scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/test-suite/QEHeat_h2o/benchmark.out.git.inp=all_c...

3565 lines
123 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.6.7GPU starts on 19May2021 at 22:21:35
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
WARNING: VELOCITIES FROM INPUT FILE WILL BE IGNORED
Using CP units for velocities
file H.pbe-vbc.UPF: wavefunction(s) 0S renormalized
file O.pbe-mt.UPF: wavefunction(s) 4f renormalized
After first step from input file, I will read from the CPV trajectory traj/cp
SKIPPING STEP FROM INPUT FILE
SKIPPED STEP 111 8.0548800000000004E-003
SKIPPED STEP 114 8.2725799999999999E-003
SKIPPED STEP 117 8.4902799999999994E-003
SKIPPED STEP 120 8.7079800000000006E-003
SKIPPED STEP 123 8.9256800000000001E-003
SKIPPED STEP 126 9.1433799999999996E-003
SKIPPED STEP 129 9.3610800000000008E-003
SKIPPED STEP 132 9.5787800000000003E-003
SKIPPED STEP 135 9.7964799999999998E-003
SKIPPED STEP 138 1.0014179999999999E-002
STEP 141 1.0231880000000000E-002
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1281 1281 325 34265 34265 4337
Using Slab Decomposition
bravais-lattice index = 1
lattice parameter (alat) = 10.0000 a.u.
unit-cell volume = 1000.0000 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
scf convergence threshold = 1.0E-17
mixing beta = 0.7000
number of iterations used = 8 plain mixing
energy convergence thresh.= 0.0E+00
force convergence thresh. = 0.0E+00
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
nstep = 50
celldm(1)= 10.000000 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 1.000000 )
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 1.000000 )
PseudoPot. # 1 for H read from file:
../../pseudo/H.pbe-vbc.UPF
MD5 check sum: 65927ac6c32861be1224e6d13a099887
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 325 points, 0 beta functions with:
PseudoPot. # 2 for O read from file:
../../pseudo/O.pbe-mt.UPF
MD5 check sum: 9f08e35405c7f04ae91f5f46c062ee95
Pseudo is Norm-conserving, Zval = 6.0
Generated using Fritz-Haber code, data in Abinit PP tables
Using radial grid of 473 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
atomic species valence mass pseudopotential
H 1.00 1.00000 H ( 1.00)
O 6.00 16.00000 O ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 H tau( 1) = ( 0.0389613 0.1402703 0.0857337 )
2 H tau( 2) = ( 0.0146434 -0.0661703 -0.1804127 )
3 O tau( 3) = ( -0.0341233 -0.0523067 0.0446450 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 17133 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 15.73 MB
Initial potential from superposition of free atoms
starting charge 7.99997, renormalised to 8.00000
negative rho (up, down): 2.389E-04 0.000E+00
Starting wfcs are random
charge density from previous step
negative rho (up, down): 2.389E-04 0.000E+00
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 15.0
total cpu time spent up to now is 0.5 secs
total energy = -35.92518659 Ry
estimated scf accuracy < 26.00331296 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
negative rho (up, down): 4.476E-01 0.000E+00
total cpu time spent up to now is 0.6 secs
total energy = -31.89009399 Ry
estimated scf accuracy < 5.89688200 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
total cpu time spent up to now is 0.7 secs
total energy = -27.65106826 Ry
estimated scf accuracy < 34.05893486 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.0
negative rho (up, down): 5.093E-04 0.000E+00
total cpu time spent up to now is 0.8 secs
total energy = -34.14306691 Ry
estimated scf accuracy < 0.42831559 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.35E-03, avg # of iterations = 3.0
negative rho (up, down): 1.386E-03 0.000E+00
total cpu time spent up to now is 0.8 secs
total energy = -34.68370794 Ry
estimated scf accuracy < 2.32189754 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.35E-03, avg # of iterations = 1.0
negative rho (up, down): 4.656E-04 0.000E+00
total cpu time spent up to now is 0.9 secs
total energy = -34.70961813 Ry
estimated scf accuracy < 2.49699327 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.35E-03, avg # of iterations = 1.0
negative rho (up, down): 1.258E-08 0.000E+00
total cpu time spent up to now is 1.0 secs
total energy = -34.17165837 Ry
estimated scf accuracy < 2.64474456 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.35E-03, avg # of iterations = 2.0
negative rho (up, down): 1.613E-01 0.000E+00
total cpu time spent up to now is 1.0 secs
total energy = -34.05916789 Ry
estimated scf accuracy < 1.02471050 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.35E-03, avg # of iterations = 2.0
negative rho (up, down): 2.188E-01 0.000E+00
total cpu time spent up to now is 1.1 secs
total energy = -34.08147876 Ry
estimated scf accuracy < 0.30823593 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.85E-03, avg # of iterations = 1.0
negative rho (up, down): 3.813E-01 0.000E+00
total cpu time spent up to now is 1.2 secs
total energy = -34.03235106 Ry
estimated scf accuracy < 0.16005927 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.00E-03, avg # of iterations = 2.0
negative rho (up, down): 2.483E-01 0.000E+00
total cpu time spent up to now is 1.3 secs
total energy = -34.07502873 Ry
estimated scf accuracy < 0.08939548 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.12E-03, avg # of iterations = 1.0
negative rho (up, down): 8.223E-04 0.000E+00
total cpu time spent up to now is 1.3 secs
total energy = -34.03814536 Ry
estimated scf accuracy < 0.04992847 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.24E-04, avg # of iterations = 2.0
negative rho (up, down): 3.234E-04 0.000E+00
total cpu time spent up to now is 1.4 secs
total energy = -34.04455862 Ry
estimated scf accuracy < 0.00114142 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.43E-05, avg # of iterations = 2.0
negative rho (up, down): 7.666E-05 0.000E+00
total cpu time spent up to now is 1.5 secs
total energy = -34.04499307 Ry
estimated scf accuracy < 0.00084844 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.06E-05, avg # of iterations = 1.0
negative rho (up, down): 5.795E-05 0.000E+00
total cpu time spent up to now is 1.5 secs
total energy = -34.04549308 Ry
estimated scf accuracy < 0.00092279 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.06E-05, avg # of iterations = 2.0
negative rho (up, down): 1.792E-04 0.000E+00
total cpu time spent up to now is 1.6 secs
total energy = -34.04497019 Ry
estimated scf accuracy < 0.00234243 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.06E-05, avg # of iterations = 2.0
negative rho (up, down): 2.121E-04 0.000E+00
total cpu time spent up to now is 1.7 secs
total energy = -34.04510142 Ry
estimated scf accuracy < 0.00043973 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.50E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.8 secs
total energy = -34.04506094 Ry
estimated scf accuracy < 0.00013750 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.72E-06, avg # of iterations = 2.0
total cpu time spent up to now is 1.8 secs
total energy = -34.04510900 Ry
estimated scf accuracy < 0.00003803 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.75E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.9 secs
total energy = -34.04510685 Ry
estimated scf accuracy < 0.00001825 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.28E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.0 secs
total energy = -34.04510608 Ry
estimated scf accuracy < 0.00000633 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.92E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs
total energy = -34.04510652 Ry
estimated scf accuracy < 0.00000091 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.14E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.1 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.63E-10, avg # of iterations = 4.0
total cpu time spent up to now is 2.2 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.43E-10, avg # of iterations = 2.0
total cpu time spent up to now is 2.3 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 2.7E-09 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.38E-11, avg # of iterations = 3.0
total cpu time spent up to now is 2.4 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 1.2E-09 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.44E-11, avg # of iterations = 1.0
total cpu time spent up to now is 2.4 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 1.9E-10 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.32E-12, avg # of iterations = 3.0
total cpu time spent up to now is 2.5 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 3.9E-11 Ry
iteration # 29 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.85E-13, avg # of iterations = 1.0
total cpu time spent up to now is 2.6 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 1.6E-11 Ry
iteration # 30 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.01E-13, avg # of iterations = 2.0
total cpu time spent up to now is 2.6 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 1.2E-12 Ry
iteration # 31 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 2.7 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 1.7E-13 Ry
iteration # 32 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 2.8 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 5.8E-14 Ry
iteration # 33 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 2.9 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 4.7E-15 Ry
iteration # 34 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 2.9 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 2.8E-15 Ry
iteration # 35 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3.0 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 1.8E-16 Ry
iteration # 36 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3.1 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 2.8E-16 Ry
iteration # 37 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3.1 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 2.2E-16 Ry
iteration # 38 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3.2 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 3.2E-17 Ry
iteration # 39 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
-23.4029 -10.5426 -8.3251 -5.8603
highest occupied level (ev): -5.8603
! total energy = -34.04510683 Ry
estimated scf accuracy < 2.6E-19 Ry
convergence has been achieved in 39 iterations
charge density from previous step
total cpu time spent up to now is 3.3 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 15.0
total cpu time spent up to now is 3.5 secs
total energy = -35.76474776 Ry
estimated scf accuracy < 22.90093612 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
negative rho (up, down): 4.882E-01 0.000E+00
total cpu time spent up to now is 3.6 secs
total energy = -30.89676462 Ry
estimated scf accuracy < 8.52789774 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
total cpu time spent up to now is 3.7 secs
total energy = -25.83185348 Ry
estimated scf accuracy < 40.29577470 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
total cpu time spent up to now is 3.8 secs
total energy = -33.89651361 Ry
estimated scf accuracy < 0.88592810 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 3.8 secs
total energy = -34.29325562 Ry
estimated scf accuracy < 0.79821588 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.98E-03, avg # of iterations = 1.0
total cpu time spent up to now is 3.9 secs
total energy = -34.28785969 Ry
estimated scf accuracy < 0.99802535 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.98E-03, avg # of iterations = 1.0
total cpu time spent up to now is 4.0 secs
total energy = -34.29517329 Ry
estimated scf accuracy < 0.98261159 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.98E-03, avg # of iterations = 1.0
total cpu time spent up to now is 4.1 secs
total energy = -34.23742614 Ry
estimated scf accuracy < 1.04396670 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.98E-03, avg # of iterations = 1.0
total cpu time spent up to now is 4.1 secs
total energy = -34.09223047 Ry
estimated scf accuracy < 0.89741765 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.98E-03, avg # of iterations = 1.0
negative rho (up, down): 2.425E-01 0.000E+00
total cpu time spent up to now is 4.2 secs
total energy = -33.94161267 Ry
estimated scf accuracy < 0.37919686 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.74E-03, avg # of iterations = 2.0
negative rho (up, down): 2.835E-01 0.000E+00
total cpu time spent up to now is 4.3 secs
total energy = -34.07545431 Ry
estimated scf accuracy < 0.07790098 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.74E-04, avg # of iterations = 1.0
negative rho (up, down): 7.807E-03 0.000E+00
total cpu time spent up to now is 4.4 secs
total energy = -34.02324732 Ry
estimated scf accuracy < 0.09443492 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.74E-04, avg # of iterations = 1.0
negative rho (up, down): 7.232E-03 0.000E+00
total cpu time spent up to now is 4.4 secs
total energy = -34.02317997 Ry
estimated scf accuracy < 0.02795570 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.49E-04, avg # of iterations = 2.0
negative rho (up, down): 5.032E-03 0.000E+00
total cpu time spent up to now is 4.5 secs
total energy = -34.02461199 Ry
estimated scf accuracy < 0.00962389 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.20E-04, avg # of iterations = 1.0
negative rho (up, down): 6.694E-03 0.000E+00
total cpu time spent up to now is 4.6 secs
total energy = -34.02539739 Ry
estimated scf accuracy < 0.00601665 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.52E-05, avg # of iterations = 1.0
negative rho (up, down): 1.722E-04 0.000E+00
total cpu time spent up to now is 4.6 secs
total energy = -34.02483833 Ry
estimated scf accuracy < 0.00716403 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.52E-05, avg # of iterations = 2.0
negative rho (up, down): 3.787E-05 0.000E+00
total cpu time spent up to now is 4.7 secs
total energy = -34.02505627 Ry
estimated scf accuracy < 0.00172378 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.15E-05, avg # of iterations = 2.0
negative rho (up, down): 5.068E-08 0.000E+00
total cpu time spent up to now is 4.8 secs
total energy = -34.02526625 Ry
estimated scf accuracy < 0.00029991 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.75E-06, avg # of iterations = 1.0
total cpu time spent up to now is 4.9 secs
total energy = -34.02524488 Ry
estimated scf accuracy < 0.00019807 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.48E-06, avg # of iterations = 2.0
total cpu time spent up to now is 4.9 secs
total energy = -34.02524736 Ry
estimated scf accuracy < 0.00005263 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.58E-07, avg # of iterations = 2.0
total cpu time spent up to now is 5.0 secs
total energy = -34.02525920 Ry
estimated scf accuracy < 0.00000055 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.91E-09, avg # of iterations = 5.0
total cpu time spent up to now is 5.1 secs
total energy = -34.02525995 Ry
estimated scf accuracy < 0.00000056 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.91E-09, avg # of iterations = 1.0
total cpu time spent up to now is 5.2 secs
total energy = -34.02525986 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.94E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.3 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.13E-10, avg # of iterations = 3.0
total cpu time spent up to now is 5.4 secs
total energy = -34.02525991 Ry
estimated scf accuracy < 8.4E-10 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.05E-11, avg # of iterations = 2.0
total cpu time spent up to now is 5.4 secs
total energy = -34.02525991 Ry
estimated scf accuracy < 5.0E-10 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.26E-12, avg # of iterations = 2.0
total cpu time spent up to now is 5.5 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 4.0E-11 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.04E-13, avg # of iterations = 3.0
total cpu time spent up to now is 5.6 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 9.2E-14 Ry
iteration # 29 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 5.7 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 1.5E-13 Ry
iteration # 30 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 5.7 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 9.8E-14 Ry
iteration # 31 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 5.8 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 1.8E-14 Ry
iteration # 32 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 5.9 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 5.2E-15 Ry
iteration # 33 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 5.9 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 1.9E-15 Ry
iteration # 34 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 6.0 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 7.7E-16 Ry
iteration # 35 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 6.1 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 2.6E-16 Ry
iteration # 36 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 6.2 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 2.5E-16 Ry
iteration # 37 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 6.2 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 1.0E-17 Ry
iteration # 38 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 6.3 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 4.2E-17 Ry
iteration # 39 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 6.4 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 5.9E-17 Ry
iteration # 40 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 6.4 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 4.2E-17 Ry
iteration # 41 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 6.5 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 1.1E-17 Ry
iteration # 42 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 6.6 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 1.1E-17 Ry
iteration # 43 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 6.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
-23.2261 -10.3326 -8.2985 -5.8205
highest occupied level (ev): -5.8205
! total energy = -34.02525990 Ry
estimated scf accuracy < 7.7E-18 Ry
convergence has been achieved in 43 iterations
ROUTINE_ZERO BEGINNING
check_charge 4.0000000000000009
zero_current : 0.04s CPU 0.05s WALL ( 1 calls)
ZERO CURRENT CALCULATED
routine_zero : 0.04s CPU 0.05s WALL ( 1 calls)
calcolo_i : 0.00s CPU 0.00s WALL ( 1 calls)
IONIC CURRENT CALCULATED
BEGIN: HARTREE & KOHN
check_charge 4.0000000000000009
check_charge 3.9999999999999769
hartree_curr : 0.02s CPU 0.02s WALL ( 1 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.01s CPU 0.01s WALL ( 1 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 0.16s CPU 0.17s WALL ( 1 calls)
kohn-first : 0.00s CPU 0.00s WALL ( 1 calls)
kohn-second : 0.00s CPU 0.00s WALL ( 1 calls)
KOHN POLARIZATION 1 COMPLETED
project : 0.32s CPU 0.36s WALL ( 2 calls)
kohn-first : 0.00s CPU 0.00s WALL ( 2 calls)
kohn-second : 0.00s CPU 0.00s WALL ( 2 calls)
KOHN POLARIZATION 2 COMPLETED
project : 0.47s CPU 0.52s WALL ( 3 calls)
kohn-first : 0.00s CPU 0.00s WALL ( 3 calls)
kohn-second : 0.00s CPU 0.00s WALL ( 3 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 0.53s CPU 0.59s WALL ( 1 calls)
KOHN CURRENT CALCULATED
total energy current: 0.170672210110E+00 0.514137865482E-01 -0.415067141021E+00
center of mass velocity of type 1: 0.216571054201E-01 0.250280869520E-01 -0.478096489241E-01
center of mass velocity of type 2: -0.270713817752E-02 -0.312851086900E-02 0.597620611552E-02
REPETITION 1
charge density from previous step
total cpu time spent up to now is 7.4 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 17.0
total cpu time spent up to now is 7.6 secs
total energy = -35.78523678 Ry
estimated scf accuracy < 22.82296122 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
negative rho (up, down): 5.448E-01 0.000E+00
total cpu time spent up to now is 7.6 secs
total energy = -31.30763995 Ry
estimated scf accuracy < 7.60803410 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.0
total cpu time spent up to now is 7.8 secs
total energy = -25.85935315 Ry
estimated scf accuracy < 40.00183165 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
total cpu time spent up to now is 7.9 secs
total energy = -33.91641121 Ry
estimated scf accuracy < 0.82271193 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 7.9 secs
total energy = -34.33466842 Ry
estimated scf accuracy < 0.88103432 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 8.0 secs
total energy = -34.35182457 Ry
estimated scf accuracy < 1.06701883 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 8.1 secs
total energy = -34.31918809 Ry
estimated scf accuracy < 1.13078706 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 8.1 secs
total energy = -34.31664605 Ry
estimated scf accuracy < 1.06644948 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 8.2 secs
total energy = -34.31124023 Ry
estimated scf accuracy < 1.06778562 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 8.3 secs
total energy = -33.82052791 Ry
estimated scf accuracy < 1.05277953 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 6.231E-01 0.000E+00
total cpu time spent up to now is 8.4 secs
total energy = -34.29593073 Ry
estimated scf accuracy < 0.12787427 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.60E-03, avg # of iterations = 3.0
negative rho (up, down): 1.002E-02 0.000E+00
total cpu time spent up to now is 8.4 secs
total energy = -34.05849897 Ry
estimated scf accuracy < 0.93421388 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.60E-03, avg # of iterations = 2.0
negative rho (up, down): 3.665E-03 0.000E+00
total cpu time spent up to now is 8.5 secs
total energy = -34.06194659 Ry
estimated scf accuracy < 0.24799483 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.60E-03, avg # of iterations = 1.0
negative rho (up, down): 4.341E-03 0.000E+00
total cpu time spent up to now is 8.6 secs
total energy = -34.05782395 Ry
estimated scf accuracy < 0.13541402 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.60E-03, avg # of iterations = 1.0
negative rho (up, down): 1.945E-03 0.000E+00
total cpu time spent up to now is 8.7 secs
total energy = -34.02493907 Ry
estimated scf accuracy < 0.09853007 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.23E-03, avg # of iterations = 2.0
negative rho (up, down): 7.750E-04 0.000E+00
total cpu time spent up to now is 8.7 secs
total energy = -34.04412239 Ry
estimated scf accuracy < 0.01110675 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.39E-04, avg # of iterations = 3.0
negative rho (up, down): 1.560E-03 0.000E+00
total cpu time spent up to now is 8.8 secs
total energy = -34.04357982 Ry
estimated scf accuracy < 0.01076137 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.35E-04, avg # of iterations = 2.0
negative rho (up, down): 2.018E-04 0.000E+00
total cpu time spent up to now is 8.9 secs
total energy = -34.04495787 Ry
estimated scf accuracy < 0.00026681 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.34E-06, avg # of iterations = 3.0
total cpu time spent up to now is 9.0 secs
total energy = -34.04510175 Ry
estimated scf accuracy < 0.00005481 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.85E-07, avg # of iterations = 2.0
total cpu time spent up to now is 9.0 secs
total energy = -34.04510391 Ry
estimated scf accuracy < 0.00000621 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.76E-08, avg # of iterations = 3.0
total cpu time spent up to now is 9.1 secs
total energy = -34.04510685 Ry
estimated scf accuracy < 0.00000230 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.88E-08, avg # of iterations = 1.0
total cpu time spent up to now is 9.2 secs
total energy = -34.04510659 Ry
estimated scf accuracy < 0.00000079 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.91E-09, avg # of iterations = 2.0
total cpu time spent up to now is 9.3 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.32E-10, avg # of iterations = 2.0
total cpu time spent up to now is 9.4 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 4.1E-09 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.09E-11, avg # of iterations = 1.0
total cpu time spent up to now is 9.4 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 1.7E-09 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.15E-11, avg # of iterations = 2.0
total cpu time spent up to now is 9.5 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 8.5E-11 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.07E-12, avg # of iterations = 2.0
total cpu time spent up to now is 9.6 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 1.6E-11 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.04E-13, avg # of iterations = 2.0
total cpu time spent up to now is 9.7 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 1.3E-12 Ry
iteration # 29 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 9.7 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 2.6E-13 Ry
iteration # 30 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 9.8 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 2.8E-14 Ry
iteration # 31 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 9.9 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 8.9E-15 Ry
iteration # 32 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 9.9 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 3.8E-15 Ry
iteration # 33 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 10.0 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 6.8E-17 Ry
iteration # 34 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 10.1 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 1.3E-16 Ry
iteration # 35 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 10.1 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 8.2E-17 Ry
iteration # 36 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 10.2 secs
total energy = -34.04510683 Ry
estimated scf accuracy < 1.4E-17 Ry
iteration # 37 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 10.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
-23.4029 -10.5426 -8.3251 -5.8603
highest occupied level (ev): -5.8603
! total energy = -34.04510683 Ry
estimated scf accuracy < 4.5E-18 Ry
convergence has been achieved in 37 iterations
charge density from previous step
total cpu time spent up to now is 10.3 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 16.0
total cpu time spent up to now is 10.5 secs
total energy = -35.72792395 Ry
estimated scf accuracy < 22.45363887 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
negative rho (up, down): 4.978E-01 0.000E+00
total cpu time spent up to now is 10.6 secs
total energy = -30.90643014 Ry
estimated scf accuracy < 8.51037661 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
total cpu time spent up to now is 10.7 secs
total energy = -25.75901793 Ry
estimated scf accuracy < 40.54845974 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
total cpu time spent up to now is 10.8 secs
total energy = -33.88523986 Ry
estimated scf accuracy < 0.90770814 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 10.9 secs
total energy = -34.28703466 Ry
estimated scf accuracy < 0.78961966 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.87E-03, avg # of iterations = 1.0
total cpu time spent up to now is 10.9 secs
total energy = -34.27579064 Ry
estimated scf accuracy < 0.96871695 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.87E-03, avg # of iterations = 1.0
total cpu time spent up to now is 11.0 secs
total energy = -34.27846147 Ry
estimated scf accuracy < 0.93865117 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.87E-03, avg # of iterations = 1.0
total cpu time spent up to now is 11.1 secs
total energy = -34.27097358 Ry
estimated scf accuracy < 0.98172651 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.87E-03, avg # of iterations = 1.0
total cpu time spent up to now is 11.1 secs
total energy = -34.26202693 Ry
estimated scf accuracy < 0.97297729 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.87E-03, avg # of iterations = 1.0
negative rho (up, down): 3.403E-01 0.000E+00
total cpu time spent up to now is 11.2 secs
total energy = -33.73215633 Ry
estimated scf accuracy < 0.95625234 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.87E-03, avg # of iterations = 2.0
negative rho (up, down): 4.634E-01 0.000E+00
total cpu time spent up to now is 11.3 secs
total energy = -34.16428218 Ry
estimated scf accuracy < 0.31562610 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.95E-03, avg # of iterations = 1.0
negative rho (up, down): 8.907E-05 0.000E+00
total cpu time spent up to now is 11.4 secs
total energy = -33.99201933 Ry
estimated scf accuracy < 0.34187356 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.95E-03, avg # of iterations = 2.0
negative rho (up, down): 1.001E-03 0.000E+00
total cpu time spent up to now is 11.4 secs
total energy = -34.02022116 Ry
estimated scf accuracy < 0.01819077 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.27E-04, avg # of iterations = 2.0
negative rho (up, down): 5.308E-03 0.000E+00
total cpu time spent up to now is 11.5 secs
total energy = -34.02229699 Ry
estimated scf accuracy < 0.00352556 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.41E-05, avg # of iterations = 4.0
negative rho (up, down): 2.885E-03 0.000E+00
total cpu time spent up to now is 11.6 secs
total energy = -34.02352558 Ry
estimated scf accuracy < 0.02240146 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.41E-05, avg # of iterations = 2.0
negative rho (up, down): 1.411E-03 0.000E+00
total cpu time spent up to now is 11.7 secs
total energy = -34.02237208 Ry
estimated scf accuracy < 0.00928046 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.41E-05, avg # of iterations = 3.0
negative rho (up, down): 4.098E-03 0.000E+00
total cpu time spent up to now is 11.7 secs
total energy = -34.02422072 Ry
estimated scf accuracy < 0.00617344 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.41E-05, avg # of iterations = 3.0
negative rho (up, down): 8.125E-05 0.000E+00
total cpu time spent up to now is 11.8 secs
total energy = -34.02574337 Ry
estimated scf accuracy < 0.00162675 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.03E-05, avg # of iterations = 1.0
negative rho (up, down): 1.432E-07 0.000E+00
total cpu time spent up to now is 11.9 secs
total energy = -34.02503062 Ry
estimated scf accuracy < 0.00180236 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.03E-05, avg # of iterations = 2.0
total cpu time spent up to now is 12.0 secs
total energy = -34.02522296 Ry
estimated scf accuracy < 0.00005768 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.21E-07, avg # of iterations = 3.0
total cpu time spent up to now is 12.0 secs
total energy = -34.02525694 Ry
estimated scf accuracy < 0.00001926 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.41E-07, avg # of iterations = 2.0
total cpu time spent up to now is 12.1 secs
total energy = -34.02525927 Ry
estimated scf accuracy < 0.00000060 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.51E-09, avg # of iterations = 4.0
total cpu time spent up to now is 12.2 secs
total energy = -34.02525949 Ry
estimated scf accuracy < 0.00000261 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.51E-09, avg # of iterations = 3.0
total cpu time spent up to now is 12.3 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 4.2E-09 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.27E-11, avg # of iterations = 5.0
total cpu time spent up to now is 12.4 secs
total energy = -34.02525991 Ry
estimated scf accuracy < 8.0E-09 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.27E-11, avg # of iterations = 2.0
total cpu time spent up to now is 12.4 secs
total energy = -34.02525991 Ry
estimated scf accuracy < 3.8E-10 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.77E-12, avg # of iterations = 3.0
total cpu time spent up to now is 12.5 secs
total energy = -34.02525991 Ry
estimated scf accuracy < 9.0E-11 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.12E-12, avg # of iterations = 1.0
total cpu time spent up to now is 12.6 secs
total energy = -34.02525991 Ry
estimated scf accuracy < 4.8E-11 Ry
iteration # 29 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.05E-13, avg # of iterations = 2.0
total cpu time spent up to now is 12.7 secs
total energy = -34.02525991 Ry
estimated scf accuracy < 1.3E-13 Ry
iteration # 30 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 12.7 secs
total energy = -34.02525991 Ry
estimated scf accuracy < 3.2E-13 Ry
iteration # 31 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 12.8 secs
total energy = -34.02525991 Ry
estimated scf accuracy < 1.0E-13 Ry
iteration # 32 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 12.9 secs
total energy = -34.02525991 Ry
estimated scf accuracy < 3.3E-14 Ry
iteration # 33 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 12.9 secs
total energy = -34.02525991 Ry
estimated scf accuracy < 9.4E-15 Ry
iteration # 34 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 13.0 secs
total energy = -34.02525991 Ry
estimated scf accuracy < 3.3E-15 Ry
iteration # 35 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 13.1 secs
total energy = -34.02525991 Ry
estimated scf accuracy < 2.8E-16 Ry
iteration # 36 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 13.1 secs
total energy = -34.02525991 Ry
estimated scf accuracy < 5.6E-17 Ry
iteration # 37 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 13.2 secs
total energy = -34.02525991 Ry
estimated scf accuracy < 2.9E-16 Ry
iteration # 38 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 13.3 secs
total energy = -34.02525991 Ry
estimated scf accuracy < 9.4E-17 Ry
iteration # 39 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 13.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
-23.2261 -10.3326 -8.2985 -5.8205
highest occupied level (ev): -5.8205
! total energy = -34.02525991 Ry
estimated scf accuracy < 1.4E-18 Ry
convergence has been achieved in 39 iterations
ROUTINE_ZERO BEGINNING
check_charge 4.0000000000000062
zero_current : 0.09s CPU 0.09s WALL ( 2 calls)
ZERO CURRENT CALCULATED
routine_zero : 0.09s CPU 0.09s WALL ( 2 calls)
calcolo_i : 0.00s CPU 0.00s WALL ( 2 calls)
IONIC CURRENT CALCULATED
BEGIN: HARTREE & KOHN
check_charge 4.0000000000000062
check_charge 3.9999999999999050
hartree_curr : 0.03s CPU 0.04s WALL ( 2 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.03s CPU 0.03s WALL ( 2 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 0.53s CPU 0.58s WALL ( 4 calls)
kohn-first : 0.00s CPU 0.00s WALL ( 4 calls)
kohn-second : 0.00s CPU 0.00s WALL ( 4 calls)
KOHN POLARIZATION 1 COMPLETED
project : 0.57s CPU 0.64s WALL ( 5 calls)
kohn-first : 0.00s CPU 0.00s WALL ( 5 calls)
kohn-second : 0.00s CPU 0.00s WALL ( 5 calls)
KOHN POLARIZATION 2 COMPLETED
project : 0.64s CPU 0.71s WALL ( 6 calls)
kohn-first : 0.00s CPU 0.00s WALL ( 6 calls)
kohn-second : 0.00s CPU 0.00s WALL ( 6 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 0.76s CPU 0.86s WALL ( 2 calls)
KOHN CURRENT CALCULATED
total energy current: 0.170672182235E+00 0.514137897033E-01 -0.415067119769E+00
center of mass velocity of type 1: 0.216571054201E-01 0.250280869520E-01 -0.478096489241E-01
center of mass velocity of type 2: -0.270713817752E-02 -0.312851086900E-02 0.597620611552E-02
STEP 144 1.0449580000000000E-002
charge density from previous step
total cpu time spent up to now is 13.8 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 16.0
total cpu time spent up to now is 13.9 secs
total energy = -35.82867938 Ry
estimated scf accuracy < 23.56715694 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
negative rho (up, down): 5.397E-01 0.000E+00
total cpu time spent up to now is 14.0 secs
total energy = -31.07201243 Ry
estimated scf accuracy < 8.20792540 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
total cpu time spent up to now is 14.1 secs
total energy = -25.82688509 Ry
estimated scf accuracy < 40.76524550 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
total cpu time spent up to now is 14.2 secs
total energy = -33.90949318 Ry
estimated scf accuracy < 0.84398444 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 14.3 secs
total energy = -34.32523981 Ry
estimated scf accuracy < 0.89077214 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 14.3 secs
total energy = -34.33851002 Ry
estimated scf accuracy < 1.09476850 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 14.4 secs
total energy = -34.32992801 Ry
estimated scf accuracy < 1.14388826 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 14.5 secs
total energy = -34.30844352 Ry
estimated scf accuracy < 1.15367857 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 14.6 secs
total energy = -34.23897243 Ry
estimated scf accuracy < 1.10543342 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 2.102E-01 0.000E+00
total cpu time spent up to now is 14.6 secs
total energy = -33.80281508 Ry
estimated scf accuracy < 0.87934193 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 3.418E-01 0.000E+00
total cpu time spent up to now is 14.7 secs
total energy = -34.12542667 Ry
estimated scf accuracy < 0.14392074 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.80E-03, avg # of iterations = 1.0
negative rho (up, down): 3.362E-04 0.000E+00
total cpu time spent up to now is 14.8 secs
total energy = -34.01594042 Ry
estimated scf accuracy < 0.20784234 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.80E-03, avg # of iterations = 2.0
negative rho (up, down): 7.075E-04 0.000E+00
total cpu time spent up to now is 14.9 secs
total energy = -34.02850961 Ry
estimated scf accuracy < 0.02004193 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.51E-04, avg # of iterations = 2.0
negative rho (up, down): 9.483E-04 0.000E+00
total cpu time spent up to now is 14.9 secs
total energy = -34.02947078 Ry
estimated scf accuracy < 0.00680944 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.51E-05, avg # of iterations = 2.0
negative rho (up, down): 4.009E-04 0.000E+00
total cpu time spent up to now is 15.0 secs
total energy = -34.03076278 Ry
estimated scf accuracy < 0.00257727 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.22E-05, avg # of iterations = 1.0
negative rho (up, down): 2.041E-05 0.000E+00
total cpu time spent up to now is 15.1 secs
total energy = -34.03061000 Ry
estimated scf accuracy < 0.00236449 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.96E-05, avg # of iterations = 1.0
negative rho (up, down): 1.133E-05 0.000E+00
total cpu time spent up to now is 15.1 secs
total energy = -34.03080613 Ry
estimated scf accuracy < 0.00075159 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.39E-06, avg # of iterations = 1.0
negative rho (up, down): 1.424E-07 0.000E+00
total cpu time spent up to now is 15.2 secs
total energy = -34.03067112 Ry
estimated scf accuracy < 0.00103086 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.39E-06, avg # of iterations = 1.0
total cpu time spent up to now is 15.3 secs
total energy = -34.03061366 Ry
estimated scf accuracy < 0.00067396 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.42E-06, avg # of iterations = 1.0
total cpu time spent up to now is 15.4 secs
total energy = -34.03052234 Ry
estimated scf accuracy < 0.00040892 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.11E-06, avg # of iterations = 1.0
negative rho (up, down): 1.491E-08 0.000E+00
total cpu time spent up to now is 15.4 secs
total energy = -34.03051513 Ry
estimated scf accuracy < 0.00009230 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.15E-06, avg # of iterations = 2.0
total cpu time spent up to now is 15.5 secs
total energy = -34.03052995 Ry
estimated scf accuracy < 0.00000601 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.51E-08, avg # of iterations = 4.0
total cpu time spent up to now is 15.6 secs
total energy = -34.03053439 Ry
estimated scf accuracy < 0.00000217 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.72E-08, avg # of iterations = 1.0
total cpu time spent up to now is 15.6 secs
total energy = -34.03053400 Ry
estimated scf accuracy < 0.00000092 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.15E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.7 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.91E-09, avg # of iterations = 1.0
total cpu time spent up to now is 15.8 secs
total energy = -34.03053431 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.92E-10, avg # of iterations = 2.0
total cpu time spent up to now is 15.9 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 1.6E-09 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.03E-11, avg # of iterations = 3.0
total cpu time spent up to now is 15.9 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 3.0E-09 Ry
iteration # 29 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.03E-11, avg # of iterations = 2.0
total cpu time spent up to now is 16.0 secs
total energy = -34.03053431 Ry
estimated scf accuracy < 3.2E-10 Ry
iteration # 30 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.98E-12, avg # of iterations = 2.0
total cpu time spent up to now is 16.1 secs
total energy = -34.03053431 Ry
estimated scf accuracy < 1.0E-10 Ry
iteration # 31 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.29E-12, avg # of iterations = 2.0
total cpu time spent up to now is 16.2 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 2.2E-11 Ry
iteration # 32 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.77E-13, avg # of iterations = 1.0
total cpu time spent up to now is 16.2 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 1.1E-11 Ry
iteration # 33 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.41E-13, avg # of iterations = 3.0
total cpu time spent up to now is 16.3 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 2.6E-13 Ry
iteration # 34 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 16.4 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 3.0E-13 Ry
iteration # 35 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 16.5 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 1.9E-13 Ry
iteration # 36 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 16.5 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 1.1E-15 Ry
iteration # 37 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 16.6 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 1.2E-15 Ry
iteration # 38 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 16.7 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 7.3E-16 Ry
iteration # 39 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 16.8 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 1.2E-16 Ry
iteration # 40 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 16.8 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 1.2E-17 Ry
iteration # 41 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 16.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
-23.2712 -10.3879 -8.3040 -5.8306
highest occupied level (ev): -5.8306
! total energy = -34.03053432 Ry
estimated scf accuracy < 9.5E-18 Ry
convergence has been achieved in 41 iterations
charge density from previous step
total cpu time spent up to now is 17.0 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 17.0
total cpu time spent up to now is 17.1 secs
total energy = -35.72669438 Ry
estimated scf accuracy < 22.58246547 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
negative rho (up, down): 5.015E-01 0.000E+00
total cpu time spent up to now is 17.2 secs
total energy = -30.84869320 Ry
estimated scf accuracy < 8.56380690 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
total cpu time spent up to now is 17.4 secs
total energy = -25.81184079 Ry
estimated scf accuracy < 41.00424610 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
total cpu time spent up to now is 17.5 secs
total energy = -33.88653217 Ry
estimated scf accuracy < 0.87234437 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
total cpu time spent up to now is 17.6 secs
total energy = -34.31695864 Ry
estimated scf accuracy < 0.92086892 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 17.6 secs
total energy = -34.30408472 Ry
estimated scf accuracy < 1.15191788 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 17.7 secs
total energy = -34.33533081 Ry
estimated scf accuracy < 1.12854523 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 17.8 secs
total energy = -34.13689583 Ry
estimated scf accuracy < 1.26776146 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 17.9 secs
total energy = -34.10502164 Ry
estimated scf accuracy < 0.69134970 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.64E-03, avg # of iterations = 1.0
negative rho (up, down): 2.887E-01 0.000E+00
total cpu time spent up to now is 18.0 secs
total energy = -33.84211231 Ry
estimated scf accuracy < 0.53153057 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.64E-03, avg # of iterations = 3.0
negative rho (up, down): 4.058E-01 0.000E+00
total cpu time spent up to now is 18.1 secs
total energy = -34.11458555 Ry
estimated scf accuracy < 0.23456465 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.93E-03, avg # of iterations = 1.0
negative rho (up, down): 4.306E-04 0.000E+00
total cpu time spent up to now is 18.2 secs
total energy = -33.96821956 Ry
estimated scf accuracy < 0.23062597 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.88E-03, avg # of iterations = 2.0
negative rho (up, down): 2.932E-04 0.000E+00
total cpu time spent up to now is 18.3 secs
total energy = -34.01357760 Ry
estimated scf accuracy < 0.01151830 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.44E-04, avg # of iterations = 2.0
negative rho (up, down): 1.396E-04 0.000E+00
total cpu time spent up to now is 18.5 secs
total energy = -34.00995834 Ry
estimated scf accuracy < 0.01015727 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.27E-04, avg # of iterations = 2.0
negative rho (up, down): 1.252E-07 0.000E+00
total cpu time spent up to now is 18.6 secs
total energy = -34.01151600 Ry
estimated scf accuracy < 0.00042214 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.28E-06, avg # of iterations = 2.0
total cpu time spent up to now is 18.7 secs
total energy = -34.01142625 Ry
estimated scf accuracy < 0.00046005 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.28E-06, avg # of iterations = 2.0
negative rho (up, down): 1.966E-06 0.000E+00
total cpu time spent up to now is 18.9 secs
total energy = -34.01152231 Ry
estimated scf accuracy < 0.00000731 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.13E-08, avg # of iterations = 5.0
total cpu time spent up to now is 19.0 secs
total energy = -34.01152706 Ry
estimated scf accuracy < 0.00001446 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.13E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.1 secs
total energy = -34.01152774 Ry
estimated scf accuracy < 0.00000254 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.17E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.2 secs
total energy = -34.01152804 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.49E-09, avg # of iterations = 3.0
total cpu time spent up to now is 19.3 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 3.6E-09 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.54E-11, avg # of iterations = 4.0
total cpu time spent up to now is 19.5 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 8.9E-09 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.54E-11, avg # of iterations = 2.0
total cpu time spent up to now is 19.6 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 3.7E-09 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.54E-11, avg # of iterations = 2.0
total cpu time spent up to now is 19.7 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 3.1E-10 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.83E-12, avg # of iterations = 1.0
total cpu time spent up to now is 19.8 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 8.0E-11 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.99E-13, avg # of iterations = 2.0
total cpu time spent up to now is 19.9 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 5.1E-13 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 19.9 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 3.0E-13 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 20.0 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 6.4E-15 Ry
iteration # 29 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 20.1 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 7.4E-15 Ry
iteration # 30 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 20.2 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 1.8E-14 Ry
iteration # 31 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 20.3 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 1.8E-14 Ry
iteration # 32 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 20.4 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 3.2E-14 Ry
iteration # 33 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 20.5 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 2.1E-14 Ry
iteration # 34 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 20.6 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 8.4E-16 Ry
iteration # 35 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 20.6 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 3.6E-16 Ry
iteration # 36 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 20.7 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 3.1E-16 Ry
iteration # 37 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 20.8 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 3.1E-16 Ry
iteration # 38 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 20.9 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 3.0E-16 Ry
iteration # 39 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 21.0 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 5.3E-17 Ry
iteration # 40 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 21.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
-23.1159 -10.1985 -8.2810 -5.7957
highest occupied level (ev): -5.7957
! total energy = -34.01152812 Ry
estimated scf accuracy < 4.1E-18 Ry
convergence has been achieved in 40 iterations
ROUTINE_ZERO BEGINNING
check_charge 3.9999999999999880
zero_current : 0.14s CPU 0.15s WALL ( 3 calls)
ZERO CURRENT CALCULATED
routine_zero : 0.14s CPU 0.15s WALL ( 3 calls)
calcolo_i : 0.00s CPU 0.00s WALL ( 3 calls)
IONIC CURRENT CALCULATED
BEGIN: HARTREE & KOHN
check_charge 3.9999999999999880
check_charge 4.0000000000000435
hartree_curr : 0.05s CPU 0.06s WALL ( 3 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.05s CPU 0.05s WALL ( 3 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 0.84s CPU 0.93s WALL ( 7 calls)
kohn-first : 0.00s CPU 0.00s WALL ( 7 calls)
kohn-second : 0.00s CPU 0.00s WALL ( 7 calls)
KOHN POLARIZATION 1 COMPLETED
project : 1.02s CPU 1.16s WALL ( 8 calls)
kohn-first : 0.00s CPU 0.00s WALL ( 8 calls)
kohn-second : 0.00s CPU 0.00s WALL ( 8 calls)
KOHN POLARIZATION 2 COMPLETED
project : 1.21s CPU 1.38s WALL ( 9 calls)
kohn-first : 0.00s CPU 0.00s WALL ( 9 calls)
kohn-second : 0.00s CPU 0.00s WALL ( 9 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 1.41s CPU 1.61s WALL ( 3 calls)
KOHN CURRENT CALCULATED
total energy current: 0.138930035525E+00 0.521181456658E-01 -0.321134926480E+00
center of mass velocity of type 1: 0.206368127752E-01 0.245365426030E-01 -0.445024814491E-01
center of mass velocity of type 2: -0.257960159690E-02 -0.306706782538E-02 0.556281018114E-02
REPETITION 1
charge density from previous step
total cpu time spent up to now is 22.0 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 15.0
total cpu time spent up to now is 22.2 secs
total energy = -35.85638093 Ry
estimated scf accuracy < 23.91231013 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
negative rho (up, down): 5.171E-01 0.000E+00
total cpu time spent up to now is 22.3 secs
total energy = -31.11541519 Ry
estimated scf accuracy < 8.03741391 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
total cpu time spent up to now is 22.5 secs
total energy = -26.08766785 Ry
estimated scf accuracy < 40.09858072 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
total cpu time spent up to now is 22.6 secs
total energy = -33.94840166 Ry
estimated scf accuracy < 0.75552473 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.44E-03, avg # of iterations = 2.0
total cpu time spent up to now is 22.7 secs
total energy = -34.32360042 Ry
estimated scf accuracy < 0.90695279 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.44E-03, avg # of iterations = 1.0
total cpu time spent up to now is 22.8 secs
total energy = -34.33226454 Ry
estimated scf accuracy < 1.08611135 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.44E-03, avg # of iterations = 1.0
total cpu time spent up to now is 22.9 secs
total energy = -34.32768670 Ry
estimated scf accuracy < 1.12527724 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.44E-03, avg # of iterations = 1.0
total cpu time spent up to now is 23.0 secs
total energy = -34.30013376 Ry
estimated scf accuracy < 1.14532138 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.44E-03, avg # of iterations = 1.0
total cpu time spent up to now is 23.0 secs
total energy = -34.19992380 Ry
estimated scf accuracy < 1.07976578 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.44E-03, avg # of iterations = 1.0
negative rho (up, down): 2.272E-01 0.000E+00
total cpu time spent up to now is 23.1 secs
total energy = -33.84029045 Ry
estimated scf accuracy < 0.73704850 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.21E-03, avg # of iterations = 2.0
negative rho (up, down): 3.128E-01 0.000E+00
total cpu time spent up to now is 23.2 secs
total energy = -34.10888891 Ry
estimated scf accuracy < 0.14679455 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.83E-03, avg # of iterations = 1.0
negative rho (up, down): 4.250E-04 0.000E+00
total cpu time spent up to now is 23.3 secs
total energy = -34.01434275 Ry
estimated scf accuracy < 0.17363664 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.83E-03, avg # of iterations = 2.0
negative rho (up, down): 1.009E-03 0.000E+00
total cpu time spent up to now is 23.4 secs
total energy = -34.02847462 Ry
estimated scf accuracy < 0.01106863 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.38E-04, avg # of iterations = 2.0
negative rho (up, down): 1.134E-03 0.000E+00
total cpu time spent up to now is 23.5 secs
total energy = -34.02970721 Ry
estimated scf accuracy < 0.00360459 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.51E-05, avg # of iterations = 2.0
negative rho (up, down): 4.416E-04 0.000E+00
total cpu time spent up to now is 23.6 secs
total energy = -34.03048000 Ry
estimated scf accuracy < 0.00262412 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.28E-05, avg # of iterations = 1.0
negative rho (up, down): 4.761E-06 0.000E+00
total cpu time spent up to now is 23.7 secs
total energy = -34.03041757 Ry
estimated scf accuracy < 0.00186834 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.34E-05, avg # of iterations = 2.0
negative rho (up, down): 3.565E-05 0.000E+00
total cpu time spent up to now is 23.8 secs
total energy = -34.03064981 Ry
estimated scf accuracy < 0.00034704 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.34E-06, avg # of iterations = 2.0
negative rho (up, down): 3.387E-06 0.000E+00
total cpu time spent up to now is 23.9 secs
total energy = -34.03059343 Ry
estimated scf accuracy < 0.00053986 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.34E-06, avg # of iterations = 1.0
total cpu time spent up to now is 24.0 secs
total energy = -34.03055037 Ry
estimated scf accuracy < 0.00031692 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.96E-06, avg # of iterations = 1.0
total cpu time spent up to now is 24.1 secs
total energy = -34.03052834 Ry
estimated scf accuracy < 0.00013082 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.64E-06, avg # of iterations = 1.0
total cpu time spent up to now is 24.2 secs
total energy = -34.03052777 Ry
estimated scf accuracy < 0.00003720 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.65E-07, avg # of iterations = 2.0
total cpu time spent up to now is 24.3 secs
total energy = -34.03053161 Ry
estimated scf accuracy < 0.00000637 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.96E-08, avg # of iterations = 3.0
total cpu time spent up to now is 24.4 secs
total energy = -34.03053429 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.69E-09, avg # of iterations = 3.0
total cpu time spent up to now is 24.5 secs
total energy = -34.03053431 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.32E-09, avg # of iterations = 2.0
total cpu time spent up to now is 24.6 secs
total energy = -34.03053431 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.28E-10, avg # of iterations = 2.0
total cpu time spent up to now is 24.7 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 1.4E-09 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.75E-11, avg # of iterations = 3.0
total cpu time spent up to now is 24.8 secs
total energy = -34.03053431 Ry
estimated scf accuracy < 6.9E-09 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.75E-11, avg # of iterations = 2.0
total cpu time spent up to now is 24.9 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 1.1E-09 Ry
iteration # 29 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.34E-11, avg # of iterations = 2.0
total cpu time spent up to now is 25.0 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 1.6E-11 Ry
iteration # 30 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.03E-13, avg # of iterations = 3.0
total cpu time spent up to now is 25.1 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 1.0E-12 Ry
iteration # 31 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 25.2 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 1.2E-11 Ry
iteration # 32 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 25.3 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 8.3E-14 Ry
iteration # 33 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 25.4 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 1.8E-13 Ry
iteration # 34 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 25.5 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 1.4E-13 Ry
iteration # 35 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 25.6 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 2.2E-14 Ry
iteration # 36 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 25.7 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 6.5E-15 Ry
iteration # 37 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 25.8 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 5.9E-17 Ry
iteration # 38 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 25.9 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 8.5E-16 Ry
iteration # 39 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 26.0 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 7.2E-16 Ry
iteration # 40 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 26.1 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 1.1E-15 Ry
iteration # 41 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 26.2 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 1.1E-15 Ry
iteration # 42 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 26.3 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 5.4E-17 Ry
iteration # 43 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 26.4 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 4.8E-17 Ry
iteration # 44 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 26.5 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 6.4E-17 Ry
iteration # 45 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 26.6 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 2.2E-16 Ry
iteration # 46 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 26.8 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 2.6E-16 Ry
iteration # 47 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 26.8 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 2.7E-16 Ry
iteration # 48 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 26.9 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 2.1E-16 Ry
iteration # 49 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 27.0 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 2.8E-16 Ry
iteration # 50 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 27.1 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 6.3E-17 Ry
iteration # 51 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 27.2 secs
total energy = -34.03053432 Ry
estimated scf accuracy < 3.1E-17 Ry
iteration # 52 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 27.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
-23.2712 -10.3879 -8.3040 -5.8306
highest occupied level (ev): -5.8306
! total energy = -34.03053432 Ry
estimated scf accuracy < 8.8E-18 Ry
convergence has been achieved in 52 iterations
charge density from previous step
total cpu time spent up to now is 27.4 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 16.0
total cpu time spent up to now is 27.6 secs
total energy = -35.75125752 Ry
estimated scf accuracy < 22.90840629 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
negative rho (up, down): 4.834E-01 0.000E+00
total cpu time spent up to now is 27.7 secs
total energy = -30.81564091 Ry
estimated scf accuracy < 8.62346514 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
total cpu time spent up to now is 27.9 secs
total energy = -25.96266174 Ry
estimated scf accuracy < 40.57252349 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
total cpu time spent up to now is 28.0 secs
total energy = -33.90470739 Ry
estimated scf accuracy < 0.83039923 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 28.1 secs
total energy = -34.29424024 Ry
estimated scf accuracy < 0.86042726 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 28.2 secs
total energy = -34.28562013 Ry
estimated scf accuracy < 1.05943786 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 28.3 secs
total energy = -34.29275109 Ry
estimated scf accuracy < 1.03961305 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 28.4 secs
total energy = -34.23907237 Ry
estimated scf accuracy < 1.10387129 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 28.5 secs
total energy = -34.09153155 Ry
estimated scf accuracy < 0.96915794 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 2.359E-01 0.000E+00
total cpu time spent up to now is 28.6 secs
total energy = -33.91040885 Ry
estimated scf accuracy < 0.44014508 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.50E-03, avg # of iterations = 2.0
negative rho (up, down): 2.901E-01 0.000E+00
total cpu time spent up to now is 28.6 secs
total energy = -34.06722506 Ry
estimated scf accuracy < 0.08326137 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.04E-03, avg # of iterations = 1.0
negative rho (up, down): 9.285E-03 0.000E+00
total cpu time spent up to now is 28.7 secs
total energy = -34.01646236 Ry
estimated scf accuracy < 0.11385807 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.04E-03, avg # of iterations = 1.0
negative rho (up, down): 1.033E-02 0.000E+00
total cpu time spent up to now is 28.8 secs
total energy = -34.01152531 Ry
estimated scf accuracy < 0.05499495 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.87E-04, avg # of iterations = 1.0
negative rho (up, down): 6.864E-03 0.000E+00
total cpu time spent up to now is 28.9 secs
total energy = -34.01158710 Ry
estimated scf accuracy < 0.02246569 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.81E-04, avg # of iterations = 1.0
negative rho (up, down): 8.751E-03 0.000E+00
total cpu time spent up to now is 29.0 secs
total energy = -34.01318861 Ry
estimated scf accuracy < 0.01441502 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.80E-04, avg # of iterations = 1.0
negative rho (up, down): 2.767E-04 0.000E+00
total cpu time spent up to now is 29.1 secs
total energy = -34.00979627 Ry
estimated scf accuracy < 0.01619829 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.80E-04, avg # of iterations = 2.0
negative rho (up, down): 2.619E-05 0.000E+00
total cpu time spent up to now is 29.2 secs
total energy = -34.01116436 Ry
estimated scf accuracy < 0.00225626 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.82E-05, avg # of iterations = 2.0
negative rho (up, down): 1.071E-05 0.000E+00
total cpu time spent up to now is 29.3 secs
total energy = -34.01148523 Ry
estimated scf accuracy < 0.00027737 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.47E-06, avg # of iterations = 2.0
total cpu time spent up to now is 29.4 secs
total energy = -34.01151714 Ry
estimated scf accuracy < 0.00004696 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.87E-07, avg # of iterations = 4.0
total cpu time spent up to now is 29.5 secs
total energy = -34.01152751 Ry
estimated scf accuracy < 0.00000322 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.02E-08, avg # of iterations = 3.0
total cpu time spent up to now is 29.6 secs
total energy = -34.01152813 Ry
estimated scf accuracy < 0.00000069 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.66E-09, avg # of iterations = 2.0
total cpu time spent up to now is 29.7 secs
total energy = -34.01152811 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.64E-09, avg # of iterations = 2.0
total cpu time spent up to now is 29.8 secs
total energy = -34.01152810 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.70E-10, avg # of iterations = 2.0
total cpu time spent up to now is 29.9 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 2.0E-09 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.54E-11, avg # of iterations = 4.0
total cpu time spent up to now is 30.0 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 1.8E-09 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.31E-11, avg # of iterations = 2.0
total cpu time spent up to now is 30.1 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 2.9E-10 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.58E-12, avg # of iterations = 2.0
total cpu time spent up to now is 30.2 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 8.6E-12 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.08E-13, avg # of iterations = 4.0
total cpu time spent up to now is 30.3 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 2.5E-11 Ry
iteration # 29 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.08E-13, avg # of iterations = 2.0
total cpu time spent up to now is 30.5 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 4.0E-12 Ry
iteration # 30 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 30.6 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 8.1E-14 Ry
iteration # 31 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 30.7 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 7.9E-14 Ry
iteration # 32 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 30.8 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 3.0E-14 Ry
iteration # 33 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 30.9 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 2.4E-15 Ry
iteration # 34 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 31.0 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 1.2E-15 Ry
iteration # 35 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 31.1 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 2.3E-17 Ry
iteration # 36 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 31.2 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 5.4E-17 Ry
iteration # 37 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 31.3 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 5.9E-17 Ry
iteration # 38 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 31.3 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 4.3E-17 Ry
iteration # 39 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 31.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
-23.1159 -10.1985 -8.2810 -5.7957
highest occupied level (ev): -5.7957
! total energy = -34.01152812 Ry
estimated scf accuracy < 6.7E-18 Ry
convergence has been achieved in 39 iterations
ROUTINE_ZERO BEGINNING
check_charge 3.9999999999999605
zero_current : 0.19s CPU 0.21s WALL ( 4 calls)
ZERO CURRENT CALCULATED
routine_zero : 0.19s CPU 0.21s WALL ( 4 calls)
calcolo_i : 0.01s CPU 0.01s WALL ( 4 calls)
IONIC CURRENT CALCULATED
BEGIN: HARTREE & KOHN
check_charge 3.9999999999999605
check_charge 4.0000000000000115
hartree_curr : 0.07s CPU 0.09s WALL ( 4 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.06s CPU 0.06s WALL ( 4 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 1.39s CPU 1.59s WALL ( 10 calls)
kohn-first : 0.00s CPU 0.00s WALL ( 10 calls)
kohn-second : 0.00s CPU 0.00s WALL ( 10 calls)
KOHN POLARIZATION 1 COMPLETED
project : 1.60s CPU 1.83s WALL ( 11 calls)
kohn-first : 0.00s CPU 0.00s WALL ( 11 calls)
kohn-second : 0.00s CPU 0.00s WALL ( 11 calls)
KOHN POLARIZATION 2 COMPLETED
project : 1.78s CPU 2.03s WALL ( 12 calls)
kohn-first : 0.00s CPU 0.00s WALL ( 12 calls)
kohn-second : 0.00s CPU 0.00s WALL ( 12 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 2.06s CPU 2.35s WALL ( 4 calls)
KOHN CURRENT CALCULATED
total energy current: 0.138930078593E+00 0.521181618238E-01 -0.321134967620E+00
center of mass velocity of type 1: 0.206368127752E-01 0.245365426030E-01 -0.445024814491E-01
center of mass velocity of type 2: -0.257960159690E-02 -0.306706782538E-02 0.556281018114E-02
STEP 147 1.0667279999999999E-002 > 146
Finished reading trajectory traj/cp at step 147
init_run : 0.10s CPU 0.11s WALL ( 1 calls)
electrons : 23.88s CPU 28.71s WALL ( 8 calls)
update_pot : 0.48s CPU 0.61s WALL ( 12 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.04s CPU 0.05s WALL ( 1 calls)
hinit0 : 0.03s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 6.53s CPU 7.11s WALL ( 330 calls)
sum_band : 2.52s CPU 2.69s WALL ( 342 calls)
v_of_rho : 13.32s CPU 16.77s WALL ( 343 calls)
mix_rho : 1.79s CPU 2.50s WALL ( 330 calls)
Called by c_bands:
init_us_2 : 0.41s CPU 0.45s WALL ( 681 calls)
regterg : 6.19s CPU 6.73s WALL ( 330 calls)
Called by *egterg:
rdiaghg : 0.04s CPU 0.04s WALL ( 1104 calls)
h_psi : 7.14s CPU 7.85s WALL ( 1392 calls)
g_psi : 0.02s CPU 0.02s WALL ( 773 calls)
Called by h_psi:
h_psi:calbec : 0.31s CPU 0.33s WALL ( 1392 calls)
vloc_psi : 6.64s CPU 7.32s WALL ( 1392 calls)
add_vuspsi : 0.16s CPU 0.17s WALL ( 1392 calls)
General routines
calbec : 0.39s CPU 0.42s WALL ( 1760 calls)
fft : 4.79s CPU 5.50s WALL ( 2748 calls)
ffts : 0.68s CPU 0.72s WALL ( 366 calls)
fftw : 6.98s CPU 7.68s WALL ( 5860 calls)
Parallel routines
PWSCF : 26.92s CPU 32.27s WALL
This run was terminated on: 22:22: 7 19May2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink