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...

5408 lines
184 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.6.7GPU starts on 19May2021 at 22:20:51
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 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 15.0
total cpu time spent up to now is 0.6 secs
total energy = -35.90605252 Ry
estimated scf accuracy < 25.76345109 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): 4.642E-01 0.000E+00
total cpu time spent up to now is 0.7 secs
total energy = -31.83457077 Ry
estimated scf accuracy < 6.02776772 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 0.8 secs
total energy = -27.45680300 Ry
estimated scf accuracy < 35.00015975 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
negative rho (up, down): 1.561E-04 0.000E+00
total cpu time spent up to now is 0.9 secs
total energy = -34.08362936 Ry
estimated scf accuracy < 0.45186602 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.65E-03, avg # of iterations = 3.0
negative rho (up, down): 5.924E-04 0.000E+00
total cpu time spent up to now is 1.0 secs
total energy = -34.63753948 Ry
estimated scf accuracy < 2.15185949 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.65E-03, avg # of iterations = 1.0
negative rho (up, down): 2.027E-04 0.000E+00
total cpu time spent up to now is 1.1 secs
total energy = -34.65138978 Ry
estimated scf accuracy < 2.35471412 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.65E-03, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -34.27132445 Ry
estimated scf accuracy < 2.46415230 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.65E-03, avg # of iterations = 2.0
negative rho (up, down): 2.595E-02 0.000E+00
total cpu time spent up to now is 1.2 secs
total energy = -34.15407823 Ry
estimated scf accuracy < 1.33802646 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.65E-03, avg # of iterations = 1.0
negative rho (up, down): 3.500E-02 0.000E+00
total cpu time spent up to now is 1.3 secs
total energy = -34.13124483 Ry
estimated scf accuracy < 0.79353519 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.65E-03, avg # of iterations = 1.0
negative rho (up, down): 4.242E-01 0.000E+00
total cpu time spent up to now is 1.3 secs
total energy = -33.88817009 Ry
estimated scf accuracy < 0.61698971 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.65E-03, avg # of iterations = 3.0
negative rho (up, down): 4.500E-01 0.000E+00
total cpu time spent up to now is 1.4 secs
total energy = -34.12733222 Ry
estimated scf accuracy < 0.14538264 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.82E-03, avg # of iterations = 1.0
negative rho (up, down): 2.246E-03 0.000E+00
total cpu time spent up to now is 1.5 secs
total energy = -34.01858442 Ry
estimated scf accuracy < 0.16150554 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.82E-03, avg # of iterations = 2.0
negative rho (up, down): 1.191E-03 0.000E+00
total cpu time spent up to now is 1.5 secs
total energy = -34.03240855 Ry
estimated scf accuracy < 0.00701915 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.77E-05, avg # of iterations = 3.0
negative rho (up, down): 3.116E-04 0.000E+00
total cpu time spent up to now is 1.6 secs
total energy = -34.03504773 Ry
estimated scf accuracy < 0.00143964 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.80E-05, avg # of iterations = 2.0
negative rho (up, down): 9.716E-05 0.000E+00
total cpu time spent up to now is 1.7 secs
total energy = -34.03576846 Ry
estimated scf accuracy < 0.00184144 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.80E-05, avg # of iterations = 2.0
negative rho (up, down): 1.160E-05 0.000E+00
total cpu time spent up to now is 1.8 secs
total energy = -34.03492984 Ry
estimated scf accuracy < 0.00246419 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.80E-05, avg # of iterations = 2.0
negative rho (up, down): 4.613E-07 0.000E+00
total cpu time spent up to now is 1.8 secs
total energy = -34.03528163 Ry
estimated scf accuracy < 0.00009968 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.25E-06, avg # of iterations = 2.0
negative rho (up, down): 3.451E-05 0.000E+00
total cpu time spent up to now is 1.9 secs
total energy = -34.03529478 Ry
estimated scf accuracy < 0.00003666 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.58E-07, avg # of iterations = 3.0
negative rho (up, down): 3.614E-06 0.000E+00
total cpu time spent up to now is 2.0 secs
total energy = -34.03530008 Ry
estimated scf accuracy < 0.00005725 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.58E-07, avg # of iterations = 1.0
negative rho (up, down): 2.648E-07 0.000E+00
total cpu time spent up to now is 2.0 secs
total energy = -34.03530054 Ry
estimated scf accuracy < 0.00001973 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.47E-07, avg # of iterations = 1.0
negative rho (up, down): 2.599E-08 0.000E+00
total cpu time spent up to now is 2.1 secs
total energy = -34.03529785 Ry
estimated scf accuracy < 0.00001228 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.54E-07, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
total energy = -34.03529900 Ry
estimated scf accuracy < 0.00000145 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-08, avg # of iterations = 3.0
total cpu time spent up to now is 2.2 secs
total energy = -34.03529949 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.11E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.3 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.11E-10, avg # of iterations = 2.0
total cpu time spent up to now is 2.4 secs
total energy = -34.03529949 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.43E-10, avg # of iterations = 2.0
total cpu time spent up to now is 2.5 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 2.1E-10 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.67E-12, avg # of iterations = 4.0
total cpu time spent up to now is 2.5 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 2.5E-10 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.67E-12, avg # of iterations = 2.0
total cpu time spent up to now is 2.6 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 1.5E-11 Ry
iteration # 29 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.83E-13, avg # of iterations = 3.0
total cpu time spent up to now is 2.7 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 3.3E-11 Ry
iteration # 30 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.83E-13, avg # of iterations = 2.0
total cpu time spent up to now is 2.7 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 1.6E-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 2.8 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 4.1E-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 2.9 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 9.2E-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 2.9 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 5.1E-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 3.0 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 5.4E-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 3.1 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 2.1E-15 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 = -34.03529950 Ry
estimated scf accuracy < 4.3E-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 3.2 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 3.8E-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 3.3 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 9.1E-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
total energy = -34.03529950 Ry
estimated scf accuracy < 3.4E-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 3.4 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 1.9E-16 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 3.5 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 2.8E-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 3.5 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 3.5E-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 3.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
-23.3126 -10.4360 -8.3118 -5.8400
highest occupied level (ev): -5.8400
! total energy = -34.03529950 Ry
estimated scf accuracy < 6.3E-18 Ry
convergence has been achieved in 43 iterations
charge density from previous step
total cpu time spent up to now is 3.6 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 3.8 secs
total energy = -35.78552473 Ry
estimated scf accuracy < 23.10872532 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): 5.018E-01 0.000E+00
total cpu time spent up to now is 3.9 secs
total energy = -30.97231716 Ry
estimated scf accuracy < 8.35106938 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 4.0 secs
total energy = -25.87136149 Ry
estimated scf accuracy < 40.37534855 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 4.1 secs
total energy = -33.90375494 Ry
estimated scf accuracy < 0.85683679 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 4.1 secs
total energy = -34.30386338 Ry
estimated scf accuracy < 0.83061107 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 4.2 secs
total energy = -34.30448934 Ry
estimated scf accuracy < 1.03953562 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 4.3 secs
total energy = -34.31165545 Ry
estimated scf accuracy < 1.04342149 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 4.3 secs
total energy = -34.25606284 Ry
estimated scf accuracy < 1.10488617 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 4.4 secs
total energy = -34.11982315 Ry
estimated scf accuracy < 0.96628662 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): 2.301E-01 0.000E+00
total cpu time spent up to now is 4.5 secs
total energy = -33.90905364 Ry
estimated scf accuracy < 0.47652626 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.96E-03, avg # of iterations = 2.0
negative rho (up, down): 2.824E-01 0.000E+00
total cpu time spent up to now is 4.5 secs
total energy = -34.07811647 Ry
estimated scf accuracy < 0.10063891 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-03, avg # of iterations = 1.0
negative rho (up, down): 4.787E-03 0.000E+00
total cpu time spent up to now is 4.6 secs
total energy = -34.01314228 Ry
estimated scf accuracy < 0.10802443 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-03, avg # of iterations = 2.0
negative rho (up, down): 4.499E-03 0.000E+00
total cpu time spent up to now is 4.7 secs
total energy = -34.02321661 Ry
estimated scf accuracy < 0.00600364 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.50E-05, avg # of iterations = 2.0
negative rho (up, down): 2.637E-03 0.000E+00
total cpu time spent up to now is 4.7 secs
total energy = -34.02433915 Ry
estimated scf accuracy < 0.00181460 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.27E-05, avg # of iterations = 2.0
negative rho (up, down): 1.726E-03 0.000E+00
total cpu time spent up to now is 4.8 secs
total energy = -34.02475867 Ry
estimated scf accuracy < 0.00097141 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.21E-05, avg # of iterations = 1.0
negative rho (up, down): 9.356E-05 0.000E+00
total cpu time spent up to now is 4.9 secs
total energy = -34.02522176 Ry
estimated scf accuracy < 0.00079474 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.93E-06, avg # of iterations = 2.0
negative rho (up, down): 6.072E-06 0.000E+00
total cpu time spent up to now is 4.9 secs
total energy = -34.02530290 Ry
estimated scf accuracy < 0.00032010 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.00E-06, avg # of iterations = 1.0
negative rho (up, down): 2.533E-08 0.000E+00
total cpu time spent up to now is 5.0 secs
total energy = -34.02527520 Ry
estimated scf accuracy < 0.00020537 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.57E-06, avg # of iterations = 1.0
total cpu time spent up to now is 5.1 secs
total energy = -34.02525788 Ry
estimated scf accuracy < 0.00009822 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.23E-06, avg # of iterations = 1.0
total cpu time spent up to now is 5.1 secs
total energy = -34.02525645 Ry
estimated scf accuracy < 0.00002437 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.05E-07, avg # of iterations = 2.0
total cpu time spent up to now is 5.2 secs
total energy = -34.02525849 Ry
estimated scf accuracy < 0.00000322 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.03E-08, avg # of iterations = 3.0
total cpu time spent up to now is 5.3 secs
total energy = -34.02525991 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.26E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.4 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.31E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.4 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.71E-10, avg # of iterations = 3.0
total cpu time spent up to now is 5.5 secs
total energy = -34.02525991 Ry
estimated scf accuracy < 3.9E-09 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.89E-11, avg # of iterations = 1.0
total cpu time spent up to now is 5.6 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 1.3E-09 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.66E-11, avg # of iterations = 2.0
total cpu time spent up to now is 5.6 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 7.9E-11 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.83E-13, avg # of iterations = 3.0
total cpu time spent up to now is 5.7 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 7.8E-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 5.8 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 6.0E-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 5.8 secs
total energy = -34.02525990 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 = 1.0
total cpu time spent up to now is 5.9 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 4.9E-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 6.0 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 2.9E-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 6.1 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 8.6E-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 6.1 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 3.0E-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 6.2 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 2.5E-15 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 6.3 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 5.1E-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 6.3 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 2.6E-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 6.4 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 6.1E-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 6.5 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 2.6E-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 6.5 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 < 7.2E-18 Ry
convergence has been achieved in 40 iterations
ROUTINE_ZERO BEGINNING
check_charge 4.0000000000000169
zero_current : 0.04s CPU 0.04s WALL ( 1 calls)
ZERO CURRENT CALCULATED
routine_zero : 0.04s CPU 0.04s WALL ( 1 calls)
calcolo_i : 0.00s CPU 0.00s WALL ( 1 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 6.6 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 18.0
total cpu time spent up to now is 6.8 secs
total energy = -35.68554914 Ry
estimated scf accuracy < 21.97823386 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): 5.253E-01 0.000E+00
total cpu time spent up to now is 6.9 secs
total energy = -31.01014927 Ry
estimated scf accuracy < 8.20280249 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 7.0 secs
total energy = -25.75340070 Ry
estimated scf accuracy < 41.18804655 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 7.1 secs
total energy = -33.88101199 Ry
estimated scf accuracy < 0.86729879 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 7.2 secs
total energy = -34.32542417 Ry
estimated scf accuracy < 0.95726922 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 7.2 secs
total energy = -34.31421647 Ry
estimated scf accuracy < 1.16284105 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 7.3 secs
total energy = -34.34735849 Ry
estimated scf accuracy < 1.14934950 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 7.3 secs
total energy = -34.15043816 Ry
estimated scf accuracy < 1.29323525 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 7.4 secs
total energy = -34.13411627 Ry
estimated scf accuracy < 0.72577513 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.07E-03, avg # of iterations = 1.0
negative rho (up, down): 3.049E-01 0.000E+00
total cpu time spent up to now is 7.5 secs
total energy = -33.82158519 Ry
estimated scf accuracy < 0.61824354 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.73E-03, avg # of iterations = 3.0
negative rho (up, down): 4.103E-01 0.000E+00
total cpu time spent up to now is 7.7 secs
total energy = -34.12183156 Ry
estimated scf accuracy < 0.27469993 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.43E-03, avg # of iterations = 1.0
negative rho (up, down): 2.381E-04 0.000E+00
total cpu time spent up to now is 7.8 secs
total energy = -33.96159330 Ry
estimated scf accuracy < 0.24962388 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.12E-03, avg # of iterations = 2.0
negative rho (up, down): 1.533E-04 0.000E+00
total cpu time spent up to now is 7.9 secs
total energy = -34.01970313 Ry
estimated scf accuracy < 0.02203101 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.75E-04, avg # of iterations = 1.0
negative rho (up, down): 2.781E-04 0.000E+00
total cpu time spent up to now is 7.9 secs
total energy = -34.01357257 Ry
estimated scf accuracy < 0.01919601 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.40E-04, avg # of iterations = 2.0
negative rho (up, down): 2.169E-06 0.000E+00
total cpu time spent up to now is 8.0 secs
total energy = -34.01550139 Ry
estimated scf accuracy < 0.00321717 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.02E-05, avg # of iterations = 1.0
negative rho (up, down): 2.096E-07 0.000E+00
total cpu time spent up to now is 8.1 secs
total energy = -34.01472551 Ry
estimated scf accuracy < 0.00373711 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.02E-05, avg # of iterations = 2.0
negative rho (up, down): 1.743E-05 0.000E+00
total cpu time spent up to now is 8.1 secs
total energy = -34.01495974 Ry
estimated scf accuracy < 0.00057631 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.20E-06, avg # of iterations = 2.0
total cpu time spent up to now is 8.2 secs
total energy = -34.01502078 Ry
estimated scf accuracy < 0.00012315 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.54E-06, avg # of iterations = 2.0
total cpu time spent up to now is 8.3 secs
total energy = -34.01502647 Ry
estimated scf accuracy < 0.00002995 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.74E-07, avg # of iterations = 2.0
total cpu time spent up to now is 8.3 secs
total energy = -34.01503032 Ry
estimated scf accuracy < 0.00000327 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.09E-08, avg # of iterations = 4.0
total cpu time spent up to now is 8.4 secs
total energy = -34.01503132 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.23E-09, avg # of iterations = 3.0
total cpu time spent up to now is 8.5 secs
total energy = -34.01503135 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.00E-10, avg # of iterations = 2.0
total cpu time spent up to now is 8.6 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 1.5E-09 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.83E-11, avg # of iterations = 3.0
total cpu time spent up to now is 8.6 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 4.6E-09 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.83E-11, avg # of iterations = 2.0
total cpu time spent up to now is 8.7 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 1.6E-09 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.83E-11, avg # of iterations = 2.0
total cpu time spent up to now is 8.8 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 1.6E-11 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.05E-13, avg # of iterations = 2.0
total cpu time spent up to now is 8.8 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 1.9E-12 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 8.9 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 2.5E-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 9.0 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 1.2E-12 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 9.0 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 1.7E-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 9.1 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 5.9E-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 9.2 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 1.7E-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 9.2 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 1.6E-16 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 9.3 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 5.5E-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 9.4 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 1.1E-15 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 9.4 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 8.7E-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 9.5 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 4.4E-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 9.6 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 2.7E-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 9.6 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 1.4E-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 9.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
-23.1434 -10.2325 -8.2849 -5.8018
highest occupied level (ev): -5.8018
! total energy = -34.01503136 Ry
estimated scf accuracy < 1.4E-19 Ry
convergence has been achieved in 40 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 3.9999999999999436
check_charge 4.0000000000000098
check_charge 4.0000000000000169
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 : 0.13s CPU 0.18s 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 : 0.25s CPU 0.34s 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 : 0.42s 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 : 0.47s CPU 0.58s WALL ( 1 calls)
KOHN CURRENT CALCULATED
total energy current: 0.171658913480E+00 0.523971156332E-01 -0.418061155532E+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 10.4 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 10.6 secs
total energy = -35.80465293 Ry
estimated scf accuracy < 23.18667841 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): 5.297E-01 0.000E+00
total cpu time spent up to now is 10.7 secs
total energy = -31.17922835 Ry
estimated scf accuracy < 7.91625891 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 10.8 secs
total energy = -25.90742398 Ry
estimated scf accuracy < 40.22340466 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 10.9 secs
total energy = -33.91590776 Ry
estimated scf accuracy < 0.82140644 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 11.0 secs
total energy = -34.31575795 Ry
estimated scf accuracy < 0.85685867 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 11.0 secs
total energy = -34.32295730 Ry
estimated scf accuracy < 1.03559638 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 11.1 secs
total energy = -34.32192030 Ry
estimated scf accuracy < 1.06619200 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 11.2 secs
total energy = -34.31196451 Ry
estimated scf accuracy < 1.09687769 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 11.3 secs
total energy = -34.22191427 Ry
estimated scf accuracy < 1.08388552 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): 2.067E-01 0.000E+00
total cpu time spent up to now is 11.4 secs
total energy = -33.82917021 Ry
estimated scf accuracy < 0.80145696 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): 3.178E-01 0.000E+00
total cpu time spent up to now is 11.4 secs
total energy = -34.11334395 Ry
estimated scf accuracy < 0.12448533 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-03, avg # of iterations = 1.0
negative rho (up, down): 3.538E-03 0.000E+00
total cpu time spent up to now is 11.5 secs
total energy = -34.02210850 Ry
estimated scf accuracy < 0.16716838 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-03, avg # of iterations = 2.0
negative rho (up, down): 8.499E-03 0.000E+00
total cpu time spent up to now is 11.6 secs
total energy = -34.03179243 Ry
estimated scf accuracy < 0.01719097 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.15E-04, avg # of iterations = 2.0
negative rho (up, down): 6.273E-03 0.000E+00
total cpu time spent up to now is 11.6 secs
total energy = -34.03312723 Ry
estimated scf accuracy < 0.00706520 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.83E-05, avg # of iterations = 2.0
negative rho (up, down): 2.814E-03 0.000E+00
total cpu time spent up to now is 11.7 secs
total energy = -34.03455652 Ry
estimated scf accuracy < 0.00354550 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.43E-05, avg # of iterations = 1.0
negative rho (up, down): 6.699E-06 0.000E+00
total cpu time spent up to now is 11.8 secs
total energy = -34.03518752 Ry
estimated scf accuracy < 0.00190979 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.39E-05, avg # of iterations = 2.0
negative rho (up, down): 2.520E-07 0.000E+00
total cpu time spent up to now is 11.9 secs
total energy = -34.03540589 Ry
estimated scf accuracy < 0.00026213 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.28E-06, avg # of iterations = 2.0
total cpu time spent up to now is 11.9 secs
total energy = -34.03534648 Ry
estimated scf accuracy < 0.00045519 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.28E-06, avg # of iterations = 1.0
total cpu time spent up to now is 12.0 secs
total energy = -34.03526581 Ry
estimated scf accuracy < 0.00025700 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.21E-06, avg # of iterations = 2.0
total cpu time spent up to now is 12.1 secs
total energy = -34.03529486 Ry
estimated scf accuracy < 0.00001047 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.31E-07, avg # of iterations = 3.0
total cpu time spent up to now is 12.2 secs
total energy = -34.03529916 Ry
estimated scf accuracy < 0.00000172 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.15E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.2 secs
total energy = -34.03529951 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.36E-10, avg # of iterations = 6.0
total cpu time spent up to now is 12.3 secs
total energy = -34.03529948 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.36E-10, avg # of iterations = 3.0
total cpu time spent up to now is 12.4 secs
total energy = -34.03529949 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.36E-10, avg # of iterations = 2.0
total cpu time spent up to now is 12.5 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 7.3E-10 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.07E-12, avg # of iterations = 3.0
total cpu time spent up to now is 12.6 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 1.9E-12 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 4.0
total cpu time spent up to now is 12.6 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 7.0E-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 12.7 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 2.9E-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 12.8 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 4.4E-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 12.9 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 6.6E-15 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 13.0 secs
total energy = -34.03529950 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 13.0 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 1.3E-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 13.1 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 7.1E-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 13.2 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 3.6E-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 13.3 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 5.1E-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 13.4 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 9.5E-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 13.5 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 1.2E-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 13.6 secs
total energy = -34.03529950 Ry
estimated scf accuracy < 7.9E-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 13.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
-23.3126 -10.4360 -8.3118 -5.8400
highest occupied level (ev): -5.8400
! total energy = -34.03529950 Ry
estimated scf accuracy < 3.2E-18 Ry
convergence has been achieved in 39 iterations
charge density from previous step
total cpu time spent up to now is 13.7 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 = -35.79198225 Ry
estimated scf accuracy < 23.21411201 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): 5.276E-01 0.000E+00
total cpu time spent up to now is 14.0 secs
total energy = -30.94555924 Ry
estimated scf accuracy < 8.48878947 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 = -25.75206893 Ry
estimated scf accuracy < 40.99478254 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 = -33.89491722 Ry
estimated scf accuracy < 0.88244529 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 = -34.31220197 Ry
estimated scf accuracy < 0.86142361 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 = -34.31741959 Ry
estimated scf accuracy < 1.06816350 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 = -34.32143685 Ry
estimated scf accuracy < 1.08790507 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 = -34.25569071 Ry
estimated scf accuracy < 1.13861832 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 = -34.12325254 Ry
estimated scf accuracy < 0.97120952 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): 2.321E-01 0.000E+00
total cpu time spent up to now is 14.7 secs
total energy = -33.90132002 Ry
estimated scf accuracy < 0.48634879 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.08E-03, avg # of iterations = 2.0
negative rho (up, down): 2.749E-01 0.000E+00
total cpu time spent up to now is 14.7 secs
total energy = -34.07873307 Ry
estimated scf accuracy < 0.12318211 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.54E-03, avg # of iterations = 1.0
negative rho (up, down): 1.641E-03 0.000E+00
total cpu time spent up to now is 14.8 secs
total energy = -34.01007432 Ry
estimated scf accuracy < 0.11651282 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.46E-03, avg # of iterations = 2.0
negative rho (up, down): 1.657E-03 0.000E+00
total cpu time spent up to now is 14.9 secs
total energy = -34.02375273 Ry
estimated scf accuracy < 0.00330062 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.13E-05, avg # of iterations = 3.0
negative rho (up, down): 1.055E-03 0.000E+00
total cpu time spent up to now is 15.0 secs
total energy = -34.02480576 Ry
estimated scf accuracy < 0.00133778 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.67E-05, avg # of iterations = 2.0
negative rho (up, down): 2.095E-03 0.000E+00
total cpu time spent up to now is 15.0 secs
total energy = -34.02467674 Ry
estimated scf accuracy < 0.00118744 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.48E-05, avg # of iterations = 1.0
negative rho (up, down): 1.219E-04 0.000E+00
total cpu time spent up to now is 15.1 secs
total energy = -34.02509642 Ry
estimated scf accuracy < 0.00175335 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.48E-05, avg # of iterations = 2.0
negative rho (up, down): 1.930E-04 0.000E+00
total cpu time spent up to now is 15.2 secs
total energy = -34.02534301 Ry
estimated scf accuracy < 0.00032795 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.10E-06, avg # of iterations = 2.0
negative rho (up, down): 1.114E-05 0.000E+00
total cpu time spent up to now is 15.3 secs
total energy = -34.02541918 Ry
estimated scf accuracy < 0.00037268 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.10E-06, avg # of iterations = 1.0
negative rho (up, down): 5.186E-06 0.000E+00
total cpu time spent up to now is 15.3 secs
total energy = -34.02537987 Ry
estimated scf accuracy < 0.00062275 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.10E-06, avg # of iterations = 1.0
negative rho (up, down): 8.369E-07 0.000E+00
total cpu time spent up to now is 15.4 secs
total energy = -34.02529224 Ry
estimated scf accuracy < 0.00051871 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.10E-06, avg # of iterations = 1.0
total cpu time spent up to now is 15.5 secs
total energy = -34.02530365 Ry
estimated scf accuracy < 0.00022251 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.78E-06, avg # of iterations = 1.0
total cpu time spent up to now is 15.6 secs
total energy = -34.02523497 Ry
estimated scf accuracy < 0.00021668 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.71E-06, avg # of iterations = 2.0
total cpu time spent up to now is 15.7 secs
total energy = -34.02525655 Ry
estimated scf accuracy < 0.00001648 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.06E-07, avg # of iterations = 2.0
total cpu time spent up to now is 15.7 secs
total energy = -34.02525960 Ry
estimated scf accuracy < 0.00000073 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.12E-09, avg # of iterations = 3.0
total cpu time spent up to now is 15.8 secs
total energy = -34.02525991 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.63E-10, avg # of iterations = 2.0
total cpu time spent up to now is 15.9 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.14E-10, avg # of iterations = 2.0
total cpu time spent up to now is 16.0 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 1.9E-09 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.43E-11, avg # of iterations = 3.0
total cpu time spent up to now is 16.1 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 1.8E-10 Ry
iteration # 29 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.31E-12, avg # of iterations = 2.0
total cpu time spent up to now is 16.1 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 1.0E-10 Ry
iteration # 30 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-12, avg # of iterations = 1.0
total cpu time spent up to now is 16.2 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 3.3E-11 Ry
iteration # 31 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.14E-13, avg # of iterations = 3.0
total cpu time spent up to now is 16.3 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 3.1E-11 Ry
iteration # 32 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.87E-13, avg # of iterations = 1.0
total cpu time spent up to now is 16.4 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 6.1E-12 Ry
iteration # 33 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 16.5 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 3.7E-12 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 16.5 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 1.7E-12 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 16.6 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 5.7E-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 16.7 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 5.8E-14 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 16.7 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 9.7E-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 16.8 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 2.8E-15 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 16.9 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 7.9E-15 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 17.0 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 1.2E-14 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 17.0 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 3.0E-14 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 17.1 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 3.1E-14 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 17.2 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 1.7E-14 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 17.3 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 2.0E-14 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 17.3 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 4.2E-15 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 17.4 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 3.7E-15 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 17.5 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 3.7E-15 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 17.6 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 1.2E-15 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 17.7 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 1.9E-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 17.8 secs
total energy = -34.02525990 Ry
estimated scf accuracy < 4.0E-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 17.9 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 < 8.7E-19 Ry
convergence has been achieved in 51 iterations
ROUTINE_ZERO BEGINNING
check_charge 3.9999999999999640
zero_current : 0.10s CPU 0.10s WALL ( 2 calls)
ZERO CURRENT CALCULATED
routine_zero : 0.10s CPU 0.10s WALL ( 2 calls)
calcolo_i : 0.00s CPU 0.00s WALL ( 2 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 18.0 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 18.2 secs
total energy = -35.75097954 Ry
estimated scf accuracy < 22.79941046 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): 5.144E-01 0.000E+00
total cpu time spent up to now is 18.3 secs
total energy = -30.93666674 Ry
estimated scf accuracy < 8.38490410 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 18.4 secs
total energy = -25.83384676 Ry
estimated scf accuracy < 40.98472822 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 18.5 secs
total energy = -33.89460583 Ry
estimated scf accuracy < 0.85172619 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 18.6 secs
total energy = -34.30882736 Ry
estimated scf accuracy < 0.87578578 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 18.7 secs
total energy = -34.31030222 Ry
estimated scf accuracy < 1.10323203 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 18.7 secs
total energy = -34.31770139 Ry
estimated scf accuracy < 1.11125479 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 18.8 secs
total energy = -34.24899951 Ry
estimated scf accuracy < 1.17612129 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 18.9 secs
total energy = -34.11906933 Ry
estimated scf accuracy < 1.00168471 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): 2.318E-01 0.000E+00
total cpu time spent up to now is 18.9 secs
total energy = -33.88280043 Ry
estimated scf accuracy < 0.51712268 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.46E-03, avg # of iterations = 2.0
negative rho (up, down): 2.947E-01 0.000E+00
total cpu time spent up to now is 19.0 secs
total energy = -34.07569644 Ry
estimated scf accuracy < 0.12478488 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-03, avg # of iterations = 1.0
negative rho (up, down): 3.179E-03 0.000E+00
total cpu time spent up to now is 19.1 secs
total energy = -33.99911248 Ry
estimated scf accuracy < 0.13220643 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-03, avg # of iterations = 2.0
negative rho (up, down): 3.138E-03 0.000E+00
total cpu time spent up to now is 19.2 secs
total energy = -34.01299446 Ry
estimated scf accuracy < 0.00510769 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.38E-05, avg # of iterations = 3.0
negative rho (up, down): 1.608E-03 0.000E+00
total cpu time spent up to now is 19.3 secs
total energy = -34.01441610 Ry
estimated scf accuracy < 0.00147016 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.84E-05, avg # of iterations = 2.0
negative rho (up, down): 3.407E-03 0.000E+00
total cpu time spent up to now is 19.3 secs
total energy = -34.01433529 Ry
estimated scf accuracy < 0.00099805 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.25E-05, avg # of iterations = 1.0
negative rho (up, down): 3.625E-05 0.000E+00
total cpu time spent up to now is 19.4 secs
total energy = -34.01487191 Ry
estimated scf accuracy < 0.00172417 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.25E-05, avg # of iterations = 2.0
negative rho (up, down): 1.043E-04 0.000E+00
total cpu time spent up to now is 19.5 secs
total energy = -34.01504024 Ry
estimated scf accuracy < 0.00018601 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.33E-06, avg # of iterations = 1.0
negative rho (up, down): 1.151E-06 0.000E+00
total cpu time spent up to now is 19.6 secs
total energy = -34.01503344 Ry
estimated scf accuracy < 0.00008447 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.06E-06, avg # of iterations = 1.0
total cpu time spent up to now is 19.6 secs
total energy = -34.01503559 Ry
estimated scf accuracy < 0.00003005 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.76E-07, avg # of iterations = 1.0
total cpu time spent up to now is 19.7 secs
total energy = -34.01503207 Ry
estimated scf accuracy < 0.00002423 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.03E-07, avg # of iterations = 1.0
total cpu time spent up to now is 19.8 secs
total energy = -34.01503130 Ry
estimated scf accuracy < 0.00000920 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.15E-07, avg # of iterations = 1.0
total cpu time spent up to now is 19.8 secs
total energy = -34.01503021 Ry
estimated scf accuracy < 0.00000397 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.96E-08, avg # of iterations = 3.0
total cpu time spent up to now is 19.9 secs
total energy = -34.01503134 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.31E-10, avg # of iterations = 4.0
total cpu time spent up to now is 20.0 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.31E-10, avg # of iterations = 2.0
total cpu time spent up to now is 20.1 secs
total energy = -34.01503135 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.05E-10, avg # of iterations = 3.0
total cpu time spent up to now is 20.1 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 1.2E-09 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.48E-11, avg # of iterations = 1.0
total cpu time spent up to now is 20.2 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 6.6E-10 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.30E-12, avg # of iterations = 2.0
total cpu time spent up to now is 20.3 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 5.6E-11 Ry
iteration # 29 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.05E-13, avg # of iterations = 3.0
total cpu time spent up to now is 20.4 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 1.5E-11 Ry
iteration # 30 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.87E-13, avg # of iterations = 1.0
total cpu time spent up to now is 20.4 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 4.7E-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 20.5 secs
total energy = -34.01503136 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 20.6 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 8.5E-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 20.6 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 6.4E-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 20.7 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 3.5E-14 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 20.8 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 1.1E-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 20.8 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 4.4E-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 20.9 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 4.3E-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 21.0 secs
total energy = -34.01503136 Ry
estimated scf accuracy < 2.3E-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 21.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
-23.1434 -10.2325 -8.2849 -5.8018
highest occupied level (ev): -5.8018
! total energy = -34.01503136 Ry
estimated scf accuracy < 9.6E-18 Ry
convergence has been achieved in 39 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 4.0000000000000444
check_charge 3.9999999999999534
check_charge 3.9999999999999640
hartree_curr : 0.04s CPU 0.05s 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 : 0.57s CPU 0.68s 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 : 0.69s CPU 0.86s 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 : 0.84s CPU 1.01s 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 : 0.95s CPU 1.15s WALL ( 2 calls)
KOHN CURRENT CALCULATED
total energy current: 0.171658933625E+00 0.523973504957E-01 -0.418061182293E+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 21.8 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 15.0
total cpu time spent up to now is 21.9 secs
total energy = -35.79976426 Ry
estimated scf accuracy < 23.36272190 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): 4.985E-01 0.000E+00
total cpu time spent up to now is 22.0 secs
total energy = -30.91480785 Ry
estimated scf accuracy < 8.47419553 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 22.1 secs
total energy = -25.97161515 Ry
estimated scf accuracy < 40.50302032 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 22.2 secs
total energy = -33.92510883 Ry
estimated scf accuracy < 0.80826873 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 22.2 secs
total energy = -34.30251237 Ry
estimated scf accuracy < 0.86404714 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 22.3 secs
total energy = -34.29898627 Ry
estimated scf accuracy < 1.04555031 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 22.4 secs
total energy = -34.30769895 Ry
estimated scf accuracy < 1.04294923 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 22.4 secs
total energy = -34.26092742 Ry
estimated scf accuracy < 1.10871570 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 22.5 secs
total energy = -34.11850766 Ry
estimated scf accuracy < 0.99440189 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): 2.347E-01 0.000E+00
total cpu time spent up to now is 22.6 secs
total energy = -33.89790025 Ry
estimated scf accuracy < 0.49219207 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.15E-03, avg # of iterations = 2.0
negative rho (up, down): 2.868E-01 0.000E+00
total cpu time spent up to now is 22.6 secs
total energy = -34.07823837 Ry
estimated scf accuracy < 0.11659571 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.46E-03, avg # of iterations = 1.0
negative rho (up, down): 8.150E-03 0.000E+00
total cpu time spent up to now is 22.7 secs
total energy = -34.00469332 Ry
estimated scf accuracy < 0.12383933 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.46E-03, avg # of iterations = 2.0
negative rho (up, down): 7.216E-03 0.000E+00
total cpu time spent up to now is 22.8 secs
total energy = -34.01864368 Ry
estimated scf accuracy < 0.00527922 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.60E-05, avg # of iterations = 3.0
negative rho (up, down): 3.289E-03 0.000E+00
total cpu time spent up to now is 22.9 secs
total energy = -34.02039911 Ry
estimated scf accuracy < 0.00241806 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.02E-05, avg # of iterations = 1.0
negative rho (up, down): 4.743E-03 0.000E+00
total cpu time spent up to now is 22.9 secs
total energy = -34.02034946 Ry
estimated scf accuracy < 0.00161803 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.02E-05, avg # of iterations = 1.0
negative rho (up, down): 1.907E-05 0.000E+00
total cpu time spent up to now is 23.0 secs
total energy = -34.02090312 Ry
estimated scf accuracy < 0.00194305 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.02E-05, avg # of iterations = 2.0
negative rho (up, down): 2.944E-05 0.000E+00
total cpu time spent up to now is 23.1 secs
total energy = -34.02108852 Ry
estimated scf accuracy < 0.00007304 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.13E-07, avg # of iterations = 4.0
total cpu time spent up to now is 23.1 secs
total energy = -34.02112201 Ry
estimated scf accuracy < 0.00014649 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.13E-07, avg # of iterations = 1.0
total cpu time spent up to now is 23.2 secs
total energy = -34.02110972 Ry
estimated scf accuracy < 0.00007680 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.13E-07, avg # of iterations = 1.0
total cpu time spent up to now is 23.3 secs
total energy = -34.02110719 Ry
estimated scf accuracy < 0.00002509 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.14E-07, avg # of iterations = 2.0
total cpu time spent up to now is 23.3 secs
total energy = -34.02110845 Ry
estimated scf accuracy < 0.00000549 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.86E-08, avg # of iterations = 2.0
total cpu time spent up to now is 23.4 secs
total energy = -34.02110917 Ry
estimated scf accuracy < 0.00000053 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.59E-09, avg # of iterations = 3.0
total cpu time spent up to now is 23.5 secs
total energy = -34.02110945 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.33E-09, avg # of iterations = 1.0
total cpu time spent up to now is 23.5 secs
total energy = -34.02110941 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.12E-10, avg # of iterations = 2.0
total cpu time spent up to now is 23.6 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.85E-10, avg # of iterations = 1.0
total cpu time spent up to now is 23.7 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 7.5E-09 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.32E-11, avg # of iterations = 2.0
total cpu time spent up to now is 23.8 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 2.0E-10 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.46E-12, avg # of iterations = 4.0
total cpu time spent up to now is 23.8 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 4.6E-10 Ry
iteration # 29 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.46E-12, avg # of iterations = 2.0
total cpu time spent up to now is 23.9 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 8.1E-11 Ry
iteration # 30 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-12, avg # of iterations = 2.0
total cpu time spent up to now is 24.0 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 2.9E-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 24.0 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 3.5E-12 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 24.1 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 6.9E-13 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 24.2 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 1.1E-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 24.2 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 1.3E-14 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 24.3 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 1.6E-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 24.4 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 6.3E-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 24.4 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 4.7E-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 24.5 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 5.2E-15 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 24.6 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 2.0E-14 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 24.6 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 1.3E-14 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 24.7 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 1.7E-14 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 24.8 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 1.2E-16 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 24.8 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 4.5E-16 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 24.9 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 3.2E-15 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 25.0 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 8.1E-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 25.0 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 2.1E-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 25.1 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 1.3E-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 25.2 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 1.4E-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 25.2 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 5.7E-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 25.3 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 1.1E-16 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 25.4 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 3.6E-16 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 25.4 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 2.3E-16 Ry
iteration # 53 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
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
-23.1920 -10.2918 -8.2926 -5.8128
highest occupied level (ev): -5.8128
! total energy = -34.02110944 Ry
estimated scf accuracy < 2.5E-18 Ry
convergence has been achieved in 53 iterations
charge density from previous step
total cpu time spent up to now is 25.6 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 25.7 secs
total energy = -35.77034154 Ry
estimated scf accuracy < 23.09958748 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): 4.975E-01 0.000E+00
total cpu time spent up to now is 25.8 secs
total energy = -30.88773684 Ry
estimated scf accuracy < 8.45897469 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 25.9 secs
total energy = -25.99473163 Ry
estimated scf accuracy < 40.67989994 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 26.0 secs
total energy = -33.91217947 Ry
estimated scf accuracy < 0.80452123 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 26.1 secs
total energy = -34.30553433 Ry
estimated scf accuracy < 0.89881715 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 26.1 secs
total energy = -34.30404122 Ry
estimated scf accuracy < 1.10362991 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 26.2 secs
total energy = -34.31212075 Ry
estimated scf accuracy < 1.10662529 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 26.3 secs
total energy = -34.25352034 Ry
estimated scf accuracy < 1.17492993 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 26.3 secs
total energy = -34.11060646 Ry
estimated scf accuracy < 1.02928031 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): 2.264E-01 0.000E+00
total cpu time spent up to now is 26.4 secs
total energy = -33.88069578 Ry
estimated scf accuracy < 0.51054950 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.38E-03, avg # of iterations = 2.0
negative rho (up, down): 2.822E-01 0.000E+00
total cpu time spent up to now is 26.5 secs
total energy = -34.06872693 Ry
estimated scf accuracy < 0.11827210 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.48E-03, avg # of iterations = 1.0
negative rho (up, down): 6.228E-03 0.000E+00
total cpu time spent up to now is 26.5 secs
total energy = -33.99838970 Ry
estimated scf accuracy < 0.12731576 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.48E-03, avg # of iterations = 2.0
negative rho (up, down): 6.544E-03 0.000E+00
total cpu time spent up to now is 26.6 secs
total energy = -34.00818162 Ry
estimated scf accuracy < 0.01087843 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.36E-04, avg # of iterations = 3.0
negative rho (up, down): 3.121E-03 0.000E+00
total cpu time spent up to now is 26.7 secs
total energy = -34.01068144 Ry
estimated scf accuracy < 0.00248964 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.11E-05, avg # of iterations = 1.0
negative rho (up, down): 6.190E-03 0.000E+00
total cpu time spent up to now is 26.7 secs
total energy = -34.01058311 Ry
estimated scf accuracy < 0.00129026 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.61E-05, avg # of iterations = 1.0
negative rho (up, down): 2.572E-04 0.000E+00
total cpu time spent up to now is 26.8 secs
total energy = -34.01156187 Ry
estimated scf accuracy < 0.00234687 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.61E-05, avg # of iterations = 2.0
negative rho (up, down): 1.950E-04 0.000E+00
total cpu time spent up to now is 26.9 secs
total energy = -34.01123281 Ry
estimated scf accuracy < 0.00131463 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.61E-05, avg # of iterations = 2.0
negative rho (up, down): 2.294E-06 0.000E+00
total cpu time spent up to now is 27.0 secs
total energy = -34.01151392 Ry
estimated scf accuracy < 0.00007744 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.68E-07, avg # of iterations = 3.0
negative rho (up, down): 3.559E-07 0.000E+00
total cpu time spent up to now is 27.0 secs
total energy = -34.01155202 Ry
estimated scf accuracy < 0.00015607 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.68E-07, avg # of iterations = 1.0
total cpu time spent up to now is 27.1 secs
total energy = -34.01152362 Ry
estimated scf accuracy < 0.00011361 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.68E-07, avg # of iterations = 2.0
total cpu time spent up to now is 27.2 secs
total energy = -34.01152811 Ry
estimated scf accuracy < 0.00002178 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.72E-07, avg # of iterations = 1.0
negative rho (up, down): 1.325E-08 0.000E+00
total cpu time spent up to now is 27.2 secs
total energy = -34.01152536 Ry
estimated scf accuracy < 0.00000847 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.06E-07, avg # of iterations = 2.0
total cpu time spent up to now is 27.3 secs
total energy = -34.01152808 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.24E-09, avg # of iterations = 2.0
total cpu time spent up to now is 27.4 secs
total energy = -34.01152811 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.95E-10, avg # of iterations = 2.0
total cpu time spent up to now is 27.4 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 5.5E-09 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.90E-11, avg # of iterations = 3.0
total cpu time spent up to now is 27.5 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 4.6E-09 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.77E-11, avg # of iterations = 2.0
total cpu time spent up to now is 27.6 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 8.1E-12 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-13, avg # of iterations = 6.0
total cpu time spent up to now is 27.7 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 1.1E-10 Ry
iteration # 29 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-13, avg # of iterations = 3.0
total cpu time spent up to now is 27.7 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 3.3E-11 Ry
iteration # 30 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-13, avg # of iterations = 3.0
total cpu time spent up to now is 27.8 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 6.2E-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 27.9 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 6.4E-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 28.0 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 1.0E-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 28.0 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 6.6E-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 28.1 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 4.2E-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 28.1 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 5.1E-15 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 28.2 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 2.1E-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 28.3 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 2.8E-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 28.3 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 2.2E-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 28.4 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 2.3E-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 28.5 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 1.1E-16 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 28.5 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 7.1E-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 28.6 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 6.0E-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 28.7 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 3.1E-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 28.7 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 1.1E-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 28.8 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 < 7.5E-18 Ry
convergence has been achieved in 45 iterations
ROUTINE_ZERO BEGINNING
check_charge 3.9999999999999547
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
charge density from previous step
total cpu time spent up to now is 28.9 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 29.0 secs
total energy = -35.76358117 Ry
estimated scf accuracy < 23.13912332 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): 5.040E-01 0.000E+00
total cpu time spent up to now is 29.1 secs
total energy = -30.80327326 Ry
estimated scf accuracy < 8.63054638 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 29.2 secs
total energy = -25.81708131 Ry
estimated scf accuracy < 41.32808902 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 29.3 secs
total energy = -33.88212850 Ry
estimated scf accuracy < 0.86344290 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 29.4 secs
total energy = -34.32375538 Ry
estimated scf accuracy < 0.97179488 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 29.5 secs
total energy = -34.31948286 Ry
estimated scf accuracy < 1.22387743 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 29.5 secs
total energy = -34.34456884 Ry
estimated scf accuracy < 1.22662778 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 29.6 secs
total energy = -34.20046280 Ry
estimated scf accuracy < 1.34608845 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 29.7 secs
total energy = -34.14776117 Ry
estimated scf accuracy < 0.95409129 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): 3.255E-01 0.000E+00
total cpu time spent up to now is 29.7 secs
total energy = -33.78878502 Ry
estimated scf accuracy < 0.72404273 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.05E-03, avg # of iterations = 3.0
negative rho (up, down): 3.971E-01 0.000E+00
total cpu time spent up to now is 29.8 secs
total energy = -34.11105488 Ry
estimated scf accuracy < 0.28536679 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.57E-03, avg # of iterations = 1.0
negative rho (up, down): 4.613E-04 0.000E+00
total cpu time spent up to now is 29.9 secs
total energy = -33.94818257 Ry
estimated scf accuracy < 0.26083103 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.26E-03, avg # of iterations = 2.0
negative rho (up, down): 2.160E-04 0.000E+00
total cpu time spent up to now is 29.9 secs
total energy = -34.00472046 Ry
estimated scf accuracy < 0.01737485 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.17E-04, avg # of iterations = 1.0
negative rho (up, down): 2.981E-04 0.000E+00
total cpu time spent up to now is 30.0 secs
total energy = -34.00010664 Ry
estimated scf accuracy < 0.01311220 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.64E-04, avg # of iterations = 2.0
negative rho (up, down): 1.051E-05 0.000E+00
total cpu time spent up to now is 30.1 secs
total energy = -34.00223507 Ry
estimated scf accuracy < 0.00112402 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.41E-05, avg # of iterations = 2.0
total cpu time spent up to now is 30.2 secs
total energy = -34.00154404 Ry
estimated scf accuracy < 0.00294413 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.41E-05, avg # of iterations = 2.0
negative rho (up, down): 2.107E-05 0.000E+00
total cpu time spent up to now is 30.2 secs
total energy = -34.00182472 Ry
estimated scf accuracy < 0.00030693 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.84E-06, avg # of iterations = 1.0
total cpu time spent up to now is 30.3 secs
total energy = -34.00178214 Ry
estimated scf accuracy < 0.00020848 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.61E-06, avg # of iterations = 2.0
total cpu time spent up to now is 30.4 secs
total energy = -34.00181267 Ry
estimated scf accuracy < 0.00001638 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.05E-07, avg # of iterations = 3.0
total cpu time spent up to now is 30.4 secs
total energy = -34.00181582 Ry
estimated scf accuracy < 0.00000211 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.64E-08, avg # of iterations = 2.0
total cpu time spent up to now is 30.5 secs
total energy = -34.00181586 Ry
estimated scf accuracy < 0.00000081 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-08, avg # of iterations = 2.0
total cpu time spent up to now is 30.6 secs
total energy = -34.00181590 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 2.0
total cpu time spent up to now is 30.6 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.45E-10, avg # of iterations = 1.0
total cpu time spent up to now is 30.7 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 7.2E-09 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.05E-11, avg # of iterations = 1.0
total cpu time spent up to now is 30.8 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 1.3E-09 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.66E-11, avg # of iterations = 3.0
total cpu time spent up to now is 30.8 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 7.8E-10 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.79E-12, avg # of iterations = 1.0
total cpu time spent up to now is 30.9 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 1.3E-10 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.66E-12, avg # of iterations = 3.0
total cpu time spent up to now is 31.0 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 3.2E-11 Ry
iteration # 29 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.06E-13, avg # of iterations = 1.0
total cpu time spent up to now is 31.1 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 1.7E-11 Ry
iteration # 30 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.14E-13, avg # of iterations = 1.0
total cpu time spent up to now is 31.1 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 4.1E-12 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 31.2 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 3.3E-12 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 31.3 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 2.4E-12 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 31.3 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 6.2E-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 31.4 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 8.2E-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 31.5 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 5.1E-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 31.5 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 5.5E-14 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 31.6 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 3.0E-14 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 31.7 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 5.3E-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 31.7 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 1.9E-15 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 31.8 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 3.5E-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 31.8 secs
total energy = -34.00181594 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 31.9 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 7.1E-16 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 32.0 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 8.0E-16 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 32.0 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 1.0E-15 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 32.1 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 1.4E-17 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 32.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
-23.0428 -10.1080 -8.2692 -5.7792
highest occupied level (ev): -5.7792
! total energy = -34.00181594 Ry
estimated scf accuracy < 4.3E-18 Ry
convergence has been achieved in 46 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 4.0000000000000089
check_charge 4.0000000000000000
check_charge 3.9999999999999547
hartree_curr : 0.06s CPU 0.07s WALL ( 3 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.04s CPU 0.04s WALL ( 3 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 0.99s CPU 1.18s 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 : 1.13s CPU 1.34s 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 : 1.27s CPU 1.49s 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 : 1.43s CPU 1.69s WALL ( 3 calls)
KOHN CURRENT CALCULATED
total energy current: 0.139826141508E+00 0.530442156087E-01 -0.323787049897E+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 32.9 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 33.0 secs
total energy = -35.74411543 Ry
estimated scf accuracy < 22.60574671 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): 5.265E-01 0.000E+00
total cpu time spent up to now is 33.1 secs
total energy = -31.13631901 Ry
estimated scf accuracy < 7.90281591 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 33.2 secs
total energy = -25.99502810 Ry
estimated scf accuracy < 40.58521128 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 33.3 secs
total energy = -33.91595635 Ry
estimated scf accuracy < 0.78155015 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.77E-03, avg # of iterations = 2.0
total cpu time spent up to now is 33.4 secs
total energy = -34.32387637 Ry
estimated scf accuracy < 0.92436446 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.77E-03, avg # of iterations = 1.0
total cpu time spent up to now is 33.4 secs
total energy = -34.33425037 Ry
estimated scf accuracy < 1.13353719 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.77E-03, avg # of iterations = 1.0
total cpu time spent up to now is 33.5 secs
total energy = -34.32698994 Ry
estimated scf accuracy < 1.17615232 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.77E-03, avg # of iterations = 1.0
total cpu time spent up to now is 33.6 secs
total energy = -34.28077848 Ry
estimated scf accuracy < 1.19141327 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.77E-03, avg # of iterations = 1.0
total cpu time spent up to now is 33.6 secs
total energy = -34.20771326 Ry
estimated scf accuracy < 1.07285904 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.77E-03, avg # of iterations = 1.0
negative rho (up, down): 2.077E-01 0.000E+00
total cpu time spent up to now is 33.7 secs
total energy = -33.81022817 Ry
estimated scf accuracy < 0.80173302 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.77E-03, avg # of iterations = 2.0
negative rho (up, down): 3.370E-01 0.000E+00
total cpu time spent up to now is 33.8 secs
total energy = -34.10790763 Ry
estimated scf accuracy < 0.14089871 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.76E-03, avg # of iterations = 1.0
negative rho (up, down): 3.219E-04 0.000E+00
total cpu time spent up to now is 33.8 secs
total energy = -34.00323055 Ry
estimated scf accuracy < 0.19096801 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.76E-03, avg # of iterations = 2.0
negative rho (up, down): 4.063E-04 0.000E+00
total cpu time spent up to now is 33.9 secs
total energy = -34.01925824 Ry
estimated scf accuracy < 0.01074611 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.34E-04, avg # of iterations = 2.0
negative rho (up, down): 5.820E-04 0.000E+00
total cpu time spent up to now is 34.0 secs
total energy = -34.02018250 Ry
estimated scf accuracy < 0.00335314 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.19E-05, avg # of iterations = 2.0
negative rho (up, down): 2.557E-04 0.000E+00
total cpu time spent up to now is 34.0 secs
total energy = -34.02127292 Ry
estimated scf accuracy < 0.00177358 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.22E-05, avg # of iterations = 2.0
negative rho (up, down): 5.408E-05 0.000E+00
total cpu time spent up to now is 34.1 secs
total energy = -34.02114554 Ry
estimated scf accuracy < 0.00261334 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.22E-05, avg # of iterations = 1.0
negative rho (up, down): 4.464E-04 0.000E+00
total cpu time spent up to now is 34.2 secs
total energy = -34.02160804 Ry
estimated scf accuracy < 0.00123477 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.54E-05, avg # of iterations = 2.0
negative rho (up, down): 9.200E-05 0.000E+00
total cpu time spent up to now is 34.2 secs
total energy = -34.02129301 Ry
estimated scf accuracy < 0.00204084 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.54E-05, avg # of iterations = 1.0
negative rho (up, down): 3.074E-07 0.000E+00
total cpu time spent up to now is 34.3 secs
total energy = -34.02113400 Ry
estimated scf accuracy < 0.00111196 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.39E-05, avg # of iterations = 1.0
negative rho (up, down): 3.056E-08 0.000E+00
total cpu time spent up to now is 34.4 secs
total energy = -34.02115220 Ry
estimated scf accuracy < 0.00038196 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.77E-06, avg # of iterations = 1.0
negative rho (up, down): 1.473E-08 0.000E+00
total cpu time spent up to now is 34.4 secs
total energy = -34.02113880 Ry
estimated scf accuracy < 0.00030368 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.80E-06, avg # of iterations = 1.0
total cpu time spent up to now is 34.5 secs
total energy = -34.02107933 Ry
estimated scf accuracy < 0.00018944 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.37E-06, avg # of iterations = 2.0
total cpu time spent up to now is 34.6 secs
total energy = -34.02110500 Ry
estimated scf accuracy < 0.00000823 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 3.0
total cpu time spent up to now is 34.7 secs
total energy = -34.02110918 Ry
estimated scf accuracy < 0.00000134 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-08, avg # of iterations = 2.0
total cpu time spent up to now is 34.7 secs
total energy = -34.02110947 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.26E-10, avg # of iterations = 6.0
total cpu time spent up to now is 34.8 secs
total energy = -34.02110940 Ry
estimated scf accuracy < 0.00000069 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.26E-10, avg # of iterations = 4.0
total cpu time spent up to now is 34.9 secs
total energy = -34.02110943 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.26E-10, avg # of iterations = 2.0
total cpu time spent up to now is 35.0 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 8.3E-09 Ry
iteration # 29 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.04E-10, avg # of iterations = 2.0
total cpu time spent up to now is 35.0 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 4.7E-11 Ry
iteration # 30 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.85E-13, avg # of iterations = 5.0
total cpu time spent up to now is 35.1 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 2.4E-11 Ry
iteration # 31 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.04E-13, avg # of iterations = 1.0
total cpu time spent up to now is 35.2 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 4.2E-11 Ry
iteration # 32 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.04E-13, avg # of iterations = 2.0
total cpu time spent up to now is 35.3 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 1.3E-12 Ry
iteration # 33 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 35.3 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 3.7E-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 35.4 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 2.6E-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 35.5 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 8.1E-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 35.5 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 7.4E-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 35.6 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 2.5E-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 35.7 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 1.4E-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 35.7 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 1.6E-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 35.8 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 4.1E-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 35.8 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 6.1E-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 35.9 secs
total energy = -34.02110944 Ry
estimated scf accuracy < 2.9E-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 36.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
-23.1920 -10.2918 -8.2926 -5.8128
highest occupied level (ev): -5.8128
! total energy = -34.02110944 Ry
estimated scf accuracy < 2.1E-19 Ry
convergence has been achieved in 43 iterations
charge density from previous step
total cpu time spent up to now is 36.0 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 14.0
total cpu time spent up to now is 36.2 secs
total energy = -35.63947515 Ry
estimated scf accuracy < 21.53347434 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): 5.176E-01 0.000E+00
total cpu time spent up to now is 36.2 secs
total energy = -30.89092866 Ry
estimated scf accuracy < 8.46058113 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 36.3 secs
total energy = -25.61125671 Ry
estimated scf accuracy < 41.52394699 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 36.4 secs
total energy = -33.86058749 Ry
estimated scf accuracy < 0.93682167 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 36.5 secs
total energy = -34.29552920 Ry
estimated scf accuracy < 0.85083255 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 36.6 secs
total energy = -34.29613656 Ry
estimated scf accuracy < 1.06635783 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 36.7 secs
total energy = -34.30451805 Ry
estimated scf accuracy < 1.07797571 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 36.7 secs
total energy = -34.23096841 Ry
estimated scf accuracy < 1.13988286 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 36.8 secs
total energy = -34.10124877 Ry
estimated scf accuracy < 0.95283055 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): 3.165E-01 0.000E+00
total cpu time spent up to now is 36.9 secs
total energy = -33.90331878 Ry
estimated scf accuracy < 0.46294837 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.79E-03, avg # of iterations = 2.0
negative rho (up, down): 2.679E-01 0.000E+00
total cpu time spent up to now is 36.9 secs
total energy = -34.06523525 Ry
estimated scf accuracy < 0.17838720 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.23E-03, avg # of iterations = 1.0
negative rho (up, down): 5.975E-04 0.000E+00
total cpu time spent up to now is 37.0 secs
total energy = -33.99109162 Ry
estimated scf accuracy < 0.12696695 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.59E-03, avg # of iterations = 2.0
negative rho (up, down): 6.552E-05 0.000E+00
total cpu time spent up to now is 37.1 secs
total energy = -34.01110075 Ry
estimated scf accuracy < 0.00111216 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.39E-05, avg # of iterations = 3.0
negative rho (up, down): 4.492E-05 0.000E+00
total cpu time spent up to now is 37.1 secs
total energy = -34.01152429 Ry
estimated scf accuracy < 0.00071299 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.91E-06, avg # of iterations = 1.0
negative rho (up, down): 2.019E-05 0.000E+00
total cpu time spent up to now is 37.2 secs
total energy = -34.01149654 Ry
estimated scf accuracy < 0.00054162 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.77E-06, avg # of iterations = 2.0
total cpu time spent up to now is 37.3 secs
total energy = -34.01170020 Ry
estimated scf accuracy < 0.00036944 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.62E-06, avg # of iterations = 3.0
negative rho (up, down): 7.450E-05 0.000E+00
total cpu time spent up to now is 37.4 secs
total energy = -34.01134818 Ry
estimated scf accuracy < 0.00238204 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.62E-06, avg # of iterations = 3.0
negative rho (up, down): 1.030E-06 0.000E+00
total cpu time spent up to now is 37.4 secs
total energy = -34.01151792 Ry
estimated scf accuracy < 0.00020002 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.50E-06, avg # of iterations = 2.0
negative rho (up, down): 4.613E-07 0.000E+00
total cpu time spent up to now is 37.5 secs
total energy = -34.01150738 Ry
estimated scf accuracy < 0.00006516 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.14E-07, avg # of iterations = 2.0
total cpu time spent up to now is 37.6 secs
total energy = -34.01152779 Ry
estimated scf accuracy < 0.00000090 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.12E-08, avg # of iterations = 4.0
total cpu time spent up to now is 37.7 secs
total energy = -34.01152807 Ry
estimated scf accuracy < 0.00000074 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.22E-09, avg # of iterations = 2.0
total cpu time spent up to now is 37.7 secs
total energy = -34.01152809 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.14E-09, avg # of iterations = 3.0
total cpu time spent up to now is 37.8 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 8.0E-09 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 1.0
total cpu time spent up to now is 37.9 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 2.6E-09 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.22E-11, avg # of iterations = 2.0
total cpu time spent up to now is 38.0 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 6.0E-11 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.47E-13, avg # of iterations = 4.0
total cpu time spent up to now is 38.1 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 1.4E-10 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.47E-13, avg # of iterations = 3.0
total cpu time spent up to now is 38.1 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 9.1E-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 38.2 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 5.2E-13 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 38.3 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 3.1E-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 38.4 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 1.1E-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 38.5 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 38.5 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 1.4E-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 38.6 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 1.7E-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 38.7 secs
total energy = -34.01152812 Ry
estimated scf accuracy < 1.9E-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 38.8 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 < 7.1E-18 Ry
convergence has been achieved in 35 iterations
ROUTINE_ZERO BEGINNING
check_charge 3.9999999999999756
zero_current : 0.19s CPU 0.19s WALL ( 4 calls)
ZERO CURRENT CALCULATED
routine_zero : 0.19s CPU 0.20s WALL ( 4 calls)
calcolo_i : 0.01s CPU 0.01s WALL ( 4 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 38.9 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 39.0 secs
total energy = -35.67987273 Ry
estimated scf accuracy < 22.07426609 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): 5.536E-01 0.000E+00
total cpu time spent up to now is 39.1 secs
total energy = -30.88544281 Ry
estimated scf accuracy < 8.50906105 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 39.2 secs
total energy = -25.42147064 Ry
estimated scf accuracy < 42.47135327 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 39.3 secs
total energy = -33.82858197 Ry
estimated scf accuracy < 0.99528325 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 39.4 secs
total energy = -34.34298735 Ry
estimated scf accuracy < 0.98591337 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 39.5 secs
total energy = -34.34137346 Ry
estimated scf accuracy < 1.32361059 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 39.6 secs
total energy = -34.39990075 Ry
estimated scf accuracy < 1.32344558 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 39.6 secs
total energy = -34.21383656 Ry
estimated scf accuracy < 1.55263657 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 39.7 secs
total energy = -34.19919425 Ry
estimated scf accuracy < 1.05087331 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): 3.886E-01 0.000E+00
total cpu time spent up to now is 39.8 secs
total energy = -33.70633979 Ry
estimated scf accuracy < 0.94569004 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
negative rho (up, down): 4.477E-01 0.000E+00
total cpu time spent up to now is 39.9 secs
total energy = -34.16913413 Ry
estimated scf accuracy < 0.52352459 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.54E-03, avg # of iterations = 1.0
negative rho (up, down): 4.948E-03 0.000E+00
total cpu time spent up to now is 39.9 secs
total energy = -33.89032478 Ry
estimated scf accuracy < 0.47151275 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.89E-03, avg # of iterations = 2.0
negative rho (up, down): 4.425E-04 0.000E+00
total cpu time spent up to now is 40.0 secs
total energy = -34.00606149 Ry
estimated scf accuracy < 0.04199181 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.25E-04, avg # of iterations = 1.0
negative rho (up, down): 2.315E-04 0.000E+00
total cpu time spent up to now is 40.1 secs
total energy = -34.00488248 Ry
estimated scf accuracy < 0.02343313 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.93E-04, avg # of iterations = 1.0
negative rho (up, down): 8.055E-06 0.000E+00
total cpu time spent up to now is 40.2 secs
total energy = -34.00201283 Ry
estimated scf accuracy < 0.01593298 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.99E-04, avg # of iterations = 1.0
negative rho (up, down): 7.847E-08 0.000E+00
total cpu time spent up to now is 40.2 secs
total energy = -34.00253727 Ry
estimated scf accuracy < 0.00549817 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.87E-05, avg # of iterations = 1.0
negative rho (up, down): 7.453E-05 0.000E+00
total cpu time spent up to now is 40.3 secs
total energy = -34.00120192 Ry
estimated scf accuracy < 0.00475116 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.94E-05, avg # of iterations = 2.0
negative rho (up, down): 1.566E-07 0.000E+00
total cpu time spent up to now is 40.4 secs
total energy = -34.00177196 Ry
estimated scf accuracy < 0.00038580 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.82E-06, avg # of iterations = 2.0
total cpu time spent up to now is 40.5 secs
total energy = -34.00178219 Ry
estimated scf accuracy < 0.00009316 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.16E-06, avg # of iterations = 3.0
total cpu time spent up to now is 40.5 secs
total energy = -34.00181692 Ry
estimated scf accuracy < 0.00000902 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.13E-07, avg # of iterations = 2.0
total cpu time spent up to now is 40.6 secs
total energy = -34.00181542 Ry
estimated scf accuracy < 0.00000613 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.67E-08, avg # of iterations = 2.0
total cpu time spent up to now is 40.7 secs
total energy = -34.00181560 Ry
estimated scf accuracy < 0.00000073 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.11E-09, avg # of iterations = 3.0
total cpu time spent up to now is 40.8 secs
total energy = -34.00181595 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.17E-09, avg # of iterations = 1.0
total cpu time spent up to now is 40.8 secs
total energy = -34.00181593 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.06E-10, avg # of iterations = 2.0
total cpu time spent up to now is 40.9 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 3.3E-10 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.08E-12, avg # of iterations = 5.0
total cpu time spent up to now is 41.0 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 4.6E-09 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.08E-12, avg # of iterations = 3.0
total cpu time spent up to now is 41.1 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 3.1E-12 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 5.0
total cpu time spent up to now is 41.2 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 7.0E-12 Ry
iteration # 29 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 41.2 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 1.5E-12 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 41.3 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 2.5E-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 41.4 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 1.1E-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 41.4 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 8.4E-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 41.5 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 1.4E-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 41.6 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 8.1E-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 41.7 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 2.3E-15 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 41.7 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 7.3E-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 41.8 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 4.7E-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 41.9 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 1.7E-15 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 41.9 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 9.6E-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 42.0 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 1.2E-16 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 42.1 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 7.7E-16 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 42.1 secs
total energy = -34.00181594 Ry
estimated scf accuracy < 2.0E-16 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 42.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
-23.0428 -10.1080 -8.2692 -5.7792
highest occupied level (ev): -5.7792
! total energy = -34.00181594 Ry
estimated scf accuracy < 8.0E-18 Ry
convergence has been achieved in 43 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 4.0000000000000622
check_charge 4.0000000000000089
check_charge 3.9999999999999756
hartree_curr : 0.08s CPU 0.09s WALL ( 4 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.05s CPU 0.05s WALL ( 4 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 1.41s CPU 1.67s 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 : 1.57s CPU 1.85s 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 : 1.72s CPU 2.01s 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 : 1.94s CPU 2.29s WALL ( 4 calls)
KOHN CURRENT CALCULATED
total energy current: 0.139826189113E+00 0.530442613753E-01 -0.323787062889E+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 0.13s WALL ( 1 calls)
electrons : 31.95s CPU 38.93s WALL ( 12 calls)
update_pot : 0.71s CPU 0.93s WALL ( 20 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
potinit : 0.05s CPU 0.07s WALL ( 1 calls)
hinit0 : 0.03s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 8.64s CPU 9.57s WALL ( 517 calls)
sum_band : 3.38s CPU 3.66s WALL ( 537 calls)
v_of_rho : 17.93s CPU 22.89s WALL ( 538 calls)
mix_rho : 2.45s CPU 3.39s WALL ( 517 calls)
Called by c_bands:
init_us_2 : 0.54s CPU 0.61s WALL ( 1067 calls)
regterg : 8.20s CPU 9.06s WALL ( 517 calls)
Called by *egterg:
rdiaghg : 0.05s CPU 0.06s WALL ( 1714 calls)
h_psi : 8.90s CPU 9.94s WALL ( 2058 calls)
g_psi : 0.03s CPU 0.03s WALL ( 1196 calls)
Called by h_psi:
h_psi:calbec : 0.39s CPU 0.43s WALL ( 2058 calls)
vloc_psi : 8.27s CPU 9.26s WALL ( 2058 calls)
add_vuspsi : 0.20s CPU 0.22s WALL ( 2058 calls)
General routines
calbec : 0.47s CPU 0.51s WALL ( 2478 calls)
fft : 6.48s CPU 7.52s WALL ( 4312 calls)
ffts : 0.88s CPU 0.96s WALL ( 565 calls)
fftw : 8.77s CPU 9.78s WALL ( 8688 calls)
Parallel routines
PWSCF : 35.29s CPU 42.96s WALL
This run was terminated on: 22:21:34 19May2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink