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Regarding calculation of scatterring rate 
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Joined: Wed May 09, 2018 11:04 am
Posts: 2
University: IIIT ALLAHABAD
Post Regarding calculation of scatterring rate
Sir ,
I want to calculate scattering rate of low buckled silicene. There is error "NaN " . Please tell me the meaning and reason of this error. (I have deleted few lines becoz of space)
:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
EPW.IN
:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::

--
&inputepw
prefix = 'si',
amass(1) = 28.0855
outdir = './'

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

epwwrite = .true.
epwread = .false.

efermi_read = .true.
fermi_energy = -1.2946 !ev


nbndsub = 8 !! Number of wannier functions to utilize.
nbndskip = 0

wannierize = .true.
num_iter = 50000 !!!! keep this high, more iteration are needed some time to converge spread
dis_win_max = 17.0d0
dis_win_min = -3
dis_froz_max = -1.5d0
dis_froz_min = -2.5d0
proj(1) = 'si:sp3'



wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.0 0.0 0.0 M 0.5 -0.5 0.0'
wdata(4) = 'M 0.5 -0.5 0.0 K 0.667 -0.333 0.0'
wdata(5) = 'K 0.667 -0.333 0.00 G 0.00 0.0 0.0'
wdata(6) = 'G 0.0 0.0 0.0 A 0.0 0.0 0.5'
wdata(9) = 'end kpoint_path'
wdata(10) = 'bands_plot_format = gnuplot'

iverbosity = 0

elecselfen = .true. !! this flag if true will give u tau


fsthick = 4 ! eV
eptemp = 300.0 ! K


dvscf_dir = '../phonons/save'
filkf = './band.dat'
! nkf1 = 20
! nkf2 = 20
! nkf3 = 1

nqf1 = 14
nqf2 = 14
nqf3 = 1

nk1 = 14
nk2 = 14
nk3 = 1

nq1 = 7
nq2 = 7
nq3 = 1

/
8 cartesian
0.000000000 0.000000000 0.000000000
0.000000000 0.163063446 0.000000000
0.000000000 0.326126891 0.000000000
0.000000000 0.489190337 0.000000000
0.141217086 0.244595168 0.000000000
0.141217086 0.407658614 0.000000000
0.141217086 0.570722059 0.000000000
0.282434173 0.489190337 0.000000000



:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
EPW.OUT
:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::


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

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


Program EPW v.5.0.0 starts on 4Mar2019 at 22:41:45

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 1 processors

MPI processes distributed on 1 nodes

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine epw_readin (5010):
reading input_epw namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------

``: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.5.0.0 starts on 4Mar2019 at 22:42:12

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 1 processors

MPI processes distributed on 1 nodes

Reading data from directory:
./si.save/

IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 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 1069 517 211 74685 26367 6701


--

bravais-lattice index = 0
lattice parameter (a_0) = 7.2245 a.u.
unit-cell volume = 905.5236 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 36.0000 Ry
charge density cut-off = 288.0000 Ry
convergence threshold = 0.0E+00
beta = 0.0000
number of iterations used = 0
Exchange-correlation = PBE ( 1 4 3 4 0 0)


celldm(1)= 7.30842 celldm(2)= 0.00000 celldm(3)= 2.67854
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000

crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0116 0.0000 0.0000 )
a(2) = ( -0.5058 0.8761 0.0000 )
a(3) = ( 0.0000 0.0000 2.7096 )

reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 0.9885 0.5707 -0.0000 )
b(2) = ( 0.0000 1.1414 0.0000 )
b(3) = ( 0.0000 -0.0000 0.3691 )


Atoms inside the unit cell:

Cartesian axes

site n. atom mass positions (a_0 units)
1 Si 28.0879 tau( 1) = ( -0.25290 0.73007 2.19863 )
2 Si 28.0879 tau( 2) = ( 0.75871 0.14601 2.31745 )

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


G cutoff = 380.7594 ( 74685 G-vectors) FFT grid: ( 40, 40,108)
G cutoff = 190.3797 ( 26367 G-vectors) smooth grid: ( 27, 27, 27)
number of k points= 196
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0102041
k( 2) = ( 0.0000000 0.0815317 0.0000000), wk = 0.0102041
k( 3) = ( 0.0000000 0.1630634 0.0000000), wk = 0.0102041
k( 4) = ( 0.0000000 0.2445952 0.0000000), wk = 0.0102041
k( 5) = ( 0.0000000 0.3261269 0.0000000), wk = 0.0102041
k( 6) = ( 0.0000000 0.4076586 0.0000000), wk = 0.0102041
k( 7) = ( 0.0000000 0.4891903 0.0000000), wk = 0.0102041
k( 8) = ( 0.0000000 0.5707221 0.0000000), wk = 0.0102041
k( 9) = ( 0.0000000 0.6522538 0.0000000), wk = 0.0102041
k( 10) = ( 0.0000000 0.7337855 0.0000000), wk = 0.0102041
k( 11) = ( 0.0000000 0.8153172 0.0000000), wk = 0.0102041
k( 12) = ( 0.0000000 0.8968490 0.0000000), wk = 0.0102041
k( 13) = ( 0.0000000 0.9783807 0.0000000), wk = 0.0102041
k( 14) = ( 0.0000000 1.0599124 0.0000000), wk = 0.0102041
k( 15) = ( 0.0706085 0.0407659 0.0000000), wk = 0.0102041
k( 16) = ( 0.0706085 0.1222976 0.0000000), wk = 0.0102041
k( 17) = ( 0.0706085 0.2038293 0.0000000), wk = 0.0102041
k( 18) = ( 0.0706085 0.2853610 0.0000000), wk = 0.0102041
k( 19) = ( 0.0706085 0.3668928 0.0000000), wk = 0.0102041
k( 20) = ( 0.0706085 0.4484245 0.0000000), wk = 0.0102041
k( 21) = ( 0.0706085 0.5299562 0.0000000), wk = 0.0102041
k( 22) = ( 0.0706085 0.6114879 0.0000000), wk = 0.0102041
k( 23) = ( 0.0706085 0.6930196 0.0000000), wk = 0.0102041
k( 24) = ( 0.0706085 0.7745514 0.0000000), wk = 0.0102041
k( 25) = ( 0.0706085 0.8560831 0.0000000), wk = 0.0102041
k( 26) = ( 0.0706085 0.9376148 0.0000000), wk = 0.0102041
k( 27) = ( 0.0706085 1.0191465 0.0000000), wk = 0.0102041
k( 28) = ( 0.0706085 1.1006783 0.0000000), wk = 0.0102041
k( 29) = ( 0.1412171 0.0815317 0.0000000), wk = 0.0102041
k( 30) = ( 0.1412171 0.1630634 0.0000000), wk = 0.0102041
k( 31) = ( 0.1412171 0.2445952 0.0000000), wk = 0.0102041
k( 32) = ( 0.1412171 0.3261269 0.0000000), wk = 0.0102041
k( 33) = ( 0.1412171 0.4076586 0.0000000), wk = 0.0102041
k( 34) = ( 0.1412171 0.4891903 0.0000000), wk = 0.0102041
k( 35) = ( 0.1412171 0.5707221 0.0000000), wk = 0.0102041
k( 36) = ( 0.1412171 0.6522538 0.0000000), wk = 0.0102041
k( 37) = ( 0.1412171 0.7337855 0.0000000), wk = 0.0102041
k( 38) = ( 0.1412171 0.8153172 0.0000000), wk = 0.0102041
k( 39) = ( 0.1412171 0.8968489 0.0000000), wk = 0.0102041
k( 40) = ( 0.1412171 0.9783807 0.0000000), wk = 0.0102041
k( 41) = ( 0.1412171 1.0599124 0.0000000), wk = 0.0102041
k( 42) = ( 0.1412171 1.1414441 0.0000000), wk = 0.0102041
k( 43) = ( 0.2118256 0.1222976 0.0000000), wk = 0.0102041
k( 44) = ( 0.2118256 0.2038293 0.0000000), wk = 0.0102041
k( 45) = ( 0.2118256 0.2853610 0.0000000), wk = 0.0102041
k( 46) = ( 0.2118256 0.3668927 0.0000000), wk = 0.0102041
k( 47) = ( 0.2118256 0.4484245 0.0000000), wk = 0.0102041
k( 48) = ( 0.2118256 0.5299562 0.0000000), wk = 0.0102041
k( 49) = ( 0.2118256 0.6114879 0.0000000), wk = 0.0102041
k( 50) = ( 0.2118256 0.6930196 0.0000000), wk = 0.0102041
k( 51) = ( 0.2118256 0.7745514 0.0000000), wk = 0.0102041
k( 52) = ( 0.2118256 0.8560831 0.0000000), wk = 0.0102041
k( 53) = ( 0.2118256 0.9376148 0.0000000), wk = 0.0102041
k( 54) = ( 0.2118256 1.0191465 0.0000000), wk = 0.0102041
k( 55) = ( 0.2118256 1.1006783 0.0000000), wk = 0.0102041
k( 56) = ( 0.2118256 1.1822100 0.0000000), wk = 0.0102041
k( 57) = ( 0.2824342 0.1630634 0.0000000), wk = 0.0102041
k( 58) = ( 0.2824342 0.2445952 0.0000000), wk = 0.0102041
k( 59) = ( 0.2824342 0.3261269 0.0000000), wk = 0.0102041
k( 60) = ( 0.2824342 0.4076586 0.0000000), wk = 0.0102041
k( 61) = ( 0.2824342 0.4891903 0.0000000), wk = 0.0102041
k( 62) = ( 0.2824342 0.5707221 0.0000000), wk = 0.0102041
k( 63) = ( 0.2824342 0.6522538 0.0000000), wk = 0.0102041
k( 64) = ( 0.2824342 0.7337855 0.0000000), wk = 0.0102041
k( 65) = ( 0.2824342 0.8153172 0.0000000), wk = 0.0102041
k( 66) = ( 0.2824342 0.8968489 0.0000000), wk = 0.0102041
k( 67) = ( 0.2824342 0.9783807 0.0000000), wk = 0.0102041
k( 68) = ( 0.2824342 1.0599124 0.0000000), wk = 0.0102041
k( 69) = ( 0.2824342 1.1414441 0.0000000), wk = 0.0102041
k( 70) = ( 0.2824342 1.2229758 0.0000000), wk = 0.0102041
k( 71) = ( 0.3530427 0.2038293 0.0000000), wk = 0.0102041
k( 72) = ( 0.3530427 0.2853610 0.0000000), wk = 0.0102041
k( 73) = ( 0.3530427 0.3668928 0.0000000), wk = 0.0102041
k( 74) = ( 0.3530427 0.4484245 0.0000000), wk = 0.0102041
k( 75) = ( 0.3530427 0.5299562 0.0000000), wk = 0.0102041
k( 76) = ( 0.3530427 0.6114879 0.0000000), wk = 0.0102041
k( 77) = ( 0.3530427 0.6930196 0.0000000), wk = 0.0102041
k( 78) = ( 0.3530427 0.7745514 0.0000000), wk = 0.0102041
k( 79) = ( 0.3530427 0.8560831 0.0000000), wk = 0.0102041
k( 80) = ( 0.3530427 0.9376148 0.0000000), wk = 0.0102041
k( 81) = ( 0.3530427 1.0191465 0.0000000), wk = 0.0102041
k( 82) = ( 0.3530427 1.1006783 0.0000000), wk = 0.0102041
k( 83) = ( 0.3530427 1.1822100 0.0000000), wk = 0.0102041
k( 84) = ( 0.3530427 1.2637417 0.0000000), wk = 0.0102041
k( 85) = ( 0.4236513 0.2445952 0.0000000), wk = 0.0102041
k( 86) = ( 0.4236513 0.3261269 0.0000000), wk = 0.0102041
k( 87) = ( 0.4236513 0.4076586 0.0000000), wk = 0.0102041
k( 88) = ( 0.4236513 0.4891903 0.0000000), wk = 0.0102041
k( 89) = ( 0.4236513 0.5707221 0.0000000), wk = 0.0102041
k( 90) = ( 0.4236513 0.6522538 0.0000000), wk = 0.0102041
k( 91) = ( 0.4236513 0.7337855 0.0000000), wk = 0.0102041
k( 92) = ( 0.4236513 0.8153172 0.0000000), wk = 0.0102041
k( 93) = ( 0.4236513 0.8968489 0.0000000), wk = 0.0102041
k( 94) = ( 0.4236513 0.9783807 0.0000000), wk = 0.0102041
k( 95) = ( 0.4236513 1.0599124 0.0000000), wk = 0.0102041
k( 96) = ( 0.4236513 1.1414441 0.0000000), wk = 0.0102041
k( 97) = ( 0.4236513 1.2229758 0.0000000), wk = 0.0102041
k( 98) = ( 0.4236513 1.3045076 0.0000000), wk = 0.0102041
k( 99) = ( 0.4942598 0.2853610 0.0000000), wk = 0.0102041
k( 100) = ( 0.4942598 0.3668928 0.0000000), wk = 0.0102041
k( 101) = ( 0.4942598 0.4484245 0.0000000), wk = 0.0102041
k( 102) = ( 0.4942598 0.5299562 0.0000000), wk = 0.0102041
k( 103) = ( 0.4942598 0.6114879 0.0000000), wk = 0.0102041
k( 104) = ( 0.4942598 0.6930196 0.0000000), wk = 0.0102041
k( 105) = ( 0.4942598 0.7745514 0.0000000), wk = 0.0102041
k( 106) = ( 0.4942598 0.8560831 0.0000000), wk = 0.0102041
k( 107) = ( 0.4942598 0.9376148 0.0000000), wk = 0.0102041
k( 108) = ( 0.4942598 1.0191465 0.0000000), wk = 0.0102041
k( 109) = ( 0.4942598 1.1006783 0.0000000), wk = 0.0102041
k( 110) = ( 0.4942598 1.1822100 0.0000000), wk = 0.0102041
k( 111) = ( 0.4942598 1.2637417 0.0000000), wk = 0.0102041
k( 112) = ( 0.4942598 1.3452734 0.0000000), wk = 0.0102041
k( 113) = ( 0.5648683 0.3261269 0.0000000), wk = 0.0102041
k( 114) = ( 0.5648683 0.4076586 0.0000000), wk = 0.0102041
k( 115) = ( 0.5648683 0.4891903 0.0000000), wk = 0.0102041
k( 116) = ( 0.5648683 0.5707221 0.0000000), wk = 0.0102041
k( 117) = ( 0.5648683 0.6522538 0.0000000), wk = 0.0102041
k( 118) = ( 0.5648683 0.7337855 0.0000000), wk = 0.0102041
k( 119) = ( 0.5648683 0.8153172 0.0000000), wk = 0.0102041
k( 120) = ( 0.5648683 0.8968489 0.0000000), wk = 0.0102041
k( 121) = ( 0.5648683 0.9783807 0.0000000), wk = 0.0102041
k( 122) = ( 0.5648683 1.0599124 0.0000000), wk = 0.0102041
k( 123) = ( 0.5648683 1.1414441 0.0000000), wk = 0.0102041
k( 124) = ( 0.5648683 1.2229758 0.0000000), wk = 0.0102041
k( 125) = ( 0.5648683 1.3045076 0.0000000), wk = 0.0102041
k( 126) = ( 0.5648683 1.3860393 0.0000000), wk = 0.0102041
k( 127) = ( 0.6354769 0.3668928 0.0000000), wk = 0.0102041
k( 128) = ( 0.6354769 0.4484245 0.0000000), wk = 0.0102041
k( 129) = ( 0.6354769 0.5299562 0.0000000), wk = 0.0102041
k( 130) = ( 0.6354769 0.6114879 0.0000000), wk = 0.0102041
k( 131) = ( 0.6354769 0.6930196 0.0000000), wk = 0.0102041
k( 132) = ( 0.6354769 0.7745514 0.0000000), wk = 0.0102041
k( 133) = ( 0.6354769 0.8560831 0.0000000), wk = 0.0102041
k( 134) = ( 0.6354769 0.9376148 0.0000000), wk = 0.0102041
k( 135) = ( 0.6354769 1.0191465 0.0000000), wk = 0.0102041
k( 136) = ( 0.6354769 1.1006783 0.0000000), wk = 0.0102041
k( 137) = ( 0.6354769 1.1822100 0.0000000), wk = 0.0102041
k( 138) = ( 0.6354769 1.2637417 0.0000000), wk = 0.0102041
k( 139) = ( 0.6354769 1.3452734 0.0000000), wk = 0.0102041
k( 140) = ( 0.6354769 1.4268051 0.0000000), wk = 0.0102041
k( 141) = ( 0.7060854 0.4076586 0.0000000), wk = 0.0102041
k( 142) = ( 0.7060854 0.4891903 0.0000000), wk = 0.0102041
k( 143) = ( 0.7060854 0.5707221 0.0000000), wk = 0.0102041
k( 144) = ( 0.7060854 0.6522538 0.0000000), wk = 0.0102041
k( 145) = ( 0.7060854 0.7337855 0.0000000), wk = 0.0102041
k( 146) = ( 0.7060854 0.8153172 0.0000000), wk = 0.0102041
k( 147) = ( 0.7060854 0.8968489 0.0000000), wk = 0.0102041
k( 148) = ( 0.7060854 0.9783807 0.0000000), wk = 0.0102041
k( 149) = ( 0.7060854 1.0599124 0.0000000), wk = 0.0102041
k( 150) = ( 0.7060854 1.1414441 0.0000000), wk = 0.0102041
k( 151) = ( 0.7060854 1.2229758 0.0000000), wk = 0.0102041
k( 152) = ( 0.7060854 1.3045076 0.0000000), wk = 0.0102041
k( 153) = ( 0.7060854 1.3860393 0.0000000), wk = 0.0102041
k( 154) = ( 0.7060854 1.4675710 0.0000000), wk = 0.0102041
k( 155) = ( 0.7766940 0.4484245 0.0000000), wk = 0.0102041
k( 156) = ( 0.7766940 0.5299562 0.0000000), wk = 0.0102041
k( 157) = ( 0.7766940 0.6114879 0.0000000), wk = 0.0102041
k( 158) = ( 0.7766940 0.6930196 0.0000000), wk = 0.0102041
k( 159) = ( 0.7766940 0.7745514 0.0000000), wk = 0.0102041
k( 160) = ( 0.7766940 0.8560831 0.0000000), wk = 0.0102041
k( 161) = ( 0.7766940 0.9376148 0.0000000), wk = 0.0102041
k( 162) = ( 0.7766940 1.0191465 0.0000000), wk = 0.0102041
k( 163) = ( 0.7766940 1.1006783 0.0000000), wk = 0.0102041
k( 164) = ( 0.7766940 1.1822100 0.0000000), wk = 0.0102041
k( 165) = ( 0.7766940 1.2637417 0.0000000), wk = 0.0102041
k( 166) = ( 0.7766940 1.3452734 0.0000000), wk = 0.0102041
k( 167) = ( 0.7766940 1.4268052 0.0000000), wk = 0.0102041
k( 168) = ( 0.7766940 1.5083369 0.0000000), wk = 0.0102041
k( 169) = ( 0.8473025 0.4891903 0.0000000), wk = 0.0102041
k( 170) = ( 0.8473025 0.5707221 0.0000000), wk = 0.0102041
k( 171) = ( 0.8473025 0.6522538 0.0000000), wk = 0.0102041
k( 172) = ( 0.8473025 0.7337855 0.0000000), wk = 0.0102041
k( 173) = ( 0.8473025 0.8153172 0.0000000), wk = 0.0102041
k( 174) = ( 0.8473025 0.8968490 0.0000000), wk = 0.0102041
k( 175) = ( 0.8473025 0.9783807 0.0000000), wk = 0.0102041
k( 176) = ( 0.8473025 1.0599124 0.0000000), wk = 0.0102041
k( 177) = ( 0.8473025 1.1414441 0.0000000), wk = 0.0102041
k( 178) = ( 0.8473025 1.2229758 0.0000000), wk = 0.0102041
k( 179) = ( 0.8473025 1.3045076 0.0000000), wk = 0.0102041
k( 180) = ( 0.8473025 1.3860393 0.0000000), wk = 0.0102041
k( 181) = ( 0.8473025 1.4675710 0.0000000), wk = 0.0102041
k( 182) = ( 0.8473025 1.5491027 0.0000000), wk = 0.0102041
k( 183) = ( 0.9179111 0.5299562 0.0000000), wk = 0.0102041
k( 184) = ( 0.9179111 0.6114879 0.0000000), wk = 0.0102041
k( 185) = ( 0.9179111 0.6930196 0.0000000), wk = 0.0102041
k( 186) = ( 0.9179111 0.7745514 0.0000000), wk = 0.0102041
k( 187) = ( 0.9179111 0.8560831 0.0000000), wk = 0.0102041
k( 188) = ( 0.9179111 0.9376148 0.0000000), wk = 0.0102041
k( 189) = ( 0.9179111 1.0191465 0.0000000), wk = 0.0102041
k( 190) = ( 0.9179111 1.1006783 0.0000000), wk = 0.0102041
k( 191) = ( 0.9179111 1.1822100 0.0000000), wk = 0.0102041
k( 192) = ( 0.9179111 1.2637417 0.0000000), wk = 0.0102041
k( 193) = ( 0.9179111 1.3452734 0.0000000), wk = 0.0102041
k( 194) = ( 0.9179111 1.4268052 0.0000000), wk = 0.0102041
k( 195) = ( 0.9179111 1.5083369 0.0000000), wk = 0.0102041
k( 196) = ( 0.9179111 1.5898686 0.0000000), wk = 0.0102041

PseudoPot. # 1 for Si read from file:
../../pp/Si.upf
MD5 check sum: 02fab3f35e82123ef5bf1cb05d5b1a5e
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1510 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
EPW : 2.49s CPU 8.02s WALL

EPW : 22.32s CPU 27.92s WALL

No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 14 x 14 x 1 electronic grid
-------------------------------------------------------------------

Spin CASE ( default = unpolarized )

Initializing Wannier90


Initial Wannier projections

( 0.16667 0.83333 0.81141) : l = -3 mr = 1
( 0.16667 0.83333 0.81141) : l = -3 mr = 2
( 0.16667 0.83333 0.81141) : l = -3 mr = 3
( 0.16667 0.83333 0.81141) : l = -3 mr = 4
( 0.83333 0.16667 0.85526) : l = -3 mr = 1
( 0.83333 0.16667 0.85526) : l = -3 mr = 2
( 0.83333 0.16667 0.85526) : l = -3 mr = 3
( 0.83333 0.16667 0.85526) : l = -3 mr = 4

- Number of bands is ( 20)
- Number of total bands is ( 20)
- Number of excluded bands is ( 0)
- Number of wannier functions is ( 8)
- All guiding functions are given

Reading data about k-point neighbours

- All neighbours are found

AMN
k points = 196 in 1 pools
1 of 196 on ionode
2 of 196 on ionode
3 of 196 on ionode
4 of 196 on ionode
5 of 196 on ionode
6 of 196 on ionode
7 of 196 on ionode
8 of 196 on ionode
9 of 196 on ionode
10 of 196 on ionode

.
.
.
.
..

195 of 196 on ionode
196 of 196 on ionode

AMN calculated

MMN
k points = 196 in 1 pools
1 of 196 on ionode
2 of 196 on ionode
3 of 196 on ionode
4 of 196 on ionode
5 of 196 on ionode
6 of 196 on ionode
7 of 196 on ionode
8 of 196 on ionode
9 of 196 on ionode
10 of 196 on ionode
11 of 196 on ionode

.
.
.
.
..

194 of 196 on ionode
195 of 196 on ionode
196 of 196 on ionode
MMN calculated

Running Wannier90

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

( 0.32019 0.96812 -0.30935) : 5.22962
( -0.24760 0.72184 -0.29009) : 4.63339
( -0.71880 1.00315 -0.39109) : 4.80170
( -0.35201 0.19544 -0.35425) : 4.81408
( 0.71489 0.14344 -0.39625) : 15.89283
( 1.25224 0.00151 -0.60294) : 4.67283
( 0.62593 0.64801 -0.60401) : 4.65411
( 0.37421 -0.21622 -0.59913) : 4.71844

-------------------------------------------------------------------
WANNIER : 2286.42s CPU 2290.58s WALL ( 1 calls)
-------------------------------------------------------------------

Dipole matrix elements calculated


Calculating kmap and kgmap
Progress kmap: ########################################
Progress kgmap: ########################################
kmaps : 72.94s CPU 73.01s WALL ( 1 calls)
Symmetries of bravais lattice: 24
Symmetries of crystal: 12


===================================================================
irreducible q point # 1
===================================================================

Symmetries of small group of q: 12
in addition sym. q -> -q+G:

Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Imposing acoustic sum rule on the dynamical matrix

q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )


===================================================================
irreducible q point # 2
===================================================================

Symmetries of small group of q: 2

Number of q in the star = 6
List of q in the star:
1 0.000000000 0.163063446 0.000000000
2 -0.141217087 -0.081531723 0.000000000
3 0.141217087 -0.081531723 0.000000000
4 -0.141217087 0.081531723 0.000000000
5 0.141217087 0.081531723 0.000000000
6 0.000000000 -0.163063446 0.000000000

q( 2 ) = ( 0.0000000 0.1630634 0.0000000 )
q( 3 ) = ( -0.1412171 -0.0815317 0.0000000 )
q( 4 ) = ( 0.1412171 -0.0815317 0.0000000 )
q( 5 ) = ( -0.1412171 0.0815317 0.0000000 )
q( 6 ) = ( 0.1412171 0.0815317 0.0000000 )
q( 7 ) = ( 0.0000000 -0.1630634 0.0000000 )


===================================================================
irreducible q point # 3
===================================================================

Symmetries of small group of q: 2

Number of q in the star = 6
List of q in the star:
1 0.000000000 0.326126891 0.000000000
2 -0.282434173 -0.163063445 0.000000000
3 0.282434173 -0.163063446 0.000000000
4 -0.282434173 0.163063446 0.000000000
5 0.282434173 0.163063445 0.000000000
6 0.000000000 -0.326126891 0.000000000

q( 8 ) = ( 0.0000000 0.3261269 0.0000000 )
q( 9 ) = ( -0.2824342 -0.1630634 0.0000000 )
q( 10 ) = ( 0.2824342 -0.1630634 0.0000000 )
q( 11 ) = ( -0.2824342 0.1630634 0.0000000 )
q( 12 ) = ( 0.2824342 0.1630634 0.0000000 )
q( 13 ) = ( 0.0000000 -0.3261269 0.0000000 )


===================================================================
irreducible q point # 4
===================================================================

Symmetries of small group of q: 2

Number of q in the star = 6
List of q in the star:
1 0.000000000 0.489190337 0.000000000
2 -0.423651259 -0.244595168 0.000000000
3 0.423651259 -0.244595169 0.000000000
4 -0.423651259 0.244595169 0.000000000
5 0.423651259 0.244595168 0.000000000
6 0.000000000 -0.489190337 0.000000000

q( 14 ) = ( 0.0000000 0.4891903 0.0000000 )
q( 15 ) = ( -0.4236513 -0.2445952 0.0000000 )
q( 16 ) = ( 0.4236513 -0.2445952 0.0000000 )
q( 17 ) = ( -0.4236513 0.2445952 0.0000000 )
q( 18 ) = ( 0.4236513 0.2445952 0.0000000 )
q( 19 ) = ( 0.0000000 -0.4891903 0.0000000 )


===================================================================
irreducible q point # 5
===================================================================

Symmetries of small group of q: 2

Number of q in the star = 6
List of q in the star:
1 0.141217086 0.244595168 0.000000000
2 -0.282434172 -0.000000000 0.000000000
3 0.141217086 -0.244595168 0.000000000
4 -0.141217086 0.244595168 0.000000000
5 -0.141217086 -0.244595168 0.000000000
6 0.282434172 0.000000000 0.000000000

q( 20 ) = ( 0.1412171 0.2445952 0.0000000 )
q( 21 ) = ( -0.2824342 -0.0000000 0.0000000 )
q( 22 ) = ( 0.1412171 -0.2445952 0.0000000 )
q( 23 ) = ( -0.1412171 0.2445952 0.0000000 )
q( 24 ) = ( -0.1412171 -0.2445952 0.0000000 )
q( 25 ) = ( 0.2824342 0.0000000 0.0000000 )


===================================================================
irreducible q point # 6
===================================================================

Symmetries of small group of q: 1

Number of q in the star = 12
List of q in the star:
1 0.141217086 0.407658614 0.000000000
2 0.282434173 0.326126891 0.000000000
3 -0.423651259 -0.081531723 0.000000000
4 0.282434173 -0.326126891 0.000000000
5 -0.423651259 0.081531723 0.000000000
6 -0.141217086 0.407658614 0.000000000
7 -0.141217086 -0.407658614 0.000000000
8 0.141217086 -0.407658614 0.000000000
9 0.423651259 0.081531723 0.000000000
10 -0.282434173 0.326126891 0.000000000
11 0.423651259 -0.081531723 0.000000000
12 -0.282434173 -0.326126891 0.000000000

q( 26 ) = ( 0.1412171 0.4076586 0.0000000 )
q( 27 ) = ( 0.2824342 0.3261269 0.0000000 )
q( 28 ) = ( -0.4236513 -0.0815317 0.0000000 )
q( 29 ) = ( 0.2824342 -0.3261269 0.0000000 )
q( 30 ) = ( -0.4236513 0.0815317 0.0000000 )
q( 31 ) = ( -0.1412171 0.4076586 0.0000000 )
q( 32 ) = ( -0.1412171 -0.4076586 0.0000000 )
q( 33 ) = ( 0.1412171 -0.4076586 0.0000000 )
q( 34 ) = ( 0.4236513 0.0815317 0.0000000 )
q( 35 ) = ( -0.2824342 0.3261269 0.0000000 )
q( 36 ) = ( 0.4236513 -0.0815317 0.0000000 )
q( 37 ) = ( -0.2824342 -0.3261269 0.0000000 )


===================================================================
irreducible q point # 7
===================================================================

Symmetries of small group of q: 2

Number of q in the star = 6
List of q in the star:
1 0.141217086 0.570722059 0.000000000
2 -0.564868345 -0.163063446 0.000000000
3 0.423651259 -0.407658613 0.000000000
4 -0.141217086 0.570722059 0.000000000
5 0.564868345 0.163063446 0.000000000
6 -0.423651259 0.407658613 0.000000000

q( 38 ) = ( 0.1412171 0.5707221 0.0000000 )
q( 39 ) = ( -0.5648683 -0.1630634 0.0000000 )
q( 40 ) = ( 0.4236513 -0.4076586 0.0000000 )
q( 41 ) = ( -0.1412171 0.5707221 0.0000000 )
q( 42 ) = ( 0.5648683 0.1630634 0.0000000 )
q( 43 ) = ( -0.4236513 0.4076586 0.0000000 )


===================================================================
irreducible q point # 8
===================================================================

Symmetries of small group of q: 2

Number of q in the star = 6
List of q in the star:
1 0.282434173 0.489190337 0.000000000
2 -0.564868346 0.000000000 0.000000000
3 0.282434173 -0.489190337 0.000000000
4 -0.282434173 0.489190337 0.000000000
5 -0.282434173 -0.489190337 0.000000000
6 0.564868346 -0.000000000 0.000000000

q( 44 ) = ( 0.2824342 0.4891903 0.0000000 )
q( 45 ) = ( -0.5648683 0.0000000 0.0000000 )
q( 46 ) = ( 0.2824342 -0.4891903 0.0000000 )
q( 47 ) = ( -0.2824342 0.4891903 0.0000000 )
q( 48 ) = ( -0.2824342 -0.4891903 0.0000000 )
q( 49 ) = ( 0.5648683 -0.0000000 0.0000000 )

Writing epmatq on .epb files


The .epb files have been correctly written


band disentanglement is used: nbndsub = 8

Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file


Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file


Finished reading Wann rep data from file

===================================================================
Memory usage: VmHWM = 524Mb
VmPeak = 829Mb
===================================================================

Using uniform q-mesh: 14 14 1
Size of q point mesh for interpolation: 196
Using k-mesh file: ./band.dat

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine loadkmesh_para (2):
opening file ./band.dat
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------

``: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.5.0.0 starts on 5Mar2019 at 10:17:51

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 1 processors

MPI processes distributed on 1 nodes

Reading data from directory:
./si.save/

IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 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 1069 517 211 74685 26367 6701


--

bravais-lattice index = 0
lattice parameter (a_0) = 7.2245 a.u.
unit-cell volume = 905.5236 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 36.0000 Ry
charge density cut-off = 288.0000 Ry
convergence threshold = 0.0E+00
beta = 0.0000
number of iterations used = 0
Exchange-correlation = PBE ( 1 4 3 4 0 0)


celldm(1)= 7.30842 celldm(2)= 0.00000 celldm(3)= 2.67854
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000

crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0116 0.0000 0.0000 )
a(2) = ( -0.5058 0.8761 0.0000 )
a(3) = ( 0.0000 0.0000 2.7096 )

reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 0.9885 0.5707 -0.0000 )
b(2) = ( 0.0000 1.1414 0.0000 )
b(3) = ( 0.0000 -0.0000 0.3691 )


Atoms inside the unit cell:

Cartesian axes

site n. atom mass positions (a_0 units)
1 Si 28.0879 tau( 1) = ( -0.25290 0.73007 2.19863 )
2 Si 28.0879 tau( 2) = ( 0.75871 0.14601 2.31745 )

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


G cutoff = 380.7594 ( 74685 G-vectors) FFT grid: ( 40, 40,108)
G cutoff = 190.3797 ( 26367 G-vectors) smooth grid: ( 27, 27, 27)
number of k points= 196
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0102041
k( 2) = ( 0.0000000 0.0815317 0.0000000), wk = 0.0102041
k( 3) = ( 0.0000000 0.1630634 0.0000000), wk = 0.0102041
k( 4) = ( 0.0000000 0.2445952 0.0000000), wk = 0.0102041
.
.
.
.
.
.
.
k( 181) = ( 0.8473025 1.4675710 0.0000000), wk = 0.0102041
k( 182) = ( 0.8473025 1.5491027 0.0000000), wk = 0.0102041
k( 183) = ( 0.9179111 0.5299562 0.0000000), wk = 0.0102041
k( 184) = ( 0.9179111 0.6114879 0.0000000), wk = 0.0102041
k( 185) = ( 0.9179111 0.6930196 0.0000000), wk = 0.0102041
k( 186) = ( 0.9179111 0.7745514 0.0000000), wk = 0.0102041
k( 187) = ( 0.9179111 0.8560831 0.0000000), wk = 0.0102041
k( 188) = ( 0.9179111 0.9376148 0.0000000), wk = 0.0102041
k( 189) = ( 0.9179111 1.0191465 0.0000000), wk = 0.0102041
k( 190) = ( 0.9179111 1.1006783 0.0000000), wk = 0.0102041
k( 191) = ( 0.9179111 1.1822100 0.0000000), wk = 0.0102041
k( 192) = ( 0.9179111 1.2637417 0.0000000), wk = 0.0102041
k( 193) = ( 0.9179111 1.3452734 0.0000000), wk = 0.0102041
k( 194) = ( 0.9179111 1.4268052 0.0000000), wk = 0.0102041
k( 195) = ( 0.9179111 1.5083369 0.0000000), wk = 0.0102041
k( 196) = ( 0.9179111 1.5898686 0.0000000), wk = 0.0102041

PseudoPot. # 1 for Si read from file:
../../pp/Si.upf
MD5 check sum: 02fab3f35e82123ef5bf1cb05d5b1a5e
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1510 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
EPW : 2.46s CPU 9.55s WALL

EPW : 22.29s CPU 29.42s WALL

No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 14 x 14 x 1 electronic grid
-------------------------------------------------------------------

Spin CASE ( default = unpolarized )

Initializing Wannier90


Initial Wannier projections

( 0.16667 0.83333 0.81141) : l = -3 mr = 1
( 0.16667 0.83333 0.81141) : l = -3 mr = 2
( 0.16667 0.83333 0.81141) : l = -3 mr = 3
( 0.16667 0.83333 0.81141) : l = -3 mr = 4
( 0.83333 0.16667 0.85526) : l = -3 mr = 1
( 0.83333 0.16667 0.85526) : l = -3 mr = 2
( 0.83333 0.16667 0.85526) : l = -3 mr = 3
( 0.83333 0.16667 0.85526) : l = -3 mr = 4

- Number of bands is ( 20)
- Number of total bands is ( 20)
- Number of excluded bands is ( 0)
- Number of wannier functions is ( 8)
- All guiding functions are given

Reading data about k-point neighbours

- All neighbours are found

AMN
k points = 196 in 1 pools
1 of 196 on ionode
2 of 196 on ionode
3 of 196 on ionode
4 of 196 on ionode

.
.
.
.
.

192 of 196 on ionode
193 of 196 on ionode
194 of 196 on ionode
195 of 196 on ionode
196 of 196 on ionode

AMN calculated

MMN
k points = 196 in 1 pools
1 of 196 on ionode
2 of 196 on ionode
.
.
.
.
.
..
.

185 of 196 on ionode
186 of 196 on ionode
187 of 196 on ionode
188 of 196 on ionode
189 of 196 on ionode
190 of 196 on ionode
191 of 196 on ionode
192 of 196 on ionode
193 of 196 on ionode
194 of 196 on ionode
195 of 196 on ionode
196 of 196 on ionode
MMN calculated

Running Wannier90

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

( 0.32019 0.96812 -0.30935) : 5.22962
( -0.24760 0.72184 -0.29009) : 4.63339
( -0.71880 1.00315 -0.39109) : 4.80170
( -0.35201 0.19544 -0.35425) : 4.81408
( 0.71489 0.14344 -0.39625) : 15.89283
( 1.25224 0.00151 -0.60294) : 4.67283
( 0.62593 0.64801 -0.60401) : 4.65411
( 0.37421 -0.21622 -0.59913) : 4.71844

-------------------------------------------------------------------
WANNIER : 2308.63s CPU 2313.61s WALL ( 1 calls)
-------------------------------------------------------------------

Dipole matrix elements calculated


Calculating kmap and kgmap
Progress kmap: ########################################
Progress kgmap: ########################################
kmaps : 74.72s CPU 74.87s WALL ( 1 calls)
Symmetries of bravais lattice: 24
Symmetries of crystal: 12


===================================================================
irreducible q point # 1
===================================================================

Symmetries of small group of q: 12
in addition sym. q -> -q+G:

Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Imposing acoustic sum rule on the dynamical matrix

q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )


===================================================================
irreducible q point # 2
===================================================================

Symmetries of small group of q: 2

Number of q in the star = 6
List of q in the star:
1 0.000000000 0.163063446 0.000000000
2 -0.141217087 -0.081531723 0.000000000
3 0.141217087 -0.081531723 0.000000000
4 -0.141217087 0.081531723 0.000000000
5 0.141217087 0.081531723 0.000000000
6 0.000000000 -0.163063446 0.000000000

q( 2 ) = ( 0.0000000 0.1630634 0.0000000 )
q( 3 ) = ( -0.1412171 -0.0815317 0.0000000 )
q( 4 ) = ( 0.1412171 -0.0815317 0.0000000 )
q( 5 ) = ( -0.1412171 0.0815317 0.0000000 )
q( 6 ) = ( 0.1412171 0.0815317 0.0000000 )
q( 7 ) = ( 0.0000000 -0.1630634 0.0000000 )


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..


===================================================================
irreducible q point # 8
===================================================================

Symmetries of small group of q: 2

Number of q in the star = 6
List of q in the star:
1 0.282434173 0.489190337 0.000000000
2 -0.564868346 0.000000000 0.000000000
3 0.282434173 -0.489190337 0.000000000
4 -0.282434173 0.489190337 0.000000000
5 -0.282434173 -0.489190337 0.000000000
6 0.564868346 -0.000000000 0.000000000

q( 44 ) = ( 0.2824342 0.4891903 0.0000000 )
q( 45 ) = ( -0.5648683 0.0000000 0.0000000 )
q( 46 ) = ( 0.2824342 -0.4891903 0.0000000 )
q( 47 ) = ( -0.2824342 0.4891903 0.0000000 )
q( 48 ) = ( -0.2824342 -0.4891903 0.0000000 )
q( 49 ) = ( 0.5648683 -0.0000000 0.0000000 )

Writing epmatq on .epb files


The .epb files have been correctly written


band disentanglement is used: nbndsub = 8

Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file


Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file


Finished reading Wann rep data from file

===================================================================
Memory usage: VmHWM = 522Mb
VmPeak = 829Mb
===================================================================

Using uniform q-mesh: 14 14 1
Size of q point mesh for interpolation: 196
Using k-mesh file: ./band.dat
WARNING: k-point weigths do not add up to 1 [loadkmesh_para]
Size of k point mesh for interpolation: 400
Max number of k points per pool: 400

Fermi energy coarse grid = 0.000000 eV

===================================================================

Fermi energy is read from the input file: Ef = -1.294600 eV

===================================================================

ibndmin = 1 ebndmin = -0.331
ibndmax = 4 ebndmax = 0.199


Number of ep-matrix elements per pool : 19200 ~= 150.00 Kb (@ 8 bytes/ DP)

===================================================================
Electron (Imaginary) Self-Energy in the Migdal Approximation
===================================================================


Fermi Surface thickness = 4.000000 eV

Golden Rule strictly enforced with T = 0.025852 eV
Gaussian Broadening: 0.025000 eV, ngauss= 1

Progression iq (fine) = 50/ 196
Progression iq (fine) = 100/ 196
Progression iq (fine) = 150/ 196
Average over degenerate eigenstates is performed
WARNING: only the eigenstates within the Fermi window are meaningful

ik = 1 coord.: 0.5000000 0.0000000 0.0000000
-------------------------------------------------------------------
E( 1 )= -1.0127 eV Re[Sigma]= NaN meV Im[Sigma]= NaN meV Z= NaN lam= NaN
E( 2 )= 0.6579 eV Re[Sigma]= NaN meV Im[Sigma]= NaN meV Z= NaN lam= NaN
E( 3 )= 1.1611 eV Re[Sigma]= NaN meV Im[Sigma]= NaN meV Z= NaN lam= NaN
E( 4 )= 5.8214 eV Re[Sigma]= NaN meV Im[Sigma]= NaN meV Z= NaN lam= NaN
-------------------------------------------------------------------


ik = 2 coord.: 0.4931507 0.0000000 0.0000000
-------------------------------------------------------------------
E( 1 )= -1.0328 eV Re[Sigma]= NaN meV Im[Sigma]= NaN meV Z= NaN lam= NaN
E( 2 )= 0.6570 eV Re[Sigma]= NaN meV Im[Sigma]= NaN meV Z= NaN lam= NaN
E( 3 )= 1.1616 eV Re[Sigma]= NaN meV Im[Sigma]= NaN meV Z= NaN lam= NaN
E( 4 )= 5.8189 eV Re[Sigma]= NaN meV Im[Sigma]= NaN meV Z= NaN lam= NaN

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ik = 199 coord.: 0.4960317 0.0079364 0.0000000
-------------------------------------------------------------------
E( 1 )= -0.9966 eV Re[Sigma]= NaN meV Im[Sigma]= NaN meV Z= NaN lam= NaN
E( 2 )= 0.6619 eV Re[Sigma]= NaN meV Im[Sigma]= NaN meV Z= NaN lam= NaN
E( 3 )= 1.1668 eV Re[Sigma]= NaN meV Im[Sigma]= NaN meV Z= NaN lam= NaN
E( 4 )= 5.8195 eV Re[Sigma]= NaN meV Im[Sigma]= NaN meV Z= NaN lam= NaN
-------------------------------------------------------------------


ik = 200 coord.: 0.5000000 -0.0000000 0.0000000
-------------------------------------------------------------------
E( 1 )= -1.0127 eV Re[Sigma]= NaN meV Im[Sigma]= NaN meV Z= NaN lam= NaN
E( 2 )= 0.6579 eV Re[Sigma]= NaN meV Im[Sigma]= NaN meV Z= NaN lam= NaN
E( 3 )= 1.1611 eV Re[Sigma]= NaN meV Im[Sigma]= NaN meV Z= NaN lam= NaN
E( 4 )= 5.8214 eV Re[Sigma]= NaN meV Im[Sigma]= NaN meV Z= NaN lam= NaN
-------------------------------------------------------------------

1 1 -1.0127 NaN NaN NaN NaN
2 1 -1.0328 NaN NaN NaN NaN
3 1 -1.0915 NaN NaN NaN NaN
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199 1 -0.9966 NaN NaN NaN NaN
200 1 -1.0127 NaN NaN NaN NaN

1 2 0.6579 NaN NaN NaN NaN
2 2 0.6570 NaN NaN NaN NaN
3 2 0.6549 NaN NaN NaN NaN
4 2 0.6547 NaN NaN NaN NaN
5 2 0.6594 NaN NaN NaN NaN
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198 2 0.6738 NaN NaN NaN NaN
199 2 0.6619 NaN NaN NaN NaN
200 2 0.6579 NaN NaN NaN NaN

1 3 1.1611 NaN NaN NaN NaN
2 3 1.1616 NaN NaN NaN NaN
3 3 1.1634 NaN NaN NaN NaN
4 3 1.1667 NaN NaN NaN NaN
5 3 1.1718 NaN NaN NaN NaN
6 3 1.1790 NaN NaN NaN NaN
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195 3 1.2981 NaN NaN NaN NaN
196 3 1.2498 NaN NaN NaN NaN
197 3 1.2115 NaN NaN NaN NaN
198 3 1.1836 NaN NaN NaN NaN
199 3 1.1668 NaN NaN NaN NaN
200 3 1.1611 NaN NaN NaN NaN

1 4 5.8214 NaN NaN NaN NaN
2 4 5.8189 NaN NaN NaN NaN
3 4 5.8114 NaN NaN NaN NaN
4 4 5.7989 NaN NaN NaN NaN
5 4 5.7818 NaN NaN NaN NaN
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194 4 5.7481 NaN NaN NaN NaN
195 4 5.7719 NaN NaN NaN NaN


Fri Mar 15, 2019 5:24 am
Profile E-mail

Joined: Fri Jan 22, 2016 6:48 pm
Posts: 117
University: SUNY-Binghamton
Post Re: Regarding calculation of scatterring rate
Hi,

It is not clear why the code is crashing, but I noticed that the spread of the Wannier functions is very large as shown below. You should first make sure that the Wannier functions are well behaved (a spread of not more than 4.0 or even smaller), and that the Wannier interpolated band structure agrees well with the DFT band structure around the Fermi level.

( 0.32019 0.96812 -0.30935) : 5.22962
( -0.24760 0.72184 -0.29009) : 4.63339
( -0.71880 1.00315 -0.39109) : 4.80170
( -0.35201 0.19544 -0.35425) : 4.81408
( 0.71489 0.14344 -0.39625) : 15.89283
( 1.25224 0.00151 -0.60294) : 4.67283
( 0.62593 0.64801 -0.60401) : 4.65411
( 0.37421 -0.21622 -0.59913) : 4.71844

Best,
Roxana

_________________
Roxana Margine
Assistant Professor
Department of Physics, Applied Physics and Astronomy
Binghamton University, State University of New York
PO Box 6000
Binghamton, NY 13902-6000


Fri Mar 15, 2019 11:35 pm
Profile

Joined: Fri Apr 08, 2016 11:02 pm
Posts: 83
Post Re: Regarding calculation of scatterring rate
To add to Roxana's comments, your output shows that your PSP is norm conserving but your ecutrho is 8*ecutwfc instead of 4*ecutwfc.

Cheers,
Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada


Sat Mar 16, 2019 7:32 pm
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