Inquiry about high k point mesh for interpolation and population SR
Posted: Wed Sep 01, 2021 2:36 am
Hello! I did an electron mobility calculation for MoS2 with the following input files:
scf calculation
ph.x calculation
nscf calculation
epw1.in
epw2.in
I noticed from the epw2.out that the k point mesh for interpolation is higher than the number of k-points inside fsthick * 1.2 in the full BZ. This might be the reason for the slow calculation. Is this a problem? How can I fix this?
Any help is much appreciated. Thanks.
scf calculation
Code: Select all
&CONTROL
calculation = 'scf',
prefix = 'mos2',
outdir = './'
pseudo_dir = '/home/melsa.ducut/scratch2/nc-fr-04_pbe_standard'
wf_collect = .true.,
disk_io = 'low',
verbosity = 'high',
/
&SYSTEM
ibrav = 4, A = 3.1843674, C = 15.0000000,
nat = 3, ntyp = 2,
ecutwfc = 80,
ecutrho = 320,
/
&ELECTRONS
diagonalization = 'david'
electron_maxstep = 100,
conv_thr = 1.00000e-13,
/
ATOMIC_SPECIES
Mo 95.94000 Mo.upf
S 32.06600 S.upf
ATOMIC_POSITIONS (angstrom)
Mo 0.000000 0.000000 7.063556
S 1.592033 0.919161 8.627113
S 1.592033 0.919161 5.500000
K_POINTS (automatic)
7 7 1 0 0 0Code: Select all
phonon cal
&inputph
amass(1)=95.94000,
amass(2)=32.06600,
outdir = './',
prefix = 'mos2',
fildvscf = 'dvscf',
fildyn = 'mos2.dyn.xml',
tr2_ph = 1.0e-17,
ldisp =.true.,
epsil=.true.,
nq1 = 4,
nq2 = 4,
nq3 = 4,
/Code: Select all
&CONTROL
calculation = 'bands',
prefix = 'mos2',
outdir = './'
pseudo_dir = '/home/melsa.ducut/scratch2/nc-fr-04_pbe_standard'
wf_collect = .true.,
disk_io = 'low',
verbosity = 'high',
/
&SYSTEM
ibrav = 4, A = 3.1843674, C = 15.0000000,
nat = 3, ntyp = 2,
ecutwfc = 80,
ecutrho = 320,
nbnd = 30,
! nosym = .TRUE.
/
&ELECTRONS
diagonalization = 'david'
electron_maxstep = 100,
conv_thr = 1.00000e-13,
/
ATOMIC_SPECIES
Mo 95.94000 Mo.upf
S 32.06600 S.upf
ATOMIC_POSITIONS (angstrom)
Mo 0.000000 0.000000 7.063556
S 1.592033 0.919161 8.627113
S 1.592033 0.919161 5.500000
K_POINTS crystal
64
0.00000000 0.00000000 0.00000000 1.562500e-02
0.00000000 0.00000000 0.25000000 1.562500e-02
0.00000000 0.00000000 0.50000000 1.562500e-02
0.00000000 0.00000000 0.75000000 1.562500e-02
0.00000000 0.25000000 0.00000000 1.562500e-02
0.00000000 0.25000000 0.25000000 1.562500e-02
0.00000000 0.25000000 0.50000000 1.562500e-02
0.00000000 0.25000000 0.75000000 1.562500e-02
0.00000000 0.50000000 0.00000000 1.562500e-02
0.00000000 0.50000000 0.25000000 1.562500e-02
0.00000000 0.50000000 0.50000000 1.562500e-02
0.00000000 0.50000000 0.75000000 1.562500e-02
0.00000000 0.75000000 0.00000000 1.562500e-02
0.00000000 0.75000000 0.25000000 1.562500e-02
0.00000000 0.75000000 0.50000000 1.562500e-02
0.00000000 0.75000000 0.75000000 1.562500e-02
0.25000000 0.00000000 0.00000000 1.562500e-02
0.25000000 0.00000000 0.25000000 1.562500e-02
0.25000000 0.00000000 0.50000000 1.562500e-02
0.25000000 0.00000000 0.75000000 1.562500e-02
0.25000000 0.25000000 0.00000000 1.562500e-02
0.25000000 0.25000000 0.25000000 1.562500e-02
0.25000000 0.25000000 0.50000000 1.562500e-02
0.25000000 0.25000000 0.75000000 1.562500e-02
0.25000000 0.50000000 0.00000000 1.562500e-02
0.25000000 0.50000000 0.25000000 1.562500e-02
0.25000000 0.50000000 0.50000000 1.562500e-02
0.25000000 0.50000000 0.75000000 1.562500e-02
0.25000000 0.75000000 0.00000000 1.562500e-02
0.25000000 0.75000000 0.25000000 1.562500e-02
0.25000000 0.75000000 0.50000000 1.562500e-02
0.25000000 0.75000000 0.75000000 1.562500e-02
0.50000000 0.00000000 0.00000000 1.562500e-02
0.50000000 0.00000000 0.25000000 1.562500e-02
0.50000000 0.00000000 0.50000000 1.562500e-02
0.50000000 0.00000000 0.75000000 1.562500e-02
0.50000000 0.25000000 0.00000000 1.562500e-02
0.50000000 0.25000000 0.25000000 1.562500e-02
0.50000000 0.25000000 0.50000000 1.562500e-02
0.50000000 0.25000000 0.75000000 1.562500e-02
0.50000000 0.50000000 0.00000000 1.562500e-02
0.50000000 0.50000000 0.25000000 1.562500e-02
0.50000000 0.50000000 0.50000000 1.562500e-02
0.50000000 0.50000000 0.75000000 1.562500e-02
0.50000000 0.75000000 0.00000000 1.562500e-02
0.50000000 0.75000000 0.25000000 1.562500e-02
0.50000000 0.75000000 0.50000000 1.562500e-02
0.50000000 0.75000000 0.75000000 1.562500e-02
0.75000000 0.00000000 0.00000000 1.562500e-02
0.75000000 0.00000000 0.25000000 1.562500e-02
0.75000000 0.00000000 0.50000000 1.562500e-02
0.75000000 0.00000000 0.75000000 1.562500e-02
0.75000000 0.25000000 0.00000000 1.562500e-02
0.75000000 0.25000000 0.25000000 1.562500e-02
0.75000000 0.25000000 0.50000000 1.562500e-02
0.75000000 0.25000000 0.75000000 1.562500e-02
0.75000000 0.50000000 0.00000000 1.562500e-02
0.75000000 0.50000000 0.25000000 1.562500e-02
0.75000000 0.50000000 0.50000000 1.562500e-02
0.75000000 0.50000000 0.75000000 1.562500e-02
0.75000000 0.75000000 0.00000000 1.562500e-02
0.75000000 0.75000000 0.25000000 1.562500e-02
0.75000000 0.75000000 0.50000000 1.562500e-02
0.75000000 0.75000000 0.75000000 1.562500e-02
Code: Select all
--
&inputepw
prefix = 'mos2' ! prefix used in pw.x calculations
amass(1) = 95.94000, ! mass of Mo
amass(2) = 32.06600, ! mass of S
outdir = './' ! same outdir used in pw.x calculations
elph = .true. ! If .true. calculate e-ph coefficients. default .false.
epbwrite = .true. ! If epbwrite = .true., the electron-phonon matrix elements in the coarse Bloch
! representation and relevant data (dyn matrices) are written to disk. default .false.
epbread = .false. ! If epbread = .true. the above quantities are read from the ‘prefix.epb’ files. Pool dependent files.
epwwrite = .true. ! If epwwrite = .true., the electron-phonon matrix elements in the coarse
! Wannier representation and relevant data (dyn matrices) are written to disk. default .true.
epwread = .false. ! If epwread = .true., the electron-phonon matrix elements in the coarse
! Wannier representation are read from the ‘epwdata.fmt’ and ‘XX.epmatwpX’ files. default .false.
etf_mem = 1 ! When etf_mem = 1, more IO (slower) but less memory is required. default 1
lpolar = .true. ! polar material default .false.
vme = 'wannier' ! If .true. then calculate the velocity matrix elements beyond the local approximation. default .false.
use_ws = .false.
lifc = .false. ! default .false. If .true. uses the real-space inter-atomic force constant generated by q2r.x.
asr_typ = 'simple' ! default 'simple'. Kind of acoustic sum rule that can be imposed in real space.
! Possible ASR are ‘simple’, ‘crystal’, ‘one-dim’ and ‘zero-dim’.
! lphase = .true. ! If .true. then fix the gauge for the interpolated dynamical matrix and electronic Hamiltonian. default .false.
nbndsub = 11 ! Number of wannier functions to utilize.
! bands_skipped = 0
bands_skipped = 'exclude_bands = 1-13, 25-30' ! List of bands to exclude from the wannierization.
wannierize = .true. ! default .false. Calculate the Wannier functions using W90 library calls
! and write rotation matrix to file ‘filukk’. If .false., filukk is read from disk.
num_iter = 100 ! number of iteration in the minimization of wavefunction??
iprint = 3 ! Output verbosity level default 1
dis_win_max = 13.0 ! Top of the outer energy window
dis_win_min = 2.0 ! Bottom of the outer energy window
dis_froz_max= 8.5 ! Top of the inner (frozen) energy window
proj(1) = 'Mo:d'
proj(2) = 'S:p'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.00 0.00 0.00 M 0.50 0.00 0.00'
wdata(4) = 'M 0.50 0.00 0.00 K 0.33 0.33 0.00'
wdata(5) = 'K 0.33 0.33 0.00 G 0.00 0.00 0.00'
wdata(6) = 'end kpoint_path'
wdata(7) = 'bands_plot_format = gnuplot'
wdata(8) = 'guiding_centres = .true.'
wdata(9) = 'dis_num_iter = 200' ! Number of iterations for the minimisation of wavefunction??
wdata(10) = 'num_print_cycles = 1' ! Control frequency of printing
wdata(11) = 'dis_mix_ratio = 0.5' ! Mixing ratio during the minimisation of wavefunction??
wdata(12) = 'conv_tol = 1E-10' ! The convergence tolerance for finding wavefunction
wdata(13) = 'conv_window = 2' ! The number of iterations over which convergence of wavefunction?? is assessed
wdata(14) = 'use_ws_distance = T'
elecselfen = .false. ! Calculate the electron self-energy from the el-ph interaction. default .false.
phonselfen = .false. ! Calculate the phonon self-energy from the el-ph interaction. default .false.
a2f = .false. ! Calculate Eliashberg spectral function, α2F(ω), transport Eliashberg spectral function α2Ftr(ω),
! and phonon density of states F(ω). Only allowed in the case of phonselfen = .true. default .false.
fsthick = 100 ! Width of the Fermi surface window to take into account states in the self-energy delta functions in [eV].
! Narrowing this value reduces the number of bands included in the selfenergy calculations. default 1.d10
temps = 1 ! K ! Temperature values used in superconductivitiy, transport, indabs, etc..
! If no temps are provided, temps=300 and nstemp =1.
nstemp = 1
degaussw = 0.001 ! Smearing in the energy-conserving delta functions in [eV] default 0.025
dvscf_dir = './save/' ! Directory where ‘prefix.[dvscf|dyn]_q??’ files are located.
! efermi_read = .true. ! If .true. the Fermi energy is read from the input file.
band_plot = .true. ! Writes files for band structure and phonon dispersion plots.
! The k-path and q-path is provided using filkf and filqf. default .false.
filkf = './GMKG.txt' ! File which contains the fine k-mesh or the k-path of electronic states to be calculated for elinterp.
filqf = './GMKG.txt' ! File which contains the fine q-mesh or the q-path of phonon states to be calculated for phinterp.
nk1 = 4 ! Dimensions of the coarse electronic grid, corresponds to the nscf calculation and wfs in the outdir.
nk2 = 4
nk3 = 4
nq1 = 4 ! Dimensions of the coarse phonon grid, corresponds to the nqs list.
nq2 = 4
nq3 = 4
/Code: Select all
--
&inputepw
prefix = 'mos2' ! prefix used in pw.x calculations
amass(1) = 95.94000, ! mass of Mo
amass(2) = 32.06600, ! mass of S
outdir = './' ! same outdir used in pw.x calculations
elph = .true.
! kmaps = .true.
! epbwrite = .false.
! epbread = .false.
epwwrite = .false.
epwread = .true.
etf_mem = 3
lpolar = .true.
vme = 'wannier'
mp_mesh_k = .true.
use_ws = .false.
scattering = .true.
scattering_serta = .true.
int_mob = .false.
carrier = .true.
ncarrier = 1E13
iterative_bte = .true.
epmatkqread = .false.
mob_maxiter = 300
broyden_beta= 1.0
bfieldx = 0.0d0
bfieldy = 0.0d0
bfieldz = 1.0d-10 ! Apply a magnetic field along Cart. z
nstemp = 1
temps = 300
restart = .true.
restart_step = 1000
selecqread = .false.
nbndsub = 11 ! Number of wannier functions to utilize.
! bands_skipped = 0
bands_skipped = 'exclude_bands = 1-13, 25-30' ! List of bands to exclude from the wannierization.
wannierize = .false.
num_iter = 100
iprint = 3
dis_win_max = 13.0 ! Top of the outer energy window
dis_win_min = 2.0 ! Bottom of the outer energy window
proj(1) = 'Mo:d'
proj(2) = 'S:p'
num_iter = 100 ! number of iteration in the minimization of wavefunction??
iprint = 3 ! Output verbosity level default 1
dis_win_max = 13.0 ! Top of the outer energy window
dis_win_min = 2.0 ! Bottom of the outer energy window
dis_froz_max= 8.5 ! Top of the inner (frozen) energy window
proj(1) = 'Mo:d'
proj(2) = 'S:p'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.00 0.00 0.00 M 0.50 0.00 0.00'
wdata(4) = 'M 0.50 0.00 0.00 K 0.33 0.33 0.00'
wdata(5) = 'K 0.33 0.33 0.00 G 0.00 0.00 0.00'
wdata(6) = 'end kpoint_path'
wdata(7) = 'bands_plot_format = gnuplot'
wdata(8) = 'guiding_centres = .true.'
wdata(9) = 'dis_num_iter = 200' ! Number of iterations for the minimisation of wavefunction??
wdata(10) = 'num_print_cycles = 1' ! Control frequency of printing
wdata(11) = 'dis_mix_ratio = 0.5' ! Mixing ratio during the minimisation of wavefunction??
wdata(12) = 'conv_tol = 1E-10' ! The convergence tolerance for finding wavefunction
wdata(13) = 'conv_window = 2' ! The number of iterations over which convergence of wavefunction?? is assessed
wdata(14) = 'use_ws_distance = T'
elecselfen = .false.
phonselfen = .false.
a2f = .false.
fsthick = 1.8 ! eV
degaussw = 0.00 ! eV
efermi_read = .true.
fermi_energy = 1.622763
dvscf_dir = './save'
nkf1 = 20
nkf2 = 20
nkf3 = 20
nqf1 = 20
nqf2 = 20
nqf3 = 20
nk1 = 4
nk2 = 4
nk3 = 4
nq1 = 4
nq2 = 4
nq3 = 4
/
I also noticed that the population SR is not as low as I would like. This should be zero right? The tutorial calculations I tried had population SR around E-25 so this was also odd to me.===================================================================
Number of k-points inside fsthick * 1.2 in the full BZ: 8000
Size of k point mesh for interpolation: 8400
Max number of k points per pool: 382
Fermi energy coarse grid = 0.681843 eV
===================================================================
Any help is much appreciated. Thanks.
Code: Select all
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 1.3670 0.10000E+14 -0.99996E-03 0.188688E+04 0.334006E+03 -0.288046E+03
0.333964E+03 0.150125E+04 -0.166304E+03
-0.231892E+03 -0.133888E+03 0.538681E+04
0.000000E+00 Max error
=============================================================================================