[QE-users] epsilon calculation
Mohamed Saadi
mohamed.saadi at fst.utm.tn
Mon Apr 18 10:52:43 CEST 2022
I tried to calculate epsilon but I got a crash message. Can you help me to
fix the problem. thank you all.
this the scf.in
&CONTROL
calculation = "scf"
etot_conv_thr = 2.00000e-01
forc_conv_thr = 1.00000e-01
max_seconds = 8.64000e+04
outdir = './out/'
prefix = 'aiida'
pseudo_dir = './pseudo/'
restart_mode = "from_scratch"
tprnfor = .TRUE.
tstress = .TRUE.
verbosity = "high"
/
&SYSTEM
a = 5.41413e+00
b = 7.66103e+00
c = 5.43413e+00
constrained_magnetization = "none"
degauss = 1.00000e-02
ecutrho = 3.69050e+02
ecutwfc = 4.10056e+01
ibrav = 8
lda_plus_u = .FALSE.
nat = 20
nbnd = 160
nosym = .TRUE.
nspin = 2
ntyp = 3
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 1.00000e-01
starting_magnetization(2) = 1.00000e-01
starting_magnetization(3) = 5.38462e-01
/
&ELECTRONS
conv_thr = 4.00000e-09
electron_maxstep = 80
mixing_beta = 4.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
2 2 2 0 0 0
ATOMIC_SPECIES
Cu 63.54600 Cu.pbe-n-van_ak.UPF
O 15.99940 O.pbe-rrkjus.UPF
Pr 140.90765 Pr.pbe-spdn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Cu 2.707064 0.000000 0.000000
Cu 2.707064 3.830516 0.000000
Cu 0.000000 0.000000 2.717067
Cu 0.000000 3.830516 2.717067
O 2.691012 5.745774 0.354333
O 1.193602 0.271020 1.213727
O 1.193602 3.559496 1.213727
O 3.900665 0.271020 1.503340
O 3.900665 3.559496 1.503340
O 5.398075 5.745774 2.362733
O 0.016052 1.915258 3.071400
O 1.513462 4.101536 3.930793
O 1.513462 7.390012 3.930793
O 4.220525 4.101536 4.220406
O 4.220525 7.390012 4.220406
O 2.723115 1.915258 5.079800
Pr 5.228475 1.915258 0.034440
Pr 2.521412 1.915258 2.682627
Pr 2.892715 5.745774 2.751506
Pr 0.185652 5.745774 5.399693
the nscf.in
&CONTROL
calculation = "nscf"
etot_conv_thr = 2.00000e-01
forc_conv_thr = 1.00000e-01
max_seconds = 8.64000e+04
outdir = './out/'
prefix = 'aiida'
pseudo_dir = './pseudo/'
tprnfor = .TRUE.
tstress = .TRUE.
verbosity = "high"
/
&SYSTEM
a = 5.41413e+00
b = 7.66103e+00
c = 5.43413e+00
constrained_magnetization = "none"
degauss = 1.00000e-02
ecutrho = 3.69050e+02
ecutwfc = 4.10056e+01
ibrav = 8
lda_plus_u = .FALSE.
nat = 20
nbnd = 160
nosym = .TRUE.
nspin = 2
ntyp = 3
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 1.00000e-01
starting_magnetization(2) = 1.00000e-01
starting_magnetization(3) = 5.38462e-01
/
&ELECTRONS
conv_thr = 4.00000e-09
electron_maxstep = 80
mixing_beta = 4.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
&DOS
degauss = 1.00000e-02
deltae = 1.00000e-02
emax = 5.00000e+01
emin = -5.00000e+01
ngauss = 0
/
&PROJWFC
degauss = 1.00000e-02
deltae = 1.00000e-02
emax = 5.00000e+01
emin = -5.00000e+01
ngauss = 0
/
K_POINTS {crystal}
240
0.000000 0.000000 0.000000 1.000000
0.022727 0.000000 0.000000 1.000000
0.045455 0.000000 0.000000 1.000000
0.068182 0.000000 0.000000 1.000000
0.090909 0.000000 0.000000 1.000000
0.113636 0.000000 0.000000 1.000000
0.136364 0.000000 0.000000 1.000000
0.159091 0.000000 0.000000 1.000000
0.181818 0.000000 0.000000 1.000000
0.204545 0.000000 0.000000 1.000000
0.227273 0.000000 0.000000 1.000000
0.250000 0.000000 0.000000 1.000000
0.272727 0.000000 0.000000 1.000000
0.295455 0.000000 0.000000 1.000000
0.318182 0.000000 0.000000 1.000000
0.340909 0.000000 0.000000 1.000000
0.363636 0.000000 0.000000 1.000000
0.386364 0.000000 0.000000 1.000000
0.409091 0.000000 0.000000 1.000000
0.431818 0.000000 0.000000 1.000000
0.454545 0.000000 0.000000 1.000000
0.477273 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.500000 0.033333 0.000000 1.000000
0.500000 0.066667 0.000000 1.000000
0.500000 0.100000 0.000000 1.000000
0.500000 0.133333 0.000000 1.000000
0.500000 0.166667 0.000000 1.000000
0.500000 0.200000 0.000000 1.000000
0.500000 0.233333 0.000000 1.000000
0.500000 0.266667 0.000000 1.000000
0.500000 0.300000 0.000000 1.000000
0.500000 0.333333 0.000000 1.000000
0.500000 0.366667 0.000000 1.000000
0.500000 0.400000 0.000000 1.000000
0.500000 0.433333 0.000000 1.000000
0.500000 0.466667 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
0.477273 0.500000 0.000000 1.000000
0.454545 0.500000 0.000000 1.000000
0.431818 0.500000 0.000000 1.000000
0.409091 0.500000 0.000000 1.000000
0.386364 0.500000 0.000000 1.000000
0.363636 0.500000 0.000000 1.000000
0.340909 0.500000 0.000000 1.000000
0.318182 0.500000 0.000000 1.000000
0.295455 0.500000 0.000000 1.000000
0.272727 0.500000 0.000000 1.000000
0.250000 0.500000 0.000000 1.000000
0.227273 0.500000 0.000000 1.000000
0.204545 0.500000 0.000000 1.000000
0.181818 0.500000 0.000000 1.000000
0.159091 0.500000 0.000000 1.000000
0.136364 0.500000 0.000000 1.000000
0.113636 0.500000 0.000000 1.000000
0.090909 0.500000 0.000000 1.000000
0.068182 0.500000 0.000000 1.000000
0.045455 0.500000 0.000000 1.000000
0.022727 0.500000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.466667 0.000000 1.000000
0.000000 0.433333 0.000000 1.000000
0.000000 0.400000 0.000000 1.000000
0.000000 0.366667 0.000000 1.000000
0.000000 0.333333 0.000000 1.000000
0.000000 0.300000 0.000000 1.000000
0.000000 0.266667 0.000000 1.000000
0.000000 0.233333 0.000000 1.000000
0.000000 0.200000 0.000000 1.000000
0.000000 0.166667 0.000000 1.000000
0.000000 0.133333 0.000000 1.000000
0.000000 0.100000 0.000000 1.000000
0.000000 0.066667 0.000000 1.000000
0.000000 0.033333 0.000000 1.000000
0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 0.022727 1.000000
0.000000 0.000000 0.045455 1.000000
0.000000 0.000000 0.068182 1.000000
0.000000 0.000000 0.090909 1.000000
0.000000 0.000000 0.113636 1.000000
0.000000 0.000000 0.136364 1.000000
0.000000 0.000000 0.159091 1.000000
0.000000 0.000000 0.181818 1.000000
0.000000 0.000000 0.204545 1.000000
0.000000 0.000000 0.227273 1.000000
0.000000 0.000000 0.250000 1.000000
0.000000 0.000000 0.272727 1.000000
0.000000 0.000000 0.295455 1.000000
0.000000 0.000000 0.318182 1.000000
0.000000 0.000000 0.340909 1.000000
0.000000 0.000000 0.363636 1.000000
0.000000 0.000000 0.386364 1.000000
0.000000 0.000000 0.409091 1.000000
0.000000 0.000000 0.431818 1.000000
0.000000 0.000000 0.454545 1.000000
0.000000 0.000000 0.477273 1.000000
0.000000 0.000000 0.500000 1.000000
0.022727 0.000000 0.500000 1.000000
0.045455 0.000000 0.500000 1.000000
0.068182 0.000000 0.500000 1.000000
0.090909 0.000000 0.500000 1.000000
0.113636 0.000000 0.500000 1.000000
0.136364 0.000000 0.500000 1.000000
0.159091 0.000000 0.500000 1.000000
0.181818 0.000000 0.500000 1.000000
0.204545 0.000000 0.500000 1.000000
0.227273 0.000000 0.500000 1.000000
0.250000 0.000000 0.500000 1.000000
0.272727 0.000000 0.500000 1.000000
0.295455 0.000000 0.500000 1.000000
0.318182 0.000000 0.500000 1.000000
0.340909 0.000000 0.500000 1.000000
0.363636 0.000000 0.500000 1.000000
0.386364 0.000000 0.500000 1.000000
0.409091 0.000000 0.500000 1.000000
0.431818 0.000000 0.500000 1.000000
0.454545 0.000000 0.500000 1.000000
0.477273 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.033333 0.500000 1.000000
0.500000 0.066667 0.500000 1.000000
0.500000 0.100000 0.500000 1.000000
0.500000 0.133333 0.500000 1.000000
0.500000 0.166667 0.500000 1.000000
0.500000 0.200000 0.500000 1.000000
0.500000 0.233333 0.500000 1.000000
0.500000 0.266667 0.500000 1.000000
0.500000 0.300000 0.500000 1.000000
0.500000 0.333333 0.500000 1.000000
0.500000 0.366667 0.500000 1.000000
0.500000 0.400000 0.500000 1.000000
0.500000 0.433333 0.500000 1.000000
0.500000 0.466667 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
0.477273 0.500000 0.500000 1.000000
0.454545 0.500000 0.500000 1.000000
0.431818 0.500000 0.500000 1.000000
0.409091 0.500000 0.500000 1.000000
0.386364 0.500000 0.500000 1.000000
0.363636 0.500000 0.500000 1.000000
0.340909 0.500000 0.500000 1.000000
0.318182 0.500000 0.500000 1.000000
0.295455 0.500000 0.500000 1.000000
0.272727 0.500000 0.500000 1.000000
0.250000 0.500000 0.500000 1.000000
0.227273 0.500000 0.500000 1.000000
0.204545 0.500000 0.500000 1.000000
0.181818 0.500000 0.500000 1.000000
0.159091 0.500000 0.500000 1.000000
0.136364 0.500000 0.500000 1.000000
0.113636 0.500000 0.500000 1.000000
0.090909 0.500000 0.500000 1.000000
0.068182 0.500000 0.500000 1.000000
0.045455 0.500000 0.500000 1.000000
0.022727 0.500000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.000000 0.466667 0.500000 1.000000
0.000000 0.433333 0.500000 1.000000
0.000000 0.400000 0.500000 1.000000
0.000000 0.366667 0.500000 1.000000
0.000000 0.333333 0.500000 1.000000
0.000000 0.300000 0.500000 1.000000
0.000000 0.266667 0.500000 1.000000
0.000000 0.233333 0.500000 1.000000
0.000000 0.200000 0.500000 1.000000
0.000000 0.166667 0.500000 1.000000
0.000000 0.133333 0.500000 1.000000
0.000000 0.100000 0.500000 1.000000
0.000000 0.066667 0.500000 1.000000
0.000000 0.033333 0.500000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.000000 1.000000
0.500000 0.000000 0.022727 1.000000
0.500000 0.000000 0.045455 1.000000
0.500000 0.000000 0.068182 1.000000
0.500000 0.000000 0.090909 1.000000
0.500000 0.000000 0.113636 1.000000
0.500000 0.000000 0.136364 1.000000
0.500000 0.000000 0.159091 1.000000
0.500000 0.000000 0.181818 1.000000
0.500000 0.000000 0.204545 1.000000
0.500000 0.000000 0.227273 1.000000
0.500000 0.000000 0.250000 1.000000
0.500000 0.000000 0.272727 1.000000
0.500000 0.000000 0.295455 1.000000
0.500000 0.000000 0.318182 1.000000
0.500000 0.000000 0.340909 1.000000
0.500000 0.000000 0.363636 1.000000
0.500000 0.000000 0.386364 1.000000
0.500000 0.000000 0.409091 1.000000
0.500000 0.000000 0.431818 1.000000
0.500000 0.000000 0.454545 1.000000
0.500000 0.000000 0.477273 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.500000 0.022727 1.000000
0.000000 0.500000 0.045455 1.000000
0.000000 0.500000 0.068182 1.000000
0.000000 0.500000 0.090909 1.000000
0.000000 0.500000 0.113636 1.000000
0.000000 0.500000 0.136364 1.000000
0.000000 0.500000 0.159091 1.000000
0.000000 0.500000 0.181818 1.000000
0.000000 0.500000 0.204545 1.000000
0.000000 0.500000 0.227273 1.000000
0.000000 0.500000 0.250000 1.000000
0.000000 0.500000 0.272727 1.000000
0.000000 0.500000 0.295455 1.000000
0.000000 0.500000 0.318182 1.000000
0.000000 0.500000 0.340909 1.000000
0.000000 0.500000 0.363636 1.000000
0.000000 0.500000 0.386364 1.000000
0.000000 0.500000 0.409091 1.000000
0.000000 0.500000 0.431818 1.000000
0.000000 0.500000 0.454545 1.000000
0.000000 0.500000 0.477273 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.500000 0.022727 1.000000
0.500000 0.500000 0.045455 1.000000
0.500000 0.500000 0.068182 1.000000
0.500000 0.500000 0.090909 1.000000
0.500000 0.500000 0.113636 1.000000
0.500000 0.500000 0.136364 1.000000
0.500000 0.500000 0.159091 1.000000
0.500000 0.500000 0.181818 1.000000
0.500000 0.500000 0.204545 1.000000
0.500000 0.500000 0.227273 1.000000
0.500000 0.500000 0.250000 1.000000
0.500000 0.500000 0.272727 1.000000
0.500000 0.500000 0.295455 1.000000
0.500000 0.500000 0.318182 1.000000
0.500000 0.500000 0.340909 1.000000
0.500000 0.500000 0.363636 1.000000
0.500000 0.500000 0.386364 1.000000
0.500000 0.500000 0.409091 1.000000
0.500000 0.500000 0.431818 1.000000
0.500000 0.500000 0.454545 1.000000
0.500000 0.500000 0.477273 1.000000
0.500000 0.500000 0.500000 1.000000
ATOMIC_SPECIES
Cu 63.54600 Cu.pbe-n-van_ak.UPF
O 15.99940 O.pbe-rrkjus.UPF
Pr 140.90765 Pr.pbe-spdn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Cu 2.707064 0.000000 0.000000
Cu 2.707064 3.830516 0.000000
Cu 0.000000 0.000000 2.717067
Cu 0.000000 3.830516 2.717067
O 2.691012 5.745774 0.354333
O 1.193602 0.271020 1.213727
O 1.193602 3.559496 1.213727
O 3.900665 0.271020 1.503340
O 3.900665 3.559496 1.503340
O 5.398075 5.745774 2.362733
O 0.016052 1.915258 3.071400
O 1.513462 4.101536 3.930793
O 1.513462 7.390012 3.930793
O 4.220525 4.101536 4.220406
O 4.220525 7.390012 4.220406
O 2.723115 1.915258 5.079800
Pr 5.228475 1.915258 0.034440
Pr 2.521412 1.915258 2.682627
Pr 2.892715 5.745774 2.751506
Pr 0.185652 5.745774 5.399693
the eps.in
&inputpp
calculation = 'jdos'
outdir = './out/'
prefix = 'aiida'
/
&energy_grid
smeartype ='gauss'
intersmear = 0.136d0
intrasmear = 0.01d0
wmax = 30.0d0
wmin = 0.0d0
nw = 600
shift= 0.0d0
/
eps.out
Program epsilon v.6.4.1 starts on 18Apr2022 at 0: 4:40
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 4 processor cores
Number of MPI processes: 1
Threads/MPI process: 4
MPI processes distributed on 1 nodes
Reading input file...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine epsilon (1):
reading namelist ENERGY_GRID
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
job aborted:
[ranks] message
[0] application aborted
aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 0
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