EPC g(q) MoS2-ML : SIGSEGV: Segmentation fault
Posted: Thu Mar 14, 2019 10:04 am
Dear Experts,
I am trying to compute the electron-phonon coupling matrix elements of a monolayer of MoS2
But when I try to run EPW.X I get the following error
Any help will be appreciated! thank you!!!
I used
mpirun -np 4 pw.x < scf.in > scf.out
mpirun -np 4 pw.x < nscf.in > nscf.out
mpirun -np 4 epw.x -npool 4 < epw.in > epw.out
(I also tried with -np 1)
while for phonons
[...]
#SBATCH --nodes=4
#SBATCH --ntasks-per-core=2
#SBATCH --ntasks-per-node=12
#SBATCH --cpus-per-task=2
[...]
srun ph.x -in ph.in
and as inputs
(PP from http://www.quantum-simulation.org/potentials/sg15_oncv/)
scf.in
ph.in
nscf.in
epw.in
Respectfully,
Sara Fiore
I am trying to compute the electron-phonon coupling matrix elements of a monolayer of MoS2
But when I try to run EPW.X I get the following error
Code: Select all
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2b921484b26f in ???
#1 0x2b9214893c15 in ???
#2 0x2b921489610b in ???
#3 0x5abe49 in setup_dgc_
at /scratch/local/q-e-qe-6.3/LR_Modules/setup_dgc.f90:53
#4 0x436c1e in epw_setup_
at /scratch/local/q-e-qe-6.3/EPW/src/epw_setup.f90:210
#5 0x406133 in epw
at /scratch/local/q-e-qe-6.3/EPW/src/epw.f90:102
#6 0x405fac in main
at /scratch/local/q-e-qe-6.3/EPW/src/epw.f90:23
Any help will be appreciated! thank you!!!
I used
mpirun -np 4 pw.x < scf.in > scf.out
mpirun -np 4 pw.x < nscf.in > nscf.out
mpirun -np 4 epw.x -npool 4 < epw.in > epw.out
(I also tried with -np 1)
while for phonons
[...]
#SBATCH --nodes=4
#SBATCH --ntasks-per-core=2
#SBATCH --ntasks-per-node=12
#SBATCH --cpus-per-task=2
[...]
srun ph.x -in ph.in
and as inputs
(PP from http://www.quantum-simulation.org/potentials/sg15_oncv/)
scf.in
Code: Select all
&control
calculation='scf'
title ='MoS2'
restart_mode='from_scratch'
pseudo_dir='../PHONON/'
outdir='./'
prefix='MoS2',
/
&system
ibrav=0
nat=3,
ntyp=2,
ecutwfc = 150,
ecutrho = 1500,
/
&electrons
conv_thr = 1.0d-13
/
ATOMIC_SPECIES
Mo 95.94 Mo_ONCV_PBE-1.0.upf
S 32.065 S_ONCV_PBE-1.1.upf
ATOMIC_POSITIONS angstrom
Mo -0.0000000000 1.8386990572 11.5773510440
S 1.5923600935 0.9193495287 10.0139409592
S 1.5923600935 0.9193495287 13.1407611289
K_POINTS automatic
16 16 1 0 0 0
CELL_PARAMETERS angstrom
3.1847201870 -0.0000000000 0.0000000000
-1.5923600935 2.7580485859 0.0000000000
0.0000000000 0.0000000000 23.1547020881
ph.in
Code: Select all
phonons of MoS2
&INPUTPH
alpha_mix(1) = 4.0000000000d-01
epsil = .true.
fildrho = 'drho'
fildvscf = 'dvscf'
fildyn = './MoS2.dyn'
ldisp = .true.
!recover = .true.
nq1 = 8
nq2 = 8
nq3 = 1
outdir = './'
prefix = 'MoS2'
tr2_ph = 1.0000000000d-18
/
nscf.in
Code: Select all
&control
calculation='nscf'
pseudo_dir='../PHONON.'
outdir='./'
prefix='MoS2',
wf_collect = .false.
/
&system
ibrav=0
nat=3,
ntyp=2,
ecutwfc = 150,
ecutrho = 1500,
nbnd = 11
/
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
Mo 95.94 Mo_ONCV_PBE-1.0.upf
S 32.065 S_ONCV_PBE-1.1.upf
ATOMIC_POSITIONS angstrom
Mo -0.0000000000 1.8386990572 11.5773510440
S 1.5923600935 0.9193495287 10.0139409592
S 1.5923600935 0.9193495287 13.1407611289
CELL_PARAMETERS angstrom
3.1847201870 -0.0000000000 0.0000000000
-1.5923600935 2.7580485859 0.0000000000
0.0000000000 0.0000000000 23.1547020881
K_POINTS crystal
256
0.00000000 0.00000000 0.00000000 3.906250e-03
0.00000000 0.06250000 0.00000000 3.906250e-03
0.00000000 0.12500000 0.00000000 3.906250e-03
0.00000000 0.18750000 0.00000000 3.906250e-03
0.00000000 0.25000000 0.00000000 3.906250e-03
0.00000000 0.31250000 0.00000000 3.906250e-03
epw.in
Code: Select all
--
&inputepw
prefix = 'MoS2'
amass(1) = 95.94
amass(2) = 32.065
outdir = './'
dvscf_dir = '../PHONON/save'
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
wannierize = .true.
nbndsub = 11
nbndskip = 0
num_iter = 300
proj(1) = 'Mo:d'
proj(2) = 'S:p'
elecselfen = .false.
phonselfen = .false.
a2f = .false.
prtgkk = .true.
fsthick = 7.0
eptemp = 20
degaussw = 0.05
filqf = 'path.dat'
nkf1 = 1
nkf2 = 1
nkf3 = 1
nk1 = 16
nk2 = 16
nk3 = 1
nq1 = 8
nq2 = 8
nq3 = 1
/
10
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.000000000000000E+00 0.144337567296724E+00 0.000000000000000E+00
0.000000000000000E+00 0.288675134593449E+00 0.000000000000000E+00
0.000000000000000E+00 0.433012701890173E+00 0.000000000000000E+00
0.000000000000000E+00 -0.577350269186897E+00 0.000000000000000E+00
0.124999999999993E+00 0.216506350945087E+00 0.000000000000000E+00
0.124999999999993E+00 0.360843918241811E+00 0.000000000000000E+00
0.124999999999993E+00 0.505181485538535E+00 0.000000000000000E+00
0.249999999999985E+00 0.433012701890173E+00 0.000000000000000E+00
0.249999999999985E+00 0.577350269186897E+00 0.000000000000000E+00Respectfully,
Sara Fiore