Example Si: Resistivity is zero in file "si.res.01.1.000"
Posted: Sat May 01, 2021 11:44 am
Dear users,
I am a newbie and just started learning EPW recently. However, when I started to calculate I had some problems. It looks like the tutorial on the web has made some changes to the new version (I'm using QE 6.7 and the latest EPW). I try to follow the example of si case but when I test the resistivity of si, all data is zero. I don't know if I made a mistake at any steps. Could you please let me know any tips or your related experiences with me?. Thank you so much.
I also put the input file for calculation processes. I hope to see your response.
---------scf.in----------
&control
calculation = 'scf'
prefix = 'si'
restart_mode = 'from_scratch'
wf_collect = .true.
pseudo_dir = './'
outdir = './'
/
&system
ibrav = 2
celldm(1) = 10.262
nat = 2
ntyp = 1
ecutwfc = 20
/
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-13
/
ATOMIC_SPECIES
Si 28.0855 Si_r.upf
ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
12 12 12 0 0 0
----------------------------
---------nscf.in----------
&control
calculation = 'scf'
prefix = 'si'
restart_mode = 'from_scratch'
pseudo_dir = './'
outdir = './'
/
&system
ibrav = 2
celldm(1) = 10.262
nat = 2
ntyp = 1
ecutwfc = 20
nbnd = 12
/
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-13
/
ATOMIC_SPECIES
Si 28.0855 Si_r.upf
ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS crystal
216
0.00000000 0.00000000 0.00000000 4.629630e-03
0.00000000 0.00000000 0.16666667 4.629630e-03
0.00000000 0.00000000 0.33333333 4.629630e-03
0.00000000 0.00000000 0.50000000 4.629630e-03
0.00000000 0.00000000 0.66666667 4.629630e-03
0.00000000 0.00000000 0.83333333 4.629630e-03
0.00000000 0.16666667 0.00000000 4.629630e-03
0.00000000 0.16666667 0.16666667 4.629630e-03
. . .
----------------------------
---------ph.in----------
--
&inputph
prefix = 'si',
epsil = .false.,
fildyn = 'si.dyn',
ldisp = .true.
fildvscf = 'dvscf'
nq1=3,
nq2=3,
nq3=3,
tr2_ph = 1.0d-14,
/
---------------------------
---------epw1.in----------
--
&inputepw
prefix = 'si'
amass(1) = 28.0855
outdir = './'
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
nbndsub = 8
lifc = .true.
asr_typ = 'crystal'
wannierize = .true.
num_iter = 1500
iprint = 2
dis_win_max = 18
dis_froz_max= 8.5
proj(1) = 'Si : sp3'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'L 0.50 0.00 0.00 G 0.00 0.00 0.00'
wdata(4) = 'G 0.00 0.00 0.00 X 0.50 0.50 0.00'
wdata(5) = 'end kpoint_path'
wdata(6) = 'bands_num_points = 20'
wdata(7) = 'bands_plot_format = gnuplot'
wdata(8) = 'guiding_centres = .true.'
wdata(9) = 'dis_num_iter = 500'
wdata(10) = 'num_print_cycles = 10'
wdata(11) = 'dis_mix_ratio = 1.0'
wdata(12) = 'use_ws_distance = T'
iverbosity = 0
elecselfen = .true.
phonselfen = .true.
a2f = .true.
ep_coupling = .true.
fsthick = 1.2 ! eV
temps = 1 ! K
degaussw = 0.005 ! eV
dvscf_dir = './save'
!band_plot = .true.
!filkf = './path.txt'
!filqf = './path.txt'
nkf1 = 6
nkf2 = 6
nkf3 = 6
nqf1 = 3
nqf2 = 3
nqf3 = 3
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 3
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000 0.000000000 0.000000000
-0.333333333 0.333333333 -0.333333333
0.000000000 0.666666667 0.000000000
0.666666667 -0.000000000 0.666666667
------------------------------
---------epw2.in----------
--
&inputepw
prefix = 'si'
amass(1) = 28.0855
outdir = './'
elph = .true.
kmaps = .true.
epbwrite = .false.
epbread = .false.
epwwrite = .false.
epwread = .true.
nbndsub = 8
scattering = .true.
scattering_serta = .true.
iterative_bte = .true.
int_mob = .true.
carrier = .true.
ncarrier = 1E13
scissor = 0.7
lifc = .true.
asr_typ = 'crystal'
wannierize = .false.
num_iter = 1500
iprint = 2
dis_win_max = 18
dis_froz_max= 8.5
proj(1) = 'Si : sp3'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'L 0.50 0.00 0.00 G 0.00 0.00 0.00'
wdata(4) = 'G 0.00 0.00 0.00 X 0.50 0.50 0.00'
wdata(5) = 'end kpoint_path'
wdata(6) = 'bands_num_points = 20'
wdata(7) = 'bands_plot_format = gnuplot'
wdata(8) = 'guiding_centres = .true.'
wdata(9) = 'dis_num_iter = 500'
wdata(10) = 'num_print_cycles = 10'
wdata(11) = 'dis_mix_ratio = 1.0'
wdata(12) = 'use_ws_distance = T'
iverbosity = 0
elecselfen = .true.
phonselfen = .true.
a2f = .true.
ep_coupling = .true.
fsthick = 1.2 ! eV
temps = 100 500
nstemp = 50
restart = .true.
restart_step = 500
degaussw = 0.005 ! eV
dvscf_dir = './save'
!band_plot = .true.
!filkf = 'path.txt'
!filqf = 'path.txt'
nkf1 = 20
nkf2 = 20
nkf3 = 20
nqf1 = 20
nqf2 = 20
nqf3 = 20
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 3
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000 0.000000000 0.000000000
-0.333333333 0.333333333 -0.333333333
0.000000000 0.666666667 0.000000000
0.666666667 -0.000000000 0.666666667
-----------------------------
Thank you so much for your valuable time. Hope to see your response.
I am a newbie and just started learning EPW recently. However, when I started to calculate I had some problems. It looks like the tutorial on the web has made some changes to the new version (I'm using QE 6.7 and the latest EPW). I try to follow the example of si case but when I test the resistivity of si, all data is zero. I don't know if I made a mistake at any steps. Could you please let me know any tips or your related experiences with me?. Thank you so much.
I also put the input file for calculation processes. I hope to see your response.
---------scf.in----------
&control
calculation = 'scf'
prefix = 'si'
restart_mode = 'from_scratch'
wf_collect = .true.
pseudo_dir = './'
outdir = './'
/
&system
ibrav = 2
celldm(1) = 10.262
nat = 2
ntyp = 1
ecutwfc = 20
/
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-13
/
ATOMIC_SPECIES
Si 28.0855 Si_r.upf
ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
12 12 12 0 0 0
----------------------------
---------nscf.in----------
&control
calculation = 'scf'
prefix = 'si'
restart_mode = 'from_scratch'
pseudo_dir = './'
outdir = './'
/
&system
ibrav = 2
celldm(1) = 10.262
nat = 2
ntyp = 1
ecutwfc = 20
nbnd = 12
/
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-13
/
ATOMIC_SPECIES
Si 28.0855 Si_r.upf
ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS crystal
216
0.00000000 0.00000000 0.00000000 4.629630e-03
0.00000000 0.00000000 0.16666667 4.629630e-03
0.00000000 0.00000000 0.33333333 4.629630e-03
0.00000000 0.00000000 0.50000000 4.629630e-03
0.00000000 0.00000000 0.66666667 4.629630e-03
0.00000000 0.00000000 0.83333333 4.629630e-03
0.00000000 0.16666667 0.00000000 4.629630e-03
0.00000000 0.16666667 0.16666667 4.629630e-03
. . .
----------------------------
---------ph.in----------
--
&inputph
prefix = 'si',
epsil = .false.,
fildyn = 'si.dyn',
ldisp = .true.
fildvscf = 'dvscf'
nq1=3,
nq2=3,
nq3=3,
tr2_ph = 1.0d-14,
/
---------------------------
---------epw1.in----------
--
&inputepw
prefix = 'si'
amass(1) = 28.0855
outdir = './'
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
nbndsub = 8
lifc = .true.
asr_typ = 'crystal'
wannierize = .true.
num_iter = 1500
iprint = 2
dis_win_max = 18
dis_froz_max= 8.5
proj(1) = 'Si : sp3'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'L 0.50 0.00 0.00 G 0.00 0.00 0.00'
wdata(4) = 'G 0.00 0.00 0.00 X 0.50 0.50 0.00'
wdata(5) = 'end kpoint_path'
wdata(6) = 'bands_num_points = 20'
wdata(7) = 'bands_plot_format = gnuplot'
wdata(8) = 'guiding_centres = .true.'
wdata(9) = 'dis_num_iter = 500'
wdata(10) = 'num_print_cycles = 10'
wdata(11) = 'dis_mix_ratio = 1.0'
wdata(12) = 'use_ws_distance = T'
iverbosity = 0
elecselfen = .true.
phonselfen = .true.
a2f = .true.
ep_coupling = .true.
fsthick = 1.2 ! eV
temps = 1 ! K
degaussw = 0.005 ! eV
dvscf_dir = './save'
!band_plot = .true.
!filkf = './path.txt'
!filqf = './path.txt'
nkf1 = 6
nkf2 = 6
nkf3 = 6
nqf1 = 3
nqf2 = 3
nqf3 = 3
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 3
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000 0.000000000 0.000000000
-0.333333333 0.333333333 -0.333333333
0.000000000 0.666666667 0.000000000
0.666666667 -0.000000000 0.666666667
------------------------------
---------epw2.in----------
--
&inputepw
prefix = 'si'
amass(1) = 28.0855
outdir = './'
elph = .true.
kmaps = .true.
epbwrite = .false.
epbread = .false.
epwwrite = .false.
epwread = .true.
nbndsub = 8
scattering = .true.
scattering_serta = .true.
iterative_bte = .true.
int_mob = .true.
carrier = .true.
ncarrier = 1E13
scissor = 0.7
lifc = .true.
asr_typ = 'crystal'
wannierize = .false.
num_iter = 1500
iprint = 2
dis_win_max = 18
dis_froz_max= 8.5
proj(1) = 'Si : sp3'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'L 0.50 0.00 0.00 G 0.00 0.00 0.00'
wdata(4) = 'G 0.00 0.00 0.00 X 0.50 0.50 0.00'
wdata(5) = 'end kpoint_path'
wdata(6) = 'bands_num_points = 20'
wdata(7) = 'bands_plot_format = gnuplot'
wdata(8) = 'guiding_centres = .true.'
wdata(9) = 'dis_num_iter = 500'
wdata(10) = 'num_print_cycles = 10'
wdata(11) = 'dis_mix_ratio = 1.0'
wdata(12) = 'use_ws_distance = T'
iverbosity = 0
elecselfen = .true.
phonselfen = .true.
a2f = .true.
ep_coupling = .true.
fsthick = 1.2 ! eV
temps = 100 500
nstemp = 50
restart = .true.
restart_step = 500
degaussw = 0.005 ! eV
dvscf_dir = './save'
!band_plot = .true.
!filkf = 'path.txt'
!filqf = 'path.txt'
nkf1 = 20
nkf2 = 20
nkf3 = 20
nqf1 = 20
nqf2 = 20
nqf3 = 20
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 3
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000 0.000000000 0.000000000
-0.333333333 0.333333333 -0.333333333
0.000000000 0.666666667 0.000000000
0.666666667 -0.000000000 0.666666667
-----------------------------
Thank you so much for your valuable time. Hope to see your response.