Bad termination error during epw1 calculation
Posted: Tue Jul 27, 2021 2:20 am
I am doing mobility calculations for pristine MoS2. Was able to do scf>ph>pp.py>nscf
but I encountered a problem when I did the epw1 calculations. There is a bad termination error.
Here is the last few lines before the error and the error itself.
Here is my epw1.in code
What can I do to resolve this? If other relevant files are needed please let me know. Thanks.
but I encountered a problem when I did the epw1 calculations. There is a bad termination error.
Here is the last few lines before the error and the error itself.
Code: Select all
Reading data about k-point neighbours
- All neighbours are found
AMN
k points = 64 in 44 pools
1 of 2 on ionode
2 of 2 on ionode
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 32331 RUNNING AT XXXXXX-cpu-31
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
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 = 3 ! Number of wannier functions to utilize.
bands_skipped = 'exclude_bands = 1' ! 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 = 1500 ! number of iteration in the minimization of wavefunction??
iprint = 3 ! Output verbosity level default 1
dis_win_max = 3.0 ! Top of the outer energy window
dis_win_min = -3.0 ! Bottom of the outer energy window
dis_froz_max= 2.5 ! 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 -0.50 0.00'
wdata(4) = 'M 0.50 -0.50 0.00 K 0.67 -0.33 0.00'
wdata(5) = 'K 0.67 -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 = 1000' ! Number of iterations for the minimisation of wavefunction??
wdata(10) = 'num_print_cycles = 10' ! Control frequency of printing
wdata(11) = 'dis_mix_ratio = 1.0' ! Mixing ratio during the minimisation of wavefunction??
wdata(12) = 'conv_tol = 1E-8' ! The convergence tolerance for finding wavefunction
wdata(13) = 'conv_window = 4' ! 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 = 100.0 ! 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 = 0.01 ! 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 = './LGXKG.txt' ! File which contains the fine k-mesh or the k-path of electronic states to be calculated for elinterp.
filqf = './LGXKG.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
/
What can I do to resolve this? If other relevant files are needed please let me know. Thanks.