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Wrong phnon linewidth
Posted: Sun Mar 13, 2022 7:16 pm
by ilias-serifi
Hello dear experts and users
After getting the phonon stable and a good spread not exceeds 23 for 12 bands and all the physical values are normal i decide to plot the phonon linewidth
but i got a discontinued lines and a wrong phonon dispersion not the same as the phonon in the save file.
can someone give me a solution for this
here attached the plot of the phonon and phonon linewidth
best regard
Re: Wrong phnon linewidth
Posted: Mon Mar 14, 2022 6:28 pm
by hlee
Dear ilias-serifi:
Could you provide all inputs and outputs so that we can look into your issue?
Sincerely,
H. Lee
Re: Wrong phnon linewidth
Posted: Tue Mar 15, 2022 12:07 pm
by ilias-serifi
Dear H.Lee
Thanks you for your quick reply
here attached the inputs
--
&inputepw
prefix = 'B3S'
amass(1) = 10.811
amass(2) = 32.065
outdir = './'
iverbosity = 0
ep_coupling = .true.
elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
nbndsub = 12
wannierize = .true.
num_iter = 1000
iprint = 2
dis_win_max = 1000
dis_win_min = -10
dis_froz_max= -3.5
dis_froz_min= -5
proj(1) = 'B :pz'
proj(2) = 'S: px,py,pz'
efermi_read = .true.
fermi_energy = -3.5501
! bands_skipped = 'exclude_bands = 1-2'
elecselfen = .true.
phonselfen = .true.
a2f = .true.
! wannier_plot_list = '2-3, 5-6, 9-16, 18'
wdata(1) = 'dis_num_iter = 5000'
wdata(2) = 'dis_mix_ratio = 0.9'
wdata(3) = 'guiding_centres = .true.'
wdata(4) = 'bands_plot = true'
wdata(5) = 'bands_num_points = 40'
wdata(6) = 'begin kpoint_path'
wdata(7) = 'G 0.00 0.00 0.00 Y 0.00 0.50 0.00'
wdata(8) = 'Y 0.00 0.50 0.00 T 0.50 0.50 0.00'
wdata(9) = 'T 0.50 0.50 0.00 Z 0.50 0.00 0.00'
wdata(10) = 'Z 0.50 0.00 0.00 G 0.00 0.00 0.00'
wdata(11) = 'end kpoint_path'
wdata(12) = 'num_print_cycles = 50'
fermi_plot = .true.
iverbosity = 0
! system_2d = .true.
! fsthick = 10 ! eV
temps = 1 ! K (same as PRB 76, 165108)
degaussw = 0.5 ! eV
dvscf_dir = '../phonon/save/'
filukk = './B3S.ukk'
! filqf = 'path.dat'
! 'Al_band.kpt'
nkf1 = 140
nkf2 = 140
nkf3 = 1
nqf1 = 70
nqf2 = 70
nqf3 = 1
nk1 = 10
nk2 = 10
nk3 = 1
nq1 = 5
nq2 = 5
nq3 = 1
/
13 cartesian
0.000000000 0.000000000 0.000000000
0.001118755 0.232323006 0.000000000
0.002237510 0.464646013 0.000000000
0.199995077 -0.001503953 0.000000000
0.201113832 0.230819053 0.000000000
0.202232587 0.463142060 0.000000000
0.197757567 -0.466149966 0.000000000
0.198876322 -0.233826960 0.000000000
0.399990153 -0.003007906 0.000000000
0.401108908 0.229315100 0.000000000
0.402227663 0.461638107 0.000000000
0.397752643 -0.467653919 0.000000000
0.398871398 -0.235330913 0.000000000
The spread in epw.in
Code: Select all
MMN calculated
Running Wannier90
Wannier Function centers (cartesian, alat) and spreads (ang):
( 0.86462 0.18211 1.61545) : 3.09729
( 0.16614 0.62959 1.61331) : 3.03466
( 0.51151 0.83951 1.62165) : 2.95468
( 0.65693 0.19510 1.60977) : 2.79586
( 1.00316 -0.02900 1.61875) : 3.09062
( 0.36221 0.63935 1.61981) : 3.18503
( 0.14891 0.20643 1.60752) : 1.25662
( 0.37133 0.20131 1.61004) : 1.39032
( 0.25771 0.38941 1.61420) : 1.08566
( 0.75885 0.54913 1.62856) : 1.66114
( 0.87158 0.60748 1.63278) : 1.05209
( 0.75935 0.42076 1.62811) : 1.04194
-------------------------------------------------------------------
WANNIER : 1132.95s CPU 1133.73s WALL ( 1 calls)
-------------------------------------------------------------------
Code: Select all
Fermi surface calculation on fine mesh
Fermi level (eV) = -3.550100
12 bands within the Fermi window
===================================================================
Eliashberg Spectral Function in the Migdal Approximation
===================================================================
lambda : 1.2088392
lambda_tr : 13.6329806
Estimated Allen-Dynes Tc
logavg = 0.0006587 l_a2f = 1.2684495
mu = 0.10 Tc = 9.947020522315 K
mu = 0.12 Tc = 9.243274263592 K
mu = 0.14 Tc = 8.545206130455 K
mu = 0.16 Tc = 7.854873667138 K
mu = 0.18 Tc = 7.174556936089 K
mu = 0.20 Tc = 6.506769456852 K
a2F : 9.70s CPU 9.70s WALL ( 1 calls)
Unfolding on the coarse grid
dvanqq2 : 127.31s CPU 127.67s WALL ( 25 calls)
elphon_wrap : 43868.45s CPU 43993.28s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 250.53s CPU 250.54s WALL ( 26 calls)
init_vloc : 1.33s CPU 1.33s WALL ( 1 calls)
init_us_1 : 0.83s CPU 0.83s WALL ( 2 calls)
newdq2 : 224.67s CPU 224.79s WALL ( 600 calls)
dvanqq2 : 127.31s CPU 127.67s WALL ( 25 calls)
Electron-Phonon interpolation
ephwann : 34681.99s CPU 35073.92s WALL ( 1 calls)
ep-interp : 34667.35s CPU 35058.88s WALL ( 4900 calls)
PH SELF-ENER : 2194.28s CPU 2194.56s WALL ( 4900 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.03s CPU 0.03s WALL ( 1 calls)
ep: step 1 : 0.18s CPU 0.18s WALL ( 600 calls)
ep: step 2 : 34680.91s CPU 35072.84s WALL ( 1 calls)
DynW2B : 1.40s CPU 1.40s WALL ( 4900 calls)
HamW2B : 1813.66s CPU 1823.14s WALL (24017350 calls)
ephW2Bp : 1451.13s CPU 1513.29s WALL ( 4900 calls)
ephW2B : 14081.91s CPU 14139.31s WALL (12005000 calls)
vmewan2bloch : 5700.15s CPU 5725.04s WALL (24010000 calls)
vmewan2bloch : 5700.15s CPU 5725.04s WALL (24010000 calls)
Total program execution
EPW : 22h 8m CPU 22h17m WALL
===============================================================================
The functionality-dependent EPW.bib file was created with suggested citations.
Please consider citing the papers listed in EPW.bib.
===============================================================================
best regard sir
Re: Wrong phnon linewidth
Posted: Wed Mar 16, 2022 5:43 pm
by hlee
Dear ilias-serifi:
The epw.in you attached doesn't correspond to the input which calculates the phonon linewidth along the selected q path, but on the regular q points.
You mentioned that you obtained the wrong phonon dispersions and linewidth along the selected q path. So I would like to look at the inputs with which you obtained wrong phonon dispersions and linewidth.
Sincerely,
H. Lee
Re: Wrong phnon linewidth
Posted: Sun Mar 20, 2022 9:40 pm
by ilias-serifi
Dear H.Lee
yes you have reason i just figure out that i use a wrong process to get the phonon linewidth
what i want is to plot the phonon self energy on the phonon dispersion of the system i use two inputs
the first is for giving me the out put band.kpt and it's turn well
epw.in
Code: Select all
--
&inputepw
prefix = 'B3S'
amass(1) = 10.811
amass(2) = 32.065
outdir = './'
! iverbosity = 2
ep_coupling = .true.
elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
! ephwrite = .true.
nbndsub = 12
nsiter = 500
max_memlt = 4d0
wannierize = .true.
num_iter = 1000
iprint = 2
dis_win_max = 1000
dis_win_min = -10
dis_froz_max= -3.5
dis_froz_min= -5
! eliashberg = .true.
! wscut = 0.3
proj(1) = 'B :pz'
proj(2) = 'S: px,py,pz'
efermi_read = .true.
fermi_energy = -3.5501
! bands_skipped = 'exclude_bands = 1-2'
! elecselfen = .true.
phonselfen = .false.
a2f = .false.
! wannier_plot_list = '2-3, 5-6, 9-16, 18'
wdata(1) = 'dis_num_iter = 5000'
wdata(2) = 'dis_mix_ratio = 0.9'
wdata(3) = 'guiding_centres = .true.'
wdata(4) = 'bands_plot = true'
wdata(5) = 'bands_num_points = 40'
wdata(6) = 'begin kpoint_path'
wdata(7) = 'G 0.00 0.00 0.00 Y 0.00 0.50 0.00'
wdata(8) = 'Y 0.00 0.50 0.00 T 0.50 0.50 0.00'
wdata(9) = 'T 0.50 0.50 0.00 Z 0.50 0.00 0.00'
wdata(10) = 'Z 0.50 0.00 0.00 G 0.00 0.00 0.00'
wdata(11) = 'end kpoint_path'
wdata(12) = 'num_print_cycles = 50'
fermi_plot = .true.
! iverbosity = 0
! system_2d = .true.
fsthick = 15 ! eV
temps = 1
degaussw = 0.5 ! eV
dvscf_dir = '../phonon/save/'
filukk = './B3S.ukk'
! filqf = './'
! 'Al_band.kpt'
! band_plot = .true.
nkf1 = 50
nkf2 = 50
nkf3 = 1
nqf1 = 25
nqf2 = 25
nqf3 = 1
nk1 = 10
nk2 = 10
nk3 = 1
nq1 = 5
nq2 = 5
nq3 = 1
/
13 cartesian
0.000000000 0.000000000 0.000000000
0.001118755 0.232323006 0.000000000
0.002237510 0.464646013 0.000000000
0.199995077 -0.001503953 0.000000000
0.201113832 0.230819053 0.000000000
0.202232587 0.463142060 0.000000000
0.197757567 -0.466149966 0.000000000
0.198876322 -0.233826960 0.000000000
0.399990153 -0.003007906 0.000000000
0.401108908 0.229315100 0.000000000
0.402227663 0.461638107 0.000000000
0.397752643 -0.467653919 0.000000000
0.398871398 -0.235330913 0.000000000
but in the second input i find a problem in the filqf and filkf files
epw1.in
Code: Select all
--
&inputepw
prefix = 'B3S'
amass(1) = 10.811
amass(2) = 32.065
outdir = './'
! iverbosity = 2
ep_coupling = .true.
elph = .true.
epbwrite = .false.
epbread = .true.
epwwrite = .true.
epwread = .false.
! ephwrite = .true.
nbndsub = 12
nsiter = 500
max_memlt = 4d0
wannierize = .false.
num_iter = 1000
iprint = 2
dis_win_max = 1000
dis_win_min = -10
dis_froz_max= -3.5
dis_froz_min= -5
! eliashberg = .true.
! wscut = 0.3
proj(1) = 'B :pz'
proj(2) = 'S: px,py,pz'
efermi_read = .true.
fermi_energy = -3.5501
! bands_skipped = 'exclude_bands = 1-2'
! elecselfen = .true.
phonselfen = .false.
a2f = .false.
! wannier_plot_list = '2-3, 5-6, 9-16, 18'
wdata(1) = 'dis_num_iter = 5000'
wdata(2) = 'dis_mix_ratio = 0.9'
wdata(3) = 'guiding_centres = .true.'
wdata(4) = 'bands_plot = true'
wdata(5) = 'bands_num_points = 40'
wdata(6) = 'begin kpoint_path'
wdata(7) = 'G 0.00 0.00 0.00 Y 0.00 0.50 0.00'
wdata(8) = 'Y 0.00 0.50 0.00 T 0.50 0.50 0.00'
wdata(9) = 'T 0.50 0.50 0.00 Z 0.50 0.00 0.00'
wdata(10) = 'Z 0.50 0.00 0.00 G 0.00 0.00 0.00'
wdata(11) = 'end kpoint_path'
wdata(12) = 'num_print_cycles = 50'
fermi_plot = .true.
! iverbosity = 0
! system_2d = .true.
fsthick = 15 ! eV
temps = 1
degaussw = 0.5 ! eV
dvscf_dir = '../phonon/save/'
filukk = './B3S.ukk'
filqf = 'B3S_band.kpt'
filkf = 'B3S_band.kpt'
! 'Al_band.kpt'
band_plot = .true.
! nkf1 = 50
! nkf2 = 50
! nkf3 = 1
! nqf1 = 25
! nqf2 = 25
! nqf3 = 1
nk1 = 10
nk2 = 10
nk3 = 1
nq1 = 5
nq2 = 5
nq3 = 1
/
13 cartesian
0.000000000 0.000000000 0.000000000
0.001118755 0.232323006 0.000000000
0.002237510 0.464646013 0.000000000
0.199995077 -0.001503953 0.000000000
0.201113832 0.230819053 0.000000000
0.202232587 0.463142060 0.000000000
0.197757567 -0.466149966 0.000000000
0.198876322 -0.233826960 0.000000000
0.399990153 -0.003007906 0.000000000
0.401108908 0.229315100 0.000000000
0.402227663 0.461638107 0.000000000
0.397752643 -0.467653919 0.000000000
0.398871398 -0.235330913 0.000000000
this is the error message
Code: Select all
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
===================================================================
Memory usage: VmHWM = 445Mb
VmPeak = 608Mb
===================================================================
Using q-mesh file: B3S_band.kpt
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine loadqmesh_serial (1):
ERROR: Specify either crystal or cartesian coordinates in the filqf file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Best regard sir
Re: Wrong phnon linewidth
Posted: Mon Mar 21, 2022 7:32 pm
by hlee
Dear ilias-serifi:
Using q-mesh file: B3S_band.kpt
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine loadqmesh_serial (1):
ERROR: Specify either crystal or cartesian coordinates in the filqf file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Could you show me the B3S_band.kpt file?
In addition, could you let me know the exact version of EPW you are using?
Sincerely,
H. Lee