Weired phonon spectrum in EPW.5.1.0
Posted: Tue Apr 02, 2019 2:55 pm
I try EPW 5.1.0 to calculate the electron phonon coupling in grahene.
And I do the wannier fit firstly, the band fit well with the DFT band but phonon spectrum is very weired like following
https://imgur.com/a/ZAv2f5Q
and I calculate the phonon self energy and then plot linewidth.phself with third column which is eigenvalue of phonon but still get the same result with above.
But when I repeat this calculation with EPW 5.0.0, I got the correct phonon spectrum.
Besides, When I calculate the phonon self-energy and a2f of graphene with interpolated K-mesh, I often get
or
when I increase the interpolated K mesh
My input file was list as following
And my working condition is intelmpi2018 + mpiifort+gcc compiler.
I don't know if it was because my input file was irrational.
Any suggestion is appreciated.
And I do the wannier fit firstly, the band fit well with the DFT band but phonon spectrum is very weired like following
https://imgur.com/a/ZAv2f5Q
and I calculate the phonon self energy and then plot linewidth.phself with third column which is eigenvalue of phonon but still get the same result with above.
But when I repeat this calculation with EPW 5.0.0, I got the correct phonon spectrum.
Besides, When I calculate the phonon self-energy and a2f of graphene with interpolated K-mesh, I often get
Code: Select all
*** Error in `/home/xbliu/src/qe-6.4/bin/epw.x': malloc(): memory corruption: 0x0000000002e10de0 ***
*** Error in `/home/xbliu/src/qe-6.4/bin/epw.x': malloc(): memory corruption: 0x0000000003615de0 ***
*** Error in `/home/xbliu/src/qe-6.4/bin/epw.x': malloc(): memory corruption: 0x00000000038cae10 ***
*** Error in `/home/xbliu/src/qe-6.4/bin/epw.x': free(): invalid next size (normal): 0x00000000044d7c10 ***
*** Error in `/home/xbliu/src/qe-6.4/bin/epw.x': free(): invalid next size (normal): 0x0000000003d71bf0 ***
or
Code: Select all
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
epw.x 0000000000EF698D Unknown Unknown Unknown
libpthread-2.17.s 00002B98BAA3F6D0 Unknown Unknown Unknown
epw.x 0000000000485AE9 selfen_phon_q_ 406 selfen_phon.f90
epw.x 00000000004230C2 ephwann_shuffle_ 1309 ephwann_shuffle.f90
epw.x 0000000000412CE7 elphon_shuffle_wr 767 elphon_shuffle_wrap.f90
epw.x 0000000000407E34 MAIN__ 150 epw.f90
epw.x 00000000004071DE Unknown Unknown Unknown
libc-2.17.so 00002B98BAF70445 __libc_start_main Unknown Unknown
epw.x 00000000004070E9 Unknown Unknown Unknown
when I increase the interpolated K mesh
My input file was list as following
Code: Select all
--
&inputepw
prefix = 'graphene',
amass(1) = 12.011
amass(2) = 12.011
outdir = './'
dvscf_dir = '../phonons/save'
etf_mem = 1
iverbosity = 1
elph = .true.
kmaps = .t.
epbwrite = .f.
epbread = .f.
epwwrite = .f.
epwread = .t.
wannierize = .f.
nbndsub = 5
nbndskip = 0
num_iter = 500
dis_win_max = 7.3
dis_froz_max= 0.3
proj(1) = 'C1:sp2;pz'
proj(2) = 'C2:pz'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.0 0.0 0.0 M 0.5 0.0 0.0'
wdata(4) = 'M 0.5 0.0 0.0 K 0.333333 0.333333 0.0'
wdata(5) = 'K 0.333333 0.333333 0.0 G 0.0 0.0 0.0'
wdata(6) = 'end kpoint_path'
wdata(7) = 'bands_num_points = 100'
band_plot = .t.
! delta_approx = .t.
! elecselfen = .false.
! phonselfen = .t.
! a2f = .f.
fsthick = 1 ! eV
eptemp = 300 ! K
degaussw = 0.001 ! eV
! nkf1 = 100
! nkf2 = 100
! nkf3 = 1
! nqf1 = 50
! nqf2 = 50
! nqf3 = 1
filqf = 'graphene_band.kpt'
filkf = 'graphene_band.kpt'
! rand_k = .t.
! rand_q = .t.
! rand_nk = 125000
! rand_nq = 500
nk1 = 20
nk2 = 20
nk3 = 1
nq1 = 10
nq2 = 10
nq3 = 1
/
14 cartesian
0.000000000 0.000000000 0.000000000
0.000000000 0.115470054 0.000000000
0.000000000 0.230940108 0.000000000
0.000000000 0.346410162 0.000000000
0.000000000 0.461880215 0.000000000
0.000000000 -0.577350269 0.000000000
0.100000000 0.173205081 0.000000000
0.100000000 0.288675135 0.000000000
0.100000000 0.404145188 0.000000000
0.100000000 0.519615242 0.000000000
0.200000000 0.346410162 0.000000000
0.200000000 0.461880215 0.000000000
0.200000000 0.577350269 0.000000000
0.300000000 0.519615242 0.000000000
And my working condition is intelmpi2018 + mpiifort+gcc compiler.
I don't know if it was because my input file was irrational.
Any suggestion is appreciated.