[Pw_forum] Getting Error in nscf calculations
Manu Hegde
mhegde at uwaterloo.ca
Wed Nov 26 19:44:37 CET 2014
Hello All,
My SCF calculation was fine and it converged in 23 iterations. But mu nscf
calculations (band structure), is showing the following error. Please have
a look.
Here is my input file,
&CONTROL
calculation = 'nscf' ,
restart_mode = 'from_scratch' ,
outdir = '/home/manu/espresso-5.1/bin/Ga2O3_bands/' ,
pseudo_dir = '/home/manu/espresso-5.1/pseudo/' ,
prefix = 'gallium' ,
disk_io = 'default' ,
verbosity = 'default' ,
/
&SYSTEM
ibrav = 13,
A = 12.208 ,
B = 3.031 ,
C = 5.751 ,
cosAB = 0 ,
cosAC = -0.23 ,
cosBC = 0 ,
nat = 20,
ntyp = 2,
ecutwfc = 70 ,
ecutrho = 800 ,
nbnd = 90,
occupations = 'smearing' ,
degauss = 0.001 ,
smearing = 'gaussian' ,
/
&ELECTRONS
electron_maxstep = 200,
conv_thr = 5.D-12 ,
startingpot = 'file' ,
startingwfc = 'atomic' ,
mixing_mode = 'TF' ,
mixing_beta = 0.5 ,
mixing_ndim = 10,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
Ga 69.72300 Ga.pbe-n-van.UPF
O 15.99400 O.pbe-van_ak.UPF
ATOMIC_POSITIONS crystal
Ga 0.090500000 0.000000000 0.794600000 1 1 1
Ga 0.909500000 0.000000000 0.205400000 1 1 1
Ga 0.590500000 0.500000000 0.794600000 1 1 1
Ga 0.409500000 0.500000000 0.205400000 1 1 1
Ga 0.158600000 0.500000000 0.314000000 1 1 1
Ga 0.841400000 0.500000000 0.686000000 1 1 1
Ga 0.658600000 0.000000000 0.314000000 1 1 1
Ga 0.341400000 0.000000000 0.686000000 1 1 1
O 0.164500000 0.000000000 0.109800000 1 1 1
O 0.835500000 0.000000000 0.890200000 1 1 1
O 0.664500000 0.500000000 0.109800000 1 1 1
O 0.335500000 0.500000000 0.890200000 1 1 1
O 0.173300000 0.000000000 0.563200000 1 1 1
O 0.826700000 0.000000000 0.436800000 1 1 1
O 0.673300000 0.500000000 0.563200000 1 1 1
O 0.326700000 0.500000000 0.436800000 1 1 1
O 0.996000000 0.500000000 0.256600000 1 1 1
O 0.004000000 0.500000000 0.743400000 1 1 1
O 0.496000000 0.000000000 0.256600000 1 1 1
O 0.504000000 0.000000000 0.747340000 1 1 1
K_POINTS crystal
6
0.000000000 0.500000000 0.000000000 2.000000000
0.500000000 0.500000000 0.000000000 2.000000000
0.000000000 0.000000000 0.000000000 1.000000000
0.000000000 0.000000000 0.500000000 1.000000000
0.500000000 0.500000000 0.500000000 2.000000000
0.000000000 0.500000000 0.500000000 2.000000000
Here is my output file,
Program PWSCF v.5.1 starts on 26Nov2014 at 13:36:59
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
Parallel version (MPI), running on 1 processors
Waiting for input...
Reading input from standard input
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
Atomic positions and unit cell read from directory:
/home/manu/espresso-5.1/bin/Ga2O3_bands/gallium.save/
Subspace diagonalization in iterative solution of the eigenvalue
problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 4645 1629 477 274229 56803 8851
bravais-lattice index = 13
lattice parameter (alat) = 23.0698 a.u.
unit-cell volume = 718.0264 (a.u.)^3
number of atoms/cell = 20
number of atomic types = 2
number of electrons = 176.00
number of Kohn-Sham states= 90
kinetic-energy cutoff = 70.0000 Ry
charge density cutoff = 800.0000 Ry
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
celldm(1)= 23.069777 celldm(2)= 0.248280 celldm(3)= 0.471085
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.500000 0.000000 -0.235542 )
a(2) = ( 0.000000 0.248280 0.000000 )
a(3) = ( 0.500000 0.000000 0.235542 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 -2.122761 )
b(2) = ( -0.000000 4.027714 0.000000 )
b(3) = ( 1.000000 -0.000000 2.122761 )
PseudoPot. # 1 for Ga read from file:
/home/manu/espresso-5.1/pseudo/Ga.pbe-n-van.UPF
MD5 check sum: c9a755f92899fce861e122f249cbad98
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 871 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PseudoPot. # 2 for O read from file:
/home/manu/espresso-5.1/pseudo/O.pbe-van_ak.UPF
MD5 check sum: b3bd5b423a8218f475a9b6107bb6a37c
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 737 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
atomic species valence mass pseudopotential
Ga 13.00 69.72300 Ga( 1.00)
O 6.00 15.99400 O ( 1.00)
2 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Ga tau( 1) = ( 0.4425500 0.0000000 0.1658453
)
2 Ga tau( 2) = ( 0.5574500 0.0000000 -0.1658453
)
3 Ga tau( 3) = ( 0.6925500 0.1241399 0.0480742
)
4 Ga tau( 4) = ( 0.3074500 0.1241399 -0.0480742
)
5 Ga tau( 5) = ( 0.2363000 0.1241399 0.0366033
)
6 Ga tau( 6) = ( 0.7637000 0.1241399 -0.0366033
)
7 Ga tau( 7) = ( 0.4863000 0.0000000 -0.0811679
)
8 Ga tau( 8) = ( 0.5137000 0.0000000 0.0811679
)
9 O tau( 9) = ( 0.1371500 0.0000000 -0.0128842
)
10 O tau( 10) = ( 0.8628500 0.0000000 0.0128842
)
11 O tau( 11) = ( 0.3871500 0.1241399 -0.1306553
)
12 O tau( 12) = ( 0.6128500 0.1241399 0.1306553
)
13 O tau( 13) = ( 0.3682500 0.0000000 0.0918379
)
14 O tau( 14) = ( 0.6317500 0.0000000 -0.0918379
)
15 O tau( 15) = ( 0.6182500 0.1241399 -0.0259332
)
16 O tau( 16) = ( 0.3817500 0.1241399 0.0259332
)
17 O tau( 17) = ( 0.6263000 0.1241399 -0.1741600
)
18 O tau( 18) = ( 0.3737000 0.1241399 0.1741600
)
19 O tau( 19) = ( 0.3763000 0.0000000 -0.0563888
)
20 O tau( 20) = ( 0.6256700 0.0000000 0.0573169
)
number of k points= 9 gaussian smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 2.0138568 0.0000000), wk = 0.4000000
k( 2) = ( 0.5000000 2.0138568 -1.0613806), wk = 0.2000000
k( 3) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2000000
k( 4) = ( 0.5000000 0.0000000 1.0613806), wk = 0.1000000
k( 5) = ( 1.0000000 2.0138568 0.0000000), wk = 0.4000000
k( 6) = ( 0.5000000 2.0138568 1.0613806), wk = 0.2000000
k( 7) = ( 0.5000000 -2.0138568 1.0613806), wk = 0.2000000
k( 8) = ( 0.5000000 0.0000000 -1.0613806), wk = 0.1000000
k( 9) = ( 0.5000000 -2.0138568 -1.0613806), wk = 0.2000000
Dense grid: 274229 G-vectors FFT dimensions: ( 120, 54, 120)
Smooth grid: 56803 G-vectors FFT dimensions: ( 72, 32, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 9.77 Mb ( 7116, 90)
NL pseudopotentials 26.06 Mb ( 7116, 240)
Each V/rho on FFT grid 11.87 Mb ( 777600)
Each G-vector array 2.09 Mb ( 274229)
G-vector shells 0.28 Mb ( 36072)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 39.09 Mb ( 7116, 360)
Each subspace H/S matrix 1.98 Mb ( 360, 360)
Each <psi_i|beta_j> matrix 0.33 Mb ( 240, 90)
The potential is recalculated from file :
/home/manu/espresso-5.1/bin/Ga2O3_bands/gallium.save/charge-density.dat
Starting wfc are 120 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (497):
S matrix not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Thanks,
Manu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20141126/56eb9a59/attachment.html>
More information about the users
mailing list