[QE-users] 'Cholesky failed in aceupdate.' when using npools
Lars Blumenthal
lars.blumenthal11 at imperial.ac.uk
Fri May 25 18:03:12 CEST 2018
Hi everyone,
I am trying to do scf calculations using the HSE functional with PWSCF
v.6.1 (svn rev. 13369).
When I don't use parallelisation over k-points, i.e. when I don't
specify npools, the calculation runs successfully.
However, as soon as I try to make use of npools, the calculation crashes
with:
DPOTRF exited with INFO= 7
Error in routine DPOTRF (1):
Cholesky failed in aceupdate.
I have attached the corresponding output file. Previously I have had the
same issue with another compound but in that case npools = 2 actually
did work and it only crashed with the above error when npools > 2. So
it's not necessarily that the parallelisation with npools doesn't work
at all.
Not using the ACE algorithm makes the calculation painfully slow so I'd
like to avoid that. Do you have any advice on how to optimise the
parallelisation of hybrid DFT calculations in general?
Many thanks and best wishes,
Lars Blumenthal
PhD Student
EPSRC Centre for Doctoral Training on Theory and Simulation of Materials
Imperial College London
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&control
prefix='OsO2',
calculation='scf',
pseudo_dir='/work/e547/e547/lars2/pseudo/SG15_ONCV_FR/',
outdir = './',
wfcdir = './',
tstress = .false.,
tprnfor = .true.,
wf_collect = .true.,
verbosity = 'high',
/
&system
ibrav=0,
celldm(1)=8.50376760,
nat=6, ntyp=2,
ecutwfc = 100,
input_dft='hse',
! nqx1 = 3, nqx2 = 3, nqx3 = 3,
exxdiv_treatment = 'gygi-baldereschi'
x_gamma_extrapolation = .true.,
occupations='smearing',
degauss=0.001,
smearing='mv',
lspinorb=.false.,
noncolin=.false.,
/
&electrons
startingpot = 'atomic',
startingwfc = 'random',
electron_maxstep = 200,
conv_thr = 1.0d-10,
diagonalization = 'cg',
diago_cg_maxiter = 50,
diago_full_acc = .true.,
/
ATOMIC_SPECIES
Os 190.2300 Os_ONCV_PBE_FR-1.0.upf
O 15.99900 O_ONCV_PBE_FR-1.0.upf
CELL_PARAMETERS (alat= 8.50376760)
1.000913418 0.000000000 0.000000000
0.000000000 1.000913418 0.000000000
0.000000000 0.000000000 0.712279955
ATOMIC_POSITIONS (crystal)
Os 0.000000000 0.000000000 0.000000000
Os 0.500000000 0.500000000 0.500000000
O 0.308135102 0.308135102 -0.000000000
O 0.691864898 0.691864898 -0.000000000
O 0.191864866 0.808135134 0.500000000
O 0.808135134 0.191864866 0.500000000
K_POINTS automatic
5 5 7 1 1 1
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Program PWSCF v.6.1 (svn rev. 13369) starts on 25May2018 at 14:29:32
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 & OpenMP), running on 24 processor cores
Number of MPI processes: 24
Threads/MPI process: 1
K-points division: npool = 4
R & G space division: proc/nbgrp/npool/nimage = 6
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
IMPORTANT: XC functional enforced from input :
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: setup a grid of 175 q-points centered on each k-point
(k+q)-points:
0.0999087 0.0999087 0.1002816 1 1
0.0999087 0.0999087 0.3008448 2 1
0.0999087 0.0999087 0.5014080 3 1
0.0999087 0.0999087 -0.7019712 4 1
0.0999087 0.0999087 -0.5014080 3 -2
0.0999087 0.0999087 -0.3008448 2 -2
0.0999087 0.0999087 -0.1002816 1 -2
0.0999087 0.2997262 0.1002816 5 1
0.0999087 0.2997262 0.3008448 6 1
0.0999087 0.2997262 0.5014080 7 1
0.0999087 0.2997262 -0.7019712 8 1
0.0999087 0.2997262 -0.5014080 7 -2
0.0999087 0.2997262 -0.3008448 6 -2
0.0999087 0.2997262 -0.1002816 5 -2
0.0999087 -0.4995437 0.1002816 9 1
0.0999087 -0.4995437 0.3008448 10 1
0.0999087 -0.4995437 0.5014080 11 1
0.0999087 -0.4995437 -0.7019712 12 1
0.0999087 -0.4995437 -0.5014080 11 -2
0.0999087 -0.4995437 -0.3008448 10 -2
0.0999087 -0.4995437 -0.1002816 9 -2
0.0999087 -0.2997262 0.1002816 5 -3
0.0999087 -0.2997262 0.3008448 6 -3
0.0999087 -0.2997262 0.5014080 7 -3
0.0999087 -0.2997262 -0.7019712 8 -3
0.0999087 -0.2997262 -0.5014080 7 4
0.0999087 -0.2997262 -0.3008448 6 4
0.0999087 -0.2997262 -0.1002816 5 4
0.0999087 -0.0999087 0.1002816 1 -3
0.0999087 -0.0999087 0.3008448 2 -3
0.0999087 -0.0999087 0.5014080 3 -3
0.0999087 -0.0999087 -0.7019712 4 -3
0.0999087 -0.0999087 -0.5014080 3 4
0.0999087 -0.0999087 -0.3008448 2 4
0.0999087 -0.0999087 -0.1002816 1 4
0.2997262 0.0999087 0.1002816 5 -6
0.2997262 0.0999087 0.3008448 6 -6
0.2997262 0.0999087 0.5014080 7 -6
0.2997262 0.0999087 0.7019712 8 5
0.2997262 0.0999087 -0.5014080 7 5
0.2997262 0.0999087 -0.3008448 6 5
0.2997262 0.0999087 -0.1002816 5 5
0.2997262 0.2997262 0.1002816 13 1
0.2997262 0.2997262 0.3008448 14 1
0.2997262 0.2997262 0.5014080 15 1
0.2997262 0.2997262 -0.7019712 16 1
0.2997262 0.2997262 -0.5014080 15 -2
0.2997262 0.2997262 -0.3008448 14 -2
0.2997262 0.2997262 -0.1002816 13 -2
0.2997262 -0.4995437 0.1002816 17 1
0.2997262 -0.4995437 0.3008448 18 1
0.2997262 -0.4995437 0.5014080 19 1
0.2997262 -0.4995437 -0.7019712 20 1
0.2997262 -0.4995437 -0.5014080 19 -2
0.2997262 -0.4995437 -0.3008448 18 -2
0.2997262 -0.4995437 -0.1002816 17 -2
0.2997262 -0.2997262 0.1002816 13 -3
0.2997262 -0.2997262 0.3008448 14 -3
0.2997262 -0.2997262 0.5014080 15 -3
0.2997262 -0.2997262 -0.7019712 16 -3
0.2997262 -0.2997262 -0.5014080 15 4
0.2997262 -0.2997262 -0.3008448 14 4
0.2997262 -0.2997262 -0.1002816 13 4
0.2997262 -0.0999087 0.1002816 5 8
0.2997262 -0.0999087 0.3008448 6 8
0.2997262 -0.0999087 0.5014080 7 8
0.2997262 -0.0999087 0.7019712 8 -7
0.2997262 -0.0999087 -0.5014080 7 -7
0.2997262 -0.0999087 -0.3008448 6 -7
0.2997262 -0.0999087 -0.1002816 5 -7
-0.4995437 0.0999087 0.1002816 9 -6
-0.4995437 0.0999087 0.3008448 10 -6
-0.4995437 0.0999087 0.5014080 11 -6
-0.4995437 0.0999087 0.7019712 12 5
-0.4995437 0.0999087 -0.5014080 11 5
-0.4995437 0.0999087 -0.3008448 10 5
-0.4995437 0.0999087 -0.1002816 9 5
-0.4995437 0.2997262 0.1002816 17 -6
-0.4995437 0.2997262 0.3008448 18 -6
-0.4995437 0.2997262 0.5014080 19 -6
-0.4995437 0.2997262 0.7019712 20 5
-0.4995437 0.2997262 -0.5014080 19 5
-0.4995437 0.2997262 -0.3008448 18 5
-0.4995437 0.2997262 -0.1002816 17 5
-0.4995437 -0.4995437 0.1002816 21 1
-0.4995437 -0.4995437 0.3008448 22 1
-0.4995437 -0.4995437 0.5014080 23 1
-0.4995437 -0.4995437 -0.7019712 24 1
0.4995437 0.4995437 -0.5014080 23 -1
0.4995437 0.4995437 -0.3008448 22 -1
0.4995437 0.4995437 -0.1002816 21 -1
0.4995437 -0.2997262 0.1002816 17 -5
0.4995437 -0.2997262 0.3008448 18 -5
0.4995437 -0.2997262 0.5014080 19 -5
0.4995437 -0.2997262 -0.7019712 20 -5
0.4995437 -0.2997262 -0.5014080 19 6
0.4995437 -0.2997262 -0.3008448 18 6
0.4995437 -0.2997262 -0.1002816 17 6
0.4995437 -0.0999087 0.1002816 9 -5
0.4995437 -0.0999087 0.3008448 10 -5
0.4995437 -0.0999087 0.5014080 11 -5
0.4995437 -0.0999087 -0.7019712 12 -5
0.4995437 -0.0999087 -0.5014080 11 6
0.4995437 -0.0999087 -0.3008448 10 6
0.4995437 -0.0999087 -0.1002816 9 6
-0.2997262 0.0999087 0.1002816 5 7
-0.2997262 0.0999087 0.3008448 6 7
-0.2997262 0.0999087 0.5014080 7 7
-0.2997262 0.0999087 -0.7019712 8 7
-0.2997262 0.0999087 -0.5014080 7 -8
-0.2997262 0.0999087 -0.3008448 6 -8
-0.2997262 0.0999087 -0.1002816 5 -8
-0.2997262 0.2997262 0.1002816 13 -4
-0.2997262 0.2997262 0.3008448 14 -4
-0.2997262 0.2997262 0.5014080 15 -4
-0.2997262 0.2997262 0.7019712 16 3
-0.2997262 0.2997262 -0.5014080 15 3
-0.2997262 0.2997262 -0.3008448 14 3
-0.2997262 0.2997262 -0.1002816 13 3
-0.2997262 0.4995437 0.1002816 17 2
-0.2997262 0.4995437 0.3008448 18 2
-0.2997262 0.4995437 0.5014080 19 2
-0.2997262 0.4995437 0.7019712 20 -1
-0.2997262 0.4995437 -0.5014080 19 -1
-0.2997262 0.4995437 -0.3008448 18 -1
-0.2997262 0.4995437 -0.1002816 17 -1
-0.2997262 -0.2997262 0.1002816 13 2
-0.2997262 -0.2997262 0.3008448 14 2
-0.2997262 -0.2997262 0.5014080 15 2
-0.2997262 -0.2997262 0.7019712 16 -1
-0.2997262 -0.2997262 -0.5014080 15 -1
-0.2997262 -0.2997262 -0.3008448 14 -1
-0.2997262 -0.2997262 -0.1002816 13 -1
-0.2997262 -0.0999087 0.1002816 5 -5
-0.2997262 -0.0999087 0.3008448 6 -5
-0.2997262 -0.0999087 0.5014080 7 -5
-0.2997262 -0.0999087 -0.7019712 8 -5
-0.2997262 -0.0999087 -0.5014080 7 6
-0.2997262 -0.0999087 -0.3008448 6 6
-0.2997262 -0.0999087 -0.1002816 5 6
-0.0999087 0.0999087 0.1002816 1 -4
-0.0999087 0.0999087 0.3008448 2 -4
-0.0999087 0.0999087 0.5014080 3 -4
-0.0999087 0.0999087 0.7019712 4 3
-0.0999087 0.0999087 -0.5014080 3 3
-0.0999087 0.0999087 -0.3008448 2 3
-0.0999087 0.0999087 -0.1002816 1 3
-0.0999087 0.2997262 0.1002816 5 -4
-0.0999087 0.2997262 0.3008448 6 -4
-0.0999087 0.2997262 0.5014080 7 -4
-0.0999087 0.2997262 0.7019712 8 3
-0.0999087 0.2997262 -0.5014080 7 3
-0.0999087 0.2997262 -0.3008448 6 3
-0.0999087 0.2997262 -0.1002816 5 3
-0.0999087 0.4995437 0.1002816 9 2
-0.0999087 0.4995437 0.3008448 10 2
-0.0999087 0.4995437 0.5014080 11 2
-0.0999087 0.4995437 0.7019712 12 -1
-0.0999087 0.4995437 -0.5014080 11 -1
-0.0999087 0.4995437 -0.3008448 10 -1
-0.0999087 0.4995437 -0.1002816 9 -1
-0.0999087 -0.2997262 0.1002816 5 2
-0.0999087 -0.2997262 0.3008448 6 2
-0.0999087 -0.2997262 0.5014080 7 2
-0.0999087 -0.2997262 0.7019712 8 -1
-0.0999087 -0.2997262 -0.5014080 7 -1
-0.0999087 -0.2997262 -0.3008448 6 -1
-0.0999087 -0.2997262 -0.1002816 5 -1
-0.0999087 -0.0999087 0.1002816 1 2
-0.0999087 -0.0999087 0.3008448 2 2
-0.0999087 -0.0999087 0.5014080 3 2
-0.0999087 -0.0999087 0.7019712 4 -1
-0.0999087 -0.0999087 -0.5014080 3 -1
-0.0999087 -0.0999087 -0.3008448 2 -1
-0.0999087 -0.0999087 -0.1002816 1 -1
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 385 385 110 9878 9878 1528
Max 386 386 111 9879 9879 1529
Sum 2313 2313 665 59271 59271 9173
bravais-lattice index = 0
lattice parameter (alat) = 8.5038 a.u.
unit-cell volume = 438.8114 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 2
number of electrons = 56.00
number of Kohn-Sham states= 34
kinetic-energy cutoff = 100.0000 Ry
charge density cutoff = 400.0000 Ry
cutoff for Fock operator = 400.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
celldm(1)= 8.503768 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000913 0.000000 0.000000 )
a(2) = ( 0.000000 1.000913 0.000000 )
a(3) = ( 0.000000 0.000000 0.712280 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.999087 0.000000 0.000000 )
b(2) = ( 0.000000 0.999087 0.000000 )
b(3) = ( 0.000000 0.000000 1.403942 )
PseudoPot. # 1 for Os read from file:
/work/e547/e547/lars2/pseudo/SG15_ONCV_FR/Os_ONCV_PBE_FR-1.0.upf
MD5 check sum: 16d824768187a9530179988d799f6e71
Pseudo is Norm-conserving, Zval = 16.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 602 points, 8 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(7) = 3
l(8) = 3
PseudoPot. # 2 for O read from file:
/work/e547/e547/lars2/pseudo/SG15_ONCV_FR/O_ONCV_PBE_FR-1.0.upf
MD5 check sum: 79926629bcf86ee983d768df04bab26e
Pseudo is Norm-conserving, Zval = 6.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 602 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
atomic species valence mass pseudopotential
Os 16.00 190.23000 Os( 1.00)
O 6.00 15.99900 O ( 1.00)
16 Sym. Ops., with inversion, found ( 8 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5004567 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.5004567 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.3561400 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5004567 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5004567 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.3561400 )
isym = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 )
( 1 0 0 ) ( 0.5000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5004567 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5004567 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3561400 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( -0.5000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5004567 )
( 1.0000000 0.0000000 0.0000000 ) ( -0.5004567 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3561400 )
isym = 9 inversion
cryst. s( 9) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(10) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s(10) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(11) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5004567 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5004567 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3561400 )
isym = 12 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5004567 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.5004567 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3561400 )
isym = 13 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(13) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(13) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(14) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(14) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5004567 )
( 1.0000000 0.0000000 0.0000000 ) ( -0.5004567 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.3561400 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 )
( 1 0 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(16) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5004567 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5004567 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.3561400 )
Cartesian axes
site n. atom positions (alat units)
1 Os tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Os tau( 2) = ( 0.5004567 0.5004567 0.3561400 )
3 O tau( 3) = ( 0.3084166 0.3084166 0.0000000 )
4 O tau( 4) = ( 0.6924969 0.6924969 0.0000000 )
5 O tau( 5) = ( 0.1920401 0.8088733 0.3561400 )
6 O tau( 6) = ( 0.8088733 0.1920401 0.3561400 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Os tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Os tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
3 O tau( 3) = ( 0.3081351 0.3081351 0.0000000 )
4 O tau( 4) = ( 0.6918649 0.6918649 0.0000000 )
5 O tau( 5) = ( 0.1918649 0.8081351 0.5000000 )
6 O tau( 6) = ( 0.8081351 0.1918649 0.5000000 )
number of k points= 24 Marzari-Vanderbilt smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0999087 0.0999087 0.1002816), wk = 0.0914286
k( 2) = ( 0.0999087 0.0999087 0.3008448), wk = 0.0914286
k( 3) = ( 0.0999087 0.0999087 0.5014080), wk = 0.0914286
k( 4) = ( 0.0999087 0.0999087 -0.7019712), wk = 0.0457143
k( 5) = ( 0.0999087 0.2997262 0.1002816), wk = 0.1828571
k( 6) = ( 0.0999087 0.2997262 0.3008448), wk = 0.1828571
k( 7) = ( 0.0999087 0.2997262 0.5014080), wk = 0.1828571
k( 8) = ( 0.0999087 0.2997262 -0.7019712), wk = 0.0914286
k( 9) = ( 0.0999087 -0.4995437 0.1002816), wk = 0.0914286
k( 10) = ( 0.0999087 -0.4995437 0.3008448), wk = 0.0914286
k( 11) = ( 0.0999087 -0.4995437 0.5014080), wk = 0.0914286
k( 12) = ( 0.0999087 -0.4995437 -0.7019712), wk = 0.0457143
k( 13) = ( 0.2997262 0.2997262 0.1002816), wk = 0.0914286
k( 14) = ( 0.2997262 0.2997262 0.3008448), wk = 0.0914286
k( 15) = ( 0.2997262 0.2997262 0.5014080), wk = 0.0914286
k( 16) = ( 0.2997262 0.2997262 -0.7019712), wk = 0.0457143
k( 17) = ( 0.2997262 -0.4995437 0.1002816), wk = 0.0914286
k( 18) = ( 0.2997262 -0.4995437 0.3008448), wk = 0.0914286
k( 19) = ( 0.2997262 -0.4995437 0.5014080), wk = 0.0914286
k( 20) = ( 0.2997262 -0.4995437 -0.7019712), wk = 0.0457143
k( 21) = ( -0.4995437 -0.4995437 0.1002816), wk = 0.0228571
k( 22) = ( -0.4995437 -0.4995437 0.3008448), wk = 0.0228571
k( 23) = ( -0.4995437 -0.4995437 0.5014080), wk = 0.0228571
k( 24) = ( -0.4995437 -0.4995437 -0.7019712), wk = 0.0114286
cryst. coord.
k( 1) = ( 0.1000000 0.1000000 0.0714286), wk = 0.0914286
k( 2) = ( 0.1000000 0.1000000 0.2142857), wk = 0.0914286
k( 3) = ( 0.1000000 0.1000000 0.3571429), wk = 0.0914286
k( 4) = ( 0.1000000 0.1000000 -0.5000000), wk = 0.0457143
k( 5) = ( 0.1000000 0.3000000 0.0714286), wk = 0.1828571
k( 6) = ( 0.1000000 0.3000000 0.2142857), wk = 0.1828571
k( 7) = ( 0.1000000 0.3000000 0.3571429), wk = 0.1828571
k( 8) = ( 0.1000000 0.3000000 -0.5000000), wk = 0.0914286
k( 9) = ( 0.1000000 -0.5000000 0.0714286), wk = 0.0914286
k( 10) = ( 0.1000000 -0.5000000 0.2142857), wk = 0.0914286
k( 11) = ( 0.1000000 -0.5000000 0.3571429), wk = 0.0914286
k( 12) = ( 0.1000000 -0.5000000 -0.5000000), wk = 0.0457143
k( 13) = ( 0.3000000 0.3000000 0.0714286), wk = 0.0914286
k( 14) = ( 0.3000000 0.3000000 0.2142857), wk = 0.0914286
k( 15) = ( 0.3000000 0.3000000 0.3571429), wk = 0.0914286
k( 16) = ( 0.3000000 0.3000000 -0.5000000), wk = 0.0457143
k( 17) = ( 0.3000000 -0.5000000 0.0714286), wk = 0.0914286
k( 18) = ( 0.3000000 -0.5000000 0.2142857), wk = 0.0914286
k( 19) = ( 0.3000000 -0.5000000 0.3571429), wk = 0.0914286
k( 20) = ( 0.3000000 -0.5000000 -0.5000000), wk = 0.0457143
k( 21) = ( -0.5000000 -0.5000000 0.0714286), wk = 0.0228571
k( 22) = ( -0.5000000 -0.5000000 0.2142857), wk = 0.0228571
k( 23) = ( -0.5000000 -0.5000000 0.3571429), wk = 0.0228571
k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0114286
Dense grid: 59271 G-vectors FFT dimensions: ( 60, 60, 40)
Estimated max dynamical RAM per process > 14368.29MB
Estimated total allocated dynamical RAM > 344839.05MB
Initial potential from superposition of free atoms
starting charge 55.91436, renormalised to 56.00000
Starting wfc are random
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 3.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 100.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 10.0
total cpu time spent up to now is 3.7 secs
total energy = -495.15712102 Ry
Harris-Foulkes estimate = -496.12895067 Ry
estimated scf accuracy < 1.27558231 Ry
iteration # 2 ecut= 100.00 Ry beta=0.70
CG style diagonalization
ethr = 2.28E-03, avg # of iterations = 4.4
total cpu time spent up to now is 5.0 secs
total energy = -495.30523493 Ry
Harris-Foulkes estimate = -497.07872309 Ry
estimated scf accuracy < 4.71036487 Ry
iteration # 3 ecut= 100.00 Ry beta=0.70
CG style diagonalization
ethr = 2.28E-03, avg # of iterations = 3.8
total cpu time spent up to now is 6.1 secs
total energy = -496.10972446 Ry
Harris-Foulkes estimate = -496.11988419 Ry
estimated scf accuracy < 0.02728642 Ry
iteration # 4 ecut= 100.00 Ry beta=0.70
CG style diagonalization
ethr = 4.87E-05, avg # of iterations = 4.6
total cpu time spent up to now is 7.5 secs
total energy = -496.12473249 Ry
Harris-Foulkes estimate = -496.12741001 Ry
estimated scf accuracy < 0.00823911 Ry
iteration # 5 ecut= 100.00 Ry beta=0.70
CG style diagonalization
ethr = 1.47E-05, avg # of iterations = 3.5
total cpu time spent up to now is 8.5 secs
total energy = -496.12639625 Ry
Harris-Foulkes estimate = -496.12661819 Ry
estimated scf accuracy < 0.00044920 Ry
iteration # 6 ecut= 100.00 Ry beta=0.70
CG style diagonalization
ethr = 8.02E-07, avg # of iterations = 4.0
total cpu time spent up to now is 9.6 secs
total energy = -496.12651253 Ry
Harris-Foulkes estimate = -496.12652098 Ry
estimated scf accuracy < 0.00002309 Ry
iteration # 7 ecut= 100.00 Ry beta=0.70
CG style diagonalization
ethr = 4.12E-08, avg # of iterations = 4.2
total cpu time spent up to now is 10.9 secs
total energy = -496.12652058 Ry
Harris-Foulkes estimate = -496.12652096 Ry
estimated scf accuracy < 0.00000096 Ry
iteration # 8 ecut= 100.00 Ry beta=0.70
CG style diagonalization
ethr = 1.71E-09, avg # of iterations = 4.5
total cpu time spent up to now is 12.2 secs
total energy = -496.12652109 Ry
Harris-Foulkes estimate = -496.12652112 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 9 ecut= 100.00 Ry beta=0.70
CG style diagonalization
ethr = 2.57E-10, avg # of iterations = 3.5
total cpu time spent up to now is 13.2 secs
total energy = -496.12652110 Ry
Harris-Foulkes estimate = -496.12652111 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 10 ecut= 100.00 Ry beta=0.70
CG style diagonalization
ethr = 3.97E-11, avg # of iterations = 4.1
total cpu time spent up to now is 14.4 secs
total energy = -496.12652111 Ry
Harris-Foulkes estimate = -496.12652111 Ry
estimated scf accuracy < 5.4E-10 Ry
iteration # 11 ecut= 100.00 Ry beta=0.70
CG style diagonalization
ethr = 9.71E-13, avg # of iterations = 4.7
total cpu time spent up to now is 15.8 secs
total energy = -496.12652111 Ry
Harris-Foulkes estimate = -496.12652111 Ry
estimated scf accuracy < 1.9E-10 Ry
iteration # 12 ecut= 100.00 Ry beta=0.70
CG style diagonalization
ethr = 3.36E-13, avg # of iterations = 3.5
total cpu time spent up to now is 16.8 secs
End of self-consistent calculation
k = 0.0999 0.0999 0.1003 ( 7452 PWs) bands (ev):
-72.3530 -72.3507 -32.7512 -32.7505 -32.3750 -32.3554 -32.2614 -32.2606
-6.7620 -5.6980 -4.8158 -4.6923 4.9069 5.3284 6.6172 6.7969
6.8071 8.7984 9.0613 9.3953 10.0639 10.7406 10.8656 11.5665
13.0210 13.0646 13.3945 13.4664 13.5538 16.2067 16.7250 18.9258
19.2982 19.3559
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0999 0.0999 0.3008 ( 7423 PWs) bands (ev):
-72.3515 -72.3497 -32.7477 -32.7475 -32.4183 -32.4029 -32.2545 -32.2542
-6.4242 -5.5232 -4.9748 -4.8755 5.3635 5.6806 6.7653 7.0350
7.2515 7.8078 8.8004 9.4262 9.6976 10.0999 10.2420 11.1616
13.0178 13.5220 13.8304 14.0481 14.2434 15.8284 17.3608 18.2067
18.5855 19.9617
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.4398 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0999 0.0999 0.5014 ( 7406 PWs) bands (ev):
-72.3496 -72.3486 -32.7438 -32.7433 -32.4709 -32.4624 -32.2461 -32.2461
-5.9288 -5.4173 -5.1014 -5.0937 5.9922 6.1881 6.7507 7.0850
7.5413 7.8373 8.0167 9.2400 9.3293 9.9318 10.0887 10.2570
13.4300 13.5862 13.9200 14.7443 14.7470 15.4217 17.4191 17.9169
18.1273 19.2315
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0999 0.0999-0.7020 ( 7414 PWs) bands (ev):
-72.3485 -72.3485 -32.7423 -32.7414 -32.4919 -32.4908 -32.2425 -32.2423
-5.5929 -5.5192 -5.1875 -5.1112 6.2051 6.3632 6.6562 7.1181
7.2915 8.2684 8.7859 8.8660 8.9464 9.1780 10.0440 10.2786
13.6475 13.6754 13.9506 14.3488 15.0841 15.5617 17.1483 17.6540
18.3645 18.9140
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0999 0.2997 0.1003 ( 7417 PWs) bands (ev):
-72.3525 -72.3511 -32.7509 -32.7498 -32.3712 -32.3591 -32.2627 -32.2615
-6.4830 -5.6884 -5.1029 -4.8325 5.2784 6.0801 6.7220 6.8433
7.2543 8.1104 8.7410 8.9070 9.4763 10.0215 10.6317 11.2783
13.3109 13.3982 13.6707 13.9314 14.1482 15.6506 17.5388 18.6900
19.1277 19.9869
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0999 0.2997 0.3008 ( 7417 PWs) bands (ev):
-72.3512 -72.3500 -32.7479 -32.7475 -32.4152 -32.4056 -32.2552 -32.2547
-6.1825 -5.4514 -5.2608 -4.9880 5.6542 6.3807 6.7371 7.0045
7.4052 7.9372 8.1941 8.6610 9.3858 9.9564 10.4181 11.0920
13.0353 13.7469 13.9076 14.2151 14.6168 15.4208 17.6622 17.9342
18.4180 19.9522
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0301 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0999 0.2997 0.5014 ( 7411 PWs) bands (ev):
-72.3494 -72.3488 -32.7449 -32.7441 -32.4686 -32.4633 -32.2463 -32.2462
-5.8031 -5.4707 -5.1499 -5.1305 6.1366 6.3563 6.5963 6.8135
7.4751 7.8802 8.5536 9.0909 9.3279 9.6866 10.0743 10.7418
12.8775 13.7714 13.9570 14.0419 15.0481 15.4961 16.9627 17.4669
18.8302 19.7362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0999 0.2997-0.7020 ( 7412 PWs) bands (ev):
-72.3485 -72.3485 -32.7439 -32.7425 -32.4913 -32.4895 -32.2425 -32.2421
-5.6563 -5.5645 -5.1321 -5.0361 5.9832 6.2678 6.5545 6.7885
7.6552 8.6276 8.6360 8.9370 9.3769 9.8622 9.8727 10.2262
13.1262 13.5150 13.7372 13.8116 15.2200 15.7115 16.7878 17.1961
19.1344 19.6283
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0999-0.4995 0.1003 ( 7398 PWs) bands (ev):
-72.3518 -72.3518 -32.7501 -32.7501 -32.3652 -32.3651 -32.2627 -32.2627
-6.0240 -6.0240 -5.0712 -5.0712 6.0541 6.0541 6.8041 6.8041
7.9844 7.9844 8.3782 8.3782 9.1278 9.1278 10.8815 10.8815
13.6068 13.6068 13.9912 13.9912 14.8524 14.8524 18.6571 18.6571
18.9493 18.9493
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0999-0.4995 0.3008 ( 7412 PWs) bands (ev):
-72.3506 -72.3506 -32.7477 -32.7477 -32.4103 -32.4103 -32.2553 -32.2553
-5.7755 -5.7755 -5.1917 -5.1917 6.3742 6.3742 6.8398 6.8398
7.5068 7.5068 8.5517 8.5517 9.1583 9.1583 10.7656 10.7656
13.5572 13.5572 14.1578 14.1578 14.9701 14.9701 17.6922 17.6922
19.1750 19.1750
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0999-0.4995 0.5014 ( 7404 PWs) bands (ev):
-72.3491 -72.3491 -32.7451 -32.7451 -32.4656 -32.4656 -32.2463 -32.2463
-5.6159 -5.6159 -5.1652 -5.1652 6.2640 6.2640 6.7172 6.7172
7.6534 7.6534 8.8215 8.8215 9.4771 9.4772 10.5835 10.5835
13.0323 13.0323 14.0347 14.0347 15.3304 15.3304 17.0006 17.0006
19.5694 19.5694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0999-0.4995-0.7020 ( 7408 PWs) bands (ev):
-72.3485 -72.3485 -32.7440 -32.7440 -32.4898 -32.4898 -32.2423 -32.2423
-5.6429 -5.6429 -5.0447 -5.0447 5.9163 5.9163 6.7838 6.7838
8.1557 8.1557 8.8296 8.8296 9.4487 9.4487 10.7075 10.7075
12.6638 12.6638 13.8064 13.8064 15.5337 15.5337 16.8196 16.8196
19.7810 19.7810
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2997 0.2997 0.1003 ( 7410 PWs) bands (ev):
-72.3522 -72.3514 -32.7520 -32.7503 -32.3689 -32.3614 -32.2627 -32.2608
-6.3616 -5.8419 -5.1097 -4.7712 4.9489 6.0651 6.6316 6.7887
7.6914 8.2070 8.8355 9.3122 9.6319 10.0645 10.3529 10.8854
13.0812 13.1553 13.6586 14.0340 14.4698 15.4404 17.5428 18.6884
19.3480 19.3707
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2997 0.2997 0.3008 ( 7423 PWs) bands (ev):
-72.3510 -72.3503 -32.7484 -32.7479 -32.4135 -32.4074 -32.2554 -32.2544
-6.0718 -5.6032 -5.2412 -4.9475 5.3580 6.3790 6.5757 6.8045
7.6153 8.2571 8.5969 8.7685 9.5626 10.0289 10.2164 10.7776
13.2058 13.4793 13.9309 14.3016 14.6096 15.1517 17.6782 18.0952
18.5542 19.4723
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2997 0.2997 0.5014 ( 7399 PWs) bands (ev):
-72.3493 -72.3489 -32.7452 -32.7439 -32.4681 -32.4642 -32.2465 -32.2463
-5.7089 -5.4972 -5.1752 -5.1581 5.9571 6.2667 6.6531 6.7536
7.2204 7.9701 8.9380 8.9700 9.3412 9.9981 10.1756 10.8991
12.9480 13.7116 14.0352 14.3055 14.3696 15.4156 16.9722 17.8600
18.5901 19.5483
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2997 0.2997-0.7020 ( 7394 PWs) bands (ev):
-72.3485 -72.3485 -32.7441 -32.7419 -32.4921 -32.4892 -32.2429 -32.2423
-5.6413 -5.4425 -5.2489 -5.0433 5.9030 6.4375 6.6365 6.7257
6.9475 8.5137 8.6458 8.9145 9.6025 10.1226 10.2115 10.7053
12.9485 13.7197 13.7792 13.9910 14.5534 15.6519 16.7766 17.6126
18.6776 19.6461
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2997-0.4995 0.1003 ( 7398 PWs) bands (ev):
-72.3518 -72.3518 -32.7516 -32.7516 -32.3651 -32.3651 -32.2615 -32.2615
-6.1278 -6.1278 -4.9085 -4.9085 5.2769 5.2769 6.6778 6.6778
8.4302 8.4302 9.4146 9.4146 9.4790 9.4790 10.3725 10.3726
13.3326 13.3326 13.5423 13.5423 15.0015 15.0015 18.2709 18.2709
19.1323 19.1323
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2997-0.4995 0.3008 ( 7400 PWs) bands (ev):
-72.3506 -72.3506 -32.7485 -32.7484 -32.4105 -32.4104 -32.2549 -32.2548
-5.8663 -5.8663 -5.0601 -5.0601 5.6397 5.6397 6.6286 6.6286
8.2064 8.2064 9.0969 9.0970 9.6229 9.6229 10.2451 10.2451
13.6312 13.6312 13.8709 13.8709 14.7870 14.7870 18.1216 18.1216
18.7805 18.7805
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2997-0.4995 0.5014 ( 7402 PWs) bands (ev):
-72.3491 -72.3491 -32.7446 -32.7446 -32.4663 -32.4663 -32.2465 -32.2465
-5.5813 -5.5813 -5.1839 -5.1839 6.0526 6.0526 6.5819 6.5819
7.6143 7.6143 9.0889 9.0889 9.6922 9.6922 10.6316 10.6316
13.4769 13.4769 13.8804 13.8805 14.9285 14.9285 17.4294 17.4294
19.0789 19.0789
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2997-0.4995-0.7020 ( 7392 PWs) bands (ev):
-72.3485 -72.3485 -32.7429 -32.7429 -32.4909 -32.4909 -32.2428 -32.2428
-5.5316 -5.5316 -5.1523 -5.1523 6.0972 6.0972 6.5649 6.5649
7.6273 7.6273 8.8330 8.8330 9.9382 9.9382 10.8431 10.8431
13.2469 13.2469 13.7815 13.7815 15.0971 15.0971 17.1784 17.1784
19.1878 19.1878
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.4995-0.4995 0.1003 ( 7416 PWs) bands (ev):
-72.3518 -72.3518 -32.7526 -32.7526 -32.3651 -32.3651 -32.2608 -32.2608
-6.1805 -6.1805 -4.8182 -4.8182 4.9452 4.9452 6.6023 6.6023
9.0383 9.0383 9.2866 9.2866 9.6933 9.6933 10.4985 10.4985
13.0802 13.0802 13.2086 13.2087 15.0916 15.0916 17.9899 17.9899
19.3396 19.3396
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.4995-0.4995 0.3008 ( 7408 PWs) bands (ev):
-72.3506 -72.3506 -32.7489 -32.7489 -32.4106 -32.4105 -32.2546 -32.2545
-5.9102 -5.9102 -4.9904 -4.9904 5.3437 5.3437 6.5298 6.5298
8.6267 8.6267 9.5012 9.5012 9.5256 9.5256 10.1202 10.1202
13.5383 13.5383 13.8059 13.8059 14.6596 14.6596 18.4059 18.4059
18.5310 18.5310
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.4995-0.4995 0.5014 ( 7400 PWs) bands (ev):
-72.3491 -72.3491 -32.7443 -32.7443 -32.4667 -32.4667 -32.2467 -32.2467
-5.5584 -5.5584 -5.1968 -5.1968 5.9120 5.9120 6.5381 6.5381
7.6082 7.6082 9.1559 9.1559 9.8825 9.8825 10.6623 10.6623
13.7481 13.7482 14.0702 14.0702 14.4018 14.4018 17.8228 17.8228
18.6491 18.6491
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.4995-0.4995-0.7020 ( 7368 PWs) bands (ev):
-72.3485 -72.3485 -32.7422 -32.7422 -32.4915 -32.4915 -32.2432 -32.2432
-5.3957 -5.3957 -5.2858 -5.2858 6.1972 6.1972 6.5675 6.5675
7.2104 7.2104 8.9362 8.9363 10.0739 10.0739 10.9803 10.9803
13.7565 13.7565 13.7782 13.7782 14.6449 14.6449 17.5747 17.5747
18.6521 18.6521
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
the Fermi energy is 14.2441 ev
! total energy = -496.12652111 Ry
Harris-Foulkes estimate = -496.12652111 Ry
estimated scf accuracy < 3.7E-12 Ry
convergence has been achieved in 12 iterations
DPOTRF exited with INFO= 7
DPOTRF exited with INFO= 7
DPOTRF exited with INFO= 7
DPOTRF exited with INFO= 7
DPOTRF exited with INFO= 7
DPOTRF exited with INFO= 7
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine DPOTRF (1):
Error in routine DPOTRF (1):
Error in routine DPOTRF (1):
Cholesky failed in aceupdate.
Error in routine DPOTRF (1):
Cholesky failed in aceupdate.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine DPOTRF (1):
Cholesky failed in aceupdate.
Cholesky failed in aceupdate.
Cholesky failed in aceupdate.
Error in routine DPOTRF (1):
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Cholesky failed in aceupdate.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
stopping ...
stopping ...
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
stopping ...
Application 30970794 exit codes: 134
Application 30970794 resources: utime ~338s, stime ~7s, Rss ~2453112, inblocks ~85452, outblocks ~200574
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