = ( 0.3750000 0.6495191 0.3847830), wk = 0.0039062
k( 224) = ( 0.3750000 0.6495191 0.4489134), wk = 0.0039062
k( 225) = ( 0.3750000 0.7938566 0.0000000), wk = 0.0039062
k( 226) = ( 0.3750000 0.7938566 0.0641305), wk = 0.0039062
k( 227) = ( 0.3750000 0.7938566 0.1282610), wk = 0.0039062
k( 228) = ( 0.3750000 0.7938566 0.1923915), wk = 0.0039062
k( 229) = ( 0.3750000 0.7938566 0.2565220), wk = 0.0039062
k( 230) = ( 0.3750000 0.7938566 0.3206525), wk = 0.0039062
k( 231) = ( 0.3750000 0.7938566 0.3847830), wk = 0.0039062
k( 232) = ( 0.3750000 0.7938566 0.4489134), wk = 0.0039062
k( 233) = ( 0.3750000 0.9381942 0.0000000), wk = 0.0039062
k( 234) = ( 0.3750000 0.9381942 0.0641305), wk = 0.0039062
k( 235) = ( 0.3750000 0.9381942 0.1282610), wk = 0.0039062
k( 236) = ( 0.3750000 0.9381942 0.1923915), wk = 0.0039062
k( 237) = ( 0.3750000 0.9381942 0.2565220), wk = 0.0039062
k( 238) = ( 0.3750000 0.9381942 0.3206525), wk = 0.0039062
k( 239) = ( 0.3750000 0.9381942 0.3847830), wk = 0.0039062
k( 240) = ( 0.3750000 0.9381942 0.4489134), wk = 0.0039062
k( 241) = ( 0.3750000 1.0825318 0.0000000), wk = 0.0039062
k( 242) = ( 0.3750000 1.0825318 0.0641305), wk = 0.0039062
k( 243) = ( 0.3750000 1.0825318 0.1282610), wk = 0.0039062
k( 244) = ( 0.3750000 1.0825318 0.1923915), wk = 0.0039062
k( 245) = ( 0.3750000 1.0825318 0.2565220), wk = 0.0039062
k( 246) = ( 0.3750000 1.0825318 0.3206525), wk = 0.0039062
k( 247) = ( 0.3750000 1.0825318 0.3847830), wk = 0.0039062
k( 248) = ( 0.3750000 1.0825318 0.4489134), wk = 0.0039062
k( 249) = ( 0.3750000 1.2268693 0.0000000), wk = 0.0039062
k( 250) = ( 0.3750000 1.2268693 0.0641305), wk = 0.0039062
k( 251) = ( 0.3750000 1.2268693 0.1282610), wk = 0.0039062
k( 252) = ( 0.3750000 1.2268693 0.1923915), wk = 0.0039062
k( 253) = ( 0.3750000 1.2268693 0.2565220), wk = 0.0039062
k( 254) = ( 0.3750000 1.2268693 0.3206525), wk = 0.0039062
k( 255) = ( 0.3750000 1.2268693 0.3847830), wk = 0.0039062
k( 256) = ( 0.3750000 1.2268693 0.4489134), wk = 0.0039062
k( 257) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0039062
k( 258) = ( 0.5000000 0.2886751 0.0641305), wk = 0.0039062
k( 259) = ( 0.5000000 0.2886751 0.1282610), wk = 0.0039062
k( 260) = ( 0.5000000 0.2886751 0.1923915), wk = 0.0039062
k( 261) = ( 0.5000000 0.2886751 0.2565220), wk = 0.0039062
k( 262) = ( 0.5000000 0.2886751 0.3206525), wk = 0.0039062
k( 263) = ( 0.5000000 0.2886751 0.3847830), wk = 0.0039062
k( 264) = ( 0.5000000 0.2886751 0.4489134), wk = 0.0039062
k( 265) = ( 0.5000000 0.4330127 0.0000000), wk = 0.0039062
k( 266) = ( 0.5000000 0.4330127 0.0641305), wk = 0.0039062
k( 267) = ( 0.5000000 0.4330127 0.1282610), wk = 0.0039062
k( 268) = ( 0.5000000 0.4330127 0.1923915), wk = 0.0039062
k( 269) = ( 0.5000000 0.4330127 0.2565220), wk = 0.0039062
k( 270) = ( 0.5000000 0.4330127 0.3206525), wk = 0.0039062
k( 271) = ( 0.5000000 0.4330127 0.3847830), wk = 0.0039062
k( 272) = ( 0.5000000 0.4330127 0.4489134), wk = 0.0039062
k( 273) = ( 0.5000000 0.5773503 0.0000000), wk = 0.0039062
k( 274) = ( 0.5000000 0.5773503 0.0641305), wk = 0.0039062
k( 275) = ( 0.5000000 0.5773503 0.1282610), wk = 0.0039062
k( 276) = ( 0.5000000 0.5773503 0.1923915), wk = 0.0039062
k( 277) = ( 0.5000000 0.5773503 0.2565220), wk = 0.0039062
k( 278) = ( 0.5000000 0.5773503 0.3206525), wk = 0.0039062
k( 279) = ( 0.5000000 0.5773503 0.3847830), wk = 0.0039062
k( 280) = ( 0.5000000 0.5773503 0.4489134), wk = 0.0039062
k( 281) = ( 0.5000000 0.7216878 0.0000000), wk = 0.0039062
k( 282) = ( 0.5000000 0.7216878 0.0641305), wk = 0.0039062
k( 283) = ( 0.5000000 0.7216878 0.1282610), wk = 0.0039062
k( 284) = ( 0.5000000 0.7216878 0.1923915), wk = 0.0039062
k( 285) = ( 0.5000000 0.7216878 0.2565220), wk = 0.0039062
k( 286) = ( 0.5000000 0.7216878 0.3206525), wk = 0.0039062
k( 287) = ( 0.5000000 0.7216878 0.3847830), wk = 0.0039062
k( 288) = ( 0.5000000 0.7216878 0.4489134), wk = 0.0039062
k( 289) = ( 0.5000000 0.8660254 0.0000000), wk = 0.0039062
k( 290) = ( 0.5000000 0.8660254 0.0641305), wk = 0.0039062
k( 291) = ( 0.5000000 0.8660254 0.1282610), wk = 0.0039062
k( 292) = ( 0.5000000 0.8660254 0.1923915), wk = 0.0039062
k( 293) = ( 0.5000000 0.8660254 0.2565220), wk = 0.0039062
k( 294) = ( 0.5000000 0.8660254 0.3206525), wk = 0.0039062
k( 295) = ( 0.5000000 0.8660254 0.3847830), wk = 0.0039062
k( 296) = ( 0.5000000 0.8660254 0.4489134), wk = 0.0039062
k( 297) = ( 0.5000000 1.0103630 0.0000000), wk = 0.0039062
k( 298) = ( 0.5000000 1.0103630 0.0641305), wk = 0.0039062
k( 299) = ( 0.5000000 1.0103630 0.1282610), wk = 0.0039062
k( 300) = ( 0.5000000 1.0103630 0.1923915), wk = 0.0039062
k( 301) = ( 0.5000000 1.0103630 0.2565220), wk = 0.0039062
k( 302) = ( 0.5000000 1.0103630 0.3206525), wk = 0.0039062
k( 303) = ( 0.5000000 1.0103630 0.3847830), wk = 0.0039062
k( 304) = ( 0.5000000 1.0103630 0.4489134), wk = 0.0039062
k( 305) = ( 0.5000000 1.1547005 0.0000000), wk = 0.0039062
k( 306) = ( 0.5000000 1.1547005 0.0641305), wk = 0.0039062
k( 307) = ( 0.5000000 1.1547005 0.1282610), wk = 0.0039062
k( 308) = ( 0.5000000 1.1547005 0.1923915), wk = 0.0039062
k( 309) = ( 0.5000000 1.1547005 0.2565220), wk = 0.0039062
k( 310) = ( 0.5000000 1.1547005 0.3206525), wk = 0.0039062
k( 311) = ( 0.5000000 1.1547005 0.3847830), wk = 0.0039062
k( 312) = ( 0.5000000 1.1547005 0.4489134), wk = 0.0039062
k( 313) = ( 0.5000000 1.2990381 0.0000000), wk = 0.0039062
k( 314) = ( 0.5000000 1.2990381 0.0641305), wk = 0.0039062
k( 315) = ( 0.5000000 1.2990381 0.1282610), wk = 0.0039062
k( 316) = ( 0.5000000 1.2990381 0.1923915), wk = 0.0039062
k( 317) = ( 0.5000000 1.2990381 0.2565220), wk = 0.0039062
k( 318) = ( 0.5000000 1.2990381 0.3206525), wk = 0.0039062
k( 319) = ( 0.5000000 1.2990381 0.3847830), wk = 0.0039062
k( 320) = ( 0.5000000 1.2990381 0.4489134), wk = 0.0039062
k( 321) = ( 0.6250000 0.3608439 0.0000000), wk = 0.0039062
k( 322) = ( 0.6250000 0.3608439 0.0641305), wk = 0.0039062
k( 323) = ( 0.6250000 0.3608439 0.1282610), wk = 0.0039062
k( 324) = ( 0.6250000 0.3608439 0.1923915), wk = 0.0039062
k( 325) = ( 0.6250000 0.3608439 0.2565220), wk = 0.0039062
k( 326) = ( 0.6250000 0.3608439 0.3206525), wk = 0.0039062
k( 327) = ( 0.6250000 0.3608439 0.3847830), wk = 0.0039062
k( 328) = ( 0.6250000 0.3608439 0.4489134), wk = 0.0039062
k( 329) = ( 0.6250000 0.5051815 0.0000000), wk = 0.0039062
k( 330) = ( 0.6250000 0.5051815 0.0641305), wk = 0.0039062
k( 331) = ( 0.6250000 0.5051815 0.1282610), wk = 0.0039062
k( 332) = ( 0.6250000 0.5051815 0.1923915), wk = 0.0039062
k( 333) = ( 0.6250000 0.5051815 0.2565220), wk = 0.0039062
k( 334) = ( 0.6250000 0.5051815 0.3206525), wk = 0.0039062
k( 335) = ( 0.6250000 0.5051815 0.3847830), wk = 0.0039062
k( 336) = ( 0.6250000 0.5051815 0.4489134), wk = 0.0039062
k( 337) = ( 0.6250000 0.6495191 0.0000000), wk = 0.0039062
k( 338) = ( 0.6250000 0.6495191 0.0641305), wk = 0.0039062
k( 339) = ( 0.6250000 0.6495191 0.1282610), wk = 0.0039062
k( 340) = ( 0.6250000 0.6495191 0.1923915), wk = 0.0039062
k( 341) = ( 0.6250000 0.6495191 0.2565220), wk = 0.0039062
k( 342) = ( 0.6250000 0.6495191 0.3206525), wk = 0.0039062
k( 343) = ( 0.6250000 0.6495191 0.3847830), wk = 0.0039062
k( 344) = ( 0.6250000 0.6495191 0.4489134), wk = 0.0039062
k( 345) = ( 0.6250000 0.7938566 0.0000000), wk = 0.0039062
k( 346) = ( 0.6250000 0.7938566 0.0641305), wk = 0.0039062
k( 347) = ( 0.6250000 0.7938566 0.1282610), wk = 0.0039062
k( 348) = ( 0.6250000 0.7938566 0.1923915), wk = 0.0039062
k( 349) = ( 0.6250000 0.7938566 0.2565220), wk = 0.0039062
k( 350) = ( 0.6250000 0.7938566 0.3206525), wk = 0.0039062
k( 351) = ( 0.6250000 0.7938566 0.3847830), wk = 0.0039062
k( 352) = ( 0.6250000 0.7938566 0.4489134), wk = 0.0039062
k( 353) = ( 0.6250000 0.9381942 0.0000000), wk = 0.0039062
k( 354) = ( 0.6250000 0.9381942 0.0641305), wk = 0.0039062
k( 355) = ( 0.6250000 0.9381942 0.1282610), wk = 0.0039062
k( 356) = ( 0.6250000 0.9381942 0.1923915), wk = 0.0039062
k( 357) = ( 0.6250000 0.9381942 0.2565220), wk = 0.0039062
k( 358) = ( 0.6250000 0.9381942 0.3206525), wk = 0.0039062
k( 359) = ( 0.6250000 0.9381942 0.3847830), wk = 0.0039062
k( 360) = ( 0.6250000 0.9381942 0.4489134), wk = 0.0039062
k( 361) = ( 0.6250000 1.0825318 0.0000000), wk = 0.0039062
k( 362) = ( 0.6250000 1.0825318 0.0641305), wk = 0.0039062
k( 363) = ( 0.6250000 1.0825318 0.1282610), wk = 0.0039062
k( 364) = ( 0.6250000 1.0825318 0.1923915), wk = 0.0039062
k( 365) = ( 0.6250000 1.0825318 0.2565220), wk = 0.0039062
k( 366) = ( 0.6250000 1.0825318 0.3206525), wk = 0.0039062
k( 367) = ( 0.6250000 1.0825318 0.3847830), wk = 0.0039062
k( 368) = ( 0.6250000 1.0825318 0.4489134), wk = 0.0039062
k( 369) = ( 0.6250000 1.2268693 0.0000000), wk = 0.0039062
k( 370) = ( 0.6250000 1.2268693 0.0641305), wk = 0.0039062
k( 371) = ( 0.6250000 1.2268693 0.1282610), wk = 0.0039062
k( 372) = ( 0.6250000 1.2268693 0.1923915), wk = 0.0039062
k( 373) = ( 0.6250000 1.2268693 0.2565220), wk = 0.0039062
k( 374) = ( 0.6250000 1.2268693 0.3206525), wk = 0.0039062
k( 375) = ( 0.6250000 1.2268693 0.3847830), wk = 0.0039062
k( 376) = ( 0.6250000 1.2268693 0.4489134), wk = 0.0039062
k( 377) = ( 0.6250000 1.3712069 0.0000000), wk = 0.0039062
k( 378) = ( 0.6250000 1.3712069 0.0641305), wk = 0.0039062
k( 379) = ( 0.6250000 1.3712069 0.1282610), wk = 0.0039062
k( 380) = ( 0.6250000 1.3712069 0.1923915), wk = 0.0039062
k( 381) = ( 0.6250000 1.3712069 0.2565220), wk = 0.0039062
k( 382) = ( 0.6250000 1.3712069 0.3206525), wk = 0.0039062
k( 383) = ( 0.6250000 1.3712069 0.3847830), wk = 0.0039062
k( 384) = ( 0.6250000 1.3712069 0.4489134), wk = 0.0039062
k( 385) = ( 0.7500000 0.4330127 0.0000000), wk = 0.0039062
k( 386) = ( 0.7500000 0.4330127 0.0641305), wk = 0.0039062
k( 387) = ( 0.7500000 0.4330127 0.1282610), wk = 0.0039062
k( 388) = ( 0.7500000 0.4330127 0.1923915), wk = 0.0039062
k( 389) = ( 0.7500000 0.4330127 0.2565220), wk = 0.0039062
k( 390) = ( 0.7500000 0.4330127 0.3206525), wk = 0.0039062
k( 391) = ( 0.7500000 0.4330127 0.3847830), wk = 0.0039062
k( 392) = ( 0.7500000 0.4330127 0.4489134), wk = 0.0039062
k( 393) = ( 0.7500000 0.5773503 0.0000000), wk = 0.0039062
k( 394) = ( 0.7500000 0.5773503 0.0641305), wk = 0.0039062
k( 395) = ( 0.7500000 0.5773503 0.1282610), wk = 0.0039062
k( 396) = ( 0.7500000 0.5773503 0.1923915), wk = 0.0039062
k( 397) = ( 0.7500000 0.5773503 0.2565220), wk = 0.0039062
k( 398) = ( 0.7500000 0.5773503 0.3206525), wk = 0.0039062
k( 399) = ( 0.7500000 0.5773503 0.3847830), wk = 0.0039062
k( 400) = ( 0.7500000 0.5773503 0.4489134), wk = 0.0039062
k( 401) = ( 0.7500000 0.7216878 0.0000000), wk = 0.0039062
k( 402) = ( 0.7500000 0.7216878 0.0641305), wk = 0.0039062
k( 403) = ( 0.7500000 0.7216878 0.1282610), wk = 0.0039062
k( 404) = ( 0.7500000 0.7216878 0.1923915), wk = 0.0039062
k( 405) = ( 0.7500000 0.7216878 0.2565220), wk = 0.0039062
k( 406) = ( 0.7500000 0.7216878 0.3206525), wk = 0.0039062
k( 407) = ( 0.7500000 0.7216878 0.3847830), wk = 0.0039062
k( 408) = ( 0.7500000 0.7216878 0.4489134), wk = 0.0039062
k( 409) = ( 0.7500000 0.8660254 0.0000000), wk = 0.0039062
k( 410) = ( 0.7500000 0.8660254 0.0641305), wk = 0.0039062
k( 411) = ( 0.7500000 0.8660254 0.1282610), wk = 0.0039062
k( 412) = ( 0.7500000 0.8660254 0.1923915), wk = 0.0039062
k( 413) = ( 0.7500000 0.8660254 0.2565220), wk = 0.0039062
k( 414) = ( 0.7500000 0.8660254 0.3206525), wk = 0.0039062
k( 415) = ( 0.7500000 0.8660254 0.3847830), wk = 0.0039062
k( 416) = ( 0.7500000 0.8660254 0.4489134), wk = 0.0039062
k( 417) = ( 0.7500000 1.0103630 0.0000000), wk = 0.0039062
k( 418) = ( 0.7500000 1.0103630 0.0641305), wk = 0.0039062
k( 419) = ( 0.7500000 1.0103630 0.1282610), wk = 0.0039062
k( 420) = ( 0.7500000 1.0103630 0.1923915), wk = 0.0039062
k( 421) = ( 0.7500000 1.0103630 0.2565220), wk = 0.0039062
k( 422) = ( 0.7500000 1.0103630 0.3206525), wk = 0.0039062
k( 423) = ( 0.7500000 1.0103630 0.3847830), wk = 0.0039062
k( 424) = ( 0.7500000 1.0103630 0.4489134), wk = 0.0039062
k( 425) = ( 0.7500000 1.1547005 0.0000000), wk = 0.0039062
k( 426) = ( 0.7500000 1.1547005 0.0641305), wk = 0.0039062
k( 427) = ( 0.7500000 1.1547005 0.1282610), wk = 0.0039062
k( 428) = ( 0.7500000 1.1547005 0.1923915), wk = 0.0039062
k( 429) = ( 0.7500000 1.1547005 0.2565220), wk = 0.0039062
k( 430) = ( 0.7500000 1.1547005 0.3206525), wk = 0.0039062
k( 431) = ( 0.7500000 1.1547005 0.3847830), wk = 0.0039062
k( 432) = ( 0.7500000 1.1547005 0.4489134), wk = 0.0039062
k( 433) = ( 0.7500000 1.2990381 0.0000000), wk = 0.0039062
k( 434) = ( 0.7500000 1.2990381 0.0641305), wk = 0.0039062
k( 435) = ( 0.7500000 1.2990381 0.1282610), wk = 0.0039062
k( 436) = ( 0.7500000 1.2990381 0.1923915), wk = 0.0039062
k( 437) = ( 0.7500000 1.2990381 0.2565220), wk = 0.0039062
k( 438) = ( 0.7500000 1.2990381 0.3206525), wk = 0.0039062
k( 439) = ( 0.7500000 1.2990381 0.3847830), wk = 0.0039062
k( 440) = ( 0.7500000 1.2990381 0.4489134), wk = 0.0039062
k( 441) = ( 0.7500000 1.4433757 0.0000000), wk = 0.0039062
k( 442) = ( 0.7500000 1.4433757 0.0641305), wk = 0.0039062
k( 443) = ( 0.7500000 1.4433757 0.1282610), wk = 0.0039062
k( 444) = ( 0.7500000 1.4433757 0.1923915), wk = 0.0039062
k( 445) = ( 0.7500000 1.4433757 0.2565220), wk = 0.0039062
k( 446) = ( 0.7500000 1.4433757 0.3206525), wk = 0.0039062
k( 447) = ( 0.7500000 1.4433757 0.3847830), wk = 0.0039062
k( 448) = ( 0.7500000 1.4433757 0.4489134), wk = 0.0039062
k( 449) = ( 0.8750000 0.5051815 0.0000000), wk = 0.0039062
k( 450) = ( 0.8750000 0.5051815 0.0641305), wk = 0.0039062
k( 451) = ( 0.8750000 0.5051815 0.1282610), wk = 0.0039062
k( 452) = ( 0.8750000 0.5051815 0.1923915), wk = 0.0039062
k( 453) = ( 0.8750000 0.5051815 0.2565220), wk = 0.0039062
k( 454) = ( 0.8750000 0.5051815 0.3206525), wk = 0.0039062
k( 455) = ( 0.8750000 0.5051815 0.3847830), wk = 0.0039062
k( 456) = ( 0.8750000 0.5051815 0.4489134), wk = 0.0039062
k( 457) = ( 0.8750000 0.6495191 0.0000000), wk = 0.0039062
k( 458) = ( 0.8750000 0.6495191 0.0641305), wk = 0.0039062
k( 459) = ( 0.8750000 0.6495191 0.1282610), wk = 0.0039062
k( 460) = ( 0.8750000 0.6495191 0.1923915), wk = 0.0039062
k( 461) = ( 0.8750000 0.6495191 0.2565220), wk = 0.0039062
k( 462) = ( 0.8750000 0.6495191 0.3206525), wk = 0.0039062
k( 463) = ( 0.8750000 0.6495191 0.3847830), wk = 0.0039062
k( 464) = ( 0.8750000 0.6495191 0.4489134), wk = 0.0039062
k( 465) = ( 0.8750000 0.7938566 0.0000000), wk = 0.0039062
k( 466) = ( 0.8750000 0.7938566 0.0641305), wk = 0.0039062
k( 467) = ( 0.8750000 0.7938566 0.1282610), wk = 0.0039062
k( 468) = ( 0.8750000 0.7938566 0.1923915), wk = 0.0039062
k( 469) = ( 0.8750000 0.7938566 0.2565220), wk = 0.0039062
k( 470) = ( 0.8750000 0.7938566 0.3206525), wk = 0.0039062
k( 471) = ( 0.8750000 0.7938566 0.3847830), wk = 0.0039062
k( 472) = ( 0.8750000 0.7938566 0.4489134), wk = 0.0039062
k( 473) = ( 0.8750000 0.9381942 0.0000000), wk = 0.0039062
k( 474) = ( 0.8750000 0.9381942 0.0641305), wk = 0.0039062
k( 475) = ( 0.8750000 0.9381942 0.1282610), wk = 0.0039062
k( 476) = ( 0.8750000 0.9381942 0.1923915), wk = 0.0039062
k( 477) = ( 0.8750000 0.9381942 0.2565220), wk = 0.0039062
k( 478) = ( 0.8750000 0.9381942 0.3206525), wk = 0.0039062
k( 479) = ( 0.8750000 0.9381942 0.3847830), wk = 0.0039062
k( 480) = ( 0.8750000 0.9381942 0.4489134), wk = 0.0039062
k( 481) = ( 0.8750000 1.0825318 0.0000000), wk = 0.0039062
k( 482) = ( 0.8750000 1.0825318 0.0641305), wk = 0.0039062
k( 483) = ( 0.8750000 1.0825318 0.1282610), wk = 0.0039062
k( 484) = ( 0.8750000 1.0825318 0.1923915), wk = 0.0039062
k( 485) = ( 0.8750000 1.0825318 0.2565220), wk = 0.0039062
k( 486) = ( 0.8750000 1.0825318 0.3206525), wk = 0.0039062
k( 487) = ( 0.8750000 1.0825318 0.3847830), wk = 0.0039062
k( 488) = ( 0.8750000 1.0825318 0.4489134), wk = 0.0039062
k( 489) = ( 0.8750000 1.2268693 0.0000000), wk = 0.0039062
k( 490) = ( 0.8750000 1.2268693 0.0641305), wk = 0.0039062
k( 491) = ( 0.8750000 1.2268693 0.1282610), wk = 0.0039062
k( 492) = ( 0.8750000 1.2268693 0.1923915), wk = 0.0039062
k( 493) = ( 0.8750000 1.2268693 0.2565220), wk = 0.0039062
k( 494) = ( 0.8750000 1.2268693 0.3206525), wk = 0.0039062
k( 495) = ( 0.8750000 1.2268693 0.3847830), wk = 0.0039062
k( 496) = ( 0.8750000 1.2268693 0.4489134), wk = 0.0039062
k( 497) = ( 0.8750000 1.3712069 0.0000000), wk = 0.0039062
k( 498) = ( 0.8750000 1.3712069 0.0641305), wk = 0.0039062
k( 499) = ( 0.8750000 1.3712069 0.1282610), wk = 0.0039062
k( 500) = ( 0.8750000 1.3712069 0.1923915), wk = 0.0039062
k( 501) = ( 0.8750000 1.3712069 0.2565220), wk = 0.0039062
k( 502) = ( 0.8750000 1.3712069 0.3206525), wk = 0.0039062
k( 503) = ( 0.8750000 1.3712069 0.3847830), wk = 0.0039062
k( 504) = ( 0.8750000 1.3712069 0.4489134), wk = 0.0039062
k( 505) = ( 0.8750000 1.5155445 0.0000000), wk = 0.0039062
k( 506) = ( 0.8750000 1.5155445 0.0641305), wk = 0.0039062
k( 507) = ( 0.8750000 1.5155445 0.1282610), wk = 0.0039062
k( 508) = ( 0.8750000 1.5155445 0.1923915), wk = 0.0039062
k( 509) = ( 0.8750000 1.5155445 0.2565220), wk = 0.0039062
k( 510) = ( 0.8750000 1.5155445 0.3206525), wk = 0.0039062
k( 511) = ( 0.8750000 1.5155445 0.3847830), wk = 0.0039062
k( 512) = ( 0.8750000 1.5155445 0.4489134), wk = 0.0039062

PseudoPot. # 1 for Ti read from file:
../../pseudo/Ti.pbesol-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: 37a32a5821746b2d50d64995a8e5b789
Pseudo is Projector augmented-wave + core cor, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1177 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. # 2 for S read from file:
../../pseudo/S.pbesol-nl-kjpaw_psl.1.0.0.UPF
MD5 check sum: bf3db50ec3f960682bbc396f1aadd1dd
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1151 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients

EPW : 1.68s CPU 2.17s WALL

EPW : 3.94s CPU 4.44s WALL

-------------------------------------------------------------------
Wannierization on 8 x 8 x 8 electronic grid
-------------------------------------------------------------------

Spin CASE ( default = unpolarized )

Initializing Wannier90


Initial Wannier auto_projections


- Number of bands is ( 16)
- Number of total bands is ( 16)
- Number of excluded bands is ( 0)
- Number of wannier functions is ( 16)

Reading data about k-point neighbours

- All neighbours are found

Case : isolated

AMN with SCDM
k points = 512 in 30 pools
1 of 18 on ionode
2 of 18 on ionode
3 of 18 on ionode
4 of 18 on ionode
5 of 18 on ionode
6 of 18 on ionode
7 of 18 on ionode
8 of 18 on ionode
9 of 18 on ionode
10 of 18 on ionode
11 of 18 on ionode
12 of 18 on ionode
13 of 18 on ionode
14 of 18 on ionode
15 of 18 on ionode
16 of 18 on ionode
17 of 18 on ionode
18 of 18 on ionode

AMN calculated with SCDM

MMN
k points = 512 in 30 pools
1 of 18 on ionode
2 of 18 on ionode
3 of 18 on ionode
4 of 18 on ionode
5 of 18 on ionode
6 of 18 on ionode
7 of 18 on ionode
8 of 18 on ionode
9 of 18 on ionode
10 of 18 on ionode
11 of 18 on ionode
12 of 18 on ionode
13 of 18 on ionode
14 of 18 on ionode
15 of 18 on ionode
16 of 18 on ionode
17 of 18 on ionode
18 of 18 on ionode
MMN calculated

Running Wannier90

Wannier Function centers (cartesian, alat) and spreads (ang):

( -0.08592 -0.04940 -0.06219) : 0.67665
( 0.05396 0.04022 -0.02279) : 2.02642
( -0.00060 -0.11034 0.04176) : 0.71216
( 0.08068 -0.11078 -0.09859) : 1.17831
( -0.10612 0.03360 0.04113) : 1.55874
( 0.09807 -0.16383 -0.11362) : 5.11686
( -0.03905 0.04703 -0.07913) : 7.32118
( 0.00219 -0.00633 0.05840) : 1.44389
( -0.60925 0.33789 -0.45798) : 2.21540
( 0.54625 -0.42558 0.43507) : 1.64389
( 0.35695 -0.24113 0.43865) : 1.83206
( -0.39022 0.22027 -0.47585) : 1.63240
( -0.06763 -0.04423 -0.12053) : 8.90538
( -0.53916 0.21139 -0.26481) : 2.96813
( 0.47305 -0.31073 0.25190) : 2.26546
( -0.39894 -0.19370 0.39811) : 2.17593

-------------------------------------------------------------------
WANNIER : 24.47s CPU 26.24s WALL ( 1 calls)
-------------------------------------------------------------------

Unfolding on the coarse grid

INITIALIZATION:

set_drhoc : 1.29s CPU 1.29s WALL ( 1 calls)
init_vloc : 0.19s CPU 0.19s WALL ( 1 calls)
init_us_1 : 0.41s CPU 0.41s WALL ( 1 calls)



Electron-Phonon interpolation



Total program execution
EPW : 28.41s CPU 30.68s WALL

===============================================================================
The functionality-dependent EPW.bib file was created with suggested citations.
Please consider citing the papers listed in EPW.bib.
===============================================================================

----------------------------------------------------------------------------------------------------
here is my scf.in
----------------------------------------------------------------------------------------------------

&CONTROL
calculation = 'scf'
etot_conv_thr = 4.0000000000d-05
forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'tis2'
pseudo_dir = '../../pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 0.01
ecutrho = 500
ecutwfc = 50
ibrav = 0
nat = 3
ntyp = 2
occupations = 'smearing'

smearing = 'marzari-vanderbilt'

vdw_corr = 'grimme-d2'

tot_charge = -0.12
/

&ELECTRONS
conv_thr = 1.0000000000d-12
electron_maxstep = 300
diagonalization = 'cg'
mixing_mode = 'local-TF'
mixing_beta = 0.5
/


ATOMIC_SPECIES
Ti 47.867 Ti.pbesol-spn-kjpaw_psl.1.0.0.UPF
S 32.065 S.pbesol-nl-kjpaw_psl.1.0.0.UPF

CELL_PARAMETERS (angstrom)
3.386824681 -0.000000000 -0.000000000
-1.693412342 2.933076212 0.000000000
-0.000000000 -0.000000000 6.601432076

ATOMIC_POSITIONS (crystal)
Ti -0.0000000000 -0.0000000000 -0.0000000000
S 0.3333333300 0.6666666700 0.2152738096
S 0.6666666700 0.3333333300 0.7847261904

K_POINTS automatic
12 12 12 0 0 0


----------------------------------------------------------------------------------------------------
here is my nscf.in
----------------------------------------------------------------------------------------------------
&CONTROL
calculation = 'bands'
etot_conv_thr = 4.0000000000d-05
forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'tis2'
pseudo_dir = '../../pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 0.01
ecutrho = 500
ecutwfc = 50
ibrav = 0
nat = 3
ntyp = 2

occupations = 'smearing'

smearing = 'marzari-vanderbilt'

vdw_corr = 'grimme-d2'

tot_charge = -0.12
/
&ELECTRONS
conv_thr = 1.0000000000d-12
electron_maxstep = 300
diagonalization = 'cg'
mixing_mode = 'local-TF'
mixing_beta = 0.5
/


ATOMIC_SPECIES
Ti 47.867 Ti.pbesol-spn-kjpaw_psl.1.0.0.UPF
S 32.065 S.pbesol-nl-kjpaw_psl.1.0.0.UPF

CELL_PARAMETERS (angstrom)
3.386824681 -0.000000000 -0.000000000
-1.693412342 2.933076212 0.000000000
-0.000000000 -0.000000000 6.601432076

ATOMIC_POSITIONS (crystal)
Ti -0.0000000000 -0.0000000000 -0.0000000000
S 0.3333333300 0.6666666700 0.2152738096
S 0.6666666700 0.3333333300 0.7847261904

K_POINTS crystal_b
512
0.0000000000000 0.0000000000000 0.0000000000000 0.0019531250000
0.0000000000000 0.0000000000000 0.1250000000000 0.0019531250000
0.0000000000000 0.0000000000000 0.2500000000000 0.0019531250000
0.0000000000000 0.0000000000000 0.3750000000000 0.0019531250000
.........
0.8750000000000 0.8750000000000 0.7500000000000 0.0019531250000
0.8750000000000 0.8750000000000 0.8750000000000 0.0019531250000

[choi90]

Dear Lee,

I tried to make it work by myself with changing flags.
Finally, I figured out that "elph" must be true.

I don't know why I should calculate e-phonon coefficient for e-plasmon self energy and spectra function calculation.
I thought plasmon is only charge carrier related.

But, when I changed "elph" is equal to true and remove the "!" in front of "nqf", "nq", and "dvscf", I got "specfun.plself.20.000K" anyway.
I'll have to check if the results went well, but the results came out.

the below is my changed input script.

If you have any comment or advice for this, please reply it.

Thank you!

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

&inputepw
prefix = 'tis2'
outdir = './out/'

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

epwwrite = .true.
epwread = .false.

wannierize = .true.
nbndsub = 16
auto_projections = .true.
scdm_proj = .true.

num_iter = 200
iprint = 2
dis_win_min = 0
dis_froz_max= 30
dis_win_max = 5
wdata(1) = 'num_print_cycles = 100'

nel = 0.01
epsiHEG = 0.25
meff = 12

elecselfen = .false.
plselfen = .true.

vme = 'dipole'

phonselfen = .false.
a2f = .false.
band_plot = .true.

fsthick = 1
temps = 20.0
degaussw = 0.01

specfun_pl = .true.
wmax_specfun = 0.2
wmin_specfun = -1.0
nw_specfun = 100

efermi_read = .true.
fermi_energy= 8.54

dvscf_dir = '../phonons/save'
filkf = 'meshes/path_KMK.dat'
! filqf = '.meshes/cauchy-grid'
nqf1 = 48
nqf2 = 48
nqf3 = 48
nk1 = 8
nk2 = 8
nk3 = 8
nq1 = 4
nq2 = 4
nq3 = 4
/