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Re: phDOS and a2F not matching
Posted: Thu Apr 20, 2023 9:58 pm
by hpaudya1
Yes, I think. You need to make sure that the format of you file should be same as the one shown in the post.
Happy EPWing,
Hari
Re: phDOS and a2F not matching
Posted: Sat Apr 22, 2023 7:28 am
by simba2828
I am having some divided by zero issue while following this process in the EPW calculations, could you please tell me why this is happening?
One more thing, why don't I have sharp peaks in DOS and a2F like in most of the papers? Could you please throw some light on that?
Thank you
Re: phDOS and a2F not matching
Posted: Sun Apr 23, 2023 4:17 am
by simba2828
Dear Hari Sir,
The error is following if I use the kpath I created using the way you explained but I am getting a 'divided by zero' error:
Code: Select all
The following have been reloaded with a version change:
1) compiler/intel-mpi/mpi-2019-v5 => compiler/intel-mpi/mpi-2020-v4
[cn138:247733:0:247733] Caught signal 8 (Floating point exception: integer divide by zero)
==== backtrace (tid: 247733) ====
0 0x0000000000480c21 epw_readin_() /home/19ph90j04/q-e-push/EPW/src/epw_readin.f90:818
1 0x000000000040bd4e MAIN__() /home/19ph90j04/q-e-push/EPW/src/epw.f90:90
2 0x000000000040b512 main() ???:0
3 0x0000000000022555 __libc_start_main() ???:0
4 0x000000000040b429 _start() ???:0
=================================
forrtl: severe (71): integer divide by zero
Image PC Routine Line Source
epw.x 0000000001128844 Unknown Unknown Unknown
libpthread-2.17.s 00002B99479C9630 Unknown Unknown Unknown
epw.x 0000000000480C21 epw_readin_ 818 epw_readin.f90
epw.x 000000000040BD4E MAIN__ 90 epw.f90
epw.x 000000000040B512 Unknown Unknown Unknown
libc-2.17.so 00002B9947EFA555 __libc_start_main Unknown Unknown
epw.x 000000000040B429 Unknown Unknown Unknown
The kpath file I created is:
Code: Select all
151 crystal
0.5000000 0.0000000 0.0000000 0.0132450
0.4966660 0.0066660 0.0000000 0.0132450
0.4933320 0.0133320 0.0000000 0.0132450
0.4899980 0.0199980 0.0000000 0.0132450
0.4866640 0.0266640 0.0000000 0.0132450
0.4833300 0.0333300 0.0000000 0.0132450
0.4799960 0.0399960 0.0000000 0.0132450
0.4766620 0.0466620 0.0000000 0.0132450
0.4733280 0.0533280 0.0000000 0.0132450
0.4699940 0.0599940 0.0000000 0.0132450
0.4666600 0.0666600 0.0000000 0.0132450
0.4633260 0.0733260 0.0000000 0.0132450
0.4599920 0.0799920 0.0000000 0.0132450
0.4566580 0.0866580 0.0000000 0.0132450
0.4533240 0.0933240 0.0000000 0.0132450
0.4499900 0.0999900 0.0000000 0.0132450
0.4466560 0.1066560 0.0000000 0.0132450
0.4433220 0.1133220 0.0000000 0.0132450
0.4399880 0.1199880 0.0000000 0.0132450
0.4366540 0.1266540 0.0000000 0.0132450
0.4333200 0.1333200 0.0000000 0.0132450
0.4299860 0.1399860 0.0000000 0.0132450
0.4266520 0.1466520 0.0000000 0.0132450
0.4233180 0.1533180 0.0000000 0.0132450
0.4199840 0.1599840 0.0000000 0.0132450
0.4166500 0.1666500 0.0000000 0.0132450
0.4133160 0.1733160 0.0000000 0.0132450
0.4099820 0.1799820 0.0000000 0.0132450
0.4066480 0.1866480 0.0000000 0.0132450
0.4033140 0.1933140 0.0000000 0.0132450
0.3999800 0.1999800 0.0000000 0.0132450
0.3966460 0.2066460 0.0000000 0.0132450
0.3933120 0.2133120 0.0000000 0.0132450
0.3899780 0.2199780 0.0000000 0.0132450
0.3866440 0.2266440 0.0000000 0.0132450
0.3833100 0.2333100 0.0000000 0.0132450
0.3799760 0.2399760 0.0000000 0.0132450
0.3766420 0.2466420 0.0000000 0.0132450
0.3733080 0.2533080 0.0000000 0.0132450
0.3699740 0.2599740 0.0000000 0.0132450
0.3666400 0.2666400 0.0000000 0.0132450
0.3633060 0.2733060 0.0000000 0.0132450
0.3599720 0.2799720 0.0000000 0.0132450
0.3566380 0.2866380 0.0000000 0.0132450
0.3533040 0.2933040 0.0000000 0.0132450
0.3499700 0.2999700 0.0000000 0.0132450
0.3466360 0.3066360 0.0000000 0.0132450
0.3433020 0.3133020 0.0000000 0.0132450
0.3399680 0.3199680 0.0000000 0.0132450
0.3366340 0.3266340 0.0000000 0.0132450
0.3333000 0.3333000 0.0000000 0.0132450
0.3266340 0.3266340 0.0000000 0.0132450
0.3199680 0.3199680 0.0000000 0.0132450
0.3133020 0.3133020 0.0000000 0.0132450
0.3066360 0.3066360 0.0000000 0.0132450
0.2999700 0.2999700 0.0000000 0.0132450
0.2933040 0.2933040 0.0000000 0.0132450
0.2866380 0.2866380 0.0000000 0.0132450
0.2799720 0.2799720 0.0000000 0.0132450
0.2733060 0.2733060 0.0000000 0.0132450
0.2666400 0.2666400 0.0000000 0.0132450
0.2599740 0.2599740 0.0000000 0.0132450
0.2533080 0.2533080 0.0000000 0.0132450
0.2466420 0.2466420 0.0000000 0.0132450
0.2399760 0.2399760 0.0000000 0.0132450
0.2333100 0.2333100 0.0000000 0.0132450
0.2266440 0.2266440 0.0000000 0.0132450
0.2199780 0.2199780 0.0000000 0.0132450
0.2133120 0.2133120 0.0000000 0.0132450
0.2066460 0.2066460 0.0000000 0.0132450
0.1999800 0.1999800 0.0000000 0.0132450
0.1933140 0.1933140 0.0000000 0.0132450
0.1866480 0.1866480 0.0000000 0.0132450
0.1799820 0.1799820 0.0000000 0.0132450
0.1733160 0.1733160 0.0000000 0.0132450
0.1666500 0.1666500 0.0000000 0.0132450
0.1599840 0.1599840 0.0000000 0.0132450
0.1533180 0.1533180 0.0000000 0.0132450
0.1466520 0.1466520 0.0000000 0.0132450
0.1399860 0.1399860 0.0000000 0.0132450
0.1333200 0.1333200 0.0000000 0.0132450
0.1266540 0.1266540 0.0000000 0.0132450
0.1199880 0.1199880 0.0000000 0.0132450
0.1133220 0.1133220 0.0000000 0.0132450
0.1066560 0.1066560 0.0000000 0.0132450
0.0999900 0.0999900 0.0000000 0.0132450
0.0933240 0.0933240 0.0000000 0.0132450
0.0866580 0.0866580 0.0000000 0.0132450
0.0799920 0.0799920 0.0000000 0.0132450
0.0733260 0.0733260 0.0000000 0.0132450
0.0666600 0.0666600 0.0000000 0.0132450
0.0599940 0.0599940 0.0000000 0.0132450
0.0533280 0.0533280 0.0000000 0.0132450
0.0466620 0.0466620 0.0000000 0.0132450
0.0399960 0.0399960 0.0000000 0.0132450
0.0333300 0.0333300 0.0000000 0.0132450
0.0266640 0.0266640 0.0000000 0.0132450
0.0199980 0.0199980 0.0000000 0.0132450
0.0133320 0.0133320 0.0000000 0.0132450
0.0066660 0.0066660 0.0000000 0.0132450
0.0000000 0.0000000 0.0000000 0.0132450
0.0100000 0.0000000 0.0000000 0.0132450
0.0200000 0.0000000 0.0000000 0.0132450
0.0300000 0.0000000 0.0000000 0.0132450
0.0400000 0.0000000 0.0000000 0.0132450
0.0500000 0.0000000 0.0000000 0.0132450
0.0600000 0.0000000 0.0000000 0.0132450
0.0700000 0.0000000 0.0000000 0.0132450
0.0800000 0.0000000 0.0000000 0.0132450
0.0900000 0.0000000 0.0000000 0.0132450
0.1000000 0.0000000 0.0000000 0.0132450
0.1100000 0.0000000 0.0000000 0.0132450
0.1200000 0.0000000 0.0000000 0.0132450
0.1300000 0.0000000 0.0000000 0.0132450
0.1400000 0.0000000 0.0000000 0.0132450
0.1500000 0.0000000 0.0000000 0.0132450
0.1600000 0.0000000 0.0000000 0.0132450
0.1700000 0.0000000 0.0000000 0.0132450
0.1800000 0.0000000 0.0000000 0.0132450
0.1900000 0.0000000 0.0000000 0.0132450
0.2000000 0.0000000 0.0000000 0.0132450
0.2100000 0.0000000 0.0000000 0.0132450
0.2200000 0.0000000 0.0000000 0.0132450
0.2300000 0.0000000 0.0000000 0.0132450
0.2400000 0.0000000 0.0000000 0.0132450
0.2500000 0.0000000 0.0000000 0.0132450
0.2600000 0.0000000 0.0000000 0.0132450
0.2700000 0.0000000 0.0000000 0.0132450
0.2800000 0.0000000 0.0000000 0.0132450
0.2900000 0.0000000 0.0000000 0.0132450
0.3000000 0.0000000 0.0000000 0.0132450
0.3100000 0.0000000 0.0000000 0.0132450
0.3200000 0.0000000 0.0000000 0.0132450
0.3300000 0.0000000 0.0000000 0.0132450
0.3400000 0.0000000 0.0000000 0.0132450
0.3500000 0.0000000 0.0000000 0.0132450
0.3600000 0.0000000 0.0000000 0.0132450
0.3700000 0.0000000 0.0000000 0.0132450
0.3800000 0.0000000 0.0000000 0.0132450
0.3900000 0.0000000 0.0000000 0.0132450
0.4000000 0.0000000 0.0000000 0.0132450
0.4100000 0.0000000 0.0000000 0.0132450
0.4200000 0.0000000 0.0000000 0.0132450
0.4300000 0.0000000 0.0000000 0.0132450
0.4400000 0.0000000 0.0000000 0.0132450
0.4500000 0.0000000 0.0000000 0.0132450
0.4600000 0.0000000 0.0000000 0.0132450
0.4700000 0.0000000 0.0000000 0.0132450
0.4800000 0.0000000 0.0000000 0.0132450
0.4900000 0.0000000 0.0000000 0.0132450
0.5000000 0.0000000 0.0000000 0.0132450
The EPW input is:
Code: Select all
--
&inputepw
prefix = 'nsms',
outdir = './out/'
ep_coupling = .true.
elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
!etf_mem = 1
nbndsub = 17,
!nbndskip = 0
bands_skipped = 'exclude_bands = 1:12,30,31'
wannierize = .true.
num_iter = 500
dis_froz_max= 4.6
dis_froz_min= -5.8
!wdata(1) = 'exclude_bands=30,31'
wdata(1) = 'dis_mix_ratio = 0.5'
wdata(2) = 'dis_num_iter = 2000'
wdata(3) = 'bands_plot : true'
wdata(4) = 'bands_num_points : 300'
wdata(5) = 'bands_plot_format : xmgrace gnuplot'
wdata(6) = 'begin kpoint_path'
wdata(7) = 'M 0.5 0.0 0.0 K 0.3333 0.3333 0.0'
wdata(8) = 'K 0.3333 0.3333 0.0 G 0.0 0.0 0.0'
wdata(9) = 'G 0.0 0.0 0.0 M 0.5 0.0 0.0'
wdata(10) = 'end kpoint_path'
eps_acustic = 0.1 ! Lowest boundary for the phonon frequency
ephwrite = .true. ! Writes .ephmat files used when Eliasberg = .true.
nsmear = 1
delta_smear = 0.01 ! eV 0.04
degaussq = 0.5 ! meV
nqstep = 500
eliashberg = .true.
laniso = .true.
limag = .true.
lpade = .true.
!lifc = .true.
band_plot=.true. ! wannier-bands
filkf = 'kpath.dat'
filqf = 'kpath.dat'
fermi_plot = .true.
conv_thr_iaxis = 1.0d-4
temps(1) = 12
temps(2) = 24
nsiter = 500
degaussw = 0.04 ! eV ~ 1/4 of fsthick
wscut = 0.4 ! eV 10 times of Upper limit over frequency integration/summation in the Elisashberg eq(1 cm-1 ~ 1/8000 eV)
fsthick = 0.5 ! eV ~ 4 times the maximum phonon frequency
muc = 0.1
dvscf_dir = '../ph4/save'
!system_2d = .true.
nk1 = 12
nk2 = 12
nk3 = 1
nq1 = 4
nq2 = 4
nq3 = 1
/
Could you please tell me what could possibly go wrong?
Shubham
Re: phDOS and a2F not matching
Posted: Mon Apr 24, 2023 1:44 pm
by hpaudya1
Hi Shubham,
The weight of the k-points should be 1/(total number of k-points). For the ref. you can see 1/100 in the
viewtopic.php?t=1226.
Happy EPWing,
Hari
Re: phDOS and a2F not matching
Posted: Tue Apr 25, 2023 6:34 am
by simba2828
I modified the weight but still same error.
filkf is:
Code: Select all
151 crystal
0.5000000 0.0000000 0.0000000 0.00662251656
0.4966660 0.0066660 0.0000000 0.00662251656
0.4933320 0.0133320 0.0000000 0.00662251656
0.4899980 0.0199980 0.0000000 0.00662251656
0.4866640 0.0266640 0.0000000 0.00662251656
0.4833300 0.0333300 0.0000000 0.00662251656
0.4799960 0.0399960 0.0000000 0.00662251656
0.4766620 0.0466620 0.0000000 0.00662251656
0.4733280 0.0533280 0.0000000 0.00662251656
0.4699940 0.0599940 0.0000000 0.00662251656
0.4666600 0.0666600 0.0000000 0.00662251656
0.4633260 0.0733260 0.0000000 0.00662251656
0.4599920 0.0799920 0.0000000 0.00662251656
0.4566580 0.0866580 0.0000000 0.00662251656
0.4533240 0.0933240 0.0000000 0.00662251656
0.4499900 0.0999900 0.0000000 0.00662251656
0.4466560 0.1066560 0.0000000 0.00662251656
0.4433220 0.1133220 0.0000000 0.00662251656
0.4399880 0.1199880 0.0000000 0.00662251656
0.4366540 0.1266540 0.0000000 0.00662251656
0.4333200 0.1333200 0.0000000 0.00662251656
0.4299860 0.1399860 0.0000000 0.00662251656
0.4266520 0.1466520 0.0000000 0.00662251656
0.4233180 0.1533180 0.0000000 0.00662251656
0.4199840 0.1599840 0.0000000 0.00662251656
0.4166500 0.1666500 0.0000000 0.00662251656
0.4133160 0.1733160 0.0000000 0.00662251656
0.4099820 0.1799820 0.0000000 0.00662251656
0.4066480 0.1866480 0.0000000 0.00662251656
0.4033140 0.1933140 0.0000000 0.00662251656
0.3999800 0.1999800 0.0000000 0.00662251656
0.3966460 0.2066460 0.0000000 0.00662251656
0.3933120 0.2133120 0.0000000 0.00662251656
0.3899780 0.2199780 0.0000000 0.00662251656
0.3866440 0.2266440 0.0000000 0.00662251656
0.3833100 0.2333100 0.0000000 0.00662251656
0.3799760 0.2399760 0.0000000 0.00662251656
0.3766420 0.2466420 0.0000000 0.00662251656
0.3733080 0.2533080 0.0000000 0.00662251656
0.3699740 0.2599740 0.0000000 0.00662251656
0.3666400 0.2666400 0.0000000 0.00662251656
0.3633060 0.2733060 0.0000000 0.00662251656
0.3599720 0.2799720 0.0000000 0.00662251656
0.3566380 0.2866380 0.0000000 0.00662251656
0.3533040 0.2933040 0.0000000 0.00662251656
0.3499700 0.2999700 0.0000000 0.00662251656
0.3466360 0.3066360 0.0000000 0.00662251656
0.3433020 0.3133020 0.0000000 0.00662251656
0.3399680 0.3199680 0.0000000 0.00662251656
0.3366340 0.3266340 0.0000000 0.00662251656
0.3333000 0.3333000 0.0000000 0.00662251656
0.3266340 0.3266340 0.0000000 0.00662251656
0.3199680 0.3199680 0.0000000 0.00662251656
0.3133020 0.3133020 0.0000000 0.00662251656
0.3066360 0.3066360 0.0000000 0.00662251656
0.2999700 0.2999700 0.0000000 0.00662251656
0.2933040 0.2933040 0.0000000 0.00662251656
0.2866380 0.2866380 0.0000000 0.00662251656
0.2799720 0.2799720 0.0000000 0.00662251656
0.2733060 0.2733060 0.0000000 0.00662251656
0.2666400 0.2666400 0.0000000 0.00662251656
0.2599740 0.2599740 0.0000000 0.00662251656
0.2533080 0.2533080 0.0000000 0.00662251656
0.2466420 0.2466420 0.0000000 0.00662251656
0.2399760 0.2399760 0.0000000 0.00662251656
0.2333100 0.2333100 0.0000000 0.00662251656
0.2266440 0.2266440 0.0000000 0.00662251656
0.2199780 0.2199780 0.0000000 0.00662251656
0.2133120 0.2133120 0.0000000 0.00662251656
0.2066460 0.2066460 0.0000000 0.00662251656
0.1999800 0.1999800 0.0000000 0.00662251656
0.1933140 0.1933140 0.0000000 0.00662251656
0.1866480 0.1866480 0.0000000 0.00662251656
0.1799820 0.1799820 0.0000000 0.00662251656
0.1733160 0.1733160 0.0000000 0.00662251656
0.1666500 0.1666500 0.0000000 0.00662251656
0.1599840 0.1599840 0.0000000 0.00662251656
0.1533180 0.1533180 0.0000000 0.00662251656
0.1466520 0.1466520 0.0000000 0.00662251656
0.1399860 0.1399860 0.0000000 0.00662251656
0.1333200 0.1333200 0.0000000 0.00662251656
0.1266540 0.1266540 0.0000000 0.00662251656
0.1199880 0.1199880 0.0000000 0.00662251656
0.1133220 0.1133220 0.0000000 0.00662251656
0.1066560 0.1066560 0.0000000 0.00662251656
0.0999900 0.0999900 0.0000000 0.00662251656
0.0933240 0.0933240 0.0000000 0.00662251656
0.0866580 0.0866580 0.0000000 0.00662251656
0.0799920 0.0799920 0.0000000 0.00662251656
0.0733260 0.0733260 0.0000000 0.00662251656
0.0666600 0.0666600 0.0000000 0.00662251656
0.0599940 0.0599940 0.0000000 0.00662251656
0.0533280 0.0533280 0.0000000 0.00662251656
0.0466620 0.0466620 0.0000000 0.00662251656
0.0399960 0.0399960 0.0000000 0.00662251656
0.0333300 0.0333300 0.0000000 0.00662251656
0.0266640 0.0266640 0.0000000 0.00662251656
0.0199980 0.0199980 0.0000000 0.00662251656
0.0133320 0.0133320 0.0000000 0.00662251656
0.0066660 0.0066660 0.0000000 0.00662251656
0.0000000 0.0000000 0.0000000 0.00662251656
0.0100000 0.0000000 0.0000000 0.00662251656
0.0200000 0.0000000 0.0000000 0.00662251656
0.0300000 0.0000000 0.0000000 0.00662251656
0.0400000 0.0000000 0.0000000 0.00662251656
0.0500000 0.0000000 0.0000000 0.00662251656
0.0600000 0.0000000 0.0000000 0.00662251656
0.0700000 0.0000000 0.0000000 0.00662251656
0.0800000 0.0000000 0.0000000 0.00662251656
0.0900000 0.0000000 0.0000000 0.00662251656
0.1000000 0.0000000 0.0000000 0.00662251656
0.1100000 0.0000000 0.0000000 0.00662251656
0.1200000 0.0000000 0.0000000 0.00662251656
0.1300000 0.0000000 0.0000000 0.00662251656
0.1400000 0.0000000 0.0000000 0.00662251656
0.1500000 0.0000000 0.0000000 0.00662251656
0.1600000 0.0000000 0.0000000 0.00662251656
0.1700000 0.0000000 0.0000000 0.00662251656
0.1800000 0.0000000 0.0000000 0.00662251656
0.1900000 0.0000000 0.0000000 0.00662251656
0.2000000 0.0000000 0.0000000 0.00662251656
0.2100000 0.0000000 0.0000000 0.00662251656
0.2200000 0.0000000 0.0000000 0.00662251656
0.2300000 0.0000000 0.0000000 0.00662251656
0.2400000 0.0000000 0.0000000 0.00662251656
0.2500000 0.0000000 0.0000000 0.00662251656
0.2600000 0.0000000 0.0000000 0.00662251656
0.2700000 0.0000000 0.0000000 0.00662251656
0.2800000 0.0000000 0.0000000 0.00662251656
0.2900000 0.0000000 0.0000000 0.00662251656
0.3000000 0.0000000 0.0000000 0.00662251656
0.3100000 0.0000000 0.0000000 0.00662251656
0.3200000 0.0000000 0.0000000 0.00662251656
0.3300000 0.0000000 0.0000000 0.00662251656
0.3400000 0.0000000 0.0000000 0.00662251656
0.3500000 0.0000000 0.0000000 0.00662251656
0.3600000 0.0000000 0.0000000 0.00662251656
0.3700000 0.0000000 0.0000000 0.00662251656
0.3800000 0.0000000 0.0000000 0.00662251656
0.3900000 0.0000000 0.0000000 0.00662251656
0.4000000 0.0000000 0.0000000 0.00662251656
0.4100000 0.0000000 0.0000000 0.00662251656
0.4200000 0.0000000 0.0000000 0.00662251656
0.4300000 0.0000000 0.0000000 0.00662251656
0.4400000 0.0000000 0.0000000 0.00662251656
0.4500000 0.0000000 0.0000000 0.00662251656
0.4600000 0.0000000 0.0000000 0.00662251656
0.4700000 0.0000000 0.0000000 0.00662251656
0.4800000 0.0000000 0.0000000 0.00662251656
0.4900000 0.0000000 0.0000000 0.00662251656
0.5000000 0.0000000 0.0000000 0.00662251656
Re: phDOS and a2F not matching
Posted: Tue Apr 25, 2023 2:10 pm
by hpaudya1
Hi Shubham,
The code did not crash because of the 'kpath.dat' but it crashed reading your epw input file. I have cleaned up your epw input file, which should work fine for band_plot = .true.
Code: Select all
--
&inputepw
prefix = 'nsms',
outdir = './out/'
ep_coupling = .true.
elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
!etf_mem = 1
nbndsub = 17,
!nbndskip = 0
bands_skipped = 'exclude_bands = 1:12,30,31'
wannierize = .true.
num_iter = 500
dis_froz_max= 4.6
dis_froz_min= -5.8
!wdata(1) = 'exclude_bands=30,31'
wdata(1) = 'dis_mix_ratio = 0.5'
wdata(2) = 'dis_num_iter = 2000'
wdata(3) = 'bands_plot : true'
wdata(4) = 'bands_num_points : 300'
wdata(5) = 'bands_plot_format : xmgrace gnuplot'
wdata(6) = 'begin kpoint_path'
wdata(7) = 'M 0.5 0.0 0.0 K 0.3333 0.3333 0.0'
wdata(8) = 'K 0.3333 0.3333 0.0 G 0.0 0.0 0.0'
wdata(9) = 'G 0.0 0.0 0.0 M 0.5 0.0 0.0'
wdata(10) = 'end kpoint_path'
band_plot=.true. ! wannier-bands
filkf = 'kpath.dat'
filqf = 'kpath.dat'
dvscf_dir = '../ph4/save'
nk1 = 12
nk2 = 12
nk3 = 1
nq1 = 4
nq2 = 4
nq3 = 1
/
I hope it helps.
Happy EPWing,
Hari
Re: phDOS and a2F not matching
Posted: Fri Apr 28, 2023 5:29 pm
by simba2828
Yes Sir,
This file is working but it does not give me data file for the phonon bands, only Wannier bands are printed.
So how do I compare the phonon bands with phonon calculations and EPW calculation so that my phdos and a2F can match with some extent.
Shubham
Re: phDOS and a2F not matching
Posted: Tue May 23, 2023 6:12 am
by simba2828
Dear Hari Sir,
I calculated DFT bands and phonon bands using EPW. The phonon bands are matching with the phonon calculated bands using DFPT.
I have seen papers where the phonon DOS (phDOS) are matching with a2F at some extent but mine are not. Also, they are not as spiky as I have seen in papers.
I am attaching the phDOS (prefix.phdos) and a2F (prefix.a2F) on top of each other. There is no overlap at all. I am also attaching the phonon DOS calculated using DFPT as implemented in QE. The smearing I am using in QE and phonon calculations are (degauss = 0.05,el_ph_sigma=0.05), and in EPW, degaussw = 0.04 !eV, degaussq = 0.5 ! meV.
Could you please tell me if I can trust my results even there is no matching in phDOS and a2F?
SIncerely,
Shubham