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Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 8:50
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
Parallel version (MPI & OpenMP), running on 8 processor cores
Number of MPI processes: 4
Threads/MPI process: 2
R & G space division: proc/nbgrp/npool/nimage = 4
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
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Found symmetry operation: I + ( -0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 187 187 54 8037 8037 1261
Max 188 188 56 8044 8044 1262
Sum 749 749 221 32157 32157 5047
bravais-lattice index = 0
lattice parameter (alat) = 10.8223 a.u.
unit-cell volume = 2655.9321 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 12.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
nstep = 50
Effective Screening Medium Method
=================================
Boundary Conditions: Vacuum-Slab-Metal
grid points for fit at edges = 4
-->FCP optimiser activated<--
Target Fermi energy = -4.7530 eV
= -0.3493 Ry
Initial tot_charge = 0.000000
FCP relax algorism = Line-Minimisation
FCP relax step = 0.50
FCP force convergence threshold = 1.4E-02 V
= 1.0E-03 Ry
celldm(1)= 10.822273 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 2.095374 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 0.477242 )
PseudoPot. # 1 for Al read from file:
/Users/otani/ESPRESSO/qe-6.1_stress/pseudo/Al.pbe-n-van.UPF
MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 893 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900
atomic species valence mass pseudopotential
Al 3.00 26.98154 Al( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Al tau( 2) = ( 0.5000000 0.0000000 0.0000000 )
3 Al tau( 3) = ( 0.0000000 0.5000000 0.0000000 )
4 Al tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
number of k points= 18 Methfessel-Paxton smearing, width (Ry)= 0.0300
cart. coord. in units 2pi/alat
k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 0.1111111
k( 2) = ( 0.0833333 0.2500000 0.0000000), wk = 0.1111111
k( 3) = ( 0.0833333 0.4166667 0.0000000), wk = 0.1111111
k( 4) = ( 0.0833333 -0.4166667 0.0000000), wk = 0.1111111
k( 5) = ( 0.0833333 -0.2500000 0.0000000), wk = 0.1111111
k( 6) = ( 0.0833333 -0.0833333 0.0000000), wk = 0.1111111
k( 7) = ( 0.2500000 0.0833333 0.0000000), wk = 0.1111111
k( 8) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1111111
k( 9) = ( 0.2500000 0.4166667 0.0000000), wk = 0.1111111
k( 10) = ( 0.2500000 -0.4166667 0.0000000), wk = 0.1111111
k( 11) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.1111111
k( 12) = ( 0.2500000 -0.0833333 0.0000000), wk = 0.1111111
k( 13) = ( 0.4166667 0.0833333 0.0000000), wk = 0.1111111
k( 14) = ( 0.4166667 0.2500000 0.0000000), wk = 0.1111111
k( 15) = ( 0.4166667 0.4166667 0.0000000), wk = 0.1111111
k( 16) = ( 0.4166667 -0.4166667 0.0000000), wk = 0.1111111
k( 17) = ( 0.4166667 -0.2500000 0.0000000), wk = 0.1111111
k( 18) = ( 0.4166667 -0.0833333 0.0000000), wk = 0.1111111
Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72)
Estimated max dynamical RAM per process > 8.92MB
Estimated total allocated dynamical RAM > 35.66MB
Check: negative/imaginary core charge= -0.000012 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000169
starting charge 11.99014, renormalised to 12.00000
negative rho (up, down): 1.687E-04 0.000E+00
Starting wfc are 16 randomized atomic wfcs
total cpu time spent up to now is 0.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.98E-04, avg # of iterations = 8.2
negative rho (up, down): 9.386E-05 0.000E+00
total cpu time spent up to now is 2.8 secs
total energy = -49.52188732 Ry
Harris-Foulkes estimate = -49.53876762 Ry
estimated scf accuracy < 0.06976860 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.81E-04, avg # of iterations = 1.0
negative rho (up, down): 3.001E-06 0.000E+00
total cpu time spent up to now is 3.3 secs
total energy = -49.51177719 Ry
Harris-Foulkes estimate = -49.52342336 Ry
estimated scf accuracy < 0.02663719 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.22E-04, avg # of iterations = 1.0
negative rho (up, down): 2.024E-08 0.000E+00
total cpu time spent up to now is 3.8 secs
total energy = -49.51482345 Ry
Harris-Foulkes estimate = -49.51499369 Ry
estimated scf accuracy < 0.00050930 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.24E-06, avg # of iterations = 13.3
total cpu time spent up to now is 5.7 secs
total energy = -49.51663021 Ry
Harris-Foulkes estimate = -49.51666358 Ry
estimated scf accuracy < 0.00011418 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.51E-07, avg # of iterations = 6.4
total cpu time spent up to now is 6.7 secs
total energy = -49.51662162 Ry
Harris-Foulkes estimate = -49.51673099 Ry
estimated scf accuracy < 0.00018936 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.51E-07, avg # of iterations = 3.6
total cpu time spent up to now is 7.5 secs
total energy = -49.51663875 Ry
Harris-Foulkes estimate = -49.51672804 Ry
estimated scf accuracy < 0.00017723 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.51E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.0 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3527 -7.7771 -7.7771 -6.0688 -6.0688 -5.3121 -4.2914 -3.4185
-2.1245 -2.0766
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.1046 -8.9098 -7.5330 -5.8411 -5.3904 -5.0744 -4.4973 -3.9372
-3.0064 -1.8457
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6103 -9.8749 -7.0473 -6.3276 -5.3896 -4.7336 -4.6019 -3.9029
-2.6623 -1.3875
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6103 -9.8749 -7.0473 -6.3276 -5.3896 -4.7337 -4.6019 -3.9029
-2.6623 -1.3875
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.1045 -8.9098 -7.5330 -5.8411 -5.3904 -5.0744 -4.4973 -3.9372
-3.0064 -1.8457
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3527 -7.7771 -7.7771 -6.0688 -6.0688 -5.3121 -4.2914 -3.4185
-2.1246 -2.0766
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.1046 -8.9098 -7.5330 -5.8411 -5.3904 -5.0744 -4.4973 -3.9372
-3.0064 -1.8457
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8568 -8.6654 -8.6654 -6.5108 -4.8370 -4.2753 -4.2752 -2.9617
-2.7727 -2.7726
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3632 -9.6289 -8.1790 -7.4569 -4.3652 -3.8449 -3.6672 -3.2623
-2.4628 -2.3069
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3632 -9.6289 -8.1790 -7.4569 -4.3652 -3.8448 -3.6672 -3.2626
-2.4627 -2.3067
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8568 -8.6654 -8.6654 -6.5108 -4.8370 -4.2752 -4.2752 -2.9617
-2.7725 -2.7724
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.1046 -8.9098 -7.5330 -5.8411 -5.3904 -5.0744 -4.4973 -3.9372
-3.0064 -1.8457
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6103 -9.8749 -7.0473 -6.3276 -5.3896 -4.7336 -4.6019 -3.9029
-2.6623 -1.3875
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.3632 -9.6289 -8.1790 -7.4569 -4.3652 -3.8448 -3.6672 -3.2623
-2.4624 -2.3069
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.8711 -9.1394 -9.1394 -8.4114 -3.8942 -3.1982 -3.1982 -2.5046
-2.1147 -2.0504
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.8711 -9.1394 -9.1394 -8.4114 -3.8942 -3.1982 -3.1982 -2.5042
-2.1147 -2.0499
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.3632 -9.6289 -8.1790 -7.4569 -4.3652 -3.8449 -3.6672 -3.2626
-2.4627 -2.3068
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6103 -9.8749 -7.0473 -6.3276 -5.3896 -4.7336 -4.6019 -3.9029
-2.6623 -1.3875
the Fermi energy is -4.2515 ev
! total energy = -49.51665947 Ry
Harris-Foulkes estimate = -49.51665955 Ry
estimated scf accuracy < 0.00000071 Ry
The total energy is the sum of the following terms:
one-electron contribution = -320.16789804 Ry
hartree contribution = 160.63877064 Ry
xc contribution = -39.21942140 Ry
ewald contribution = 149.23211567 Ry
smearing contrib. (-TS) = -0.00022634 Ry
pot.stat. contrib. (-muN) = -0.00000000 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000048 -0.00000481 0.00001405
atom 2 type 1 force = -0.00000103 0.00000067 0.00000854
atom 3 type 1 force = -0.00000394 0.00000747 0.00001310
atom 4 type 1 force = 0.00000545 -0.00000334 0.00001538
Total force = 0.000029 Total SCF correction = 0.000014
SCF correction compared to forces is large: reduce conv_thr to get better values
BFGS Geometry Optimization
FCP Optimisation: Force acting on FCP = -0.036856 Ry
new conv_thr = 0.0000000100 Ry
ATOMIC_POSITIONS (angstrom)
Al 0.000000000 0.000000000 0.000000000
Al 2.863450038 0.000000000 0.000000000
Al 0.000000000 2.863450038 0.000000000
Al 2.863450038 2.863450038 0.000000000
Writing output data file Al001_bc3_vm05.save
Check: negative starting charge= -0.000169
NEW-OLD atomic charge density approx. for the potential
Check: negative/imaginary core charge= -0.000012 0.000000
Check: negative starting charge= -0.000169
extrapolated charge 12.00000, renormalised to 11.98485
total cpu time spent up to now is 8.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.91E-09, avg # of iterations = 9.8
total cpu time spent up to now is 10.3 secs
total energy = -49.51644159 Ry
Harris-Foulkes estimate = -49.12074837 Ry
estimated scf accuracy < 0.00000741 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.18E-08, avg # of iterations = 10.6
total cpu time spent up to now is 11.8 secs
total energy = -49.51715301 Ry
Harris-Foulkes estimate = -49.51714391 Ry
estimated scf accuracy < 0.00056308 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.18E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.3 secs
total energy = -49.51731561 Ry
Harris-Foulkes estimate = -49.51715590 Ry
estimated scf accuracy < 0.00058414 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.18E-08, avg # of iterations = 7.0
total cpu time spent up to now is 13.2 secs
total energy = -49.51775388 Ry
Harris-Foulkes estimate = -49.51739879 Ry
estimated scf accuracy < 0.00134893 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.18E-08, avg # of iterations = 8.3
total cpu time spent up to now is 14.4 secs
total energy = -49.51685229 Ry
Harris-Foulkes estimate = -49.51790672 Ry
estimated scf accuracy < 0.00281724 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.18E-08, avg # of iterations = 12.4
total cpu time spent up to now is 15.9 secs
total energy = -49.51696782 Ry
Harris-Foulkes estimate = -49.51696187 Ry
estimated scf accuracy < 0.00017871 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.18E-08, avg # of iterations = 1.0
total cpu time spent up to now is 16.4 secs
total energy = -49.51695675 Ry
Harris-Foulkes estimate = -49.51697159 Ry
estimated scf accuracy < 0.00018964 Ry
iteration # 8 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.18E-08, avg # of iterations = 1.0
total cpu time spent up to now is 16.9 secs
total energy = -49.51691830 Ry
Harris-Foulkes estimate = -49.51694729 Ry
estimated scf accuracy < 0.00015675 Ry
iteration # 9 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.18E-08, avg # of iterations = 4.0
total cpu time spent up to now is 17.7 secs
total energy = -49.51686942 Ry
Harris-Foulkes estimate = -49.51690712 Ry
estimated scf accuracy < 0.00005979 Ry
iteration # 10 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.18E-08, avg # of iterations = 5.3
total cpu time spent up to now is 18.6 secs
total energy = -49.51684382 Ry
Harris-Foulkes estimate = -49.51684379 Ry
estimated scf accuracy < 0.00000082 Ry
iteration # 11 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.80E-09, avg # of iterations = 8.7
total cpu time spent up to now is 19.8 secs
total energy = -49.51682993 Ry
Harris-Foulkes estimate = -49.51683052 Ry
estimated scf accuracy < 0.00001720 Ry
iteration # 12 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.80E-09, avg # of iterations = 1.0
total cpu time spent up to now is 20.4 secs
total energy = -49.51682871 Ry
Harris-Foulkes estimate = -49.51682912 Ry
estimated scf accuracy < 0.00001777 Ry
iteration # 13 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.80E-09, avg # of iterations = 1.3
total cpu time spent up to now is 20.9 secs
total energy = -49.51683439 Ry
Harris-Foulkes estimate = -49.51683461 Ry
estimated scf accuracy < 0.00001196 Ry
iteration # 14 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.80E-09, avg # of iterations = 5.3
total cpu time spent up to now is 21.8 secs
total energy = -49.51685100 Ry
Harris-Foulkes estimate = -49.51684378 Ry
estimated scf accuracy < 0.00000145 Ry
iteration # 15 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.80E-09, avg # of iterations = 8.2
total cpu time spent up to now is 22.9 secs
total energy = -49.51686522 Ry
Harris-Foulkes estimate = -49.51688077 Ry
estimated scf accuracy < 0.00001896 Ry
iteration # 16 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.80E-09, avg # of iterations = 6.3
total cpu time spent up to now is 23.9 secs
total energy = -49.51685143 Ry
Harris-Foulkes estimate = -49.51685146 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 17 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.96E-10, avg # of iterations = 5.4
total cpu time spent up to now is 24.7 secs
total energy = -49.51685205 Ry
Harris-Foulkes estimate = -49.51685121 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 18 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.18E-10, avg # of iterations = 1.0
total cpu time spent up to now is 25.3 secs
total energy = -49.51685343 Ry
Harris-Foulkes estimate = -49.51685266 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 19 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.18E-10, avg # of iterations = 1.1
total cpu time spent up to now is 25.8 secs
total energy = -49.51685188 Ry
Harris-Foulkes estimate = -49.51685180 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 20 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.42E-11, avg # of iterations = 6.2
total cpu time spent up to now is 26.9 secs
total energy = -49.51685063 Ry
Harris-Foulkes estimate = -49.51685095 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 21 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.42E-11, avg # of iterations = 4.9
total cpu time spent up to now is 27.7 secs
total energy = -49.51684865 Ry
Harris-Foulkes estimate = -49.51685030 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 22 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.42E-11, avg # of iterations = 7.1
total cpu time spent up to now is 28.6 secs
total energy = -49.51684750 Ry
Harris-Foulkes estimate = -49.51684696 Ry
estimated scf accuracy < 0.00000054 Ry
iteration # 23 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.42E-11, avg # of iterations = 7.3
total cpu time spent up to now is 29.7 secs
total energy = -49.51684871 Ry
Harris-Foulkes estimate = -49.51685010 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 24 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.42E-11, avg # of iterations = 1.6
total cpu time spent up to now is 30.2 secs
total energy = -49.51684935 Ry
Harris-Foulkes estimate = -49.51684934 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 25 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.42E-11, avg # of iterations = 1.0
total cpu time spent up to now is 30.7 secs
total energy = -49.51684915 Ry
Harris-Foulkes estimate = -49.51684876 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 26 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.42E-11, avg # of iterations = 1.0
total cpu time spent up to now is 31.2 secs
total energy = -49.51684949 Ry
Harris-Foulkes estimate = -49.51684912 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 27 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.42E-11, avg # of iterations = 4.6
total cpu time spent up to now is 32.1 secs
total energy = -49.51685089 Ry
Harris-Foulkes estimate = -49.51685086 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 28 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.42E-11, avg # of iterations = 1.0
total cpu time spent up to now is 32.6 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.6981 -8.1227 -8.1227 -6.4143 -6.4143 -5.6485 -4.6371 -3.7645
-2.4704 -2.4150
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.4500 -9.2552 -7.8785 -6.1865 -5.7360 -5.4109 -4.8428 -4.2829
-3.3443 -2.1842
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.9557 -10.2203 -7.3928 -6.6731 -5.7351 -5.0792 -4.9385 -4.2399
-3.0080 -1.7262
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.9557 -10.2203 -7.3928 -6.6731 -5.7351 -5.0792 -4.9385 -4.2399
-3.0080 -1.7262
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.4500 -9.2552 -7.8785 -6.1865 -5.7360 -5.4109 -4.8428 -4.2829
-3.3443 -2.1842
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.6981 -8.1227 -8.1227 -6.4143 -6.4143 -5.6485 -4.6371 -3.7645
-2.4704 -2.4150
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.4500 -9.2552 -7.8785 -6.1865 -5.7360 -5.4109 -4.8428 -4.2829
-3.3443 -2.1842
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-11.2022 -9.0109 -9.0109 -6.8563 -5.1736 -4.6208 -4.6208 -3.3079
-3.1104 -3.1104
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.7086 -9.9743 -8.5245 -7.8024 -4.7020 -4.1908 -4.0043 -3.6084
-2.8084 -2.6448
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.7086 -9.9743 -8.5245 -7.8024 -4.7020 -4.1908 -4.0043 -3.6085
-2.8084 -2.6448
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-11.2022 -9.0109 -9.0109 -6.8563 -5.1736 -4.6208 -4.6208 -3.3079
-3.1104 -3.1104
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.4500 -9.2552 -7.8785 -6.1865 -5.7360 -5.4109 -4.8428 -4.2829
-3.3443 -2.1842
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.9557 -10.2203 -7.3928 -6.6731 -5.7351 -5.0792 -4.9385 -4.2399
-3.0080 -1.7262
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.7086 -9.9743 -8.5245 -7.8024 -4.7020 -4.1908 -4.0043 -3.6084
-2.8084 -2.6448
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-10.2166 -9.4848 -9.4848 -8.7568 -4.2311 -3.5354 -3.5354 -2.8422
-2.4605 -2.3967
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-10.2166 -9.4848 -9.4848 -8.7568 -4.2311 -3.5354 -3.5354 -2.8420
-2.4605 -2.3966
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.7086 -9.9743 -8.5245 -7.8024 -4.7020 -4.1908 -4.0043 -3.6085
-2.8084 -2.6448
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.9557 -10.2203 -7.3928 -6.6731 -5.7351 -5.0792 -4.9385 -4.2399
-3.0080 -1.7262
the Fermi energy is -4.5983 ev
! total energy = -49.51685057 Ry
Harris-Foulkes estimate = -49.51685059 Ry
estimated scf accuracy < 1.0E-08 Ry
The total energy is the sum of the following terms:
one-electron contribution = -319.87030802 Ry
hartree contribution = 160.34207794 Ry
xc contribution = -39.21534735 Ry
ewald contribution = 149.23211567 Ry
smearing contrib. (-TS) = -0.00026937 Ry
pot.stat. contrib. (-muN) = -0.00511943 Ry
convergence has been achieved in 28 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000003 0.00000000 -0.00001041
atom 2 type 1 force = -0.00000003 0.00000001 -0.00001049
atom 3 type 1 force = -0.00000010 -0.00000002 -0.00001046
atom 4 type 1 force = 0.00000009 0.00000000 -0.00001041
Total force = 0.000021 Total SCF correction = 0.000161
SCF correction compared to forces is large: reduce conv_thr to get better values
BFGS Geometry Optimization
FCP Optimisation: Force acting on FCP = -0.011372 Ry
new conv_thr = 0.0000000100 Ry
ATOMIC_POSITIONS (angstrom)
Al 0.000000000 0.000000000 0.000000000
Al 2.863450038 0.000000000 0.000000000
Al 0.000000000 2.863450038 0.000000000
Al 2.863450038 2.863450038 0.000000000
Writing output data file Al001_bc3_vm05.save
Check: negative starting charge= -0.000169
NEW-OLD atomic charge density approx. for the potential
Check: negative/imaginary core charge= -0.000012 0.000000
Check: negative starting charge= -0.000169
extrapolated charge 11.98485, renormalised to 11.98018
total cpu time spent up to now is 33.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.68E-10, avg # of iterations = 2.7
total cpu time spent up to now is 34.1 secs
total energy = -49.51682523 Ry
Harris-Foulkes estimate = -49.39475486 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.76E-10, avg # of iterations = 15.2
total cpu time spent up to now is 35.8 secs
total energy = -49.51704982 Ry
Harris-Foulkes estimate = -49.51705137 Ry
estimated scf accuracy < 0.00005370 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.76E-10, avg # of iterations = 1.0
total cpu time spent up to now is 36.3 secs
total energy = -49.51705544 Ry
Harris-Foulkes estimate = -49.51704796 Ry
estimated scf accuracy < 0.00005053 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.76E-10, avg # of iterations = 6.8
total cpu time spent up to now is 37.3 secs
total energy = -49.51706379 Ry
Harris-Foulkes estimate = -49.51706568 Ry
estimated scf accuracy < 0.00007819 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.76E-10, avg # of iterations = 3.0
total cpu time spent up to now is 37.9 secs
total energy = -49.51705352 Ry
Harris-Foulkes estimate = -49.51706295 Ry
estimated scf accuracy < 0.00007242 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.76E-10, avg # of iterations = 7.3
total cpu time spent up to now is 38.9 secs
total energy = -49.51703735 Ry
Harris-Foulkes estimate = -49.51704109 Ry
estimated scf accuracy < 0.00004308 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.76E-10, avg # of iterations = 5.7
total cpu time spent up to now is 39.8 secs
total energy = -49.51702833 Ry
Harris-Foulkes estimate = -49.51703173 Ry
estimated scf accuracy < 0.00003146 Ry
iteration # 8 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.76E-10, avg # of iterations = 5.3
total cpu time spent up to now is 40.7 secs
total energy = -49.51702397 Ry
Harris-Foulkes estimate = -49.51702213 Ry
estimated scf accuracy < 0.00002146 Ry
iteration # 9 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.76E-10, avg # of iterations = 3.7
total cpu time spent up to now is 41.3 secs
total energy = -49.51702328 Ry
Harris-Foulkes estimate = -49.51702793 Ry
estimated scf accuracy < 0.00002584 Ry
iteration # 10 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.76E-10, avg # of iterations = 6.8
total cpu time spent up to now is 42.4 secs
total energy = -49.51700495 Ry
Harris-Foulkes estimate = -49.51701410 Ry
estimated scf accuracy < 0.00001406 Ry
iteration # 11 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.76E-10, avg # of iterations = 11.3
total cpu time spent up to now is 43.7 secs
total energy = -49.51698254 Ry
Harris-Foulkes estimate = -49.51698230 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 12 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.89E-10, avg # of iterations = 4.9
total cpu time spent up to now is 44.5 secs
total energy = -49.51698597 Ry
Harris-Foulkes estimate = -49.51698553 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 13 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.32E-10, avg # of iterations = 5.2
total cpu time spent up to now is 45.3 secs
total energy = -49.51698733 Ry
Harris-Foulkes estimate = -49.51698700 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 14 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.32E-10, avg # of iterations = 1.0
total cpu time spent up to now is 45.8 secs
total energy = -49.51698769 Ry
Harris-Foulkes estimate = -49.51698708 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 15 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.32E-10, avg # of iterations = 3.5
total cpu time spent up to now is 46.6 secs
total energy = -49.51698633 Ry
Harris-Foulkes estimate = -49.51698647 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 16 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.49E-10, avg # of iterations = 1.0
total cpu time spent up to now is 47.1 secs
total energy = -49.51698658 Ry
Harris-Foulkes estimate = -49.51698709 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 17 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.49E-10, avg # of iterations = 1.0
total cpu time spent up to now is 47.6 secs
total energy = -49.51698658 Ry
Harris-Foulkes estimate = -49.51698657 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 18 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.49E-10, avg # of iterations = 1.0
total cpu time spent up to now is 48.1 secs
total energy = -49.51698618 Ry
Harris-Foulkes estimate = -49.51698613 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 19 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.49E-10, avg # of iterations = 1.0
total cpu time spent up to now is 48.6 secs
total energy = -49.51698551 Ry
Harris-Foulkes estimate = -49.51698586 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 20 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.31E-10, avg # of iterations = 1.0
total cpu time spent up to now is 49.1 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.8052 -8.2297 -8.2297 -6.5214 -6.5214 -5.7525 -4.7442 -3.8718
-2.5774 -2.5195
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.5570 -9.3623 -7.9856 -6.2937 -5.8431 -5.5149 -4.9499 -4.3901
-3.4486 -2.2888
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-11.0628 -10.3274 -7.4999 -6.7802 -5.8423 -5.1864 -5.0426 -4.3440
-3.1152 -1.8308
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-11.0628 -10.3274 -7.4999 -6.7802 -5.8423 -5.1864 -5.0426 -4.3440
-3.1152 -1.8308
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.5570 -9.3623 -7.9856 -6.2937 -5.8431 -5.5149 -4.9499 -4.3901
-3.4486 -2.2888
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.8052 -8.2297 -8.2297 -6.5214 -6.5214 -5.7525 -4.7442 -3.8718
-2.5774 -2.5195
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.5570 -9.3623 -7.9856 -6.2937 -5.8431 -5.5149 -4.9499 -4.3901
-3.4486 -2.2888
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-11.3093 -9.1180 -9.1180 -6.9634 -5.2776 -4.7280 -4.7280 -3.4152
-3.2147 -3.2147
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.8157 -10.0814 -8.6316 -7.9095 -4.8060 -4.2980 -4.1084 -3.7157
-2.9156 -2.7492
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.8157 -10.0814 -8.6316 -7.9095 -4.8060 -4.2980 -4.1084 -3.7157
-2.9156 -2.7492
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-11.3093 -9.1180 -9.1180 -6.9634 -5.2776 -4.7280 -4.7280 -3.4152
-3.2147 -3.2147
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.5570 -9.3623 -7.9856 -6.2937 -5.8431 -5.5149 -4.9499 -4.3901
-3.4486 -2.2888
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-11.0628 -10.3274 -7.4999 -6.7802 -5.8423 -5.1864 -5.0426 -4.3440
-3.1152 -1.8308
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.8157 -10.0814 -8.6316 -7.9095 -4.8060 -4.2980 -4.1084 -3.7157
-2.9156 -2.7492
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-10.3237 -9.5919 -9.5919 -8.8639 -4.3352 -3.6396 -3.6396 -2.9465
-2.5678 -2.5040
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-10.3237 -9.5919 -9.5919 -8.8639 -4.3352 -3.6396 -3.6396 -2.9463
-2.5678 -2.5040
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.8157 -10.0814 -8.6316 -7.9095 -4.8060 -4.2980 -4.1084 -3.7157
-2.9156 -2.7492
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-11.0628 -10.3274 -7.4999 -6.7802 -5.8423 -5.1864 -5.0426 -4.3440
-3.1152 -1.8308
the Fermi energy is -4.7056 ev
! total energy = -49.51698476 Ry
Harris-Foulkes estimate = -49.51698478 Ry
estimated scf accuracy < 5.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -319.77550883 Ry
hartree contribution = 160.24719107 Ry
xc contribution = -39.21364294 Ry
ewald contribution = 149.23211567 Ry
smearing contrib. (-TS) = -0.00028418 Ry
pot.stat. contrib. (-muN) = -0.00685555 Ry
convergence has been achieved in 20 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000004 0.00000005 -0.00002002
atom 2 type 1 force = 0.00000004 -0.00000007 -0.00002018
atom 3 type 1 force = -0.00000007 -0.00000004 -0.00002028
atom 4 type 1 force = 0.00000008 0.00000005 -0.00002009
Total force = 0.000040 Total SCF correction = 0.000119
SCF correction compared to forces is large: reduce conv_thr to get better values
BFGS Geometry Optimization
FCP Optimisation: Force acting on FCP = -0.003481 Ry
new conv_thr = 0.0000000100 Ry
ATOMIC_POSITIONS (angstrom)
Al 0.000000000 0.000000000 0.000000000
Al 2.863450038 0.000000000 0.000000000
Al 0.000000000 2.863450038 0.000000000
Al 2.863450038 2.863450038 0.000000000
Writing output data file Al001_bc3_vm05.save
Check: negative starting charge= -0.000169
NEW-OLD atomic charge density approx. for the potential
Check: negative/imaginary core charge= -0.000012 0.000000
Check: negative starting charge= -0.000169
extrapolated charge 11.98018, renormalised to 11.97875
total cpu time spent up to now is 49.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.35E-10, avg # of iterations = 3.8
total cpu time spent up to now is 50.8 secs
total energy = -49.51698092 Ry
Harris-Foulkes estimate = -49.47961454 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.19E-09, avg # of iterations = 9.4
total cpu time spent up to now is 51.8 secs
total energy = -49.51705194 Ry
Harris-Foulkes estimate = -49.51705254 Ry
estimated scf accuracy < 0.00000577 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.19E-09, avg # of iterations = 1.0
total cpu time spent up to now is 52.4 secs
total energy = -49.51705085 Ry
Harris-Foulkes estimate = -49.51704969 Ry
estimated scf accuracy < 0.00000459 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.19E-09, avg # of iterations = 1.0
total cpu time spent up to now is 52.9 secs
total energy = -49.51705146 Ry
Harris-Foulkes estimate = -49.51705560 Ry
estimated scf accuracy < 0.00000680 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.19E-09, avg # of iterations = 8.0
total cpu time spent up to now is 53.9 secs
total energy = -49.51703433 Ry
Harris-Foulkes estimate = -49.51703504 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 15.2
total cpu time spent up to now is 55.5 secs
total energy = -49.51701346 Ry
Harris-Foulkes estimate = -49.51701419 Ry
estimated scf accuracy < 0.00001140 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 4.7
total cpu time spent up to now is 56.3 secs
total energy = -49.51701279 Ry
Harris-Foulkes estimate = -49.51701600 Ry
estimated scf accuracy < 0.00000968 Ry
iteration # 8 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 14.6
total cpu time spent up to now is 57.8 secs
total energy = -49.51703917 Ry
Harris-Foulkes estimate = -49.51703870 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 9 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 7.6
total cpu time spent up to now is 58.9 secs
total energy = -49.51704380 Ry
Harris-Foulkes estimate = -49.51704390 Ry
estimated scf accuracy < 0.00000167 Ry
iteration # 10 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 1.0
total cpu time spent up to now is 59.4 secs
total energy = -49.51704227 Ry
Harris-Foulkes estimate = -49.51704362 Ry
estimated scf accuracy < 0.00000161 Ry
iteration # 11 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 8.9
total cpu time spent up to now is 60.6 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.8381 -8.2626 -8.2626 -6.5543 -6.5543 -5.7844 -4.7772 -3.9048
-2.6102 -2.5517
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.5899 -9.3952 -8.0185 -6.3266 -5.8760 -5.5469 -4.9829 -4.4230
-3.4806 -2.3209
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-11.0957 -10.3603 -7.5328 -6.8131 -5.8752 -5.2193 -5.0745 -4.3760
-3.1481 -1.8629
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-11.0957 -10.3603 -7.5328 -6.8131 -5.8752 -5.2193 -5.0745 -4.3760
-3.1481 -1.8629
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.5899 -9.3952 -8.0185 -6.3266 -5.8760 -5.5469 -4.9829 -4.4230
-3.4806 -2.3209
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.8381 -8.2626 -8.2626 -6.5543 -6.5543 -5.7844 -4.7772 -3.9048
-2.6103 -2.5517
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.5899 -9.3952 -8.0185 -6.3266 -5.8760 -5.5469 -4.9829 -4.4230
-3.4806 -2.3209
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-11.3422 -9.1508 -9.1508 -6.9963 -5.3096 -4.7609 -4.7609 -3.4481
-3.2467 -3.2467
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.8486 -10.1143 -8.6645 -7.9424 -4.8380 -4.3309 -4.1404 -3.7486
-2.9485 -2.7812
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.8486 -10.1143 -8.6645 -7.9424 -4.8380 -4.3309 -4.1404 -3.7486
-2.9485 -2.7812
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-11.3422 -9.1508 -9.1508 -6.9963 -5.3096 -4.7609 -4.7609 -3.4481
-3.2467 -3.2467
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.5899 -9.3952 -8.0185 -6.3266 -5.8760 -5.5469 -4.9829 -4.4230
-3.4806 -2.3209
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-11.0957 -10.3603 -7.5328 -6.8131 -5.8752 -5.2193 -5.0745 -4.3760
-3.1481 -1.8629
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.8486 -10.1143 -8.6645 -7.9424 -4.8380 -4.3309 -4.1404 -3.7486
-2.9485 -2.7812
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-10.3566 -9.6248 -9.6248 -8.8968 -4.3672 -3.6716 -3.6716 -2.9785
-2.6007 -2.5370
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-10.3566 -9.6248 -9.6248 -8.8968 -4.3672 -3.6716 -3.6716 -2.9783
-2.6007 -2.5369
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.8486 -10.1143 -8.6645 -7.9424 -4.8380 -4.3309 -4.1404 -3.7486
-2.9485 -2.7812
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-11.0957 -10.3603 -7.5328 -6.8131 -5.8752 -5.2193 -5.0745 -4.3760
-3.1481 -1.8629
the Fermi energy is -4.7386 ev
! total energy = -49.51703338 Ry
Harris-Foulkes estimate = -49.51703393 Ry
estimated scf accuracy < 1.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -319.74537263 Ry
hartree contribution = 160.21704411 Ry
xc contribution = -39.21312976 Ry
ewald contribution = 149.23211567 Ry
smearing contrib. (-TS) = -0.00028883 Ry
pot.stat. contrib. (-muN) = -0.00740195 Ry
convergence has been achieved in 11 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000002 -0.00000189
atom 2 type 1 force = 0.00000001 -0.00000002 -0.00000197
atom 3 type 1 force = 0.00000001 0.00000000 -0.00000205
atom 4 type 1 force = -0.00000002 0.00000003 -0.00000188
Total force = 0.000004 Total SCF correction = 0.000040
SCF correction compared to forces is large: reduce conv_thr to get better values
BFGS Geometry Optimization
FCP Optimisation: Force acting on FCP = -0.001058 Ry
new conv_thr = 0.0000000100 Ry
ATOMIC_POSITIONS (angstrom)
Al 0.000000000 0.000000000 0.000000000
Al 2.863450038 0.000000000 0.000000000
Al 0.000000000 2.863450038 0.000000000
Al 2.863450038 2.863450038 0.000000000
Writing output data file Al001_bc3_vm05.save
Check: negative starting charge= -0.000169
NEW-OLD atomic charge density approx. for the potential
Check: negative/imaginary core charge= -0.000012 0.000000
Check: negative starting charge= -0.000169
extrapolated charge 11.97875, renormalised to 11.97831
total cpu time spent up to now is 60.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.63E-11, avg # of iterations = 5.0
total cpu time spent up to now is 62.3 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.8382 -8.2628 -8.2628 -6.5544 -6.5544 -5.7846 -4.7773 -3.9049
-2.6104 -2.5518
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.5901 -9.3953 -8.0186 -6.3267 -5.8761 -5.5470 -4.9830 -4.4231
-3.4808 -2.3211
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-11.0958 -10.3604 -7.5329 -6.8133 -5.8753 -5.2194 -5.0747 -4.3762
-3.1482 -1.8631
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-11.0958 -10.3604 -7.5329 -6.8133 -5.8753 -5.2194 -5.0747 -4.3762
-3.1482 -1.8631
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.5901 -9.3953 -8.0186 -6.3267 -5.8761 -5.5470 -4.9830 -4.4231
-3.4808 -2.3211
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.8382 -8.2628 -8.2628 -6.5544 -6.5544 -5.7846 -4.7773 -3.9049
-2.6104 -2.5518
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.5901 -9.3953 -8.0186 -6.3267 -5.8761 -5.5470 -4.9830 -4.4231
-3.4808 -2.3211
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-11.3423 -9.1510 -9.1510 -6.9965 -5.3097 -4.7610 -4.7610 -3.4483
-3.2469 -3.2469
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.8487 -10.1144 -8.6646 -7.9425 -4.8382 -4.3310 -4.1406 -3.7487
-2.9487 -2.7814
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.8487 -10.1144 -8.6646 -7.9425 -4.8382 -4.3310 -4.1406 -3.7487
-2.9487 -2.7814
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-11.3423 -9.1510 -9.1510 -6.9965 -5.3097 -4.7610 -4.7610 -3.4483
-3.2469 -3.2469
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.5901 -9.3953 -8.0186 -6.3267 -5.8761 -5.5470 -4.9830 -4.4231
-3.4808 -2.3211
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-11.0958 -10.3604 -7.5329 -6.8133 -5.8753 -5.2194 -5.0747 -4.3762
-3.1482 -1.8631
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.8487 -10.1144 -8.6646 -7.9425 -4.8382 -4.3310 -4.1406 -3.7487
-2.9487 -2.7814
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-10.3567 -9.6249 -9.6249 -8.8969 -4.3674 -3.6718 -3.6718 -2.9787
-2.6008 -2.5371
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-10.3567 -9.6249 -9.6249 -8.8969 -4.3674 -3.6718 -3.6718 -2.9785
-2.6008 -2.5371
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.8487 -10.1144 -8.6646 -7.9425 -4.8382 -4.3310 -4.1406 -3.7487
-2.9487 -2.7814
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-11.0958 -10.3604 -7.5329 -6.8133 -5.8753 -5.2194 -5.0747 -4.3762
-3.1482 -1.8631
the Fermi energy is -4.7389 ev
! total energy = -49.51703377 Ry
Harris-Foulkes estimate = -49.50568245 Ry
estimated scf accuracy < 4.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -319.73460615 Ry
hartree contribution = 160.20615572 Ry
xc contribution = -39.21285562 Ry
ewald contribution = 149.23211567 Ry
smearing contrib. (-TS) = -0.00028961 Ry
pot.stat. contrib. (-muN) = -0.00755377 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000002 0.00000001 0.00000035
atom 2 type 1 force = 0.00000002 -0.00000002 0.00000041
atom 3 type 1 force = -0.00000001 -0.00000001 0.00000035
atom 4 type 1 force = 0.00000001 0.00000001 0.00000037
Total force = 0.000001 Total SCF correction = 0.000173
SCF correction compared to forces is large: reduce conv_thr to get better values
BFGS Geometry Optimization
FCP Optimisation: Force acting on FCP = -0.001038 Ry
new conv_thr = 0.0000000100 Ry
ATOMIC_POSITIONS (angstrom)
Al 0.000000000 0.000000000 0.000000000
Al 2.863450038 0.000000000 0.000000000
Al 0.000000000 2.863450038 0.000000000
Al 2.863450038 2.863450038 0.000000000
Writing output data file Al001_bc3_vm05.save
Check: negative starting charge= -0.000169
NEW-OLD atomic charge density approx. for the potential
Check: negative/imaginary core charge= -0.000012 0.000000
Check: negative starting charge= -0.000169
extrapolated charge 11.97831, renormalised to 11.97789
total cpu time spent up to now is 62.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.13E-09, avg # of iterations = 1.8
total cpu time spent up to now is 63.8 secs
total energy = -49.51705336 Ry
Harris-Foulkes estimate = -49.50591622 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.14E-09, avg # of iterations = 4.6
total cpu time spent up to now is 64.4 secs
total energy = -49.51707213 Ry
Harris-Foulkes estimate = -49.51707115 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.14E-09, avg # of iterations = 7.0
total cpu time spent up to now is 65.4 secs
total energy = -49.51708317 Ry
Harris-Foulkes estimate = -49.51708401 Ry
estimated scf accuracy < 0.00000560 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.14E-09, avg # of iterations = 4.2
total cpu time spent up to now is 66.1 secs
total energy = -49.51707720 Ry
Harris-Foulkes estimate = -49.51707922 Ry
estimated scf accuracy < 0.00000363 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.14E-09, avg # of iterations = 6.1
total cpu time spent up to now is 67.0 secs
total energy = -49.51706645 Ry
Harris-Foulkes estimate = -49.51706732 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.47E-10, avg # of iterations = 5.8
total cpu time spent up to now is 67.9 secs
total energy = -49.51706226 Ry
Harris-Foulkes estimate = -49.51706229 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.47E-10, avg # of iterations = 1.0
total cpu time spent up to now is 68.4 secs
total energy = -49.51706116 Ry
Harris-Foulkes estimate = -49.51706098 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 8 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.47E-10, avg # of iterations = 1.0
total cpu time spent up to now is 68.9 secs
total energy = -49.51706330 Ry
Harris-Foulkes estimate = -49.51706314 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 9 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.47E-10, avg # of iterations = 1.4
total cpu time spent up to now is 69.4 secs
total energy = -49.51706442 Ry
Harris-Foulkes estimate = -49.51706432 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 10 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.60E-10, avg # of iterations = 3.8
total cpu time spent up to now is 70.1 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.8580 -8.2826 -8.2826 -6.5742 -6.5742 -5.8038 -4.7971 -3.9247
-2.6302 -2.5711
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.6098 -9.4151 -8.0384 -6.3465 -5.8959 -5.5662 -5.0028 -4.4430
-3.5000 -2.3404
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-11.1156 -10.3802 -7.5527 -6.8330 -5.8951 -5.2392 -5.0939 -4.3954
-3.1680 -1.8824
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-11.1156 -10.3802 -7.5527 -6.8330 -5.8951 -5.2392 -5.0939 -4.3954
-3.1680 -1.8824
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.6098 -9.4151 -8.0384 -6.3465 -5.8959 -5.5662 -5.0028 -4.4430
-3.5000 -2.3404
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.8580 -8.2826 -8.2826 -6.5742 -6.5742 -5.8038 -4.7971 -3.9247
-2.6302 -2.5711
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.6098 -9.4151 -8.0384 -6.3465 -5.8959 -5.5662 -5.0028 -4.4430
-3.5000 -2.3404
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-11.3621 -9.1708 -9.1708 -7.0163 -5.3289 -4.7808 -4.7808 -3.4681
-3.2661 -3.2661
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.8685 -10.1342 -8.6844 -7.9623 -4.8574 -4.3508 -4.1598 -3.7685
-2.9685 -2.8006
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.8685 -10.1342 -8.6844 -7.9623 -4.8574 -4.3508 -4.1598 -3.7685
-2.9685 -2.8006
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-11.3621 -9.1708 -9.1708 -7.0163 -5.3289 -4.7808 -4.7808 -3.4681
-3.2661 -3.2661
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.6098 -9.4151 -8.0384 -6.3465 -5.8959 -5.5662 -5.0028 -4.4430
-3.5000 -2.3404
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-11.1156 -10.3802 -7.5527 -6.8330 -5.8951 -5.2392 -5.0939 -4.3954
-3.1680 -1.8824
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.8685 -10.1342 -8.6844 -7.9623 -4.8574 -4.3508 -4.1598 -3.7685
-2.9685 -2.8006
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-10.3765 -9.6447 -9.6447 -8.9167 -4.3866 -3.6910 -3.6910 -2.9979
-2.6206 -2.5570
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-10.3765 -9.6447 -9.6447 -8.9167 -4.3866 -3.6910 -3.6910 -2.9978
-2.6206 -2.5569
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.8685 -10.1342 -8.6844 -7.9623 -4.8574 -4.3508 -4.1598 -3.7685
-2.9685 -2.8006
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-11.1156 -10.3802 -7.5527 -6.8330 -5.8951 -5.2392 -5.0939 -4.3954
-3.1680 -1.8824
the Fermi energy is -4.7586 ev
! total energy = -49.51706486 Ry
Harris-Foulkes estimate = -49.51706460 Ry
estimated scf accuracy < 2.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -319.72736441 Ry
hartree contribution = 160.19902559 Ry
xc contribution = -39.21281574 Ry
ewald contribution = 149.23211567 Ry
smearing contrib. (-TS) = -0.00029162 Ry
pot.stat. contrib. (-muN) = -0.00773435 Ry
convergence has been achieved in 10 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000002 0.00000011 0.00000777
atom 2 type 1 force = -0.00000002 0.00000002 0.00000805
atom 3 type 1 force = 0.00000003 -0.00000012 0.00000797
atom 4 type 1 force = -0.00000004 -0.00000001 0.00000775
Total force = 0.000016 Total SCF correction = 0.000085
SCF correction compared to forces is large: reduce conv_thr to get better values
BFGS Geometry Optimization
FCP Optimisation: Force acting on FCP = 0.000411 Ry
bfgs converged in 1 scf cycles and 0 bfgs steps
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
End of BFGS Geometry Optimization
Final energy = -49.5170648647 Ry
FCP Optimisation : converged ( criteria force < 1.0E-03 )
FCP Optimisation : tot_charge = 0.022114
Begin final coordinates
ATOMIC_POSITIONS (angstrom)
Al 0.000000000 0.000000000 0.000000000
Al 2.863450038 0.000000000 0.000000000
Al 0.000000000 2.863450038 0.000000000
Al 2.863450038 2.863450038 0.000000000
End final coordinates
Writing output data file Al001_bc3_vm05.save
init_run : 0.53s CPU 0.63s WALL ( 1 calls)
electrons : 58.51s CPU 67.61s WALL ( 6 calls)
update_pot : 0.50s CPU 0.54s WALL ( 5 calls)
forces : 0.83s CPU 1.35s WALL ( 6 calls)
Called by init_run:
wfcinit : 0.40s CPU 0.45s WALL ( 1 calls)
potinit : 0.04s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 50.10s CPU 57.00s WALL ( 83 calls)
sum_band : 6.57s CPU 8.19s WALL ( 83 calls)
v_of_rho : 1.30s CPU 1.79s WALL ( 83 calls)
newd : 0.35s CPU 0.40s WALL ( 83 calls)
mix_rho : 0.21s CPU 0.23s WALL ( 83 calls)
Called by c_bands:
init_us_2 : 0.65s CPU 1.02s WALL ( 3114 calls)
cegterg : 49.22s CPU 55.89s WALL ( 1494 calls)
Called by sum_band:
sum_band:bec : 0.03s CPU 0.12s WALL ( 1494 calls)
addusdens : 0.35s CPU 0.38s WALL ( 83 calls)
Called by *egterg:
h_psi : 37.15s CPU 45.49s WALL ( 8376 calls)
s_psi : 1.20s CPU 0.74s WALL ( 8376 calls)
g_psi : 0.22s CPU 0.26s WALL ( 6864 calls)
cdiaghg : 2.10s CPU 2.20s WALL ( 8160 calls)
Called by h_psi:
h_psi:pot : 36.87s CPU 45.16s WALL ( 8376 calls)
h_psi:calbec : 1.43s CPU 1.46s WALL ( 8376 calls)
vloc_psi : 34.16s CPU 42.68s WALL ( 8376 calls)
add_vuspsi : 1.26s CPU 0.98s WALL ( 8376 calls)
General routines
calbec : 1.94s CPU 1.98s WALL ( 10302 calls)
fft : 0.83s CPU 0.92s WALL ( 1174 calls)
fftw : 36.04s CPU 44.34s WALL ( 110698 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
Parallel routines
fft_scatter : 12.73s CPU 13.18s WALL ( 111872 calls)
PWSCF : 1m 0.58s CPU 1m10.43s WALL
This run was terminated on: 23:10: 0 21Aug2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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