[Pw_forum] internal error, cannot bracket Ef
Manu Hegde
mhegde at uwaterloo.ca
Tue Dec 17 20:49:14 CET 2013
Please help me solving this issue. Here is both of my input and output
files. Please have a look!.
My input file,
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/home/owner/' ,
wfcdir = '/home/owner/' ,
pseudo_dir = '/host/qexpress/espresso-5.0.2/pseudo/' ,
prefix = 'ga203newscf' ,
/
&SYSTEM
ibrav = -12,
A = 12.23 ,
B = 3.040 ,
C = 5.807 ,
cosAB = 0 ,
cosAC = -0.99 ,
cosBC = 0 ,
nat = 30,
ntyp = 2,
ecutwfc = 70 ,
ecutrho = 800 ,
nosym = .false. ,
nosym_evc = .true. ,
noinv = .true. ,
no_t_rev = .true. ,
force_symmorphic = .true. ,
use_all_frac = .true. ,
nbnd = 75,
tot_charge = 0.000000,
occupations = 'smearing' ,
one_atom_occupations = .false. ,
degauss = 0.01 ,
smearing = 'gaussian' ,
exxdiv_treatment = 'gygi-baldereschi' ,
/
&ELECTRONS
electron_maxstep = 200,
conv_thr = 5.D-8 ,
startingpot = 'atomic' ,
startingwfc = 'atomic' ,
mixing_mode = 'local-TF' ,
mixing_beta = 0.8 ,
mixing_ndim = 10,
diagonalization = 'cg' ,
diago_cg_maxiter = 10,
/
ATOMIC_SPECIES
Ga 31.00000 Ga.pbe-mt_fhi.UPF
O 8.00000 O.pbe-kjpaw.UPF
ATOMIC_POSITIONS angstrom
Ga 0.033521000 0.000000000 4.443286000 1 0 1
Ga 0.033521000 3.031000000 4.443286000 1 1 1
Ga 10.819250000 0.000000000 1.145753000 1 1 1
Ga 10.819250000 3.031000000 1.145753000 1 1 1
Ga 6.137522000 1.515500000 4.443286000 1 1 1
Ga 4.715250000 1.515500000 1.145753000 1 1 1
Ga 3.234596000 0.000000000 3.828492000 1 1 1
Ga 3.234596000 3.031000000 3.828492000 1 1 1
Ga 7.618176000 0.000000000 1.760547000 1 0 1
Ga 7.618176000 3.031000000 1.760547000 1 1 1
Ga 9.338596000 1.515500000 3.828492000 1 0 1
Ga 1.514175000 1.515500000 1.760547000 1 1 1
O 1.878808000 0.000000000 0.609205000 1 0 1
O 1.878808000 3.031000000 0.609205000 1 1 1
O 8.973964000 0.000000000 4.979834000 1 0 1
O 8.973964000 3.031000000 4.979834000 1 1 1
O 7.982808000 1.515500000 0.609205000 1 1 1
O 2.869963000 1.515500000 4.979834000 1 1 1
O 5.712295000 0.000000000 1.414027000 1 0 1
O 5.712295000 3.031000000 1.414027000 1 1 1
O 5.140476000 0.000000000 4.175012000 1 0 1
O 5.140476000 3.031000000 4.175012000 1 1 1
O 11.816296000 1.515500000 1.414027000 1 1 1
O -0.963524000 1.515500000 4.175012000 1 1 1
O 9.501071000 0.000000000 2.453588000 1 1 1
O 9.501071000 3.031000000 2.453588000 1 1 1
O 1.351701000 0.000000000 3.135451000 1 0 1
O 1.351701000 3.031000000 3.135451000 1 1 1
O 3.397071000 1.515500000 2.453588000 1 0 1
O 7.455700000 1.515500000 3.135451000 1 1 1
K_POINTS gamma
My output file is giving error
Program PWSCF v.5.0.2 (svn rev. 9392) starts on 17Dec2013 at 14:41:50
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);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote.php
Serial version
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from standard input
file Ga.pbe-mt_fhi.UPF: wavefunction(s) 4d 4f renormalized
gamma-point specific algorithms are used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 8427 2961 735 78445 16247 2039
Tot 4214 1481 368
bravais-lattice index = -12
lattice parameter (alat) = 23.1114 a.u.
unit-cell volume = 205.5299 (a.u.)^3
number of atoms/cell = 30
number of atomic types = 2
number of electrons = 144.00
number of Kohn-Sham states= 75
kinetic-energy cutoff = 70.0000 Ry
charge density cutoff = 800.0000 Ry
convergence threshold = 5.0E-08
mixing beta = 0.8000
number of iterations used = 10 local-TF mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0)
EXX-fraction = 0.00
celldm(1)= 23.111351 celldm(2)= 0.248569 celldm(3)= 0.474816
celldm(4)= 0.000000 celldm(5)= -0.990000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 0.248569 0.000000 )
a(3) = ( -0.470068 0.000000 0.066981 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 7.017924 )
b(2) = ( 0.000000 4.023026 -0.000000 )
b(3) = ( 0.000000 0.000000 14.929597 )
PseudoPot. # 1 for Ga read from file:
/host/qexpress/espresso-5.0.2/pseudo/Ga.pbe-mt_fhi.UPF
MD5 check sum: d2addd91d8bcf9a88adfbbdfd2637de8
Pseudo is Norm-conserving, Zval = 3.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 529 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 3
PseudoPot. # 2 for O read from file:
/host/qexpress/espresso-5.0.2/pseudo/O.pbe-kjpaw.UPF
MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ga 3.00 31.00000 Ga( 1.00)
O 6.00 8.00000 O( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Ga tau( 1) = ( 0.0027409 0.0000000 0.3633104
)
2 Ga tau( 2) = ( 0.0027409 0.2478332 0.3633104
)
3 Ga tau( 3) = ( 0.8846484 0.0000000 0.0936838
)
4 Ga tau( 4) = ( 0.8846484 0.2478332 0.0936838
)
5 Ga tau( 5) = ( 0.5018415 0.1239166 0.3633104
)
6 Ga tau( 6) = ( 0.3855478 0.1239166 0.0936838
)
7 Ga tau( 7) = ( 0.2644805 0.0000000 0.3130410
)
8 Ga tau( 8) = ( 0.2644805 0.2478332 0.3130410
)
9 Ga tau( 9) = ( 0.6229089 0.0000000 0.1439531
)
10 Ga tau( 10) = ( 0.6229089 0.2478332 0.1439531
)
11 Ga tau( 11) = ( 0.7635810 0.1239166 0.3130410
)
12 Ga tau( 12) = ( 0.1238083 0.1239166 0.1439531
)
13 O tau( 13) = ( 0.1536229 0.0000000 0.0498123
)
14 O tau( 14) = ( 0.1536229 0.2478332 0.0498123
)
15 O tau( 15) = ( 0.7337665 0.0000000 0.4071818
)
16 O tau( 16) = ( 0.7337665 0.2478332 0.4071818
)
17 O tau( 17) = ( 0.6527235 0.1239166 0.0498123
)
18 O tau( 18) = ( 0.2346658 0.1239166 0.4071818
)
19 O tau( 19) = ( 0.4670724 0.0000000 0.1156195
)
20 O tau( 20) = ( 0.4670724 0.2478332 0.1156195
)
21 O tau( 21) = ( 0.4203169 0.0000000 0.3413747
)
22 O tau( 22) = ( 0.4203169 0.2478332 0.3413747
)
23 O tau( 23) = ( 0.9661730 0.1239166 0.1156195
)
24 O tau( 24) = ( -0.0787836 0.1239166 0.3413747
)
25 O tau( 25) = ( 0.7768660 0.0000000 0.2006204
)
26 O tau( 26) = ( 0.7768660 0.2478332 0.2006204
)
27 O tau( 27) = ( 0.1105234 0.0000000 0.2563738
)
28 O tau( 28) = ( 0.1105234 0.2478332 0.2563738
)
29 O tau( 29) = ( 0.2777654 0.1239166 0.2006204
)
30 O tau( 30) = ( 0.6096239 0.1239166 0.2563738
)
number of k points= 1 gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 39223 G-vectors FFT dimensions: ( 216, 54, 100)
Smooth grid: 8124 G-vectors FFT dimensions: ( 125, 32, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.17 Mb ( 1020, 75)
NL pseudopotentials 5.04 Mb ( 1020, 324)
Each V/rho on FFT grid 17.80 Mb (1166400)
Each G-vector array 0.30 Mb ( 39223)
G-vector shells 0.15 Mb ( 20196)
Largest temporary arrays est. size (Mb) dimensions
Each subspace H/S matrix 0.04 Mb ( 75, 75)
Each <psi_i|beta_j> matrix 0.19 Mb ( 324, 75)
Arrays for rho mixing 177.98 Mb (1166400, 10)
writing wfc files to a dedicated directory
Initial potential from superposition of free atoms
starting charge 143.97359, renormalised to 144.00000
Starting wfc are 264 atomic wfcs
total cpu time spent up to now is 21.7 secs
per-process dynamical memory: 132.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta=0.80
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 1.00E-02, avg # of iterations = 20.8
total cpu time spent up to now is 65.9 secs
total energy = 31516.38208631 Ry
Harris-Foulkes estimate = 31476.13294564 Ry
estimated scf accuracy < 114.99297619 Ry
iteration # 2 ecut= 70.00 Ry beta=0.80
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 1.00E-02, avg # of iterations = 3.5
negative rho (up, down): 0.100E+00 0.000E+00
total cpu time spent up to now is 78.7 secs
total energy = 31524.18543841 Ry
Harris-Foulkes estimate = 31510.98770742 Ry
estimated scf accuracy < 26.19835839 Ry
iteration # 3 ecut= 70.00 Ry beta=0.80
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 1.00E-02, avg # of iterations = 4.7
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Regards,
Manu
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