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Problem with a2f of Graphene 
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Joined: Sat Mar 03, 2018 7:37 am
Posts: 66
University: IIIT Allahabad
Post Problem with a2f of Graphene
Dear EPW experts,
I am not getting the convergence in eliashberg function(a2f) of Graphene, however my wannier bandstructure is similar to the pw band structure.I have altered too many parameters still I am not getting the correct result.I am sharing my input epw file and output a2f_tr file below.

--
&inputepw
prefix = 'calc',
amass(1) = 12.0107
outdir = './'

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

nbndsub = 8
nbndskip = 0
wannierize = .true.
num_iter = 1000
iprint = 2
dis_win_max = 11
dis_froz_max= -2
proj(1) = 'C:sp2;pz'
system_2d = .true.

wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.00 0.00 0.00 M 0.50 0.00 0.00'
wdata(4) = 'M 0.50 0.00 0.00 K 0.33 0.33 0.50'
wdata(5) = 'K 0.33 0.33 0.50 G 0.00 0.00 0.00'
wdata(6) = 'end kpoint_path'
wdata(7) = 'num_print_cycles = 10'
wdata(8) = 'bands_plot_format = gnuplot'
wdata(9) = 'guiding_centres = .true.'
wdata(10) = 'dis_num_iter = 2000'
wdata(11) = 'dis_mix_ratio = 0.5'

iverbosity = 0

elecselfen = .true.
phonselfen = .true.
a2f = .true.

parallel_k = .true.
parallel_q = .false.

fsthick = 6 ! eV
eptemp = 300 ! K
degaussw = 0.025 ! eV
degaussq = 0.05 ! meV

dvscf_dir = './save'
filukk = './calc.ukk'

nk1 = 16
nk2 = 16
nk3 = 1

nq1 = 8
nq2 = 8
nq3 = 1

nqf1 = 32
nqf2 = 32
nqf3 = 1

nkf1 = 32
nkf2 = 32
nkf3 = 1

/
34 cartesian
0.000000000 0.000000000 0.000000000
0.000000000 0.144337567 0.000000000
0.000000000 0.288675135 0.000000000
0.000000000 0.433012702 0.000000000
0.000000000 -0.577350269 0.000000000
0.125000000 0.072168784 0.000000000
0.125000000 0.216506351 0.000000000
0.125000000 0.360843918 0.000000000
0.125000000 0.505181486 0.000000000
0.125000000 -0.505181486 0.000000000
0.125000000 -0.360843918 0.000000000
0.125000000 -0.216506351 0.000000000
0.125000000 -0.072168784 0.000000000
0.250000000 0.144337567 0.000000000
0.250000000 0.288675135 0.000000000
0.250000000 0.433012702 0.000000000
0.250000000 0.577350269 0.000000000
0.250000000 -0.433012702 0.000000000
0.250000000 -0.288675135 0.000000000
0.250000000 -0.144337567 0.000000000
0.250000000 0.000000000 0.000000000
0.375000000 0.216506351 0.000000000
0.375000000 0.360843918 0.000000000
0.375000000 0.505181486 0.000000000
0.375000000 0.649519053 0.000000000
0.375000000 -0.360843918 0.000000000
0.375000000 -0.216506351 0.000000000
0.375000000 -0.072168784 0.000000000
0.375000000 0.072168784 0.000000000
-0.500000000 -0.288675135 0.000000000
-0.500000000 -0.144337567 0.000000000
-0.500000000 0.000000000 0.000000000
-0.500000000 0.144337567 0.000000000
-0.500000000 -0.866025404 0.000000000


Please suggest me a solution to get the correct result .If anyone having experience to obtain the correct result for a2f of Graphene then please share.

Thanks and regards,
Anindya Bose
Research Fellow,IIIT Allahabad


Wed Jun 13, 2018 6:52 am
Profile E-mail

Joined: Sat Mar 03, 2018 7:37 am
Posts: 66
University: IIIT Allahabad
Post Re: Problem with a2f of Graphene
The output file


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/yh. oys
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`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
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`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.4.3.0 (svn rev. 14038) starts on 12Jun2018 at 15:20:52

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 4 processors

MPI processes distributed on 1 nodes
K-points division: npool = 4

Reading data from directory:
./calc.save/

IMPORTANT: XC functional enforced from input :
Exchange-correlation = PZ ( 1 1 0 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 475 475 199 173243 173243 46137


--

bravais-lattice index = 4
lattice parameter (a_0) = 4.6487 a.u.
unit-cell volume = 1793.4220 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 80.0000 Ry
charge density cut-off = 320.0000 Ry
convergence threshold = 0.0E+00
beta = 0.0000
number of iterations used = 0
Exchange-correlation = PZ ( 1 1 0 0 0 0)


celldm(1)= 4.64873 celldm(2)= 0.00000 celldm(3)= 20.61341
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 20.6134 )

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 0.0485 )


Atoms inside the unit cell:

Cartesian axes

site n. atom mass positions (a_0 units)
1 C 12.0117 tau( 1) = ( 0.24767 -0.14371 10.30671 )
2 C 12.0117 tau( 2) = ( 0.74551 0.14372 10.30671 )

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


G cutoff = 175.1694 ( 173243 G-vectors) FFT grid: ( 27, 27,576)
number of k points= 256 gaussian broad. (Ry)= 0.0100 ngauss = 0
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125
k( 2) = ( 0.0000000 0.0721688 0.0000000), wk = 0.0078125
k( 3) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0078125
k( 4) = ( 0.0000000 0.2165064 0.0000000), wk = 0.0078125
k( 5) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0078125
k( 6) = ( 0.0000000 0.3608439 0.0000000), wk = 0.0078125
k( 7) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0078125
k( 8) = ( 0.0000000 0.5051815 0.0000000), wk = 0.0078125
k( 9) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0078125
k( 10) = ( 0.0000000 0.6495191 0.0000000), wk = 0.0078125
k( 11) = ( 0.0000000 0.7216878 0.0000000), wk = 0.0078125
k( 12) = ( 0.0000000 0.7938566 0.0000000), wk = 0.0078125
k( 13) = ( 0.0000000 0.8660254 0.0000000), wk = 0.0078125
k( 14) = ( 0.0000000 0.9381942 0.0000000), wk = 0.0078125
k( 15) = ( 0.0000000 1.0103630 0.0000000), wk = 0.0078125
k( 16) = ( 0.0000000 1.0825318 0.0000000), wk = 0.0078125
k( 17) = ( 0.0625000 0.0360844 0.0000000), wk = 0.0078125
k( 18) = ( 0.0625000 0.1082532 0.0000000), wk = 0.0078125
k( 19) = ( 0.0625000 0.1804220 0.0000000), wk = 0.0078125
k( 20) = ( 0.0625000 0.2525907 0.0000000), wk = 0.0078125
k( 21) = ( 0.0625000 0.3247595 0.0000000), wk = 0.0078125
k( 22) = ( 0.0625000 0.3969283 0.0000000), wk = 0.0078125
k( 23) = ( 0.0625000 0.4690971 0.0000000), wk = 0.0078125
k( 24) = ( 0.0625000 0.5412659 0.0000000), wk = 0.0078125
k( 25) = ( 0.0625000 0.6134347 0.0000000), wk = 0.0078125
k( 26) = ( 0.0625000 0.6856034 0.0000000), wk = 0.0078125
k( 27) = ( 0.0625000 0.7577722 0.0000000), wk = 0.0078125
k( 28) = ( 0.0625000 0.8299410 0.0000000), wk = 0.0078125
k( 29) = ( 0.0625000 0.9021098 0.0000000), wk = 0.0078125
k( 30) = ( 0.0625000 0.9742786 0.0000000), wk = 0.0078125
k( 31) = ( 0.0625000 1.0464474 0.0000000), wk = 0.0078125
k( 32) = ( 0.0625000 1.1186161 0.0000000), wk = 0.0078125
k( 33) = ( 0.1250000 0.0721688 0.0000000), wk = 0.0078125
k( 34) = ( 0.1250000 0.1443376 0.0000000), wk = 0.0078125
k( 35) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0078125
k( 36) = ( 0.1250000 0.2886751 0.0000000), wk = 0.0078125
k( 37) = ( 0.1250000 0.3608439 0.0000000), wk = 0.0078125
k( 38) = ( 0.1250000 0.4330127 0.0000000), wk = 0.0078125
k( 39) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0078125
k( 40) = ( 0.1250000 0.5773503 0.0000000), wk = 0.0078125
k( 41) = ( 0.1250000 0.6495191 0.0000000), wk = 0.0078125
k( 42) = ( 0.1250000 0.7216878 0.0000000), wk = 0.0078125
k( 43) = ( 0.1250000 0.7938566 0.0000000), wk = 0.0078125
k( 44) = ( 0.1250000 0.8660254 0.0000000), wk = 0.0078125
k( 45) = ( 0.1250000 0.9381942 0.0000000), wk = 0.0078125
k( 46) = ( 0.1250000 1.0103630 0.0000000), wk = 0.0078125
k( 47) = ( 0.1250000 1.0825318 0.0000000), wk = 0.0078125
k( 48) = ( 0.1250000 1.1547005 0.0000000), wk = 0.0078125
k( 49) = ( 0.1875000 0.1082532 0.0000000), wk = 0.0078125
k( 50) = ( 0.1875000 0.1804220 0.0000000), wk = 0.0078125
k( 51) = ( 0.1875000 0.2525907 0.0000000), wk = 0.0078125
k( 52) = ( 0.1875000 0.3247595 0.0000000), wk = 0.0078125
k( 53) = ( 0.1875000 0.3969283 0.0000000), wk = 0.0078125
k( 54) = ( 0.1875000 0.4690971 0.0000000), wk = 0.0078125
k( 55) = ( 0.1875000 0.5412659 0.0000000), wk = 0.0078125
k( 56) = ( 0.1875000 0.6134347 0.0000000), wk = 0.0078125
k( 57) = ( 0.1875000 0.6856034 0.0000000), wk = 0.0078125
k( 58) = ( 0.1875000 0.7577722 0.0000000), wk = 0.0078125
k( 59) = ( 0.1875000 0.8299410 0.0000000), wk = 0.0078125
k( 60) = ( 0.1875000 0.9021098 0.0000000), wk = 0.0078125
k( 61) = ( 0.1875000 0.9742786 0.0000000), wk = 0.0078125
k( 62) = ( 0.1875000 1.0464474 0.0000000), wk = 0.0078125
k( 63) = ( 0.1875000 1.1186161 0.0000000), wk = 0.0078125
k( 64) = ( 0.1875000 1.1907849 0.0000000), wk = 0.0078125
k( 65) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0078125
k( 66) = ( 0.2500000 0.2165064 0.0000000), wk = 0.0078125
k( 67) = ( 0.2500000 0.2886751 0.0000000), wk = 0.0078125
k( 68) = ( 0.2500000 0.3608439 0.0000000), wk = 0.0078125
k( 69) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0078125
k( 70) = ( 0.2500000 0.5051815 0.0000000), wk = 0.0078125
k( 71) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0078125
k( 72) = ( 0.2500000 0.6495191 0.0000000), wk = 0.0078125
k( 73) = ( 0.2500000 0.7216878 0.0000000), wk = 0.0078125
k( 74) = ( 0.2500000 0.7938566 0.0000000), wk = 0.0078125
k( 75) = ( 0.2500000 0.8660254 0.0000000), wk = 0.0078125
k( 76) = ( 0.2500000 0.9381942 0.0000000), wk = 0.0078125
k( 77) = ( 0.2500000 1.0103630 0.0000000), wk = 0.0078125
k( 78) = ( 0.2500000 1.0825318 0.0000000), wk = 0.0078125
k( 79) = ( 0.2500000 1.1547005 0.0000000), wk = 0.0078125
k( 80) = ( 0.2500000 1.2268693 0.0000000), wk = 0.0078125
k( 81) = ( 0.3125000 0.1804220 0.0000000), wk = 0.0078125
k( 82) = ( 0.3125000 0.2525907 0.0000000), wk = 0.0078125
k( 83) = ( 0.3125000 0.3247595 0.0000000), wk = 0.0078125
k( 84) = ( 0.3125000 0.3969283 0.0000000), wk = 0.0078125
k( 85) = ( 0.3125000 0.4690971 0.0000000), wk = 0.0078125
k( 86) = ( 0.3125000 0.5412659 0.0000000), wk = 0.0078125
k( 87) = ( 0.3125000 0.6134347 0.0000000), wk = 0.0078125
k( 88) = ( 0.3125000 0.6856034 0.0000000), wk = 0.0078125
k( 89) = ( 0.3125000 0.7577722 0.0000000), wk = 0.0078125
k( 90) = ( 0.3125000 0.8299410 0.0000000), wk = 0.0078125
k( 91) = ( 0.3125000 0.9021098 0.0000000), wk = 0.0078125
k( 92) = ( 0.3125000 0.9742786 0.0000000), wk = 0.0078125
k( 93) = ( 0.3125000 1.0464474 0.0000000), wk = 0.0078125
k( 94) = ( 0.3125000 1.1186161 0.0000000), wk = 0.0078125
k( 95) = ( 0.3125000 1.1907849 0.0000000), wk = 0.0078125
k( 96) = ( 0.3125000 1.2629537 0.0000000), wk = 0.0078125
k( 97) = ( 0.3750000 0.2165064 0.0000000), wk = 0.0078125
k( 98) = ( 0.3750000 0.2886751 0.0000000), wk = 0.0078125
k( 99) = ( 0.3750000 0.3608439 0.0000000), wk = 0.0078125
k( 100) = ( 0.3750000 0.4330127 0.0000000), wk = 0.0078125
k( 101) = ( 0.3750000 0.5051815 0.0000000), wk = 0.0078125
k( 102) = ( 0.3750000 0.5773503 0.0000000), wk = 0.0078125
k( 103) = ( 0.3750000 0.6495191 0.0000000), wk = 0.0078125
k( 104) = ( 0.3750000 0.7216878 0.0000000), wk = 0.0078125
k( 105) = ( 0.3750000 0.7938566 0.0000000), wk = 0.0078125
k( 106) = ( 0.3750000 0.8660254 0.0000000), wk = 0.0078125
k( 107) = ( 0.3750000 0.9381942 0.0000000), wk = 0.0078125
k( 108) = ( 0.3750000 1.0103630 0.0000000), wk = 0.0078125
k( 109) = ( 0.3750000 1.0825318 0.0000000), wk = 0.0078125
k( 110) = ( 0.3750000 1.1547005 0.0000000), wk = 0.0078125
k( 111) = ( 0.3750000 1.2268693 0.0000000), wk = 0.0078125
k( 112) = ( 0.3750000 1.2990381 0.0000000), wk = 0.0078125
k( 113) = ( 0.4375000 0.2525907 0.0000000), wk = 0.0078125
k( 114) = ( 0.4375000 0.3247595 0.0000000), wk = 0.0078125
k( 115) = ( 0.4375000 0.3969283 0.0000000), wk = 0.0078125
k( 116) = ( 0.4375000 0.4690971 0.0000000), wk = 0.0078125
k( 117) = ( 0.4375000 0.5412659 0.0000000), wk = 0.0078125
k( 118) = ( 0.4375000 0.6134347 0.0000000), wk = 0.0078125
k( 119) = ( 0.4375000 0.6856034 0.0000000), wk = 0.0078125
k( 120) = ( 0.4375000 0.7577722 0.0000000), wk = 0.0078125
k( 121) = ( 0.4375000 0.8299410 0.0000000), wk = 0.0078125
k( 122) = ( 0.4375000 0.9021098 0.0000000), wk = 0.0078125
k( 123) = ( 0.4375000 0.9742786 0.0000000), wk = 0.0078125
k( 124) = ( 0.4375000 1.0464474 0.0000000), wk = 0.0078125
k( 125) = ( 0.4375000 1.1186161 0.0000000), wk = 0.0078125
k( 126) = ( 0.4375000 1.1907849 0.0000000), wk = 0.0078125
k( 127) = ( 0.4375000 1.2629537 0.0000000), wk = 0.0078125
k( 128) = ( 0.4375000 1.3351225 0.0000000), wk = 0.0078125
k( 129) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0078125
k( 130) = ( 0.5000000 0.3608439 0.0000000), wk = 0.0078125
k( 131) = ( 0.5000000 0.4330127 0.0000000), wk = 0.0078125
k( 132) = ( 0.5000000 0.5051815 0.0000000), wk = 0.0078125
k( 133) = ( 0.5000000 0.5773503 0.0000000), wk = 0.0078125
k( 134) = ( 0.5000000 0.6495191 0.0000000), wk = 0.0078125
k( 135) = ( 0.5000000 0.7216878 0.0000000), wk = 0.0078125
k( 136) = ( 0.5000000 0.7938566 0.0000000), wk = 0.0078125
k( 137) = ( 0.5000000 0.8660254 0.0000000), wk = 0.0078125
k( 138) = ( 0.5000000 0.9381942 0.0000000), wk = 0.0078125
k( 139) = ( 0.5000000 1.0103630 0.0000000), wk = 0.0078125
k( 140) = ( 0.5000000 1.0825318 0.0000000), wk = 0.0078125
k( 141) = ( 0.5000000 1.1547005 0.0000000), wk = 0.0078125
k( 142) = ( 0.5000000 1.2268693 0.0000000), wk = 0.0078125
k( 143) = ( 0.5000000 1.2990381 0.0000000), wk = 0.0078125
k( 144) = ( 0.5000000 1.3712069 0.0000000), wk = 0.0078125
k( 145) = ( 0.5625000 0.3247595 0.0000000), wk = 0.0078125
k( 146) = ( 0.5625000 0.3969283 0.0000000), wk = 0.0078125
k( 147) = ( 0.5625000 0.4690971 0.0000000), wk = 0.0078125
k( 148) = ( 0.5625000 0.5412659 0.0000000), wk = 0.0078125
k( 149) = ( 0.5625000 0.6134347 0.0000000), wk = 0.0078125
k( 150) = ( 0.5625000 0.6856034 0.0000000), wk = 0.0078125
k( 151) = ( 0.5625000 0.7577722 0.0000000), wk = 0.0078125
k( 152) = ( 0.5625000 0.8299410 0.0000000), wk = 0.0078125
k( 153) = ( 0.5625000 0.9021098 0.0000000), wk = 0.0078125
k( 154) = ( 0.5625000 0.9742786 0.0000000), wk = 0.0078125
k( 155) = ( 0.5625000 1.0464474 0.0000000), wk = 0.0078125
k( 156) = ( 0.5625000 1.1186161 0.0000000), wk = 0.0078125
k( 157) = ( 0.5625000 1.1907849 0.0000000), wk = 0.0078125
k( 158) = ( 0.5625000 1.2629537 0.0000000), wk = 0.0078125
k( 159) = ( 0.5625000 1.3351225 0.0000000), wk = 0.0078125
k( 160) = ( 0.5625000 1.4072913 0.0000000), wk = 0.0078125
k( 161) = ( 0.6250000 0.3608439 0.0000000), wk = 0.0078125
k( 162) = ( 0.6250000 0.4330127 0.0000000), wk = 0.0078125
k( 163) = ( 0.6250000 0.5051815 0.0000000), wk = 0.0078125
k( 164) = ( 0.6250000 0.5773503 0.0000000), wk = 0.0078125
k( 165) = ( 0.6250000 0.6495191 0.0000000), wk = 0.0078125
k( 166) = ( 0.6250000 0.7216878 0.0000000), wk = 0.0078125
k( 167) = ( 0.6250000 0.7938566 0.0000000), wk = 0.0078125
k( 168) = ( 0.6250000 0.8660254 0.0000000), wk = 0.0078125
k( 169) = ( 0.6250000 0.9381942 0.0000000), wk = 0.0078125
k( 170) = ( 0.6250000 1.0103630 0.0000000), wk = 0.0078125
k( 171) = ( 0.6250000 1.0825318 0.0000000), wk = 0.0078125
k( 172) = ( 0.6250000 1.1547005 0.0000000), wk = 0.0078125
k( 173) = ( 0.6250000 1.2268693 0.0000000), wk = 0.0078125
k( 174) = ( 0.6250000 1.2990381 0.0000000), wk = 0.0078125
k( 175) = ( 0.6250000 1.3712069 0.0000000), wk = 0.0078125
k( 176) = ( 0.6250000 1.4433757 0.0000000), wk = 0.0078125
k( 177) = ( 0.6875000 0.3969283 0.0000000), wk = 0.0078125
k( 178) = ( 0.6875000 0.4690971 0.0000000), wk = 0.0078125
k( 179) = ( 0.6875000 0.5412659 0.0000000), wk = 0.0078125
k( 180) = ( 0.6875000 0.6134347 0.0000000), wk = 0.0078125
k( 181) = ( 0.6875000 0.6856034 0.0000000), wk = 0.0078125
k( 182) = ( 0.6875000 0.7577722 0.0000000), wk = 0.0078125
k( 183) = ( 0.6875000 0.8299410 0.0000000), wk = 0.0078125
k( 184) = ( 0.6875000 0.9021098 0.0000000), wk = 0.0078125
k( 185) = ( 0.6875000 0.9742786 0.0000000), wk = 0.0078125
k( 186) = ( 0.6875000 1.0464474 0.0000000), wk = 0.0078125
k( 187) = ( 0.6875000 1.1186161 0.0000000), wk = 0.0078125
k( 188) = ( 0.6875000 1.1907849 0.0000000), wk = 0.0078125
k( 189) = ( 0.6875000 1.2629537 0.0000000), wk = 0.0078125
k( 190) = ( 0.6875000 1.3351225 0.0000000), wk = 0.0078125
k( 191) = ( 0.6875000 1.4072913 0.0000000), wk = 0.0078125
k( 192) = ( 0.6875000 1.4794601 0.0000000), wk = 0.0078125
k( 193) = ( 0.7500000 0.4330127 0.0000000), wk = 0.0078125
k( 194) = ( 0.7500000 0.5051815 0.0000000), wk = 0.0078125
k( 195) = ( 0.7500000 0.5773503 0.0000000), wk = 0.0078125
k( 196) = ( 0.7500000 0.6495191 0.0000000), wk = 0.0078125
k( 197) = ( 0.7500000 0.7216878 0.0000000), wk = 0.0078125
k( 198) = ( 0.7500000 0.7938566 0.0000000), wk = 0.0078125
k( 199) = ( 0.7500000 0.8660254 0.0000000), wk = 0.0078125
k( 200) = ( 0.7500000 0.9381942 0.0000000), wk = 0.0078125
k( 201) = ( 0.7500000 1.0103630 0.0000000), wk = 0.0078125
k( 202) = ( 0.7500000 1.0825318 0.0000000), wk = 0.0078125
k( 203) = ( 0.7500000 1.1547005 0.0000000), wk = 0.0078125
k( 204) = ( 0.7500000 1.2268693 0.0000000), wk = 0.0078125
k( 205) = ( 0.7500000 1.2990381 0.0000000), wk = 0.0078125
k( 206) = ( 0.7500000 1.3712069 0.0000000), wk = 0.0078125
k( 207) = ( 0.7500000 1.4433757 0.0000000), wk = 0.0078125
k( 208) = ( 0.7500000 1.5155445 0.0000000), wk = 0.0078125
k( 209) = ( 0.8125000 0.4690971 0.0000000), wk = 0.0078125
k( 210) = ( 0.8125000 0.5412659 0.0000000), wk = 0.0078125
k( 211) = ( 0.8125000 0.6134347 0.0000000), wk = 0.0078125
k( 212) = ( 0.8125000 0.6856034 0.0000000), wk = 0.0078125
k( 213) = ( 0.8125000 0.7577722 0.0000000), wk = 0.0078125
k( 214) = ( 0.8125000 0.8299410 0.0000000), wk = 0.0078125
k( 215) = ( 0.8125000 0.9021098 0.0000000), wk = 0.0078125
k( 216) = ( 0.8125000 0.9742786 0.0000000), wk = 0.0078125
k( 217) = ( 0.8125000 1.0464474 0.0000000), wk = 0.0078125
k( 218) = ( 0.8125000 1.1186161 0.0000000), wk = 0.0078125
k( 219) = ( 0.8125000 1.1907849 0.0000000), wk = 0.0078125
k( 220) = ( 0.8125000 1.2629537 0.0000000), wk = 0.0078125
k( 221) = ( 0.8125000 1.3351225 0.0000000), wk = 0.0078125
k( 222) = ( 0.8125000 1.4072913 0.0000000), wk = 0.0078125
k( 223) = ( 0.8125000 1.4794601 0.0000000), wk = 0.0078125
k( 224) = ( 0.8125000 1.5516288 0.0000000), wk = 0.0078125
k( 225) = ( 0.8750000 0.5051815 0.0000000), wk = 0.0078125
k( 226) = ( 0.8750000 0.5773503 0.0000000), wk = 0.0078125
k( 227) = ( 0.8750000 0.6495191 0.0000000), wk = 0.0078125
k( 228) = ( 0.8750000 0.7216878 0.0000000), wk = 0.0078125
k( 229) = ( 0.8750000 0.7938566 0.0000000), wk = 0.0078125
k( 230) = ( 0.8750000 0.8660254 0.0000000), wk = 0.0078125
k( 231) = ( 0.8750000 0.9381942 0.0000000), wk = 0.0078125
k( 232) = ( 0.8750000 1.0103630 0.0000000), wk = 0.0078125
k( 233) = ( 0.8750000 1.0825318 0.0000000), wk = 0.0078125
k( 234) = ( 0.8750000 1.1547005 0.0000000), wk = 0.0078125
k( 235) = ( 0.8750000 1.2268693 0.0000000), wk = 0.0078125
k( 236) = ( 0.8750000 1.2990381 0.0000000), wk = 0.0078125
k( 237) = ( 0.8750000 1.3712069 0.0000000), wk = 0.0078125
k( 238) = ( 0.8750000 1.4433757 0.0000000), wk = 0.0078125
k( 239) = ( 0.8750000 1.5155445 0.0000000), wk = 0.0078125
k( 240) = ( 0.8750000 1.5877132 0.0000000), wk = 0.0078125
k( 241) = ( 0.9375000 0.5412659 0.0000000), wk = 0.0078125
k( 242) = ( 0.9375000 0.6134347 0.0000000), wk = 0.0078125
k( 243) = ( 0.9375000 0.6856034 0.0000000), wk = 0.0078125
k( 244) = ( 0.9375000 0.7577722 0.0000000), wk = 0.0078125
k( 245) = ( 0.9375000 0.8299410 0.0000000), wk = 0.0078125
k( 246) = ( 0.9375000 0.9021098 0.0000000), wk = 0.0078125
k( 247) = ( 0.9375000 0.9742786 0.0000000), wk = 0.0078125
k( 248) = ( 0.9375000 1.0464474 0.0000000), wk = 0.0078125
k( 249) = ( 0.9375000 1.1186161 0.0000000), wk = 0.0078125
k( 250) = ( 0.9375000 1.1907849 0.0000000), wk = 0.0078125
k( 251) = ( 0.9375000 1.2629537 0.0000000), wk = 0.0078125
k( 252) = ( 0.9375000 1.3351225 0.0000000), wk = 0.0078125
k( 253) = ( 0.9375000 1.4072913 0.0000000), wk = 0.0078125
k( 254) = ( 0.9375000 1.4794601 0.0000000), wk = 0.0078125
k( 255) = ( 0.9375000 1.5516288 0.0000000), wk = 0.0078125
k( 256) = ( 0.9375000 1.6237976 0.0000000), wk = 0.0078125

PseudoPot. # 1 for C read from file:
./C_PZ_r.oncvpsp.upf
MD5 check sum: 8244e5e5a9dbe7466d722c8d0ea51c4b
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1234 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
EPW : 2.45s CPU 7.94s WALL

EPW : 26.30s CPU 32.25s WALL

No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 16 x 16 x 1 electronic grid
-------------------------------------------------------------------

Spin CASE ( default = unpolarized )

Initializing Wannier90


Initial Wannier projections

( 0.16470 -0.16594 0.50000) : l = -2 mr = 1
( 0.16470 -0.16594 0.50000) : l = -2 mr = 2
( 0.16470 -0.16594 0.50000) : l = -2 mr = 3
( 0.16470 -0.16594 0.50000) : l = 1 mr = 1
( 0.82848 0.16595 0.50000) : l = -2 mr = 1
( 0.82848 0.16595 0.50000) : l = -2 mr = 2
( 0.82848 0.16595 0.50000) : l = -2 mr = 3
( 0.82848 0.16595 0.50000) : l = 1 mr = 1

- Number of bands is ( 20)
- Number of wannier functions is ( 8)
- All guiding functions are given

Reading data about k-point neighbours

- All neighbours are found

AMN
k points = 256 in 4 pools
1 of 64 on ionode
2 of 64 on ionode
3 of 64 on ionode
4 of 64 on ionode
5 of 64 on ionode
6 of 64 on ionode
7 of 64 on ionode
8 of 64 on ionode
9 of 64 on ionode
10 of 64 on ionode
11 of 64 on ionode
12 of 64 on ionode
13 of 64 on ionode
14 of 64 on ionode
15 of 64 on ionode
16 of 64 on ionode
17 of 64 on ionode
18 of 64 on ionode
19 of 64 on ionode
20 of 64 on ionode
21 of 64 on ionode
22 of 64 on ionode
23 of 64 on ionode
24 of 64 on ionode
25 of 64 on ionode
26 of 64 on ionode
27 of 64 on ionode
28 of 64 on ionode
29 of 64 on ionode
30 of 64 on ionode
31 of 64 on ionode
32 of 64 on ionode
33 of 64 on ionode
34 of 64 on ionode
35 of 64 on ionode
36 of 64 on ionode
37 of 64 on ionode
38 of 64 on ionode
39 of 64 on ionode
40 of 64 on ionode
41 of 64 on ionode
42 of 64 on ionode
43 of 64 on ionode
44 of 64 on ionode
45 of 64 on ionode
46 of 64 on ionode
47 of 64 on ionode
48 of 64 on ionode
49 of 64 on ionode
50 of 64 on ionode
51 of 64 on ionode
52 of 64 on ionode
53 of 64 on ionode
54 of 64 on ionode
55 of 64 on ionode
56 of 64 on ionode
57 of 64 on ionode
58 of 64 on ionode
59 of 64 on ionode
60 of 64 on ionode
61 of 64 on ionode
62 of 64 on ionode
63 of 64 on ionode
64 of 64 on ionode

AMN calculated

MMN
k points = 256 in 4 pools
1 of 64 on ionode
2 of 64 on ionode
3 of 64 on ionode
4 of 64 on ionode
5 of 64 on ionode
6 of 64 on ionode
7 of 64 on ionode
8 of 64 on ionode
9 of 64 on ionode
10 of 64 on ionode
11 of 64 on ionode
12 of 64 on ionode
13 of 64 on ionode
14 of 64 on ionode
15 of 64 on ionode
16 of 64 on ionode
17 of 64 on ionode
18 of 64 on ionode
19 of 64 on ionode
20 of 64 on ionode
21 of 64 on ionode
22 of 64 on ionode
23 of 64 on ionode
24 of 64 on ionode
25 of 64 on ionode
26 of 64 on ionode
27 of 64 on ionode
28 of 64 on ionode
29 of 64 on ionode
30 of 64 on ionode
31 of 64 on ionode
32 of 64 on ionode
33 of 64 on ionode
34 of 64 on ionode
35 of 64 on ionode
36 of 64 on ionode
37 of 64 on ionode
38 of 64 on ionode
39 of 64 on ionode
40 of 64 on ionode
41 of 64 on ionode
42 of 64 on ionode
43 of 64 on ionode
44 of 64 on ionode
45 of 64 on ionode
46 of 64 on ionode
47 of 64 on ionode
48 of 64 on ionode
49 of 64 on ionode
50 of 64 on ionode
51 of 64 on ionode
52 of 64 on ionode
53 of 64 on ionode
54 of 64 on ionode
55 of 64 on ionode
56 of 64 on ionode
57 of 64 on ionode
58 of 64 on ionode
59 of 64 on ionode
60 of 64 on ionode
61 of 64 on ionode
62 of 64 on ionode
63 of 64 on ionode
64 of 64 on ionode
MMN calculated

Running Wannier90

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

( -0.04961 -0.02897 -10.29072) : 14.08608
( 0.17922 -0.31701 10.11091) : 13.73902
( 0.43903 -0.08427 -10.05929) : 12.13291
( 0.25145 -0.15432 10.29301) : 6.06580
( 0.69381 0.32763 10.25768) : 13.66988
( 0.62538 0.01288 -10.31128) : 12.99280
( 0.75670 0.09461 -10.29063) : 12.20798
( 0.74427 0.13245 10.28157) : 5.59950


Wed Jun 13, 2018 6:55 am
Profile E-mail

Joined: Sat Mar 03, 2018 7:37 am
Posts: 66
University: IIIT Allahabad
Post Re: Problem with a2f of Graphene
Dear Experts,
In the output a2f file , I am getting some star printed column and also the eliashberg function shows a triangular like nature.I would like to know the way to make my result continuous and converged.Is this because of low k and q fine grid?I need to know about it. Please suggest.

Thanks and regards,
Anindya Bose


Thu Jun 14, 2018 8:06 am
Profile E-mail

Joined: Sat Mar 03, 2018 7:37 am
Posts: 66
University: IIIT Allahabad
Post Re: Problem with a2f of Graphene
Dear Experts,
I am looking for a valuable suggestion, kindly help.

Thanks and regards,
Anindya Bose


Tue Jun 19, 2018 1:11 pm
Profile E-mail

Joined: Sat Mar 03, 2018 7:37 am
Posts: 66
University: IIIT Allahabad
Post Re: Problem with a2f of Graphene
Dear Experts,
Here I have uploaded the the output a2f file.Please have a look on this.Why the star printed rows are coming? What else I can do here to achieve convergence? Please suggest.

Link: https://files.fm/u/y9b92ych

Thanks and regards,
Anindya Bose


Tue Jun 26, 2018 5:47 am
Profile E-mail

Joined: Sat Mar 03, 2018 7:37 am
Posts: 66
University: IIIT Allahabad
Post Re: Problem with a2f of Graphene
Dear Dr. Samuel Poncé,
Please suggest me, why this is happening here? How can I remove the star printed rows? Can I get convergence by increasing k and q fine grid further?

Thanks and regards,
Anindya Bose


Tue Jun 26, 2018 6:23 am
Profile E-mail
Site Admin
User avatar

Joined: Wed Jan 13, 2016 7:25 pm
Posts: 507
University: Oxford
Post Re: Problem with a2f of Graphene
Dear Anindya Bose,

You could remove the * by modifying the code to get a fixed format (like exponential with fixed number of digit).

However this will not solve your problem. Indeed the number you are getting are unphysically large and this is the reason for the stars (*).

You should instead try to solve the issue. You should be able to improve by increase the smearing degaussXX and by increasing the fine grids.

Best wishes,
Samuel

_________________
Dr. Samuel Poncé
Department of Materials
University of Oxford
Parks Road
Oxford OX1 3PH, UK


Tue Jun 26, 2018 9:25 am
Profile E-mail

Joined: Sat Mar 03, 2018 7:37 am
Posts: 66
University: IIIT Allahabad
Post Re: Problem with a2f of Graphene
Dear Dr Ponce,
I have taken degaussw=0.1 and nkf=nqf=200×200×1.Should I increase degaussw and fine grid simultaneously to achieve convergence or I have to increase anyone of it?

Thanks and regards,
Anindya Bose


Tue Jun 26, 2018 11:51 am
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