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Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 7:31
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 = -3.7526 eV
= -0.2758 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 0.5 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 2.6 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 3.1 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 3.7 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 5.5 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 6.4 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 7.2 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 7.7 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 = 0.036673 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_vp05.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 12.01507
total cpu time spent up to now is 8.1 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
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 2.19E-10, avg # of iterations = 18.2
total cpu time spent up to now is 11.1 secs
total energy = -49.51640506 Ry
Harris-Foulkes estimate = -49.91064438 Ry
estimated scf accuracy < 0.00000358 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.98E-08, avg # of iterations = 11.9
total cpu time spent up to now is 12.6 secs
total energy = -49.51711739 Ry
Harris-Foulkes estimate = -49.51712672 Ry
estimated scf accuracy < 0.00055597 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.98E-08, avg # of iterations = 1.0
total cpu time spent up to now is 13.2 secs
total energy = -49.51697394 Ry
Harris-Foulkes estimate = -49.51711463 Ry
estimated scf accuracy < 0.00053620 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.98E-08, avg # of iterations = 8.3
total cpu time spent up to now is 14.2 secs
total energy = -49.51700231 Ry
Harris-Foulkes estimate = -49.51695739 Ry
estimated scf accuracy < 0.00010541 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.98E-08, avg # of iterations = 6.2
total cpu time spent up to now is 15.1 secs
total energy = -49.51685520 Ry
Harris-Foulkes estimate = -49.51704141 Ry
estimated scf accuracy < 0.00033204 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.98E-08, avg # of iterations = 11.9
total cpu time spent up to now is 16.5 secs
total energy = -49.51689728 Ry
Harris-Foulkes estimate = -49.51686449 Ry
estimated scf accuracy < 0.00005580 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.98E-08, avg # of iterations = 6.4
total cpu time spent up to now is 17.4 secs
total energy = -49.51679264 Ry
Harris-Foulkes estimate = -49.51687405 Ry
estimated scf accuracy < 0.00019867 Ry
iteration # 8 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.98E-08, avg # of iterations = 7.6
total cpu time spent up to now is 18.4 secs
total energy = -49.51685924 Ry
Harris-Foulkes estimate = -49.51686693 Ry
estimated scf accuracy < 0.00001433 Ry
iteration # 9 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.98E-08, avg # of iterations = 3.8
total cpu time spent up to now is 19.1 secs
total energy = -49.51686739 Ry
Harris-Foulkes estimate = -49.51687234 Ry
estimated scf accuracy < 0.00000392 Ry
iteration # 10 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.98E-08, avg # of iterations = 4.4
total cpu time spent up to now is 19.8 secs
total energy = -49.51687993 Ry
Harris-Foulkes estimate = -49.51687975 Ry
estimated scf accuracy < 0.00000098 Ry
iteration # 11 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.17E-09, avg # of iterations = 2.6
total cpu time spent up to now is 20.4 secs
total energy = -49.51687790 Ry
Harris-Foulkes estimate = -49.51687767 Ry
estimated scf accuracy < 0.00000050 Ry
iteration # 12 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.13E-09, avg # of iterations = 2.7
total cpu time spent up to now is 21.1 secs
total energy = -49.51687735 Ry
Harris-Foulkes estimate = -49.51687728 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 13 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.96E-09, avg # of iterations = 1.6
total cpu time spent up to now is 21.6 secs
total energy = -49.51687720 Ry
Harris-Foulkes estimate = -49.51687734 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 14 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.69E-09, avg # of iterations = 1.0
total cpu time spent up to now is 22.1 secs
total energy = -49.51687732 Ry
Harris-Foulkes estimate = -49.51687731 Ry
estimated scf accuracy < 0.00000035 Ry
iteration # 15 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.69E-09, avg # of iterations = 1.0
total cpu time spent up to now is 22.6 secs
total energy = -49.51687677 Ry
Harris-Foulkes estimate = -49.51687665 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 16 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.21E-09, avg # of iterations = 1.0
total cpu time spent up to now is 23.2 secs
total energy = -49.51687661 Ry
Harris-Foulkes estimate = -49.51687666 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 17 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.17E-09, avg # of iterations = 1.0
total cpu time spent up to now is 23.7 secs
total energy = -49.51687670 Ry
Harris-Foulkes estimate = -49.51687665 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 18 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.98E-09, avg # of iterations = 2.4
total cpu time spent up to now is 24.2 secs
total energy = -49.51687565 Ry
Harris-Foulkes estimate = -49.51687565 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 19 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.99E-11, avg # of iterations = 8.5
total cpu time spent up to now is 25.4 secs
total energy = -49.51687510 Ry
Harris-Foulkes estimate = -49.51687507 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 20 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.99E-11, avg # of iterations = 1.8
total cpu time spent up to now is 25.9 secs
total energy = -49.51687567 Ry
Harris-Foulkes estimate = -49.51687566 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 21 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.99E-11, avg # of iterations = 1.5
total cpu time spent up to now is 26.5 secs
total energy = -49.51687518 Ry
Harris-Foulkes estimate = -49.51687501 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 22 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.99E-11, avg # of iterations = 6.3
total cpu time spent up to now is 27.3 secs
total energy = -49.51687712 Ry
Harris-Foulkes estimate = -49.51687685 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 23 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.99E-11, avg # of iterations = 1.0
total cpu time spent up to now is 27.9 secs
total energy = -49.51687756 Ry
Harris-Foulkes estimate = -49.51687740 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 24 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.99E-11, avg # of iterations = 1.0
total cpu time spent up to now is 28.4 secs
total energy = -49.51687751 Ry
Harris-Foulkes estimate = -49.51687756 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 25 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.99E-11, avg # of iterations = 1.0
total cpu time spent up to now is 28.9 secs
total energy = -49.51687735 Ry
Harris-Foulkes estimate = -49.51687737 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 26 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.99E-11, avg # of iterations = 1.0
total cpu time spent up to now is 29.4 secs
total energy = -49.51687736 Ry
Harris-Foulkes estimate = -49.51687737 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 27 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.99E-11, avg # of iterations = 1.0
total cpu time spent up to now is 30.0 secs
total energy = -49.51687715 Ry
Harris-Foulkes estimate = -49.51687720 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 28 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.99E-11, avg # of iterations = 2.8
total cpu time spent up to now is 30.6 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.0077 -7.4321 -7.4321 -5.7235 -5.7235 -4.9783 -3.9461 -3.0728
-1.7806 -1.7409
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-10.7595 -8.5647 -7.1879 -5.4958 -5.0452 -4.7406 -4.1520 -3.5916
-2.6723 -1.5100
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.2653 -9.5298 -6.7022 -5.9825 -5.0443 -4.3882 -4.2679 -3.5688
-2.3171 -1.0517
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.2653 -9.5298 -6.7022 -5.9825 -5.0443 -4.3882 -4.2679 -3.5688
-2.3171 -1.0517
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-10.7595 -8.5647 -7.1879 -5.4958 -5.0452 -4.7406 -4.1520 -3.5916
-2.6723 -1.5100
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.0077 -7.4321 -7.4321 -5.7235 -5.7235 -4.9783 -3.9461 -3.0728
-1.7806 -1.7409
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-10.7595 -8.5647 -7.1879 -5.4958 -5.0452 -4.7406 -4.1520 -3.5916
-2.6723 -1.5100
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.5118 -8.3203 -8.3203 -6.1657 -4.5031 -3.9299 -3.9299 -2.6161
-2.4382 -2.4382
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.0181 -9.2838 -7.8339 -7.1118 -4.0312 -3.4998 -3.3330 -2.9171
-2.1174 -1.9723
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.0181 -9.2838 -7.8339 -7.1118 -4.0312 -3.4998 -3.3330 -2.9172
-2.1174 -1.9723
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.5118 -8.3203 -8.3203 -6.1657 -4.5031 -3.9299 -3.9299 -2.6161
-2.4382 -2.4382
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-10.7595 -8.5647 -7.1879 -5.4958 -5.0452 -4.7406 -4.1520 -3.5916
-2.6723 -1.5100
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.2653 -9.5298 -6.7022 -5.9825 -5.0443 -4.3882 -4.2679 -3.5688
-2.3171 -1.0517
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.0181 -9.2838 -7.8339 -7.1118 -4.0312 -3.4998 -3.3330 -2.9171
-2.1174 -1.9723
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.5261 -8.7943 -8.7943 -8.0663 -3.5601 -2.8639 -2.8639 -2.1701
-1.7692 -1.7049
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.5261 -8.7943 -8.7943 -8.0663 -3.5601 -2.8639 -2.8639 -2.1699
-1.7692 -1.7048
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.0181 -9.2838 -7.8339 -7.1118 -4.0312 -3.4998 -3.3330 -2.9172
-2.1174 -1.9723
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.2653 -9.5298 -6.7022 -5.9825 -5.0443 -4.3882 -4.2679 -3.5688
-2.3171 -1.0517
the Fermi energy is -3.9060 ev
! total energy = -49.51687658 Ry
Harris-Foulkes estimate = -49.51687658 Ry
estimated scf accuracy < 5.0E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -320.47798162 Ry
hartree contribution = 160.95103198 Ry
xc contribution = -39.22618064 Ry
ewald contribution = 149.23211567 Ry
smearing contrib. (-TS) = -0.00018918 Ry
pot.stat. contrib. (-muN) = 0.00432721 Ry
convergence has been achieved in 28 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000001 -0.00000000 0.00001000
atom 2 type 1 force = -0.00000003 -0.00000001 0.00000997
atom 3 type 1 force = 0.00000000 -0.00000002 0.00000993
atom 4 type 1 force = 0.00000001 0.00000003 0.00000986
Total force = 0.000020 Total SCF correction = 0.000035
SCF correction compared to forces is large: reduce conv_thr to get better values
BFGS Geometry Optimization
FCP Optimisation: Force acting on FCP = 0.011275 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_vp05.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 12.01507, renormalised to 12.01971
total cpu time spent up to now is 31.2 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 = 1.71E-10, avg # of iterations = 1.0
total cpu time spent up to now is 32.1 secs
total energy = -49.51685539 Ry
Harris-Foulkes estimate = -49.63808563 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.73E-10, avg # of iterations = 17.7
total cpu time spent up to now is 34.2 secs
total energy = -49.51707593 Ry
Harris-Foulkes estimate = -49.51707555 Ry
estimated scf accuracy < 0.00005564 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 1.3
total cpu time spent up to now is 34.7 secs
total energy = -49.51707957 Ry
Harris-Foulkes estimate = -49.51707644 Ry
estimated scf accuracy < 0.00005663 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 8.4
total cpu time spent up to now is 35.8 secs
total energy = -49.51708246 Ry
Harris-Foulkes estimate = -49.51708456 Ry
estimated scf accuracy < 0.00007228 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 5.2
total cpu time spent up to now is 36.7 secs
total energy = -49.51707403 Ry
Harris-Foulkes estimate = -49.51708117 Ry
estimated scf accuracy < 0.00006493 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 13.1
total cpu time spent up to now is 38.2 secs
total energy = -49.51705906 Ry
Harris-Foulkes estimate = -49.51705958 Ry
estimated scf accuracy < 0.00003369 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 5.0
total cpu time spent up to now is 39.0 secs
total energy = -49.51705749 Ry
Harris-Foulkes estimate = -49.51705760 Ry
estimated scf accuracy < 0.00003083 Ry
iteration # 8 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 39.5 secs
total energy = -49.51705715 Ry
Harris-Foulkes estimate = -49.51705716 Ry
estimated scf accuracy < 0.00003051 Ry
iteration # 9 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 40.0 secs
total energy = -49.51705694 Ry
Harris-Foulkes estimate = -49.51705711 Ry
estimated scf accuracy < 0.00003046 Ry
iteration # 10 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 1.2
total cpu time spent up to now is 40.5 secs
total energy = -49.51704320 Ry
Harris-Foulkes estimate = -49.51705661 Ry
estimated scf accuracy < 0.00003001 Ry
iteration # 11 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.73E-10, avg # of iterations = 17.4
total cpu time spent up to now is 42.5 secs
total energy = -49.51700558 Ry
Harris-Foulkes estimate = -49.51700573 Ry
estimated scf accuracy < 0.00000425 Ry
iteration # 12 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 43.0 secs
total energy = -49.51700591 Ry
Harris-Foulkes estimate = -49.51700642 Ry
estimated scf accuracy < 0.00000421 Ry
iteration # 13 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 4.9
total cpu time spent up to now is 43.8 secs
total energy = -49.51700813 Ry
Harris-Foulkes estimate = -49.51700816 Ry
estimated scf accuracy < 0.00000282 Ry
iteration # 14 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 44.3 secs
total energy = -49.51700824 Ry
Harris-Foulkes estimate = -49.51700870 Ry
estimated scf accuracy < 0.00000255 Ry
iteration # 15 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 4.6
total cpu time spent up to now is 45.0 secs
total energy = -49.51700928 Ry
Harris-Foulkes estimate = -49.51700951 Ry
estimated scf accuracy < 0.00000213 Ry
iteration # 16 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 4.6
total cpu time spent up to now is 45.9 secs
total energy = -49.51700931 Ry
Harris-Foulkes estimate = -49.51701061 Ry
estimated scf accuracy < 0.00000138 Ry
iteration # 17 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 10.4
total cpu time spent up to now is 47.1 secs
total energy = -49.51701814 Ry
Harris-Foulkes estimate = -49.51701805 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 18 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 47.6 secs
total energy = -49.51701857 Ry
Harris-Foulkes estimate = -49.51701852 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 19 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 48.1 secs
total energy = -49.51701801 Ry
Harris-Foulkes estimate = -49.51701799 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 20 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 5.1
total cpu time spent up to now is 48.9 secs
total energy = -49.51701548 Ry
Harris-Foulkes estimate = -49.51701529 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 21 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 6.2
total cpu time spent up to now is 49.8 secs
total energy = -49.51701765 Ry
Harris-Foulkes estimate = -49.51701773 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 22 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 5.3
total cpu time spent up to now is 50.6 secs
total energy = -49.51701557 Ry
Harris-Foulkes estimate = -49.51701561 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 23 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 51.1 secs
total energy = -49.51701527 Ry
Harris-Foulkes estimate = -49.51701545 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 24 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 2.9
total cpu time spent up to now is 51.7 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-10.9029 -7.3273 -7.3273 -5.6187 -5.6187 -4.8766 -3.8412 -2.9678
-1.6759 -1.6386
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-10.6547 -8.4599 -7.0831 -5.3909 -4.9404 -4.6389 -4.0471 -3.4867
-2.5703 -1.4077
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.1605 -9.4250 -6.5974 -5.8777 -4.9394 -4.2834 -4.1662 -3.4670
-2.2122 -0.9493
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.1605 -9.4250 -6.5974 -5.8777 -4.9394 -4.2834 -4.1662 -3.4670
-2.2122 -0.9493
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-10.6547 -8.4599 -7.0831 -5.3909 -4.9404 -4.6389 -4.0471 -3.4867
-2.5703 -1.4077
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-10.9029 -7.3273 -7.3273 -5.6187 -5.6187 -4.8766 -3.8412 -2.9678
-1.6759 -1.6386
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-10.6547 -8.4599 -7.0831 -5.3909 -4.9404 -4.6389 -4.0471 -3.4867
-2.5703 -1.4077
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.4070 -8.2155 -8.2155 -6.0609 -4.4014 -3.8251 -3.8251 -2.5111
-2.3362 -2.3362
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-9.9134 -9.1790 -7.7291 -7.0070 -3.9295 -3.3949 -3.2312 -2.8123
-2.0125 -1.8703
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-9.9134 -9.1790 -7.7291 -7.0070 -3.9295 -3.3949 -3.2312 -2.8123
-2.0125 -1.8703
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.4070 -8.2155 -8.2155 -6.0609 -4.4014 -3.8251 -3.8251 -2.5111
-2.3362 -2.3362
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-10.6547 -8.4599 -7.0831 -5.3909 -4.9404 -4.6389 -4.0471 -3.4867
-2.5703 -1.4077
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.1605 -9.4250 -6.5974 -5.8777 -4.9394 -4.2834 -4.1662 -3.4670
-2.2122 -0.9493
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-9.9134 -9.1790 -7.7291 -7.0070 -3.9295 -3.3949 -3.2312 -2.8123
-2.0125 -1.8703
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.4213 -8.6895 -8.6895 -7.9615 -3.4583 -2.7620 -2.7620 -2.0682
-1.6643 -1.5999
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.4213 -8.6895 -8.6895 -7.9615 -3.4583 -2.7620 -2.7620 -2.0680
-1.6643 -1.5998
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-9.9134 -9.1790 -7.7291 -7.0070 -3.9295 -3.3949 -3.2312 -2.8123
-2.0125 -1.8703
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.1605 -9.4250 -6.5974 -5.8777 -4.9394 -4.2834 -4.1662 -3.4670
-2.2122 -0.9493
the Fermi energy is -3.8009 ev
! total energy = -49.51701662 Ry
Harris-Foulkes estimate = -49.51701651 Ry
estimated scf accuracy < 7.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -320.57136621 Ry
hartree contribution = 161.04473285 Ry
xc contribution = -39.22782481 Ry
ewald contribution = 149.23211567 Ry
smearing contrib. (-TS) = -0.00017949 Ry
pot.stat. contrib. (-muN) = 0.00550537 Ry
convergence has been achieved in 24 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000003 -0.00000011 -0.00000192
atom 2 type 1 force = 0.00000001 -0.00000007 -0.00000209
atom 3 type 1 force = -0.00000011 0.00000011 -0.00000203
atom 4 type 1 force = 0.00000012 0.00000008 -0.00000186
Total force = 0.000004 Total SCF correction = 0.000149
SCF correction compared to forces is large: reduce conv_thr to get better values
BFGS Geometry Optimization
FCP Optimisation: Force acting on FCP = 0.003552 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_vp05.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 12.01971, renormalised to 12.02117
total cpu time spent up to now is 52.2 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 = 3.49E-10, avg # of iterations = 5.3
total cpu time spent up to now is 53.5 secs
total energy = -49.51701754 Ry
Harris-Foulkes estimate = -49.55521555 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 7.8
total cpu time spent up to now is 54.6 secs
total energy = -49.51708471 Ry
Harris-Foulkes estimate = -49.51708406 Ry
estimated scf accuracy < 0.00000448 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 4.9
total cpu time spent up to now is 55.4 secs
total energy = -49.51708815 Ry
Harris-Foulkes estimate = -49.51708871 Ry
estimated scf accuracy < 0.00000820 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 1.0
total cpu time spent up to now is 55.9 secs
total energy = -49.51708522 Ry
Harris-Foulkes estimate = -49.51708552 Ry
estimated scf accuracy < 0.00000688 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 1.0
total cpu time spent up to now is 56.4 secs
total energy = -49.51708339 Ry
Harris-Foulkes estimate = -49.51708347 Ry
estimated scf accuracy < 0.00000603 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 3.9
total cpu time spent up to now is 57.0 secs
total energy = -49.51708168 Ry
Harris-Foulkes estimate = -49.51708159 Ry
estimated scf accuracy < 0.00000463 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 1.0
total cpu time spent up to now is 57.5 secs
total energy = -49.51708292 Ry
Harris-Foulkes estimate = -49.51708286 Ry
estimated scf accuracy < 0.00000504 Ry
iteration # 8 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 1.0
total cpu time spent up to now is 58.0 secs
total energy = -49.51708402 Ry
Harris-Foulkes estimate = -49.51708423 Ry
estimated scf accuracy < 0.00000551 Ry
iteration # 9 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 2.8
total cpu time spent up to now is 58.7 secs
total energy = -49.51708059 Ry
Harris-Foulkes estimate = -49.51708052 Ry
estimated scf accuracy < 0.00000331 Ry
iteration # 10 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 1.0
total cpu time spent up to now is 59.2 secs
total energy = -49.51708018 Ry
Harris-Foulkes estimate = -49.51707969 Ry
estimated scf accuracy < 0.00000306 Ry
iteration # 11 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 8.8
total cpu time spent up to now is 60.2 secs
total energy = -49.51706123 Ry
Harris-Foulkes estimate = -49.51706105 Ry
estimated scf accuracy < 0.00000242 Ry
iteration # 12 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 1.0
total cpu time spent up to now is 60.8 secs
total energy = -49.51706040 Ry
Harris-Foulkes estimate = -49.51706060 Ry
estimated scf accuracy < 0.00000252 Ry
iteration # 13 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 1.0
total cpu time spent up to now is 61.3 secs
total energy = -49.51706070 Ry
Harris-Foulkes estimate = -49.51706175 Ry
estimated scf accuracy < 0.00000202 Ry
iteration # 14 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 5.8
total cpu time spent up to now is 62.1 secs
total energy = -49.51706758 Ry
Harris-Foulkes estimate = -49.51706865 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 15 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.58E-10, avg # of iterations = 7.6
total cpu time spent up to now is 63.1 secs
total energy = -49.51706140 Ry
Harris-Foulkes estimate = -49.51706168 Ry
estimated scf accuracy < 0.00000213 Ry
iteration # 16 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.58E-10, avg # of iterations = 1.0
total cpu time spent up to now is 63.6 secs
total energy = -49.51706062 Ry
Harris-Foulkes estimate = -49.51706233 Ry
estimated scf accuracy < 0.00000181 Ry
iteration # 17 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.58E-10, avg # of iterations = 4.4
total cpu time spent up to now is 64.4 secs
total energy = -49.51706587 Ry
Harris-Foulkes estimate = -49.51706580 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 18 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.58E-10, avg # of iterations = 1.0
total cpu time spent up to now is 64.9 secs
total energy = -49.51706479 Ry
Harris-Foulkes estimate = -49.51706542 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 19 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.58E-10, avg # of iterations = 4.6
total cpu time spent up to now is 65.7 secs
total energy = -49.51707097 Ry
Harris-Foulkes estimate = -49.51707047 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 20 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.58E-10, avg # of iterations = 1.0
total cpu time spent up to now is 66.3 secs
total energy = -49.51706963 Ry
Harris-Foulkes estimate = -49.51706940 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 21 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.05E-10, avg # of iterations = 1.0
total cpu time spent up to now is 66.8 secs
total energy = -49.51706830 Ry
Harris-Foulkes estimate = -49.51706848 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 22 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.71E-10, avg # of iterations = 5.1
total cpu time spent up to now is 67.7 secs
total energy = -49.51706757 Ry
Harris-Foulkes estimate = -49.51706740 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 23 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.98E-10, avg # of iterations = 1.0
total cpu time spent up to now is 68.2 secs
total energy = -49.51706762 Ry
Harris-Foulkes estimate = -49.51706750 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 24 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.95E-10, avg # of iterations = 1.0
total cpu time spent up to now is 68.7 secs
total energy = -49.51706771 Ry
Harris-Foulkes estimate = -49.51706772 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 25 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.57E-10, avg # of iterations = 1.0
total cpu time spent up to now is 69.2 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-10.8698 -7.2942 -7.2942 -5.5856 -5.5856 -4.8446 -3.8081 -2.9347
-1.6429 -1.6064
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-10.6217 -8.4268 -7.0500 -5.3578 -4.9073 -4.6068 -4.0140 -3.4536
-2.5381 -1.3754
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.1274 -9.3919 -6.5643 -5.8446 -4.9063 -4.2503 -4.1341 -3.4348
-2.1791 -0.9170
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.1274 -9.3919 -6.5643 -5.8446 -4.9063 -4.2503 -4.1341 -3.4348
-2.1791 -0.9170
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-10.6217 -8.4268 -7.0500 -5.3578 -4.9073 -4.6068 -4.0140 -3.4536
-2.5381 -1.3754
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-10.8698 -7.2942 -7.2942 -5.5856 -5.5856 -4.8446 -3.8081 -2.9347
-1.6429 -1.6064
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-10.6217 -8.4268 -7.0500 -5.3578 -4.9073 -4.6068 -4.0140 -3.4536
-2.5381 -1.3754
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.3739 -8.1825 -8.1825 -6.0278 -4.3693 -3.7920 -3.7920 -2.4780
-2.3041 -2.3041
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-9.8803 -9.1459 -7.6960 -6.9739 -3.8973 -3.3618 -3.1991 -2.7792
-1.9794 -1.8381
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-9.8803 -9.1459 -7.6960 -6.9739 -3.8973 -3.3618 -3.1991 -2.7792
-1.9794 -1.8381
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.3739 -8.1825 -8.1825 -6.0278 -4.3693 -3.7920 -3.7920 -2.4780
-2.3041 -2.3041
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-10.6217 -8.4268 -7.0500 -5.3578 -4.9073 -4.6068 -4.0140 -3.4536
-2.5381 -1.3754
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.1274 -9.3919 -6.5643 -5.8446 -4.9063 -4.2503 -4.1341 -3.4348
-2.1791 -0.9170
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-9.8803 -9.1459 -7.6960 -6.9739 -3.8973 -3.3618 -3.1991 -2.7792
-1.9794 -1.8381
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.3882 -8.6564 -8.6564 -7.9284 -3.4262 -2.7298 -2.7298 -2.0360
-1.6312 -1.5667
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.3882 -8.6564 -8.6564 -7.9284 -3.4262 -2.7298 -2.7298 -2.0359
-1.6312 -1.5667
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-9.8803 -9.1459 -7.6960 -6.9739 -3.8973 -3.3618 -3.1991 -2.7792
-1.9794 -1.8381
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.1274 -9.3919 -6.5643 -5.8446 -4.9063 -4.2503 -4.1341 -3.4348
-2.1791 -0.9170
the Fermi energy is -3.7677 ev
! total energy = -49.51706846 Ry
Harris-Foulkes estimate = -49.51706824 Ry
estimated scf accuracy < 7.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -320.60031553 Ry
hartree contribution = 161.07378284 Ry
xc contribution = -39.22833651 Ry
ewald contribution = 149.23211567 Ry
smearing contrib. (-TS) = -0.00017657 Ry
pot.stat. contrib. (-muN) = 0.00586165 Ry
convergence has been achieved in 25 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000001 0.00000004 0.00000146
atom 2 type 1 force = 0.00000001 0.00000000 0.00000147
atom 3 type 1 force = -0.00000004 -0.00000005 0.00000144
atom 4 type 1 force = 0.00000004 0.00000000 0.00000163
Total force = 0.000003 Total SCF correction = 0.000139
SCF correction compared to forces is large: reduce conv_thr to get better values
BFGS Geometry Optimization
FCP Optimisation: Force acting on FCP = 0.001115 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_vp05.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 12.02117, renormalised to 12.02163
total cpu time spent up to now is 69.6 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 = 3.13E-10, avg # of iterations = 3.7
total cpu time spent up to now is 70.9 secs
total energy = -49.51707036 Ry
Harris-Foulkes estimate = -49.52905681 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.18E-09, avg # of iterations = 3.8
total cpu time spent up to now is 71.5 secs
total energy = -49.51708998 Ry
Harris-Foulkes estimate = -49.51708986 Ry
estimated scf accuracy < 0.00000025 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.18E-09, avg # of iterations = 5.3
total cpu time spent up to now is 72.3 secs
total energy = -49.51709342 Ry
Harris-Foulkes estimate = -49.51709379 Ry
estimated scf accuracy < 0.00000144 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.18E-09, avg # of iterations = 3.9
total cpu time spent up to now is 73.0 secs
total energy = -49.51708943 Ry
Harris-Foulkes estimate = -49.51708943 Ry
estimated scf accuracy < 0.00000044 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.18E-09, avg # of iterations = 1.0
total cpu time spent up to now is 73.5 secs
total energy = -49.51708950 Ry
Harris-Foulkes estimate = -49.51708950 Ry
estimated scf accuracy < 0.00000044 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.18E-09, avg # of iterations = 1.0
total cpu time spent up to now is 74.0 secs
total energy = -49.51708883 Ry
Harris-Foulkes estimate = -49.51708883 Ry
estimated scf accuracy < 0.00000037 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.18E-09, avg # of iterations = 1.0
total cpu time spent up to now is 74.5 secs
total energy = -49.51708910 Ry
Harris-Foulkes estimate = -49.51708907 Ry
estimated scf accuracy < 0.00000039 Ry
iteration # 8 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.18E-09, avg # of iterations = 1.0
total cpu time spent up to now is 75.1 secs
total energy = -49.51708897 Ry
Harris-Foulkes estimate = -49.51708921 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 9 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.18E-09, avg # of iterations = 1.0
total cpu time spent up to now is 75.6 secs
total energy = -49.51708718 Ry
Harris-Foulkes estimate = -49.51708718 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 10 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.18E-09, avg # of iterations = 1.0
total cpu time spent up to now is 76.1 secs
total energy = -49.51708728 Ry
Harris-Foulkes estimate = -49.51708743 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 11 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.18E-09, avg # of iterations = 3.7
total cpu time spent up to now is 76.8 secs
total energy = -49.51708539 Ry
Harris-Foulkes estimate = -49.51708483 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 12 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.55E-10, avg # of iterations = 5.4
total cpu time spent up to now is 77.5 secs
total energy = -49.51708382 Ry
Harris-Foulkes estimate = -49.51708379 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 13 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.55E-10, avg # of iterations = 1.0
total cpu time spent up to now is 78.1 secs
total energy = -49.51708429 Ry
Harris-Foulkes estimate = -49.51708422 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 14 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.55E-10, avg # of iterations = 3.7
total cpu time spent up to now is 78.7 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-10.8589 -7.2833 -7.2833 -5.5747 -5.5747 -4.8340 -3.7972 -2.9237
-1.6320 -1.5957
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-10.6107 -8.4159 -7.0391 -5.3469 -4.8964 -4.5962 -4.0031 -3.4427
-2.5275 -1.3647
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.1165 -9.3810 -6.5534 -5.8336 -4.8954 -4.2394 -4.1235 -3.4242
-2.1682 -0.9063
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.1165 -9.3810 -6.5534 -5.8336 -4.8954 -4.2394 -4.1235 -3.4242
-2.1682 -0.9063
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-10.6107 -8.4159 -7.0391 -5.3469 -4.8964 -4.5962 -4.0031 -3.4427
-2.5275 -1.3647
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-10.8589 -7.2833 -7.2833 -5.5747 -5.5747 -4.8340 -3.7972 -2.9237
-1.6320 -1.5957
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-10.6107 -8.4159 -7.0391 -5.3469 -4.8964 -4.5962 -4.0031 -3.4427
-2.5275 -1.3647
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.3630 -8.1716 -8.1716 -6.0169 -4.3587 -3.7810 -3.7810 -2.4671
-2.2934 -2.2934
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-9.8694 -9.1350 -7.6851 -6.9630 -3.8867 -3.3509 -3.1885 -2.7682
-1.9685 -1.8275
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-9.8694 -9.1350 -7.6851 -6.9630 -3.8867 -3.3509 -3.1885 -2.7682
-1.9685 -1.8275
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.3630 -8.1716 -8.1716 -6.0169 -4.3587 -3.7810 -3.7810 -2.4671
-2.2934 -2.2934
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-10.6107 -8.4159 -7.0391 -5.3469 -4.8964 -4.5962 -4.0031 -3.4427
-2.5275 -1.3647
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.1165 -9.3810 -6.5534 -5.8336 -4.8954 -4.2394 -4.1235 -3.4242
-2.1682 -0.9063
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-9.8694 -9.1350 -7.6851 -6.9630 -3.8867 -3.3509 -3.1885 -2.7682
-1.9685 -1.8275
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.3773 -8.6455 -8.6455 -7.9175 -3.4156 -2.7192 -2.7192 -2.0254
-1.6203 -1.5558
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.3773 -8.6455 -8.6455 -7.9175 -3.4156 -2.7192 -2.7192 -2.0253
-1.6203 -1.5558
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-9.8694 -9.1350 -7.6851 -6.9630 -3.8867 -3.3509 -3.1885 -2.7682
-1.9685 -1.8275
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.1165 -9.3810 -6.5534 -5.8336 -4.8954 -4.2394 -4.1235 -3.4242
-2.1682 -0.9063
the Fermi energy is -3.7568 ev
! total energy = -49.51708606 Ry
Harris-Foulkes estimate = -49.51708610 Ry
estimated scf accuracy < 3.7E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -320.60874283 Ry
hartree contribution = 161.08225287 Ry
xc contribution = -39.22850725 Ry
ewald contribution = 149.23211567 Ry
smearing contrib. (-TS) = -0.00017567 Ry
pot.stat. contrib. (-muN) = 0.00597114 Ry
convergence has been achieved in 14 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000008 -0.00000068 0.00000195
atom 2 type 1 force = -0.00000008 -0.00000032 0.00000181
atom 3 type 1 force = 0.00000017 0.00000073 0.00000203
atom 4 type 1 force = -0.00000017 0.00000027 0.00000210
Total force = 0.000004 Total SCF correction = 0.000010
SCF correction compared to forces is large: reduce conv_thr to get better values
BFGS Geometry Optimization
FCP Optimisation: Force acting on FCP = 0.000311 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 = -49.5170860599 Ry
FCP Optimisation : converged ( criteria force < 1.0E-03 )
FCP Optimisation : tot_charge = -0.021625
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_vp05.save
init_run : 0.42s CPU 0.44s WALL ( 1 calls)
electrons : 66.57s CPU 76.55s WALL ( 5 calls)
update_pot : 0.41s CPU 0.49s WALL ( 4 calls)
forces : 0.68s CPU 1.12s WALL ( 5 calls)
Called by init_run:
wfcinit : 0.28s CPU 0.30s WALL ( 1 calls)
potinit : 0.04s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 55.99s CPU 63.38s WALL ( 103 calls)
sum_band : 8.18s CPU 10.07s WALL ( 103 calls)
v_of_rho : 1.65s CPU 2.24s WALL ( 103 calls)
newd : 0.45s CPU 0.46s WALL ( 103 calls)
mix_rho : 0.29s CPU 0.31s WALL ( 103 calls)
Called by c_bands:
init_us_2 : 0.81s CPU 1.24s WALL ( 3816 calls)
cegterg : 54.90s CPU 62.01s WALL ( 1854 calls)
Called by sum_band:
sum_band:bec : 0.04s CPU 0.15s WALL ( 1854 calls)
addusdens : 0.44s CPU 0.47s WALL ( 103 calls)
Called by *egterg:
h_psi : 41.71s CPU 50.58s WALL ( 8953 calls)
s_psi : 1.37s CPU 0.84s WALL ( 8953 calls)
g_psi : 0.25s CPU 0.28s WALL ( 7081 calls)
cdiaghg : 2.20s CPU 2.29s WALL ( 8773 calls)
Called by h_psi:
h_psi:pot : 41.39s CPU 50.19s WALL ( 8953 calls)
h_psi:calbec : 1.59s CPU 1.63s WALL ( 8953 calls)
vloc_psi : 38.34s CPU 47.45s WALL ( 8953 calls)
add_vuspsi : 1.43s CPU 1.08s WALL ( 8953 calls)
General routines
calbec : 2.16s CPU 2.19s WALL ( 11167 calls)
fft : 0.98s CPU 1.07s WALL ( 1418 calls)
fftw : 40.90s CPU 49.81s WALL ( 127542 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
Parallel routines
fft_scatter : 13.67s CPU 14.07s WALL ( 128960 calls)
PWSCF : 1m 8.26s CPU 1m18.93s WALL
This run was terminated on: 23: 8:50 21Aug2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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