Error in routine efermig (1): internal error, cannot bracket Ef
Posted: Fri Apr 28, 2023 8:43 am
Dear Developers,
I tried to use EPW 5.5 to calculate the superconducting properties and met a running error with the information,
Could you please tell me how to fix this problem? Thank you!
scf.in in epw file
nscf.in in epw file
epw.in in epw. file
However, this error I have also seen discussed in some queries. But I am unable to understand the solution.
Kindly tell me the solution.
Thank You
yq_zhao
I tried to use EPW 5.5 to calculate the superconducting properties and met a running error with the information,
Could you please tell me how to fix this problem? Thank you!
Code: Select all
Bloch2wane: 72 / 72
Bloch2wanp: 1 / 5
Bloch2wanp: 2 / 5
Bloch2wanp: 3 / 5
Bloch2wanp: 4 / 5
Bloch2wanp: 5 / 5
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
===================================================================
Memory usage: VmHWM = 191Mb
VmPeak = 656Mb
===================================================================
Using uniform q-mesh: 30 30 10
Size of q point mesh for interpolation: 9000
Using uniform MP k-mesh: 60 60 20
Size of k point mesh for interpolation: 13882
Max number of k points per pool: 496
Fermi energy coarse grid = 9.951128 eV
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Code: Select all
&CONTROL
calculation='scf',
outdir='results',
prefix='PbTaSe2',
pseudo_dir='../../',
verbosity='high',
forc_conv_thr=3.88938e-5,
/
&SYSTEM
ibrav=0,
nat=4,
ntyp=3,
ecutwfc=40,
ecutrho=400,
input_dft='pbe',
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.02,
/
&ELECTRONS
diagonalization='david',
conv_thr=1.D-6,
mixing_mode='plain',
mixing_beta=0.7D0,
electron_maxstep=200
/
&IONS
ion_dynamics='bfgs'
/
&CELL
/
ATOMIC_SPECIES
Ta 180.9479 Ta.SG15.PBE.UPF
Pb 207.2 Pb-d.SG15.PBE.UPF
Se 78.96 Se.SG15.PBE.UPF
CELL_PARAMETERS {angstrom}
3.468552689 0.00000000 0.00000000
-1.734276354 3.00385474 0.00000000
0.00000000 0.00000000 9.495165302
ATOMIC_POSITIONS {angstrom}
Ta 0 0 4.7475826511
Pb 1.7342763894 1.0012849433 -0
Se 1.7342763894 1.0012849433 3.0899433227
Se 1.7342763894 1.0012849433 6.4052222501
K_POINTS {automatic}
18 18 8 0 0 0
Code: Select all
&CONTROL
calculation='nscf',
outdir='results',
prefix='PbTaSe2',
pseudo_dir='../../',
verbosity='high',
forc_conv_thr=3.88938e-5,
/
&SYSTEM
ibrav=0,
nat=4,
ntyp=3,
nbnd=34,
ecutwfc=40,
ecutrho=400,
input_dft='pbe',
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.02,
/
&ELECTRONS
diagonalization='david',
conv_thr=1.D-6,
mixing_mode='plain',
mixing_beta=0.7D0,
electron_maxstep=200
/
&IONS
ion_dynamics='bfgs'
/
&CELL
/
ATOMIC_SPECIES
Ta 180.9479 Ta.SG15.PBE.UPF
Pb 207.2 Pb-d.SG15.PBE.UPF
Se 78.96 Se.SG15.PBE.UPF
CELL_PARAMETERS {angstrom}
3.468552689 0.00000000 0.00000000
-1.734276354 3.00385474 0.00000000
0.00000000 0.00000000 9.495165302
ATOMIC_POSITIONS {angstrom}
Ta 0 0 4.7475826511
Pb 1.7342763894 1.0012849433 -0
Se 1.7342763894 1.0012849433 3.0899433227
Se 1.7342763894 1.0012849433 6.4052222501
K_POINTS {crystal}
72
0.00000000 0.00000000 0.00000000 1.388889e-02
0.00000000 0.00000000 0.50000000 1.388889e-02
0.00000000 0.16666667 0.00000000 1.388889e-02
0.00000000 0.16666667 0.50000000 1.388889e-02
0.00000000 0.33333333 0.00000000 1.388889e-02
0.00000000 0.33333333 0.50000000 1.388889e-02
0.00000000 0.50000000 0.00000000 1.388889e-02
0.00000000 0.50000000 0.50000000 1.388889e-02
0.00000000 0.66666667 0.00000000 1.388889e-02
0.00000000 0.66666667 0.50000000 1.388889e-02
0.00000000 0.83333333 0.00000000 1.388889e-02
0.00000000 0.83333333 0.50000000 1.388889e-02
0.16666667 0.00000000 0.00000000 1.388889e-02
0.16666667 0.00000000 0.50000000 1.388889e-02
0.16666667 0.16666667 0.00000000 1.388889e-02
0.16666667 0.16666667 0.50000000 1.388889e-02
0.16666667 0.33333333 0.00000000 1.388889e-02
0.16666667 0.33333333 0.50000000 1.388889e-02
0.16666667 0.50000000 0.00000000 1.388889e-02
0.16666667 0.50000000 0.50000000 1.388889e-02
0.16666667 0.66666667 0.00000000 1.388889e-02
0.16666667 0.66666667 0.50000000 1.388889e-02
0.16666667 0.83333333 0.00000000 1.388889e-02
0.16666667 0.83333333 0.50000000 1.388889e-02
0.33333333 0.00000000 0.00000000 1.388889e-02
0.33333333 0.00000000 0.50000000 1.388889e-02
0.33333333 0.16666667 0.00000000 1.388889e-02
0.33333333 0.16666667 0.50000000 1.388889e-02
0.33333333 0.33333333 0.00000000 1.388889e-02
0.33333333 0.33333333 0.50000000 1.388889e-02
0.33333333 0.50000000 0.00000000 1.388889e-02
0.33333333 0.50000000 0.50000000 1.388889e-02
0.33333333 0.66666667 0.00000000 1.388889e-02
0.33333333 0.66666667 0.50000000 1.388889e-02
0.33333333 0.83333333 0.00000000 1.388889e-02
0.33333333 0.83333333 0.50000000 1.388889e-02
0.50000000 0.00000000 0.00000000 1.388889e-02
0.50000000 0.00000000 0.50000000 1.388889e-02
0.50000000 0.16666667 0.00000000 1.388889e-02
0.50000000 0.16666667 0.50000000 1.388889e-02
0.50000000 0.33333333 0.00000000 1.388889e-02
0.50000000 0.33333333 0.50000000 1.388889e-02
0.50000000 0.50000000 0.00000000 1.388889e-02
0.50000000 0.50000000 0.50000000 1.388889e-02
0.50000000 0.66666667 0.00000000 1.388889e-02
0.50000000 0.66666667 0.50000000 1.388889e-02
0.50000000 0.83333333 0.00000000 1.388889e-02
0.50000000 0.83333333 0.50000000 1.388889e-02
0.66666667 0.00000000 0.00000000 1.388889e-02
0.66666667 0.00000000 0.50000000 1.388889e-02
0.66666667 0.16666667 0.00000000 1.388889e-02
0.66666667 0.16666667 0.50000000 1.388889e-02
0.66666667 0.33333333 0.00000000 1.388889e-02
0.66666667 0.33333333 0.50000000 1.388889e-02
0.66666667 0.50000000 0.00000000 1.388889e-02
0.66666667 0.50000000 0.50000000 1.388889e-02
0.66666667 0.66666667 0.00000000 1.388889e-02
0.66666667 0.66666667 0.50000000 1.388889e-02
0.66666667 0.83333333 0.00000000 1.388889e-02
0.66666667 0.83333333 0.50000000 1.388889e-02
0.83333333 0.00000000 0.00000000 1.388889e-02
0.83333333 0.00000000 0.50000000 1.388889e-02
0.83333333 0.16666667 0.00000000 1.388889e-02
0.83333333 0.16666667 0.50000000 1.388889e-02
0.83333333 0.33333333 0.00000000 1.388889e-02
0.83333333 0.33333333 0.50000000 1.388889e-02
0.83333333 0.50000000 0.00000000 1.388889e-02
0.83333333 0.50000000 0.50000000 1.388889e-02
0.83333333 0.66666667 0.00000000 1.388889e-02
0.83333333 0.66666667 0.50000000 1.388889e-02
0.83333333 0.83333333 0.00000000 1.388889e-02
0.83333333 0.83333333 0.50000000 1.388889e-02
Code: Select all
--
&inputepw
prefix = 'PbTaSe2',
amass(1) = 180.9479
amass(2) = 207.2
amass(3) = 78.96
outdir = 'results'
ep_coupling = .true.
elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
etf_mem = 1
nbndsub = 14,
wannierize = .true.
num_iter = 500
dis_froz_max= 12.8
dis_froz_min= 7.8
proj(1) = 'Se:p'
proj(2) = 'Pb:p'
proj(3) = 'Ta:d'
iverbosity = 2
eps_acustic = 2.0 ! Lowest boundary for the phonon frequency
ephwrite = .true. ! Writes .ephmat files used when Eliasberg = .true.
fsthick = 0.4 ! eV
degaussw = 0.10 ! eV
nsmear = 1
delta_smear = 0.04 ! eV
degaussq = 0.5 ! meV
nqstep = 500
eliashberg = .true.
laniso = .true.
limag = .true.
lpade = .true.
conv_thr_iaxis = 1.0d-4
wscut = 1.0 ! eV Upper limit over frequency integration/summation in the Elisashberg eq
nstemp = 1 ! Nr. of temps
temps = 0.3 ! K provide list of temperetures OR (nstemp and temps = tempsmin tempsmax for even space mode)
nsiter = 500
muc = 0.16
dvscf_dir = '../phonon/save'
nk1 = 6
nk2 = 6
nk3 = 2
nq1 = 6
nq2 = 6
nq3 = 2
mp_mesh_k = .true.
nkf1 = 60
nkf2 = 60
nkf3 = 20
nqf1 = 30
nqf2 = 30
nqf3 = 10
/
Kindly tell me the solution.
Thank You
yq_zhao