[QE-users] [SUSPECT ATTACHMENT REMOVED] calculation='relax'
alberto santonocito
albesantonocito at gmail.com
Wed Apr 7 23:05:24 CEST 2021
Il giorno mer 7 apr 2021 alle ore 22:50 Paolo Giannozzi <
p.giannozzi at gmail.com> ha scritto:
> On Wed, Apr 7, 2021 at 9:17 PM alberto santonocito <
> albesantonocito at gmail.com> wrote:
>
>
>> I attach the output and the script which generate the input.
>>
>
> apparently the mail server didn't like your attachments. Try to give them
> a name that does not look like an executable
>
> Paolo
>
> Thanks
>> Alberto
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
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&control
calculation = 'relax',
verbosity = 'high',
restart_mode = 'from_scratch',
nstep=400,
etot_conv_thr = 1.d-8,
forc_conv_thr = 1.d-7,
tstress = .true.,
pseudo_dir = '/home/qe/qe-6.4.1/pseudo/',
outdir = '/home/qe/qe-6.4.1/tempdir/'
/
&system
ibrav = -13, A=11.807, B=6.821, C=9.367, cosAB=0.0, cosAC=-0.304365584, cosBC=0.0, nat= 44, ntyp= 3,
ecutwfc = 80.0
lspinorb=.true.
noncolin=.true.
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-6
diagonalization='cg'
electron_maxstep=1000
/
&ions
ion_damping = 0.2,
ion_velocities = 'zero',
ion_nstepe = 1.d1
trust_radius_min = 1.d-5
/
# &cell
# cell_dynamics='damp-w'
# press=15
# press_conv_thr=0.1
# /
ATOMIC_SPECIES
Fe 55.84 Fe.blyp-sp-van_ak.UPF
C 12. C.blyp-van_ak.UPF
O 15.99 O.blyp-van_ak.UPF
ATOMIC_POSITIONS (crystal)
Fe 0.00000000 0.16670000 0.25000000
C 0.00000000 -0.09810000 0.25000000
O 0.00000000 -0.26390000 0.25000000
Fe 0.00000000 -0.16670000 0.75000000
C 0.00000000 0.09810000 0.75000000
O 0.00000000 0.26390000 0.75000000
Fe 0.50000000 0.66670000 0.25000000
C 0.50000000 0.40190000 0.25000000
O 0.50000000 0.23610000 0.25000000
Fe 0.50000000 0.33330000 0.75000000
C 0.50000000 0.59810000 0.75000000
O 0.50000000 0.76390000 0.75000000
C 0.08310000 0.30350000 0.41360000
C 0.12940000 0.16400000 0.18280000
O 0.13540000 0.39120000 0.51580000
O 0.20920000 0.16090000 0.14130000
C -0.08310000 -0.30350000 0.58640000
C -0.12940000 -0.16400000 0.81720000
O -0.13540000 -0.39120000 0.48420000
O -0.20920000 -0.16090000 0.85870000
C -0.08310000 0.30350000 0.08640000
C -0.12940000 0.16400000 0.31720000
O -0.13540000 0.39120000 -0.01580000
O -0.20920000 0.16090000 0.35870000
C 0.08310000 -0.30350000 0.91360000
C 0.12940000 -0.16400000 0.68280000
O 0.13540000 -0.39120000 1.01580000
O 0.20920000 -0.16090000 0.64130000
C 0.58310000 0.80350000 0.41360000
C 0.62940000 0.66400000 0.18280000
O 0.63540000 0.89120000 0.51580000
O 0.70920000 0.66090000 0.14130000
C 0.41690000 0.19650000 0.58640000
C 0.37060000 0.33600000 0.81720000
O 0.36460000 0.10880000 0.48420000
O 0.29080000 0.33910000 0.85870000
C 0.41690000 0.80350000 0.08640000
C 0.37060000 0.66400000 0.31720000
O 0.36460000 0.89120000 -0.01580000
O 0.29080000 0.66090000 0.35870000
C 0.58310000 0.19650000 0.91360000
C 0.62940000 0.33600000 0.68280000
O 0.63540000 0.10880000 1.01580000
O 0.70920000 0.33910000 0.64130000
K_POINTS {automatic}
1 1 1 0 0 0
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Program PWSCF v.6.4.1 starts on 31Mar2021 at 14:40:31
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 2 processor cores
Number of MPI processes: 1
Threads/MPI process: 2
MPI processes distributed on 1 nodes
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Message from routine setup:
At least one non s.o. pseudo
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Found symmetry operation: I + ( -0.5000 -0.5000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 3663 3663 925 234375 234375 29319
bravais-lattice index = -13
lattice parameter (alat) = 22.3120 a.u.
unit-cell volume = 2424.6270 (a.u.)^3
number of atoms/cell = 44
number of atomic types = 3
number of electrons = 264.00
number of Kohn-Sham states= 264
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0 0)
nstep = 400
Non magnetic calculation with spin-orbit
celldm(1)= 22.311996 celldm(2)= 0.577708 celldm(3)= 0.793343
celldm(4)= 0.000000 celldm(5)= -0.304366 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.500000 -0.288854 0.000000 )
a(2) = ( 0.500000 0.288854 0.000000 )
a(3) = ( -0.241466 0.000000 0.755703 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -1.730978 0.319525 )
b(2) = ( 1.000000 1.730978 0.319525 )
b(3) = ( -0.000000 0.000000 1.323271 )
PseudoPot. # 1 for Fe read from file:
/home/qe/qe-6.4.1/pseudo/Fe.blyp-sp-van_ak.UPF
MD5 check sum: efc6488d0dcf6c2051727f14e5f98dac
Pseudo is Ultrasoft, Zval = 16.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 861 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.500 1.500 1.500
1.500 1.500
PseudoPot. # 2 for C read from file:
/home/qe/qe-6.4.1/pseudo/C.blyp-van_ak.UPF
MD5 check sum: 32572c88509a987615ed41c08d5d54a5
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 721 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
PseudoPot. # 3 for O read from file:
/home/qe/qe-6.4.1/pseudo/O.blyp-van_ak.UPF
MD5 check sum: e2046d13667fdbb6d2ef2a747dbfa176
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 737 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
atomic species valence mass pseudopotential
Fe 16.00 55.84000 Fe( 1.00)
C 4.00 12.00000 C ( 1.00)
O 6.00 15.99000 O ( 1.00)
2 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 inversion
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
double point group C_i (-1)
there are 4 classes and 2 irreducible representations
the character table:
E -E i -i
G_2+ 1.00 -1.00 1.00 -1.00
G_2- 1.00 -1.00 -1.00 1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
i 2
inversion
-i -2
inversion E
Cartesian axes
site n. atom positions (alat units)
1 Fe tau( 1) = ( 0.0229834 0.0481520 0.1889258 )
2 C tau( 2) = ( -0.1094166 -0.0283366 0.1889258 )
3 O tau( 3) = ( -0.1923166 -0.0762286 0.1889258 )
4 Fe tau( 4) = ( -0.2644497 -0.0481520 0.5667773 )
5 C tau( 5) = ( -0.1320497 0.0283366 0.5667773 )
6 O tau( 6) = ( -0.0491497 0.0762286 0.5667773 )
7 Fe tau( 7) = ( 0.5229834 0.0481520 0.1889258 )
8 C tau( 8) = ( 0.3905834 -0.0283366 0.1889258 )
9 O tau( 9) = ( 0.3076834 -0.0762286 0.1889258 )
10 Fe tau( 10) = ( 0.2355503 -0.0481520 0.5667773 )
11 C tau( 11) = ( 0.3679503 0.0283366 0.5667773 )
12 O tau( 12) = ( 0.4508503 0.0762286 0.5667773 )
13 C tau( 13) = ( 0.0934295 0.0636634 0.3125588 )
14 C tau( 14) = ( 0.1025600 0.0099944 0.1381425 )
15 O tau( 15) = ( 0.1387517 0.0738889 0.3897916 )
16 O tau( 16) = ( 0.1509308 -0.0139517 0.1067808 )
17 C tau( 17) = ( -0.3348958 -0.0636634 0.4431442 )
18 C tau( 18) = ( -0.3440262 -0.0099944 0.6175605 )
19 O tau( 19) = ( -0.3802180 -0.0738889 0.3659114 )
20 O tau( 20) = ( -0.3923971 0.0139517 0.6489222 )
21 C tau( 21) = ( 0.0893373 0.1116710 0.0652927 )
22 C tau( 22) = ( -0.0592931 0.0847498 0.2397090 )
23 O tau( 23) = ( 0.1317152 0.1521106 -0.0119401 )
24 O tau( 24) = ( -0.1107640 0.1069049 0.2710707 )
25 C tau( 25) = ( -0.3308036 -0.1116710 0.6904103 )
26 C tau( 26) = ( -0.1821732 -0.0847498 0.5159940 )
27 O tau( 27) = ( -0.3731815 -0.1521106 0.7676431 )
28 O tau( 28) = ( -0.1307023 -0.1069049 0.4846323 )
29 C tau( 29) = ( 0.5934295 0.0636634 0.3125588 )
30 C tau( 30) = ( 0.6025600 0.0099944 0.1381425 )
31 O tau( 31) = ( 0.6387517 0.0738889 0.3897916 )
32 O tau( 32) = ( 0.6509308 -0.0139517 0.1067808 )
33 C tau( 33) = ( 0.1651042 -0.0636634 0.4431442 )
34 C tau( 34) = ( 0.1559738 -0.0099944 0.6175605 )
35 O tau( 35) = ( 0.1197820 -0.0738889 0.3659114 )
36 O tau( 36) = ( 0.1076029 0.0139517 0.6489222 )
37 C tau( 37) = ( 0.5893373 0.1116710 0.0652927 )
38 C tau( 38) = ( 0.4407069 0.0847498 0.2397090 )
39 O tau( 39) = ( 0.6317152 0.1521106 -0.0119401 )
40 O tau( 40) = ( 0.3892360 0.1069049 0.2710707 )
41 C tau( 41) = ( 0.1691964 -0.1116710 0.6904103 )
42 C tau( 42) = ( 0.3178268 -0.0847498 0.5159940 )
43 O tau( 43) = ( 0.1268185 -0.1521106 0.7676431 )
44 O tau( 44) = ( 0.3692977 -0.1069049 0.4846323 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Fe tau( 1) = ( -0.0000000 0.1667000 0.2500000 )
2 C tau( 2) = ( -0.0000000 -0.0981000 0.2500000 )
3 O tau( 3) = ( 0.0000000 -0.2639000 0.2500000 )
4 Fe tau( 4) = ( -0.0000000 -0.1667000 0.7500000 )
5 C tau( 5) = ( -0.0000000 0.0981000 0.7500000 )
6 O tau( 6) = ( -0.0000000 0.2639000 0.7500000 )
7 Fe tau( 7) = ( 0.5000000 0.6667000 0.2500000 )
8 C tau( 8) = ( 0.5000000 0.4019000 0.2500000 )
9 O tau( 9) = ( 0.5000000 0.2361000 0.2500000 )
10 Fe tau( 10) = ( 0.5000000 0.3333000 0.7500000 )
11 C tau( 11) = ( 0.5000000 0.5981000 0.7500000 )
12 O tau( 12) = ( 0.5000000 0.7639000 0.7500000 )
13 C tau( 13) = ( 0.0831000 0.3035000 0.4136000 )
14 C tau( 14) = ( 0.1294000 0.1640000 0.1828000 )
15 O tau( 15) = ( 0.1354000 0.3912000 0.5158000 )
16 O tau( 16) = ( 0.2092000 0.1609000 0.1413000 )
17 C tau( 17) = ( -0.0831000 -0.3035000 0.5864000 )
18 C tau( 18) = ( -0.1294000 -0.1640000 0.8172000 )
19 O tau( 19) = ( -0.1354000 -0.3912000 0.4842000 )
20 O tau( 20) = ( -0.2092000 -0.1609000 0.8587000 )
21 C tau( 21) = ( -0.0831000 0.3035000 0.0864000 )
22 C tau( 22) = ( -0.1294000 0.1640000 0.3172000 )
23 O tau( 23) = ( -0.1354000 0.3912000 -0.0158000 )
24 O tau( 24) = ( -0.2092000 0.1609000 0.3587000 )
25 C tau( 25) = ( 0.0831000 -0.3035000 0.9136000 )
26 C tau( 26) = ( 0.1294000 -0.1640000 0.6828000 )
27 O tau( 27) = ( 0.1354000 -0.3912000 1.0158000 )
28 O tau( 28) = ( 0.2092000 -0.1609000 0.6413000 )
29 C tau( 29) = ( 0.5831000 0.8035000 0.4136000 )
30 C tau( 30) = ( 0.6294000 0.6640000 0.1828000 )
31 O tau( 31) = ( 0.6354000 0.8912000 0.5158000 )
32 O tau( 32) = ( 0.7092000 0.6609000 0.1413000 )
33 C tau( 33) = ( 0.4169000 0.1965000 0.5864000 )
34 C tau( 34) = ( 0.3706000 0.3360000 0.8172000 )
35 O tau( 35) = ( 0.3646000 0.1088000 0.4842000 )
36 O tau( 36) = ( 0.2908000 0.3391000 0.8587000 )
37 C tau( 37) = ( 0.4169000 0.8035000 0.0864000 )
38 C tau( 38) = ( 0.3706000 0.6640000 0.3172000 )
39 O tau( 39) = ( 0.3646000 0.8912000 -0.0158000 )
40 O tau( 40) = ( 0.2908000 0.6609000 0.3587000 )
41 C tau( 41) = ( 0.5831000 0.1965000 0.9136000 )
42 C tau( 42) = ( 0.6294000 0.3360000 0.6828000 )
43 O tau( 43) = ( 0.6354000 0.1088000 1.0158000 )
44 O tau( 44) = ( 0.7092000 0.3391000 0.6413000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 234375 G-vectors FFT dimensions: ( 75, 75, 108)
Dynamical RAM for wfc: 236.04 MB
Dynamical RAM for wfc (w. buffer): 236.04 MB
Dynamical RAM for str. fact: 10.73 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 175.24 MB
Dynamical RAM for qrad: 15.28 MB
Dynamical RAM for rho,v,vnew: 98.53 MB
Dynamical RAM for rhoin: 32.84 MB
Dynamical RAM for rho*nmix: 228.88 MB
Dynamical RAM for G-vectors: 15.20 MB
Dynamical RAM for h,s,v(r/c): 3.19 MB
Dynamical RAM for <psi|beta>: 3.16 MB
Dynamical RAM for wfcinit/wfcrot: 572.75 MB
Dynamical RAM for addusdens: 736.71 MB
Dynamical RAM for addusforce: 1132.06 MB
Dynamical RAM for addusstress: 729.56 MB
Estimated static dynamical RAM per process > 864.12 MB
Estimated max dynamical RAM per process > 1.95 GB
Initial potential from superposition of free atoms
starting charge 261.99870, renormalised to 264.00000
Starting wfcs are 424 randomized atomic wfcs
total cpu time spent up to now is 292.6 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 3.0
total cpu time spent up to now is 2228.1 secs
total energy = -1844.26988650 Ry
Harris-Foulkes estimate = -1855.59799543 Ry
estimated scf accuracy < 15.79524343 Ry
iteration # 2 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 5.98E-03, avg # of iterations = 4.4
total cpu time spent up to now is 4599.0 secs
total energy = -1848.01931754 Ry
Harris-Foulkes estimate = -1852.71987830 Ry
estimated scf accuracy < 8.12558877 Ry
iteration # 3 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.08E-03, avg # of iterations = 4.1
total cpu time spent up to now is 6799.3 secs
total energy = -1849.33036455 Ry
Harris-Foulkes estimate = -1851.92912081 Ry
estimated scf accuracy < 8.59279063 Ry
iteration # 4 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.08E-03, avg # of iterations = 3.5
total cpu time spent up to now is 8608.4 secs
total energy = -1850.43201138 Ry
Harris-Foulkes estimate = -1850.83586800 Ry
estimated scf accuracy < 1.07947760 Ry
iteration # 5 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 4.09E-04, avg # of iterations = 4.1
total cpu time spent up to now is 10803.5 secs
total energy = -1850.67772697 Ry
Harris-Foulkes estimate = -1851.23043932 Ry
estimated scf accuracy < 2.82167518 Ry
iteration # 6 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 4.09E-04, avg # of iterations = 3.5
total cpu time spent up to now is 12543.4 secs
total energy = -1850.82431909 Ry
Harris-Foulkes estimate = -1850.86814224 Ry
estimated scf accuracy < 0.18764946 Ry
iteration # 7 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 7.11E-05, avg # of iterations = 3.7
total cpu time spent up to now is 14508.3 secs
total energy = -1850.86543235 Ry
Harris-Foulkes estimate = -1850.88812495 Ry
estimated scf accuracy < 0.10135451 Ry
iteration # 8 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.84E-05, avg # of iterations = 3.5
total cpu time spent up to now is 16285.3 secs
total energy = -1850.88269956 Ry
Harris-Foulkes estimate = -1850.88896492 Ry
estimated scf accuracy < 0.08318421 Ry
iteration # 9 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.15E-05, avg # of iterations = 3.4
total cpu time spent up to now is 18019.6 secs
total energy = -1850.88016326 Ry
Harris-Foulkes estimate = -1850.89398173 Ry
estimated scf accuracy < 0.23398573 Ry
iteration # 10 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.15E-05, avg # of iterations = 3.1
total cpu time spent up to now is 19506.7 secs
total energy = -1850.86555656 Ry
Harris-Foulkes estimate = -1850.88313724 Ry
estimated scf accuracy < 0.16660222 Ry
iteration # 11 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.15E-05, avg # of iterations = 3.1
total cpu time spent up to now is 21031.8 secs
total energy = -1850.88486963 Ry
Harris-Foulkes estimate = -1850.88920868 Ry
estimated scf accuracy < 0.07172125 Ry
iteration # 12 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 2.72E-05, avg # of iterations = 3.0
total cpu time spent up to now is 22477.8 secs
total energy = -1850.87834864 Ry
Harris-Foulkes estimate = -1850.88571429 Ry
estimated scf accuracy < 0.05721119 Ry
iteration # 13 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 2.17E-05, avg # of iterations = 3.1
total cpu time spent up to now is 24005.0 secs
total energy = -1850.88477480 Ry
Harris-Foulkes estimate = -1850.88509734 Ry
estimated scf accuracy < 0.01213027 Ry
iteration # 14 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 4.59E-06, avg # of iterations = 3.1
total cpu time spent up to now is 25503.9 secs
total energy = -1850.88285888 Ry
Harris-Foulkes estimate = -1850.88520704 Ry
estimated scf accuracy < 0.02548366 Ry
iteration # 15 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 4.59E-06, avg # of iterations = 3.1
total cpu time spent up to now is 27007.0 secs
total energy = -1850.88376094 Ry
Harris-Foulkes estimate = -1850.88396010 Ry
estimated scf accuracy < 0.00054413 Ry
iteration # 16 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 2.06E-07, avg # of iterations = 3.9
total cpu time spent up to now is 29087.8 secs
total energy = -1850.88485297 Ry
Harris-Foulkes estimate = -1850.88510477 Ry
estimated scf accuracy < 0.01938154 Ry
iteration # 17 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 2.06E-07, avg # of iterations = 3.2
total cpu time spent up to now is 30639.5 secs
total energy = -1850.88442060 Ry
Harris-Foulkes estimate = -1850.88489423 Ry
estimated scf accuracy < 0.01888519 Ry
iteration # 18 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 2.06E-07, avg # of iterations = 3.2
total cpu time spent up to now is 32231.0 secs
total energy = -1850.88407288 Ry
Harris-Foulkes estimate = -1850.88447608 Ry
estimated scf accuracy < 0.01225454 Ry
iteration # 19 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 2.06E-07, avg # of iterations = 3.2
total cpu time spent up to now is 33806.9 secs
total energy = -1850.88386122 Ry
Harris-Foulkes estimate = -1850.88419364 Ry
estimated scf accuracy < 0.00365910 Ry
iteration # 20 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 2.06E-07, avg # of iterations = 3.5
total cpu time spent up to now is 35560.0 secs
total energy = -1850.88412250 Ry
Harris-Foulkes estimate = -1850.88415447 Ry
estimated scf accuracy < 0.00068447 Ry
iteration # 21 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 2.06E-07, avg # of iterations = 3.0
total cpu time spent up to now is 36998.3 secs
total energy = -1850.88408847 Ry
Harris-Foulkes estimate = -1850.88413157 Ry
estimated scf accuracy < 0.00060231 Ry
iteration # 22 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 2.06E-07, avg # of iterations = 3.1
total cpu time spent up to now is 38513.6 secs
total energy = -1850.88411714 Ry
Harris-Foulkes estimate = -1850.88411876 Ry
estimated scf accuracy < 0.00001343 Ry
iteration # 23 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 5.09E-09, avg # of iterations = 3.7
total cpu time spent up to now is 40426.1 secs
total energy = -1850.88412125 Ry
Harris-Foulkes estimate = -1850.88412632 Ry
estimated scf accuracy < 0.00007716 Ry
iteration # 24 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 5.09E-09, avg # of iterations = 3.3
total cpu time spent up to now is 42043.3 secs
total energy = -1850.88412485 Ry
Harris-Foulkes estimate = -1850.88412256 Ry
estimated scf accuracy < 0.00003377 Ry
iteration # 25 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 5.09E-09, avg # of iterations = 3.1
total cpu time spent up to now is 43537.2 secs
total energy = -1850.88411675 Ry
Harris-Foulkes estimate = -1850.88412552 Ry
estimated scf accuracy < 0.00006219 Ry
iteration # 26 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 5.09E-09, avg # of iterations = 3.5
total cpu time spent up to now is 45294.0 secs
total energy = -1850.88412194 Ry
Harris-Foulkes estimate = -1850.88412462 Ry
estimated scf accuracy < 0.00002404 Ry
iteration # 27 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 5.09E-09, avg # of iterations = 3.1
total cpu time spent up to now is 46784.5 secs
total energy = -1850.88412194 Ry
Harris-Foulkes estimate = -1850.88412238 Ry
estimated scf accuracy < 0.00001552 Ry
iteration # 28 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 5.09E-09, avg # of iterations = 3.1
total cpu time spent up to now is 48261.6 secs
total energy = -1850.88412179 Ry
Harris-Foulkes estimate = -1850.88412240 Ry
estimated scf accuracy < 0.00000540 Ry
iteration # 29 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 2.04E-09, avg # of iterations = 3.4
total cpu time spent up to now is 49956.8 secs
total energy = -1850.88412278 Ry
Harris-Foulkes estimate = -1850.88412329 Ry
estimated scf accuracy < 0.00001070 Ry
iteration # 30 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 2.04E-09, avg # of iterations = 3.0
total cpu time spent up to now is 51417.9 secs
total energy = -1850.88412260 Ry
Harris-Foulkes estimate = -1850.88412284 Ry
estimated scf accuracy < 0.00000922 Ry
iteration # 31 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 2.04E-09, avg # of iterations = 3.0
total cpu time spent up to now is 52850.2 secs
total energy = -1850.88412252 Ry
Harris-Foulkes estimate = -1850.88412264 Ry
estimated scf accuracy < 0.00000799 Ry
iteration # 32 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 2.04E-09, avg # of iterations = 3.1
total cpu time spent up to now is 54349.2 secs
total energy = -1850.88412269 Ry
Harris-Foulkes estimate = -1850.88412271 Ry
estimated scf accuracy < 0.00000137 Ry
iteration # 33 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 5.19E-10, avg # of iterations = 3.1
total cpu time spent up to now is 55870.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 29319 PWs) bands (ev):
-78.3757 -78.3757 -78.3757 -78.3757 -78.3753 -78.3753 -78.3753 -78.3753
-48.0325 -48.0325 -48.0325 -48.0325 -48.0324 -48.0324 -48.0324 -48.0324
-43.7338 -43.7338 -43.7337 -43.7337 -43.7336 -43.7336 -43.7336 -43.7336
-43.4406 -43.4406 -43.4406 -43.4406 -43.4334 -43.4334 -43.4334 -43.4334
-21.6461 -21.6461 -21.6353 -21.6353 -21.5420 -21.5420 -21.5413 -21.5413
-21.3320 -21.3320 -21.2911 -21.2911 -21.2002 -21.2002 -21.1723 -21.1723
-18.8337 -18.8337 -17.0380 -17.0380 -16.5504 -16.5504 -15.2345 -15.2345
-15.2108 -15.2108 -15.0672 -15.0672 -15.0516 -15.0516 -14.8308 -14.8308
-14.7271 -14.7271 -14.7082 -14.7082 -14.5042 -14.5042 -13.3635 -13.3635
-7.7754 -7.7754 -7.7218 -7.7218 -7.5256 -7.5256 -7.5110 -7.5110
-6.7736 -6.7736 -6.7186 -6.7186 -6.3670 -6.3670 -6.3261 -6.3261
-5.3443 -5.3443 -5.2891 -5.2891 -5.0480 -5.0480 -5.0224 -5.0224
-5.0185 -5.0185 -4.9532 -4.9532 -4.6606 -4.6606 -4.6575 -4.6575
-4.1052 -4.1052 -3.8461 -3.8461 -3.5187 -3.5187 -3.2334 -3.2334
-3.2231 -3.2231 -2.5379 -2.5379 -1.7436 -1.7436 -1.5699 -1.5699
-1.1341 -1.1341 -1.0987 -1.0987 -0.9977 -0.9977 -0.9211 -0.9211
-0.8005 -0.8005 -0.7528 -0.7528 -0.6867 -0.6867 -0.4444 -0.4444
-0.2783 -0.2783 -0.0035 -0.0035 0.2354 0.2354 0.3258 0.3258
0.4008 0.4008 0.5720 0.5720 0.5735 0.5735 0.6316 0.6316
0.7743 0.7743 0.8928 0.8928 0.9768 0.9768 1.2280 1.2280
1.3787 1.3787 1.4686 1.4686 1.5076 1.5076 1.5601 1.5601
2.0650 2.0650 2.1664 2.1664 2.3693 2.3693 2.3859 2.3859
2.3925 2.3925 2.4444 2.4444 2.5781 2.5781 2.8231 2.8231
2.8775 2.8775 2.8984 2.8984 3.1446 3.1446 3.2571 3.2571
3.3442 3.3442 3.5124 3.5124 3.8560 3.8560 3.8746 3.8746
3.9214 3.9214 3.9682 3.9682 4.0393 4.0393 4.0821 4.0821
4.2157 4.2157 4.2241 4.2241 4.2888 4.2888 4.3847 4.3847
4.4663 4.4663 4.6884 4.6884 4.9017 4.9017 5.4557 5.4557
5.6631 5.6631 5.7606 5.7606 5.7709 5.7709 5.8012 5.8012
5.8289 5.8289 6.5343 6.5343 6.5520 6.5520 7.0323 7.0323
7.2142 7.2142 7.4227 7.4227 7.5921 7.5921 8.2323 8.2323
8.4694 8.4694 8.5383 8.5383 8.5816 8.5816 8.6263 8.6263
8.7243 8.7243 9.2228 9.2228 10.3264 10.3264 11.2697 11.2697
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
highest occupied level (ev): 11.2697
! total energy = -1850.88412245 Ry
Harris-Foulkes estimate = -1850.88412275 Ry
estimated scf accuracy < 0.00000032 Ry
The total energy is the sum of the following terms:
one-electron contribution = -1557.21503915 Ry
hartree contribution = 915.17953049 Ry
xc contribution = -331.41698041 Ry
ewald contribution = -877.43163338 Ry
convergence has been achieved in 33 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.23176240 0.14108356 0.01515193
atom 2 type 2 force = 0.18739849 -0.06352558 -0.21657290
atom 3 type 3 force = -0.23984641 0.08132568 -0.04612813
atom 4 type 1 force = 0.23176240 -0.14108356 -0.01515193
atom 5 type 2 force = -0.18739849 0.06352558 0.21657290
atom 6 type 3 force = 0.23984641 -0.08132568 0.04612813
atom 7 type 1 force = -0.23181987 0.14103145 0.01514511
atom 8 type 2 force = 0.18739746 -0.06352689 -0.21656926
atom 9 type 3 force = -0.23985555 0.08130965 -0.04612680
atom 10 type 1 force = 0.23181987 -0.14103145 -0.01514511
atom 11 type 2 force = -0.18739746 0.06352689 0.21656926
atom 12 type 3 force = 0.23985555 -0.08130965 0.04612680
atom 13 type 2 force = -0.23586189 -0.02698912 -0.48246754
atom 14 type 2 force = -4.62526957 2.17184003 3.10134890
atom 15 type 3 force = 0.28271143 0.06336628 0.43218746
atom 16 type 3 force = 6.74258623 -3.35470450 -4.13099166
atom 17 type 2 force = 0.23586189 0.02698912 0.48246754
atom 18 type 2 force = 4.62526957 -2.17184003 -3.10134890
atom 19 type 3 force = -0.28271143 -0.06336628 -0.43218746
atom 20 type 3 force = -6.74258623 3.35470450 4.13099166
atom 21 type 2 force = -0.25100280 0.24027158 -0.01613397
atom 22 type 2 force = 4.23057944 -1.70661860 -2.53215672
atom 23 type 3 force = 0.04420364 -0.03133789 -0.13805925
atom 24 type 3 force = -5.94080686 2.55399403 3.94408087
atom 25 type 2 force = 0.25100280 -0.24027158 0.01613397
atom 26 type 2 force = -4.23057944 1.70661860 2.53215672
atom 27 type 3 force = -0.04420364 0.03133789 0.13805925
atom 28 type 3 force = 5.94080686 -2.55399403 -3.94408087
atom 29 type 2 force = -0.23585845 -0.02698362 -0.48246572
atom 30 type 2 force = -4.62524428 2.17183990 3.10132306
atom 31 type 3 force = 0.28272924 0.06335726 0.43220527
atom 32 type 3 force = 6.74257687 -3.35468990 -4.13097570
atom 33 type 2 force = 0.23585845 0.02698362 0.48246572
atom 34 type 2 force = 4.62524428 -2.17183990 -3.10132306
atom 35 type 3 force = -0.28272924 -0.06335726 -0.43220527
atom 36 type 3 force = -6.74257687 3.35468990 4.13097570
atom 37 type 2 force = -0.25100445 0.24027484 -0.01612178
atom 38 type 2 force = 4.23054778 -1.70661127 -2.53214223
atom 39 type 3 force = 0.04421663 -0.03132075 -0.13808526
atom 40 type 3 force = -5.94079072 2.55400293 3.94407349
atom 41 type 2 force = 0.25100445 -0.24027484 0.01612178
atom 42 type 2 force = -4.23054778 1.70661127 2.53214223
atom 43 type 3 force = -0.04421663 0.03132075 0.13808526
atom 44 type 3 force = 5.94079072 -2.55400293 -3.94407349
The non-local contrib. to forces
atom 1 type 1 force = 0.08956097 -0.14894675 -0.19013365
atom 2 type 2 force = -0.59532943 -0.03115278 0.03681364
atom 3 type 3 force = 2.32119674 1.79756817 0.00954464
atom 4 type 1 force = -0.08956097 0.14894675 0.19013365
atom 5 type 2 force = 0.59532943 0.03115278 -0.03681364
atom 6 type 3 force = -2.32119674 -1.79756817 -0.00954464
atom 7 type 1 force = 0.08950253 -0.14901313 -0.19011884
atom 8 type 2 force = -0.59530819 -0.03114323 0.03681411
atom 9 type 3 force = 2.32120521 1.79757092 0.00955315
atom 10 type 1 force = -0.08950253 0.14901313 0.19011884
atom 11 type 2 force = 0.59530819 0.03114323 -0.03681411
atom 12 type 3 force = -2.32120521 -1.79757092 -0.00955315
atom 13 type 2 force = 0.19156510 0.01003487 0.40436483
atom 14 type 2 force = -1.59815297 1.03094232 0.84874447
atom 15 type 3 force = -1.29394843 -0.40017047 -2.20102527
atom 16 type 3 force = -1.21426027 0.72996870 0.94579846
atom 17 type 2 force = -0.19156510 -0.01003487 -0.40436483
atom 18 type 2 force = 1.59815297 -1.03094232 -0.84874447
atom 19 type 3 force = 1.29394843 0.40017047 2.20102527
atom 20 type 3 force = 1.21426027 -0.72996870 -0.94579846
atom 21 type 2 force = 0.38355273 -0.08438396 -0.48542624
atom 22 type 2 force = 1.44924876 -0.86066368 -0.95289631
atom 23 type 3 force = -1.30102176 -1.45149270 2.25332559
atom 24 type 3 force = 1.35416479 -0.70064805 -0.48397012
atom 25 type 2 force = -0.38355273 0.08438396 0.48542624
atom 26 type 2 force = -1.44924876 0.86066368 0.95289631
atom 27 type 3 force = 1.30102176 1.45149270 -2.25332559
atom 28 type 3 force = -1.35416479 0.70064805 0.48397012
atom 29 type 2 force = 0.19156652 0.01005492 0.40436148
atom 30 type 2 force = -1.59817619 1.03093411 0.84875497
atom 31 type 3 force = -1.29393571 -0.40015899 -2.20101605
atom 32 type 3 force = -1.21428445 0.72997417 0.94582222
atom 33 type 2 force = -0.19156652 -0.01005492 -0.40436148
atom 34 type 2 force = 1.59817619 -1.03093411 -0.84875497
atom 35 type 3 force = 1.29393571 0.40015899 2.20101605
atom 36 type 3 force = 1.21428445 -0.72997417 -0.94582222
atom 37 type 2 force = 0.38355128 -0.08440129 -0.48542619
atom 38 type 2 force = 1.44926232 -0.86065909 -0.95291299
atom 39 type 3 force = -1.30101755 -1.45149465 2.25330252
atom 40 type 3 force = 1.35419856 -0.70064236 -0.48399060
atom 41 type 2 force = -0.38355128 0.08440129 0.48542619
atom 42 type 2 force = -1.44926232 0.86065909 0.95291299
atom 43 type 3 force = 1.30101755 1.45149465 -2.25330252
atom 44 type 3 force = -1.35419856 0.70064236 0.48399060
The ionic contribution to forces
atom 1 type 1 force = -2.54939635 0.47423048 -1.25373445
atom 2 type 2 force = -3.16855811 -0.55079081 -1.92357722
atom 3 type 3 force = -12.47447811 -2.99665019 -0.74366154
atom 4 type 1 force = 2.54939635 -0.47423048 1.25373445
atom 5 type 2 force = 3.16855811 0.55079081 1.92357722
atom 6 type 3 force = 12.47447811 2.99665019 0.74366154
atom 7 type 1 force = -2.54939635 0.47423048 -1.25373445
atom 8 type 2 force = -3.16855811 -0.55079081 -1.92357722
atom 9 type 3 force = -12.47447811 -2.99665019 -0.74366154
atom 10 type 1 force = 2.54939635 -0.47423048 1.25373445
atom 11 type 2 force = 3.16855811 0.55079081 1.92357722
atom 12 type 3 force = 12.47447811 2.99665019 0.74366154
atom 13 type 2 force = 0.11159043 0.61746962 -0.22780117
atom 14 type 2 force = 1.86573086 -0.89989572 1.12734589
atom 15 type 3 force = 5.36338132 1.84086045 7.66723865
atom 16 type 3 force = 30.47337137 -11.89115948 -16.31608950
atom 17 type 2 force = -0.11159043 -0.61746962 0.22780117
atom 18 type 2 force = -1.86573086 0.89989572 -1.12734589
atom 19 type 3 force = -5.36338132 -1.84086045 -7.66723865
atom 20 type 3 force = -30.47337137 11.89115948 16.31608950
atom 21 type 2 force = 0.19463562 2.07840666 -3.30626355
atom 22 type 2 force = -1.11763648 0.80888573 2.47970851
atom 23 type 3 force = 8.73002529 3.16976686 -9.04661286
atom 24 type 3 force = -26.76027577 8.90778672 20.54370000
atom 25 type 2 force = -0.19463562 -2.07840666 3.30626355
atom 26 type 2 force = 1.11763648 -0.80888573 -2.47970851
atom 27 type 3 force = -8.73002529 -3.16976686 9.04661286
atom 28 type 3 force = 26.76027577 -8.90778672 -20.54370000
atom 29 type 2 force = 0.11159043 0.61746962 -0.22780117
atom 30 type 2 force = 1.86573086 -0.89989572 1.12734589
atom 31 type 3 force = 5.36338132 1.84086045 7.66723865
atom 32 type 3 force = 30.47337137 -11.89115948 -16.31608950
atom 33 type 2 force = -0.11159043 -0.61746962 0.22780117
atom 34 type 2 force = -1.86573086 0.89989572 -1.12734589
atom 35 type 3 force = -5.36338132 -1.84086045 -7.66723865
atom 36 type 3 force = -30.47337137 11.89115948 16.31608950
atom 37 type 2 force = 0.19463562 2.07840666 -3.30626355
atom 38 type 2 force = -1.11763648 0.80888573 2.47970851
atom 39 type 3 force = 8.73002529 3.16976686 -9.04661286
atom 40 type 3 force = -26.76027577 8.90778672 20.54370000
atom 41 type 2 force = -0.19463562 -2.07840666 3.30626355
atom 42 type 2 force = 1.11763648 -0.80888573 -2.47970851
atom 43 type 3 force = -8.73002529 -3.16976686 9.04661286
atom 44 type 3 force = 26.76027577 -8.90778672 -20.54370000
The local contribution to forces
atom 1 type 1 force = 2.22827098 -0.18428924 1.46001271
atom 2 type 2 force = 3.95132723 0.51844924 1.67035084
atom 3 type 3 force = 9.91333159 1.28040609 0.68826670
atom 4 type 1 force = -2.22827098 0.18428924 -1.46001271
atom 5 type 2 force = -3.95132723 -0.51844924 -1.67035084
atom 6 type 3 force = -9.91333159 -1.28040609 -0.68826670
atom 7 type 1 force = 2.22839018 -0.18418266 1.45995545
atom 8 type 2 force = 3.95126252 0.51839808 1.67035383
atom 9 type 3 force = 9.91331712 1.28037308 0.68825145
atom 10 type 1 force = -2.22839018 0.18418266 -1.45995545
atom 11 type 2 force = -3.95126252 -0.51839808 -1.67035383
atom 12 type 3 force = -9.91331712 -1.28037308 -0.68825145
atom 13 type 2 force = -0.53886105 -0.65450124 -0.65869278
atom 14 type 2 force = -4.89287532 2.04078350 1.12551526
atom 15 type 3 force = -3.78676613 -1.37728854 -5.03411548
atom 16 type 3 force = -22.51651901 7.80647487 11.23956839
atom 17 type 2 force = 0.53886105 0.65450124 0.65869278
atom 18 type 2 force = 4.89287532 -2.04078350 -1.12551526
atom 19 type 3 force = 3.78676613 1.37728854 5.03411548
atom 20 type 3 force = 22.51651901 -7.80647487 -11.23956839
atom 21 type 2 force = -0.82921523 -1.75378323 3.77568978
atom 22 type 2 force = 3.89907777 -1.65485104 -4.05880583
atom 23 type 3 force = -7.38477373 -1.74959086 6.65518511
atom 24 type 3 force = 19.46534047 -5.65315554 -16.11541691
atom 25 type 2 force = 0.82921523 1.75378323 -3.77568978
atom 26 type 2 force = -3.89907777 1.65485104 4.05880583
atom 27 type 3 force = 7.38477373 1.74959086 -6.65518511
atom 28 type 3 force = -19.46534047 5.65315554 16.11541691
atom 29 type 2 force = -0.53881965 -0.65448931 -0.65862670
atom 30 type 2 force = -4.89274270 2.04078176 1.12541362
atom 31 type 3 force = -3.78675718 -1.37728468 -5.03409709
atom 32 type 3 force = -22.51647343 7.80651863 11.23952955
atom 33 type 2 force = 0.53881965 0.65448931 0.65862670
atom 34 type 2 force = 4.89274270 -2.04078176 -1.12541362
atom 35 type 3 force = 3.78675718 1.37728468 5.03409709
atom 36 type 3 force = 22.51647343 -7.80651863 -11.23952955
atom 37 type 2 force = -0.82918346 -1.75373887 3.77566659
atom 38 type 2 force = 3.89895575 -1.65481460 -4.05872029
atom 39 type 3 force = -7.38476703 -1.74958680 6.65519947
atom 40 type 3 force = 19.46528331 -5.65314181 -16.11536839
atom 41 type 2 force = 0.82918346 1.75373887 -3.77566659
atom 42 type 2 force = -3.89895575 1.65481460 4.05872029
atom 43 type 3 force = 7.38476703 1.74958680 -6.65519947
atom 44 type 3 force = -19.46528331 5.65314181 16.11536839
The core correction contribution to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 3 force = 0.00000000 0.00000000 0.00000000
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 force = 0.00000000 0.00000000 0.00000000
atom 6 type 3 force = 0.00000000 0.00000000 0.00000000
atom 7 type 1 force = 0.00000000 0.00000000 0.00000000
atom 8 type 2 force = 0.00000000 0.00000000 0.00000000
atom 9 type 3 force = 0.00000000 0.00000000 0.00000000
atom 10 type 1 force = 0.00000000 0.00000000 0.00000000
atom 11 type 2 force = 0.00000000 0.00000000 0.00000000
atom 12 type 3 force = 0.00000000 0.00000000 0.00000000
atom 13 type 2 force = 0.00000000 0.00000000 0.00000000
atom 14 type 2 force = 0.00000000 0.00000000 0.00000000
atom 15 type 3 force = 0.00000000 0.00000000 0.00000000
atom 16 type 3 force = 0.00000000 0.00000000 0.00000000
atom 17 type 2 force = 0.00000000 0.00000000 0.00000000
atom 18 type 2 force = 0.00000000 0.00000000 0.00000000
atom 19 type 3 force = 0.00000000 0.00000000 0.00000000
atom 20 type 3 force = 0.00000000 0.00000000 0.00000000
atom 21 type 2 force = 0.00000000 0.00000000 0.00000000
atom 22 type 2 force = 0.00000000 0.00000000 0.00000000
atom 23 type 3 force = 0.00000000 0.00000000 0.00000000
atom 24 type 3 force = 0.00000000 0.00000000 0.00000000
atom 25 type 2 force = 0.00000000 0.00000000 0.00000000
atom 26 type 2 force = 0.00000000 0.00000000 0.00000000
atom 27 type 3 force = 0.00000000 0.00000000 0.00000000
atom 28 type 3 force = 0.00000000 0.00000000 0.00000000
atom 29 type 2 force = 0.00000000 0.00000000 0.00000000
atom 30 type 2 force = 0.00000000 0.00000000 0.00000000
atom 31 type 3 force = 0.00000000 0.00000000 0.00000000
atom 32 type 3 force = 0.00000000 0.00000000 0.00000000
atom 33 type 2 force = 0.00000000 0.00000000 0.00000000
atom 34 type 2 force = 0.00000000 0.00000000 0.00000000
atom 35 type 3 force = 0.00000000 0.00000000 0.00000000
atom 36 type 3 force = 0.00000000 0.00000000 0.00000000
atom 37 type 2 force = 0.00000000 0.00000000 0.00000000
atom 38 type 2 force = 0.00000000 0.00000000 0.00000000
atom 39 type 3 force = 0.00000000 0.00000000 0.00000000
atom 40 type 3 force = 0.00000000 0.00000000 0.00000000
atom 41 type 2 force = 0.00000000 0.00000000 0.00000000
atom 42 type 2 force = 0.00000000 0.00000000 0.00000000
atom 43 type 3 force = 0.00000000 0.00000000 0.00000000
atom 44 type 3 force = 0.00000000 0.00000000 0.00000000
The Hubbard contrib. to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 3 force = 0.00000000 0.00000000 0.00000000
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 force = 0.00000000 0.00000000 0.00000000
atom 6 type 3 force = 0.00000000 0.00000000 0.00000000
atom 7 type 1 force = 0.00000000 0.00000000 0.00000000
atom 8 type 2 force = 0.00000000 0.00000000 0.00000000
atom 9 type 3 force = 0.00000000 0.00000000 0.00000000
atom 10 type 1 force = 0.00000000 0.00000000 0.00000000
atom 11 type 2 force = 0.00000000 0.00000000 0.00000000
atom 12 type 3 force = 0.00000000 0.00000000 0.00000000
atom 13 type 2 force = 0.00000000 0.00000000 0.00000000
atom 14 type 2 force = 0.00000000 0.00000000 0.00000000
atom 15 type 3 force = 0.00000000 0.00000000 0.00000000
atom 16 type 3 force = 0.00000000 0.00000000 0.00000000
atom 17 type 2 force = 0.00000000 0.00000000 0.00000000
atom 18 type 2 force = 0.00000000 0.00000000 0.00000000
atom 19 type 3 force = 0.00000000 0.00000000 0.00000000
atom 20 type 3 force = 0.00000000 0.00000000 0.00000000
atom 21 type 2 force = 0.00000000 0.00000000 0.00000000
atom 22 type 2 force = 0.00000000 0.00000000 0.00000000
atom 23 type 3 force = 0.00000000 0.00000000 0.00000000
atom 24 type 3 force = 0.00000000 0.00000000 0.00000000
atom 25 type 2 force = 0.00000000 0.00000000 0.00000000
atom 26 type 2 force = 0.00000000 0.00000000 0.00000000
atom 27 type 3 force = 0.00000000 0.00000000 0.00000000
atom 28 type 3 force = 0.00000000 0.00000000 0.00000000
atom 29 type 2 force = 0.00000000 0.00000000 0.00000000
atom 30 type 2 force = 0.00000000 0.00000000 0.00000000
atom 31 type 3 force = 0.00000000 0.00000000 0.00000000
atom 32 type 3 force = 0.00000000 0.00000000 0.00000000
atom 33 type 2 force = 0.00000000 0.00000000 0.00000000
atom 34 type 2 force = 0.00000000 0.00000000 0.00000000
atom 35 type 3 force = 0.00000000 0.00000000 0.00000000
atom 36 type 3 force = 0.00000000 0.00000000 0.00000000
atom 37 type 2 force = 0.00000000 0.00000000 0.00000000
atom 38 type 2 force = 0.00000000 0.00000000 0.00000000
atom 39 type 3 force = 0.00000000 0.00000000 0.00000000
atom 40 type 3 force = 0.00000000 0.00000000 0.00000000
atom 41 type 2 force = 0.00000000 0.00000000 0.00000000
atom 42 type 2 force = 0.00000000 0.00000000 0.00000000
atom 43 type 3 force = 0.00000000 0.00000000 0.00000000
atom 44 type 3 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 1 force = -0.00019800 0.00008907 -0.00099267
atom 2 type 2 force = -0.00004120 -0.00003123 -0.00016015
atom 3 type 3 force = 0.00010338 0.00000160 -0.00027793
atom 4 type 1 force = 0.00019800 -0.00008907 0.00099267
atom 5 type 2 force = 0.00004120 0.00003123 0.00016015
atom 6 type 3 force = -0.00010338 -0.00000160 0.00027793
atom 7 type 1 force = -0.00031623 -0.00000324 -0.00095704
atom 8 type 2 force = 0.00000124 0.00000907 -0.00015998
atom 9 type 3 force = 0.00010023 0.00001584 -0.00026986
atom 10 type 1 force = 0.00031623 0.00000324 0.00095704
atom 11 type 2 force = -0.00000124 -0.00000907 0.00015998
atom 12 type 3 force = -0.00010023 -0.00001584 0.00026986
atom 13 type 2 force = -0.00015638 0.00000763 -0.00033841
atom 14 type 2 force = 0.00002786 0.00000992 -0.00025672
atom 15 type 3 force = 0.00004467 -0.00003516 0.00008955
atom 16 type 3 force = -0.00000585 0.00001140 -0.00026901
atom 17 type 2 force = 0.00015638 -0.00000763 0.00033841
atom 18 type 2 force = -0.00002786 -0.00000992 0.00025672
atom 19 type 3 force = -0.00004467 0.00003516 -0.00008955
atom 20 type 3 force = 0.00000585 -0.00001140 0.00026901
atom 21 type 2 force = 0.00002407 0.00003211 -0.00013395
atom 22 type 2 force = -0.00011061 0.00001040 -0.00016309
atom 23 type 3 force = -0.00002615 -0.00002119 0.00004291
atom 24 type 3 force = -0.00003635 0.00001091 -0.00023210
atom 25 type 2 force = -0.00002407 -0.00003211 0.00013395
atom 26 type 2 force = 0.00011061 -0.00001040 0.00016309
atom 27 type 3 force = 0.00002615 0.00002119 -0.00004291
atom 28 type 3 force = 0.00003635 -0.00001091 0.00023210
atom 29 type 2 force = -0.00019574 -0.00001886 -0.00039933
atom 30 type 2 force = -0.00005625 0.00001975 -0.00019142
atom 31 type 3 force = 0.00004081 -0.00005952 0.00007975
atom 32 type 3 force = -0.00003662 -0.00002322 -0.00023797
atom 33 type 2 force = 0.00019574 0.00001886 0.00039933
atom 34 type 2 force = 0.00005625 -0.00001975 0.00019142
atom 35 type 3 force = -0.00004081 0.00005952 -0.00007975
atom 36 type 3 force = 0.00003662 0.00002322 0.00023797
atom 37 type 2 force = -0.00000789 0.00000834 -0.00009863
atom 38 type 2 force = -0.00003382 -0.00002331 -0.00021746
atom 39 type 3 force = -0.00002407 -0.00000616 0.00002561
atom 40 type 3 force = 0.00000317 0.00000038 -0.00026751
atom 41 type 2 force = 0.00000789 -0.00000834 0.00009863
atom 42 type 2 force = 0.00003382 0.00002331 0.00021746
atom 43 type 3 force = 0.00002407 0.00000616 -0.00002561
atom 44 type 3 force = -0.00000317 -0.00000038 0.00026751
Total force = 27.930798 Total SCF correction = 0.002498
Computing stress (Cartesian axis) and pressure
Message from routine stres:
noncollinear stress + GGA not implemented
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
energy new = -1850.8841224519 Ry
new trust radius = 0.5000000000 bohr
new conv_thr = 0.0000010000 Ry
ATOMIC_POSITIONS (crystal)
Fe -0.001229140 0.166745112 0.250052309
C 0.000595245 -0.098078512 0.249252329
O -0.001031451 -0.264196926 0.249840753
Fe 0.001229140 -0.166745112 0.749947691
C -0.000595245 0.098078512 0.750747671
O 0.001031451 0.264196926 0.750159247
Fe 0.498770939 0.666744721 0.250052285
C 0.500595251 0.401921483 0.249252342
O 0.498968599 0.235802979 0.249840757
Fe 0.501229061 0.333255279 0.749947715
C 0.499404749 0.598078517 0.750747658
O 0.501031401 0.764197021 0.750159243
C 0.082204352 0.302360589 0.411934386
C 0.110110528 0.164326366 0.193506734
O 0.136211683 0.392584001 0.517292033
O 0.238496776 0.159897427 0.127038648
C -0.082204352 -0.302360589 0.588065614
C -0.110110528 -0.164326366 0.806493266
O -0.136211683 -0.392584001 0.482707967
O -0.238496776 -0.159897427 0.872961352
C -0.084853345 0.303916763 0.086344301
C -0.112766667 0.165219327 0.308458279
O -0.135258244 0.391058715 -0.016276620
O -0.232944857 0.160222558 0.372316083
C 0.084853345 -0.303916763 0.913655699
C 0.112766667 -0.165219327 0.691541721
O 0.135258244 -0.391058715 1.016276620
O 0.232944857 -0.160222558 0.627683917
C 0.582204337 0.802360624 0.411934392
C 0.610110573 0.664326410 0.193506645
O 0.636211785 0.892584021 0.517292095
O 0.738496699 0.659897481 0.127038703
C 0.417795663 0.197639376 0.588065608
C 0.389889427 0.335673590 0.806493355
O 0.363788215 0.107415979 0.482707905
O 0.261503301 0.340102519 0.872961297
C 0.415146646 0.803916784 0.086344343
C 0.387233229 0.665219290 0.308458329
O 0.364741690 0.891058805 -0.016276709
O 0.267055139 0.660222634 0.372316057
C 0.584853354 0.196083216 0.913655657
C 0.612766771 0.334780710 0.691541671
O 0.635258310 0.108941195 1.016276709
O 0.732944861 0.339777366 0.627683943
Writing output data file pwscf.save/
Message from routine punch:
wavefunctions written to file
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 55953.8 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 4 eigenvalues not converged
ethr = 1.00E-06, avg # of iterations = 27.7
total cpu time spent up to now is 72569.9 secs
total energy = -1856.70736351 Ry
Harris-Foulkes estimate = -1861.91812594 Ry
estimated scf accuracy < 6.94796350 Ry
iteration # 2 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 2.63E-03, avg # of iterations = 5.2
total cpu time spent up to now is 75483.3 secs
total energy = -1852.12038511 Ry
Harris-Foulkes estimate = -1866.21813725 Ry
estimated scf accuracy < 49.10866935 Ry
iteration # 3 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 2.63E-03, avg # of iterations = 5.3
total cpu time spent up to now is 78429.8 secs
total energy = -1858.19736792 Ry
Harris-Foulkes estimate = -1860.40977229 Ry
estimated scf accuracy < 6.81156622 Ry
iteration # 4 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 2.58E-03, avg # of iterations = 3.8
total cpu time spent up to now is 80410.3 secs
total energy = -1859.36437751 Ry
Harris-Foulkes estimate = -1859.64137706 Ry
estimated scf accuracy < 0.53688721 Ry
iteration # 5 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 2.03E-04, avg # of iterations = 4.8
total cpu time spent up to now is 83068.9 secs
total energy = -1859.63520144 Ry
Harris-Foulkes estimate = -1859.88779963 Ry
estimated scf accuracy < 0.71563250 Ry
iteration # 6 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 2.03E-04, avg # of iterations = 4.1
total cpu time spent up to now is 85251.9 secs
total energy = -1859.87291048 Ry
Harris-Foulkes estimate = -1860.07222228 Ry
estimated scf accuracy < 1.42945972 Ry
iteration # 7 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 2.03E-04, avg # of iterations = 3.2
total cpu time spent up to now is 86806.2 secs
total energy = -1859.71724765 Ry
Harris-Foulkes estimate = -1859.90388519 Ry
estimated scf accuracy < 0.83527480 Ry
iteration # 8 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 2.03E-04, avg # of iterations = 3.4
total cpu time spent up to now is 88519.2 secs
total energy = -1859.77200328 Ry
Harris-Foulkes estimate = -1859.78719161 Ry
estimated scf accuracy < 0.10130772 Ry
iteration # 9 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.84E-05, avg # of iterations = 3.8
total cpu time spent up to now is 90488.0 secs
total energy = -1859.85165242 Ry
Harris-Foulkes estimate = -1859.95418586 Ry
estimated scf accuracy < 0.89839227 Ry
iteration # 10 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.84E-05, avg # of iterations = 3.4
total cpu time spent up to now is 92180.0 secs
total energy = -1859.80818121 Ry
Harris-Foulkes estimate = -1859.86965595 Ry
estimated scf accuracy < 0.59004898 Ry
iteration # 11 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.84E-05, avg # of iterations = 3.2
total cpu time spent up to now is 93762.8 secs
total energy = -1859.76053536 Ry
Harris-Foulkes estimate = -1859.81562364 Ry
estimated scf accuracy < 0.36873819 Ry
iteration # 12 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.84E-05, avg # of iterations = 3.6
total cpu time spent up to now is 95627.8 secs
total energy = -1859.87086138 Ry
Harris-Foulkes estimate = -1859.89580614 Ry
estimated scf accuracy < 0.41356068 Ry
iteration # 13 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.84E-05, avg # of iterations = 3.2
total cpu time spent up to now is 97161.0 secs
total energy = -1859.88426776 Ry
Harris-Foulkes estimate = -1859.88704799 Ry
estimated scf accuracy < 0.50574811 Ry
iteration # 14 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.84E-05, avg # of iterations = 3.0
total cpu time spent up to now is 98602.1 secs
total energy = -1859.87380486 Ry
Harris-Foulkes estimate = -1859.88501339 Ry
estimated scf accuracy < 0.49760799 Ry
iteration # 15 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.84E-05, avg # of iterations = 3.0
total cpu time spent up to now is 100016.4 secs
total energy = -1859.84566038 Ry
Harris-Foulkes estimate = -1859.87437949 Ry
estimated scf accuracy < 0.46172083 Ry
iteration # 16 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.84E-05, avg # of iterations = 3.1
total cpu time spent up to now is 101502.6 secs
total energy = -1859.81464281 Ry
Harris-Foulkes estimate = -1859.84853987 Ry
estimated scf accuracy < 0.33645203 Ry
iteration # 17 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.84E-05, avg # of iterations = 3.3
total cpu time spent up to now is 103123.1 secs
total energy = -1859.83688224 Ry
Harris-Foulkes estimate = -1859.82954360 Ry
estimated scf accuracy < 0.04700236 Ry
iteration # 18 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 1.78E-05, avg # of iterations = 3.1
total cpu time spent up to now is 104647.7 secs
total energy = -1859.84712210 Ry
Harris-Foulkes estimate = -1859.83928615 Ry
estimated scf accuracy < 0.06819963 Ry
iteration # 19 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 1.78E-05, avg # of iterations = 3.1
total cpu time spent up to now is 106172.8 secs
total energy = -1859.84432471 Ry
Harris-Foulkes estimate = -1859.85132131 Ry
estimated scf accuracy < 0.20442104 Ry
iteration # 20 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 1.78E-05, avg # of iterations = 3.0
total cpu time spent up to now is 107620.3 secs
total energy = -1859.81539134 Ry
Harris-Foulkes estimate = -1859.84473236 Ry
estimated scf accuracy < 0.19073551 Ry
iteration # 21 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 1.78E-05, avg # of iterations = 3.5
total cpu time spent up to now is 109410.8 secs
total energy = -1859.84267514 Ry
Harris-Foulkes estimate = -1859.87217185 Ry
estimated scf accuracy < 0.42357555 Ry
iteration # 22 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 1.78E-05, avg # of iterations = 3.2
total cpu time spent up to now is 110974.8 secs
total energy = -1859.82869342 Ry
Harris-Foulkes estimate = -1859.84651099 Ry
estimated scf accuracy < 0.34265416 Ry
iteration # 23 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 1.78E-05, avg # of iterations = 3.2
total cpu time spent up to now is 112514.9 secs
total energy = -1859.83766998 Ry
Harris-Foulkes estimate = -1859.83786213 Ry
estimated scf accuracy < 0.00387999 Ry
iteration # 24 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 1.47E-06, avg # of iterations = 3.6
total cpu time spent up to now is 114350.1 secs
total energy = -1859.84409803 Ry
Harris-Foulkes estimate = -1859.84394878 Ry
estimated scf accuracy < 0.04108203 Ry
iteration # 25 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 1.47E-06, avg # of iterations = 3.2
total cpu time spent up to now is 115933.5 secs
total energy = -1859.85372671 Ry
Harris-Foulkes estimate = -1859.84759375 Ry
estimated scf accuracy < 0.15800953 Ry
iteration # 26 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 1.47E-06, avg # of iterations = 4.1
total cpu time spent up to now is 118166.6 secs
total energy = -1859.84479011 Ry
Harris-Foulkes estimate = -1859.85730682 Ry
estimated scf accuracy < 0.31089124 Ry
iteration # 27 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 1.47E-06, avg # of iterations = 3.8
total cpu time spent up to now is 120150.8 secs
total energy = -1859.84786279 Ry
Harris-Foulkes estimate = -1859.84591276 Ry
estimated scf accuracy < 0.23346335 Ry
iteration # 28 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 1.47E-06, avg # of iterations = 3.0
total cpu time spent up to now is 121604.9 secs
total energy = -1859.84107060 Ry
Harris-Foulkes estimate = -1859.84793974 Ry
estimated scf accuracy < 0.23738732 Ry
iteration # 29 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 1.47E-06, avg # of iterations = 3.2
total cpu time spent up to now is 123202.7 secs
total energy = -1859.83943798 Ry
Harris-Foulkes estimate = -1859.84188958 Ry
estimated scf accuracy < 0.15707269 Ry
iteration # 30 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 1.47E-06, avg # of iterations = 3.2
total cpu time spent up to now is 124772.2 secs
total energy = -1859.84151704 Ry
Harris-Foulkes estimate = -1859.84144085 Ry
estimated scf accuracy < 0.00841474 Ry
iteration # 31 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 1.47E-06, avg # of iterations = 3.0
total cpu time spent up to now is 126232.3 secs
total energy = -1859.84296458 Ry
Harris-Foulkes estimate = -1859.84157729 Ry
estimated scf accuracy < 0.00781962 Ry
iteration # 32 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 1.47E-06, avg # of iterations = 3.3
total cpu time spent up to now is 127841.3 secs
total energy = -1859.84886214 Ry
Harris-Foulkes estimate = -1859.84639473 Ry
estimated scf accuracy < 0.15203344 Ry
iteration # 33 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 1.47E-06, avg # of iterations = 3.5
total cpu time spent up to now is 129593.8 secs
total energy = -1859.83843262 Ry
Harris-Foulkes estimate = -1859.85022989 Ry
estimated scf accuracy < 0.22780999 Ry
iteration # 34 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 1.47E-06, avg # of iterations = 3.5
total cpu time spent up to now is 131407.9 secs
total energy = -1859.84061571 Ry
Harris-Foulkes estimate = -1859.84087722 Ry
estimated scf accuracy < 0.04027505 Ry
iteration # 35 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 1.47E-06, avg # of iterations = 3.2
total cpu time spent up to now is 132991.9 secs
total energy = -1859.84069272 Ry
Harris-Foulkes estimate = -1859.84126908 Ry
estimated scf accuracy < 0.01071146 Ry
iteration # 36 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 1.47E-06, avg # of iterations = 3.2
total cpu time spent up to now is 134521.4 secs
total energy = -1859.84154261 Ry
Harris-Foulkes estimate = -1859.84187472 Ry
estimated scf accuracy < 0.00597212 Ry
iteration # 37 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 1.47E-06, avg # of iterations = 3.0
total cpu time spent up to now is 135972.1 secs
total energy = -1859.84141241 Ry
Harris-Foulkes estimate = -1859.84159889 Ry
estimated scf accuracy < 0.00540214 Ry
iteration # 38 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 1.47E-06, avg # of iterations = 3.0
total cpu time spent up to now is 137425.8 secs
total energy = -1859.84124705 Ry
Harris-Foulkes estimate = -1859.84149047 Ry
estimated scf accuracy < 0.00364601 Ry
iteration # 39 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 1.38E-06, avg # of iterations = 3.2
total cpu time spent up to now is 138952.0 secs
total energy = -1859.84189121 Ry
Harris-Foulkes estimate = -1859.84192198 Ry
estimated scf accuracy < 0.00720468 Ry
iteration # 40 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 1.38E-06, avg # of iterations = 3.0
total cpu time spent up to now is 140393.8 secs
total energy = -1859.84152929 Ry
Harris-Foulkes estimate = -1859.84191501 Ry
estimated scf accuracy < 0.00734845 Ry
iteration # 41 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 1.38E-06, avg # of iterations = 3.0
total cpu time spent up to now is 141827.6 secs
total energy = -1859.84136726 Ry
Harris-Foulkes estimate = -1859.84154249 Ry
estimated scf accuracy < 0.00659132 Ry
iteration # 42 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 1.38E-06, avg # of iterations = 3.0
total cpu time spent up to now is 143222.9 secs
total energy = -1859.84120462 Ry
Harris-Foulkes estimate = -1859.84137921 Ry
estimated scf accuracy < 0.00593110 Ry
iteration # 43 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 1.38E-06, avg # of iterations = 3.1
total cpu time spent up to now is 144713.7 secs
total energy = -1859.84168724 Ry
Harris-Foulkes estimate = -1859.84167189 Ry
estimated scf accuracy < 0.00099359 Ry
iteration # 44 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 146262.8 secs
total energy = -1859.84304388 Ry
Harris-Foulkes estimate = -1859.84249197 Ry
estimated scf accuracy < 0.07181547 Ry
iteration # 45 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 147793.7 secs
total energy = -1859.84412069 Ry
Harris-Foulkes estimate = -1859.84405947 Ry
estimated scf accuracy < 0.18592912 Ry
iteration # 46 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 149338.6 secs
total energy = -1859.84663348 Ry
Harris-Foulkes estimate = -1859.84541788 Ry
estimated scf accuracy < 0.22456484 Ry
iteration # 47 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 150923.5 secs
total energy = -1859.84952702 Ry
Harris-Foulkes estimate = -1859.84776449 Ry
estimated scf accuracy < 0.27270477 Ry
iteration # 48 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.3
total cpu time spent up to now is 152569.0 secs
total energy = -1859.84977486 Ry
Harris-Foulkes estimate = -1859.85147488 Ry
estimated scf accuracy < 0.37038233 Ry
iteration # 49 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 154103.5 secs
total energy = -1859.84869008 Ry
Harris-Foulkes estimate = -1859.85116881 Ry
estimated scf accuracy < 0.33220372 Ry
iteration # 50 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 155686.6 secs
total energy = -1859.84881546 Ry
Harris-Foulkes estimate = -1859.84991249 Ry
estimated scf accuracy < 0.29800102 Ry
iteration # 51 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 157253.8 secs
total energy = -1859.84878733 Ry
Harris-Foulkes estimate = -1859.84909302 Ry
estimated scf accuracy < 0.29255080 Ry
iteration # 52 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.1
total cpu time spent up to now is 158754.5 secs
total energy = -1859.85151422 Ry
Harris-Foulkes estimate = -1859.84900326 Ry
estimated scf accuracy < 0.29354093 Ry
iteration # 53 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.76E-07, avg # of iterations = 3.4
total cpu time spent up to now is 160492.5 secs
total energy = -1859.82567595 Ry
Harris-Foulkes estimate = -1859.85165085 Ry
estimated scf accuracy < 0.29679105 Ry
iteration # 54 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 7.3
total cpu time spent up to now is 164781.4 secs
total energy = -1859.81791035 Ry
Harris-Foulkes estimate = -1859.83777698 Ry
estimated scf accuracy < 0.26765343 Ry
iteration # 55 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 7.0
total cpu time spent up to now is 168917.5 secs
total energy = -1859.79887919 Ry
Harris-Foulkes estimate = -1859.83040976 Ry
estimated scf accuracy < 0.16389416 Ry
iteration # 56 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 4 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 8.6
total cpu time spent up to now is 174073.1 secs
total energy = -1859.86309008 Ry
Harris-Foulkes estimate = -1859.94749655 Ry
estimated scf accuracy < 0.76845935 Ry
iteration # 57 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 4 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 9.1
total cpu time spent up to now is 179498.7 secs
total energy = -1859.84686451 Ry
Harris-Foulkes estimate = -1859.91920557 Ry
estimated scf accuracy < 0.66482843 Ry
iteration # 58 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 8.0
total cpu time spent up to now is 184269.2 secs
total energy = -1859.84556728 Ry
Harris-Foulkes estimate = -1859.87599436 Ry
estimated scf accuracy < 0.37008813 Ry
iteration # 59 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 7.0
total cpu time spent up to now is 188381.5 secs
total energy = -1859.83845160 Ry
Harris-Foulkes estimate = -1859.85542926 Ry
estimated scf accuracy < 0.27558232 Ry
iteration # 60 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 5.8
total cpu time spent up to now is 191676.3 secs
total energy = -1859.83854289 Ry
Harris-Foulkes estimate = -1859.84299467 Ry
estimated scf accuracy < 0.09895228 Ry
iteration # 61 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.5
total cpu time spent up to now is 194119.5 secs
total energy = -1859.84169029 Ry
Harris-Foulkes estimate = -1859.84220780 Ry
estimated scf accuracy < 0.00472825 Ry
iteration # 62 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.0
total cpu time spent up to now is 196179.7 secs
total energy = -1859.84344569 Ry
Harris-Foulkes estimate = -1859.84233174 Ry
estimated scf accuracy < 0.01086442 Ry
iteration # 63 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.1
total cpu time spent up to now is 198343.4 secs
total energy = -1859.84264979 Ry
Harris-Foulkes estimate = -1859.84803732 Ry
estimated scf accuracy < 0.16729545 Ry
iteration # 64 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.9
total cpu time spent up to now is 200334.7 secs
total energy = -1859.83006478 Ry
Harris-Foulkes estimate = -1859.84303428 Ry
estimated scf accuracy < 0.14182009 Ry
iteration # 65 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.9
total cpu time spent up to now is 203016.9 secs
total energy = -1859.84194052 Ry
Harris-Foulkes estimate = -1859.85329349 Ry
estimated scf accuracy < 0.31448209 Ry
iteration # 66 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.1
total cpu time spent up to now is 205175.3 secs
total energy = -1859.83552901 Ry
Harris-Foulkes estimate = -1859.84333888 Ry
estimated scf accuracy < 0.26251726 Ry
iteration # 67 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.1
total cpu time spent up to now is 207310.4 secs
total energy = -1859.84128175 Ry
Harris-Foulkes estimate = -1859.84122795 Ry
estimated scf accuracy < 0.00343273 Ry
iteration # 68 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.4
total cpu time spent up to now is 209039.0 secs
total energy = -1859.84180387 Ry
Harris-Foulkes estimate = -1859.84168760 Ry
estimated scf accuracy < 0.00307328 Ry
iteration # 69 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.8
total cpu time spent up to now is 211023.4 secs
total energy = -1859.84358204 Ry
Harris-Foulkes estimate = -1859.84292992 Ry
estimated scf accuracy < 0.05475385 Ry
iteration # 70 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.1
total cpu time spent up to now is 213186.3 secs
total energy = -1859.84492005 Ry
Harris-Foulkes estimate = -1859.84523864 Ry
estimated scf accuracy < 0.15129160 Ry
iteration # 71 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.7
total cpu time spent up to now is 215043.0 secs
total energy = -1859.84278327 Ry
Harris-Foulkes estimate = -1859.84897058 Ry
estimated scf accuracy < 0.31118282 Ry
iteration # 72 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.9
total cpu time spent up to now is 217068.7 secs
total energy = -1859.84670885 Ry
Harris-Foulkes estimate = -1859.84517574 Ry
estimated scf accuracy < 0.24024093 Ry
iteration # 73 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.8
total cpu time spent up to now is 218993.4 secs
total energy = -1859.85141810 Ry
Harris-Foulkes estimate = -1859.84737392 Ry
estimated scf accuracy < 0.25831628 Ry
iteration # 74 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.6
total cpu time spent up to now is 220867.2 secs
total energy = -1859.84721285 Ry
Harris-Foulkes estimate = -1859.85238056 Ry
estimated scf accuracy < 0.30643562 Ry
iteration # 75 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.7
total cpu time spent up to now is 222765.1 secs
total energy = -1859.84730771 Ry
Harris-Foulkes estimate = -1859.84781642 Ry
estimated scf accuracy < 0.27936829 Ry
iteration # 76 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.4
total cpu time spent up to now is 224458.0 secs
total energy = -1859.84729311 Ry
Harris-Foulkes estimate = -1859.84751844 Ry
estimated scf accuracy < 0.28405798 Ry
iteration # 77 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.1
total cpu time spent up to now is 225950.4 secs
total energy = -1859.84409302 Ry
Harris-Foulkes estimate = -1859.84735515 Ry
estimated scf accuracy < 0.28032525 Ry
iteration # 78 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.9
total cpu time spent up to now is 228637.3 secs
total energy = -1859.83511058 Ry
Harris-Foulkes estimate = -1859.84520246 Ry
estimated scf accuracy < 0.25609700 Ry
iteration # 79 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 6.8
total cpu time spent up to now is 232569.7 secs
total energy = -1859.78662712 Ry
Harris-Foulkes estimate = -1859.84541119 Ry
estimated scf accuracy < 0.27906065 Ry
iteration # 80 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 4 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 8.4
total cpu time spent up to now is 237463.4 secs
total energy = -1859.83549992 Ry
Harris-Foulkes estimate = -1859.89186831 Ry
estimated scf accuracy < 0.37374441 Ry
iteration # 81 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 8.0
total cpu time spent up to now is 242152.1 secs
total energy = -1859.85390781 Ry
Harris-Foulkes estimate = -1859.88247051 Ry
estimated scf accuracy < 0.40903093 Ry
iteration # 82 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 6.9
total cpu time spent up to now is 246140.0 secs
total energy = -1859.84228011 Ry
Harris-Foulkes estimate = -1859.86040238 Ry
estimated scf accuracy < 0.32203931 Ry
iteration # 83 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 6.4
total cpu time spent up to now is 249803.8 secs
total energy = -1859.83975402 Ry
Harris-Foulkes estimate = -1859.84731031 Ry
estimated scf accuracy < 0.17847374 Ry
iteration # 84 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 5.6
total cpu time spent up to now is 253002.4 secs
total energy = -1859.84079489 Ry
Harris-Foulkes estimate = -1859.84309489 Ry
estimated scf accuracy < 0.07336979 Ry
iteration # 85 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.5
total cpu time spent up to now is 255435.2 secs
total energy = -1859.84206137 Ry
Harris-Foulkes estimate = -1859.84228980 Ry
estimated scf accuracy < 0.00500912 Ry
iteration # 86 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.7
total cpu time spent up to now is 257361.6 secs
total energy = -1859.84392744 Ry
Harris-Foulkes estimate = -1859.84329956 Ry
estimated scf accuracy < 0.04082012 Ry
iteration # 87 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.8
total cpu time spent up to now is 259359.9 secs
total energy = -1859.84107042 Ry
Harris-Foulkes estimate = -1859.84538653 Ry
estimated scf accuracy < 0.13342357 Ry
iteration # 88 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 6.1
total cpu time spent up to now is 262806.2 secs
total energy = -1859.83788195 Ry
Harris-Foulkes estimate = -1859.84642398 Ry
estimated scf accuracy < 0.04115364 Ry
iteration # 89 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 6.4
total cpu time spent up to now is 266481.6 secs
total energy = -1859.83519890 Ry
Harris-Foulkes estimate = -1859.84889076 Ry
estimated scf accuracy < 0.27255014 Ry
iteration # 90 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 5.2
total cpu time spent up to now is 269138.7 secs
total energy = -1859.84099745 Ry
Harris-Foulkes estimate = -1859.84138623 Ry
estimated scf accuracy < 0.03162305 Ry
iteration # 91 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.3
total cpu time spent up to now is 270802.6 secs
total energy = -1859.84211707 Ry
Harris-Foulkes estimate = -1859.84218500 Ry
estimated scf accuracy < 0.01515717 Ry
iteration # 92 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.3
total cpu time spent up to now is 272451.1 secs
total energy = -1859.84188957 Ry
Harris-Foulkes estimate = -1859.84232603 Ry
estimated scf accuracy < 0.01273527 Ry
iteration # 93 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.6
total cpu time spent up to now is 274301.2 secs
total energy = -1859.84228414 Ry
Harris-Foulkes estimate = -1859.84271211 Ry
estimated scf accuracy < 0.05420415 Ry
iteration # 94 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.4
total cpu time spent up to now is 276039.1 secs
total energy = -1859.84217139 Ry
Harris-Foulkes estimate = -1859.84291738 Ry
estimated scf accuracy < 0.05513946 Ry
iteration # 95 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 277605.9 secs
total energy = -1859.84141492 Ry
Harris-Foulkes estimate = -1859.84229434 Ry
estimated scf accuracy < 0.05258382 Ry
iteration # 96 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.9
total cpu time spent up to now is 279661.8 secs
total energy = -1859.84173170 Ry
Harris-Foulkes estimate = -1859.84229998 Ry
estimated scf accuracy < 0.02930702 Ry
iteration # 97 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 5.4
total cpu time spent up to now is 282739.2 secs
total energy = -1859.84190387 Ry
Harris-Foulkes estimate = -1859.84315157 Ry
estimated scf accuracy < 0.03299416 Ry
iteration # 98 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.5
total cpu time spent up to now is 285202.1 secs
total energy = -1859.84270043 Ry
Harris-Foulkes estimate = -1859.84261582 Ry
estimated scf accuracy < 0.03577746 Ry
iteration # 99 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.4
total cpu time spent up to now is 287560.8 secs
total energy = -1859.84585822 Ry
Harris-Foulkes estimate = -1859.84349337 Ry
estimated scf accuracy < 0.03907427 Ry
iteration #100 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 5.7
total cpu time spent up to now is 290841.0 secs
total energy = -1859.85311112 Ry
Harris-Foulkes estimate = -1859.85830430 Ry
estimated scf accuracy < 0.43064714 Ry
iteration #101 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.4
total cpu time spent up to now is 293284.1 secs
total energy = -1859.85054683 Ry
Harris-Foulkes estimate = -1859.85644162 Ry
estimated scf accuracy < 0.40039823 Ry
iteration #102 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 6.5
total cpu time spent up to now is 297100.1 secs
total energy = -1859.83353475 Ry
Harris-Foulkes estimate = -1859.85708005 Ry
estimated scf accuracy < 0.36379964 Ry
iteration #103 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 6.6
total cpu time spent up to now is 300880.5 secs
total energy = -1859.82096132 Ry
Harris-Foulkes estimate = -1859.84208984 Ry
estimated scf accuracy < 0.19425228 Ry
iteration #104 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 6.7
total cpu time spent up to now is 304811.4 secs
total energy = -1859.84515882 Ry
Harris-Foulkes estimate = -1859.86639182 Ry
estimated scf accuracy < 0.31210106 Ry
iteration #105 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 6.2
total cpu time spent up to now is 308400.6 secs
total energy = -1859.84399111 Ry
Harris-Foulkes estimate = -1859.85070594 Ry
estimated scf accuracy < 0.24420563 Ry
iteration #106 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.7
total cpu time spent up to now is 310973.8 secs
total energy = -1859.84282583 Ry
Harris-Foulkes estimate = -1859.84517050 Ry
estimated scf accuracy < 0.17688644 Ry
iteration #107 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.3
total cpu time spent up to now is 312627.1 secs
total energy = -1859.84733492 Ry
Harris-Foulkes estimate = -1859.84316544 Ry
estimated scf accuracy < 0.13163307 Ry
iteration #108 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 5.0
total cpu time spent up to now is 315423.2 secs
total energy = -1859.81564566 Ry
Harris-Foulkes estimate = -1859.84845322 Ry
estimated scf accuracy < 0.16447532 Ry
iteration #109 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 6.7
total cpu time spent up to now is 319364.0 secs
total energy = -1859.85028310 Ry
Harris-Foulkes estimate = -1859.87628123 Ry
estimated scf accuracy < 0.46191813 Ry
iteration #110 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 5.7
total cpu time spent up to now is 322600.0 secs
total energy = -1859.84114094 Ry
Harris-Foulkes estimate = -1859.85408797 Ry
estimated scf accuracy < 0.39791671 Ry
iteration #111 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.8
total cpu time spent up to now is 325230.3 secs
total energy = -1859.83016798 Ry
Harris-Foulkes estimate = -1859.84329501 Ry
estimated scf accuracy < 0.21620480 Ry
iteration #112 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.8
total cpu time spent up to now is 327891.5 secs
total energy = -1859.83985445 Ry
Harris-Foulkes estimate = -1859.84715940 Ry
estimated scf accuracy < 0.10702361 Ry
iteration #113 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.3
total cpu time spent up to now is 330169.1 secs
total energy = -1859.83919230 Ry
Harris-Foulkes estimate = -1859.84131246 Ry
estimated scf accuracy < 0.03356330 Ry
iteration #114 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.7
total cpu time spent up to now is 332132.8 secs
total energy = -1859.84744055 Ry
Harris-Foulkes estimate = -1859.84721127 Ry
estimated scf accuracy < 0.23927326 Ry
iteration #115 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 333693.9 secs
total energy = -1859.84491875 Ry
Harris-Foulkes estimate = -1859.84853196 Ry
estimated scf accuracy < 0.28119218 Ry
iteration #116 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 335282.1 secs
total energy = -1859.84895443 Ry
Harris-Foulkes estimate = -1859.84715756 Ry
estimated scf accuracy < 0.22926086 Ry
iteration #117 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 336881.1 secs
total energy = -1859.85202025 Ry
Harris-Foulkes estimate = -1859.85074982 Ry
estimated scf accuracy < 0.27569637 Ry
iteration #118 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 338491.6 secs
total energy = -1859.84836687 Ry
Harris-Foulkes estimate = -1859.85263008 Ry
estimated scf accuracy < 0.30430241 Ry
iteration #119 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.4
total cpu time spent up to now is 340240.2 secs
total energy = -1859.84488242 Ry
Harris-Foulkes estimate = -1859.84856671 Ry
estimated scf accuracy < 0.28686276 Ry
iteration #120 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.7
total cpu time spent up to now is 342140.1 secs
total energy = -1859.84221309 Ry
Harris-Foulkes estimate = -1859.84518495 Ry
estimated scf accuracy < 0.27187583 Ry
iteration #121 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.4
total cpu time spent up to now is 343846.1 secs
total energy = -1859.84356504 Ry
Harris-Foulkes estimate = -1859.84234279 Ry
estimated scf accuracy < 0.25777380 Ry
iteration #122 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.76E-07, avg # of iterations = 3.1
total cpu time spent up to now is 345349.7 secs
total energy = -1859.78183367 Ry
Harris-Foulkes estimate = -1859.84360468 Ry
estimated scf accuracy < 0.26021286 Ry
iteration #123 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 11.4
total cpu time spent up to now is 351774.6 secs
total energy = -1859.87020907 Ry
Harris-Foulkes estimate = -1859.93730204 Ry
estimated scf accuracy < 0.63740031 Ry
iteration #124 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 7.3
total cpu time spent up to now is 356085.5 secs
total energy = -1859.86335135 Ry
Harris-Foulkes estimate = -1859.88098007 Ry
estimated scf accuracy < 0.42850877 Ry
iteration #125 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 5.2
total cpu time spent up to now is 359004.8 secs
total energy = -1859.83328034 Ry
Harris-Foulkes estimate = -1859.86460533 Ry
estimated scf accuracy < 0.33829157 Ry
iteration #126 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 5.8
total cpu time spent up to now is 362379.2 secs
total energy = -1859.83654460 Ry
Harris-Foulkes estimate = -1859.83917186 Ry
estimated scf accuracy < 0.12811105 Ry
iteration #127 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 5.2
total cpu time spent up to now is 365324.8 secs
total energy = -1859.84050892 Ry
Harris-Foulkes estimate = -1859.84339976 Ry
estimated scf accuracy < 0.03345505 Ry
iteration #128 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.3
total cpu time spent up to now is 367602.6 secs
total energy = -1859.84198575 Ry
Harris-Foulkes estimate = -1859.84204778 Ry
estimated scf accuracy < 0.00265037 Ry
iteration #129 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.9
total cpu time spent up to now is 369707.6 secs
total energy = -1859.84395643 Ry
Harris-Foulkes estimate = -1859.84447891 Ry
estimated scf accuracy < 0.06222929 Ry
iteration #130 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.4
total cpu time spent up to now is 371471.2 secs
total energy = -1859.84333355 Ry
Harris-Foulkes estimate = -1859.84464406 Ry
estimated scf accuracy < 0.12095635 Ry
iteration #131 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.76E-07, avg # of iterations = 3.0
total cpu time spent up to now is 372943.6 secs
total energy = -1859.84132685 Ry
Harris-Foulkes estimate = -1859.84335690 Ry
estimated scf accuracy < 0.11696991 Ry
iteration #132 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 5.0
total cpu time spent up to now is 375745.3 secs
total energy = -1859.83646992 Ry
Harris-Foulkes estimate = -1859.84265170 Ry
estimated scf accuracy < 0.05748239 Ry
iteration #133 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 5.1
total cpu time spent up to now is 378599.7 secs
total energy = -1859.84292599 Ry
Harris-Foulkes estimate = -1859.84750316 Ry
estimated scf accuracy < 0.17352028 Ry
iteration #134 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.9
total cpu time spent up to now is 380680.5 secs
total energy = -1859.83272967 Ry
Harris-Foulkes estimate = -1859.84361968 Ry
estimated scf accuracy < 0.18969961 Ry
iteration #135 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.3
total cpu time spent up to now is 383015.8 secs
total energy = -1859.84320171 Ry
Harris-Foulkes estimate = -1859.84241952 Ry
estimated scf accuracy < 0.00910582 Ry
iteration #136 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.0
total cpu time spent up to now is 385141.6 secs
total energy = -1859.84361274 Ry
Harris-Foulkes estimate = -1859.85247908 Ry
estimated scf accuracy < 0.23238771 Ry
iteration #137 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.1
total cpu time spent up to now is 387313.2 secs
total energy = -1859.84455141 Ry
Harris-Foulkes estimate = -1859.84419747 Ry
estimated scf accuracy < 0.17758557 Ry
iteration #138 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.4
total cpu time spent up to now is 389010.0 secs
total energy = -1859.84012882 Ry
Harris-Foulkes estimate = -1859.84469709 Ry
estimated scf accuracy < 0.17263777 Ry
iteration #139 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.4
total cpu time spent up to now is 391384.6 secs
total energy = -1859.84136111 Ry
Harris-Foulkes estimate = -1859.84281626 Ry
estimated scf accuracy < 0.02508626 Ry
iteration #140 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.1
total cpu time spent up to now is 393616.8 secs
total energy = -1859.84256641 Ry
Harris-Foulkes estimate = -1859.84284155 Ry
estimated scf accuracy < 0.01141544 Ry
iteration #141 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 395176.3 secs
total energy = -1859.84321065 Ry
Harris-Foulkes estimate = -1859.84299856 Ry
estimated scf accuracy < 0.01723273 Ry
iteration #142 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 396750.7 secs
total energy = -1859.84329617 Ry
Harris-Foulkes estimate = -1859.84368313 Ry
estimated scf accuracy < 0.03326799 Ry
iteration #143 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 398286.8 secs
total energy = -1859.84236947 Ry
Harris-Foulkes estimate = -1859.84531856 Ry
estimated scf accuracy < 0.18855819 Ry
iteration #144 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.2
total cpu time spent up to now is 400560.0 secs
total energy = -1859.84295245 Ry
Harris-Foulkes estimate = -1859.84382904 Ry
estimated scf accuracy < 0.17847318 Ry
iteration #145 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.5
total cpu time spent up to now is 403031.2 secs
total energy = -1859.84365379 Ry
Harris-Foulkes estimate = -1859.84602240 Ry
estimated scf accuracy < 0.20343566 Ry
iteration #146 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.9
total cpu time spent up to now is 405072.7 secs
total energy = -1859.84426171 Ry
Harris-Foulkes estimate = -1859.84457609 Ry
estimated scf accuracy < 0.21863202 Ry
iteration #147 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.4
total cpu time spent up to now is 406797.0 secs
total energy = -1859.84424886 Ry
Harris-Foulkes estimate = -1859.84480236 Ry
estimated scf accuracy < 0.27511749 Ry
iteration #148 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.3
total cpu time spent up to now is 408499.0 secs
total energy = -1859.84433434 Ry
Harris-Foulkes estimate = -1859.84452752 Ry
estimated scf accuracy < 0.27212461 Ry
iteration #149 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 410115.4 secs
total energy = -1859.84444904 Ry
Harris-Foulkes estimate = -1859.84451211 Ry
estimated scf accuracy < 0.26693233 Ry
iteration #150 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.4
total cpu time spent up to now is 411846.1 secs
total energy = -1859.84250011 Ry
Harris-Foulkes estimate = -1859.84469122 Ry
estimated scf accuracy < 0.26370516 Ry
iteration #151 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 5.0
total cpu time spent up to now is 414628.4 secs
total energy = -1859.81127568 Ry
Harris-Foulkes estimate = -1859.84468773 Ry
estimated scf accuracy < 0.24611280 Ry
iteration #152 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 8.6
total cpu time spent up to now is 419772.4 secs
total energy = -1859.81317281 Ry
Harris-Foulkes estimate = -1859.86791170 Ry
estimated scf accuracy < 0.38352840 Ry
iteration #153 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 8.2
total cpu time spent up to now is 424705.6 secs
total energy = -1859.83222716 Ry
Harris-Foulkes estimate = -1859.85743431 Ry
estimated scf accuracy < 0.25166888 Ry
iteration #154 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 7.6
total cpu time spent up to now is 429239.0 secs
total energy = -1859.83492206 Ry
Harris-Foulkes estimate = -1859.85994076 Ry
estimated scf accuracy < 0.16741669 Ry
iteration #155 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 7.0
total cpu time spent up to now is 433368.0 secs
total energy = -1859.84014466 Ry
Harris-Foulkes estimate = -1859.85242845 Ry
estimated scf accuracy < 0.06818114 Ry
iteration #156 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 6.2
total cpu time spent up to now is 436979.2 secs
total energy = -1859.84098221 Ry
Harris-Foulkes estimate = -1859.84689627 Ry
estimated scf accuracy < 0.08684952 Ry
iteration #157 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 5.3
total cpu time spent up to now is 439984.9 secs
total energy = -1859.84176006 Ry
Harris-Foulkes estimate = -1859.84272354 Ry
estimated scf accuracy < 0.05455366 Ry
iteration #158 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.1
total cpu time spent up to now is 442126.6 secs
total energy = -1859.84186468 Ry
Harris-Foulkes estimate = -1859.84232273 Ry
estimated scf accuracy < 0.03514213 Ry
iteration #159 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 443668.9 secs
total energy = -1859.84165177 Ry
Harris-Foulkes estimate = -1859.84208263 Ry
estimated scf accuracy < 0.02524144 Ry
iteration #160 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.0
total cpu time spent up to now is 445865.9 secs
total energy = -1859.84141003 Ry
Harris-Foulkes estimate = -1859.84215583 Ry
estimated scf accuracy < 0.00653265 Ry
iteration #161 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.6
total cpu time spent up to now is 448327.3 secs
total energy = -1859.84183880 Ry
Harris-Foulkes estimate = -1859.84452057 Ry
estimated scf accuracy < 0.09032131 Ry
iteration #162 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.4
total cpu time spent up to now is 450719.2 secs
total energy = -1859.84248856 Ry
Harris-Foulkes estimate = -1859.84343220 Ry
estimated scf accuracy < 0.06851593 Ry
iteration #163 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.4
total cpu time spent up to now is 452431.0 secs
total energy = -1859.84246962 Ry
Harris-Foulkes estimate = -1859.84281871 Ry
estimated scf accuracy < 0.05630939 Ry
iteration #164 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 453986.3 secs
total energy = -1859.84246181 Ry
Harris-Foulkes estimate = -1859.84259483 Ry
estimated scf accuracy < 0.04372425 Ry
iteration #165 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.76E-07, avg # of iterations = 3.1
total cpu time spent up to now is 455457.8 secs
total energy = -1859.84278444 Ry
Harris-Foulkes estimate = -1859.84250652 Ry
estimated scf accuracy < 0.03846566 Ry
iteration #166 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.76E-07, avg # of iterations = 3.1
total cpu time spent up to now is 456960.0 secs
total energy = -1859.84322438 Ry
Harris-Foulkes estimate = -1859.84282227 Ry
estimated scf accuracy < 0.03880686 Ry
iteration #167 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.76E-07, avg # of iterations = 3.1
total cpu time spent up to now is 458453.6 secs
total energy = -1859.84335371 Ry
Harris-Foulkes estimate = -1859.84328232 Ry
estimated scf accuracy < 0.04415527 Ry
iteration #168 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 460026.8 secs
total energy = -1859.84340720 Ry
Harris-Foulkes estimate = -1859.84350065 Ry
estimated scf accuracy < 0.06767127 Ry
iteration #169 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.7
total cpu time spent up to now is 461921.2 secs
total energy = -1859.84008125 Ry
Harris-Foulkes estimate = -1859.84361645 Ry
estimated scf accuracy < 0.07693127 Ry
iteration #170 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.9
total cpu time spent up to now is 464599.7 secs
total energy = -1859.84210889 Ry
Harris-Foulkes estimate = -1859.84391692 Ry
estimated scf accuracy < 0.00925342 Ry
iteration #171 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.0
total cpu time spent up to now is 466712.1 secs
total energy = -1859.84241145 Ry
Harris-Foulkes estimate = -1859.84288449 Ry
estimated scf accuracy < 0.00649406 Ry
iteration #172 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.5
total cpu time spent up to now is 468507.8 secs
total energy = -1859.84223539 Ry
Harris-Foulkes estimate = -1859.84258968 Ry
estimated scf accuracy < 0.00371749 Ry
iteration #173 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.8
total cpu time spent up to now is 470487.8 secs
total energy = -1859.84265519 Ry
Harris-Foulkes estimate = -1859.84274350 Ry
estimated scf accuracy < 0.00579594 Ry
iteration #174 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.3
total cpu time spent up to now is 471796.3 secs
total energy = -1859.84273647 Ry
Harris-Foulkes estimate = -1859.84295435 Ry
estimated scf accuracy < 0.01516163 Ry
iteration #175 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.1
total cpu time spent up to now is 473267.9 secs
total energy = -1859.84269755 Ry
Harris-Foulkes estimate = -1859.84279924 Ry
estimated scf accuracy < 0.01752935 Ry
iteration #176 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.76E-07, avg # of iterations = 3.1
total cpu time spent up to now is 474745.1 secs
total energy = -1859.84238516 Ry
Harris-Foulkes estimate = -1859.84274052 Ry
estimated scf accuracy < 0.01669236 Ry
iteration #177 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.1
total cpu time spent up to now is 476267.4 secs
total energy = -1859.84210288 Ry
Harris-Foulkes estimate = -1859.84244601 Ry
estimated scf accuracy < 0.01142842 Ry
iteration #178 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 477853.7 secs
total energy = -1859.84278204 Ry
Harris-Foulkes estimate = -1859.84299776 Ry
estimated scf accuracy < 0.02248089 Ry
iteration #179 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 479401.3 secs
total energy = -1859.84278782 Ry
Harris-Foulkes estimate = -1859.84319637 Ry
estimated scf accuracy < 0.06114340 Ry
iteration #180 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 480939.4 secs
total energy = -1859.84277634 Ry
Harris-Foulkes estimate = -1859.84289320 Ry
estimated scf accuracy < 0.05259521 Ry
iteration #181 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.76E-07, avg # of iterations = 3.0
total cpu time spent up to now is 482382.7 secs
total energy = -1859.84214534 Ry
Harris-Foulkes estimate = -1859.84278096 Ry
estimated scf accuracy < 0.05220105 Ry
iteration #182 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.76E-07, avg # of iterations = 3.1
total cpu time spent up to now is 483907.6 secs
total energy = -1859.84212590 Ry
Harris-Foulkes estimate = -1859.84226205 Ry
estimated scf accuracy < 0.03576179 Ry
iteration #183 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.1
total cpu time spent up to now is 485442.2 secs
total energy = -1859.84230898 Ry
Harris-Foulkes estimate = -1859.84225584 Ry
estimated scf accuracy < 0.01705965 Ry
iteration #184 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.76E-07, avg # of iterations = 3.0
total cpu time spent up to now is 486897.9 secs
total energy = -1859.84239679 Ry
Harris-Foulkes estimate = -1859.84231294 Ry
estimated scf accuracy < 0.01693446 Ry
iteration #185 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.76E-07, avg # of iterations = 3.0
total cpu time spent up to now is 488326.4 secs
total energy = -1859.84234217 Ry
Harris-Foulkes estimate = -1859.84239864 Ry
estimated scf accuracy < 0.01710192 Ry
iteration #186 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.76E-07, avg # of iterations = 3.0
total cpu time spent up to now is 489778.2 secs
total energy = -1859.84174999 Ry
Harris-Foulkes estimate = -1859.84234375 Ry
estimated scf accuracy < 0.01686460 Ry
iteration #187 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.5
total cpu time spent up to now is 491558.7 secs
total energy = -1859.84210911 Ry
Harris-Foulkes estimate = -1859.84228367 Ry
estimated scf accuracy < 0.00169077 Ry
iteration #188 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.5
total cpu time spent up to now is 493334.6 secs
total energy = -1859.84299286 Ry
Harris-Foulkes estimate = -1859.84332052 Ry
estimated scf accuracy < 0.01587452 Ry
iteration #189 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 494877.7 secs
total energy = -1859.84474598 Ry
Harris-Foulkes estimate = -1859.84501740 Ry
estimated scf accuracy < 0.16498553 Ry
iteration #190 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 496452.1 secs
total energy = -1859.84466903 Ry
Harris-Foulkes estimate = -1859.84564183 Ry
estimated scf accuracy < 0.22828212 Ry
iteration #191 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 498022.7 secs
total energy = -1859.84052516 Ry
Harris-Foulkes estimate = -1859.84488586 Ry
estimated scf accuracy < 0.22739895 Ry
iteration #192 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.0
total cpu time spent up to now is 500125.5 secs
total energy = -1859.84247428 Ry
Harris-Foulkes estimate = -1859.84115226 Ry
estimated scf accuracy < 0.19056655 Ry
iteration #193 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.6
total cpu time spent up to now is 501880.4 secs
total energy = -1859.84358364 Ry
Harris-Foulkes estimate = -1859.84261409 Ry
estimated scf accuracy < 0.19316363 Ry
iteration #194 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.76E-07, avg # of iterations = 3.0
total cpu time spent up to now is 503348.8 secs
total energy = -1859.84457884 Ry
Harris-Foulkes estimate = -1859.84360522 Ry
estimated scf accuracy < 0.19591744 Ry
iteration #195 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 504906.1 secs
total energy = -1859.84847128 Ry
Harris-Foulkes estimate = -1859.84479653 Ry
estimated scf accuracy < 0.22806671 Ry
iteration #196 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.9
total cpu time spent up to now is 506996.9 secs
total energy = -1859.84994308 Ry
Harris-Foulkes estimate = -1859.84903862 Ry
estimated scf accuracy < 0.27655095 Ry
iteration #197 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.2
total cpu time spent up to now is 508581.4 secs
total energy = -1859.84152532 Ry
Harris-Foulkes estimate = -1859.85024418 Ry
estimated scf accuracy < 0.29482841 Ry
iteration #198 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 6.7
total cpu time spent up to now is 512505.1 secs
total energy = -1859.81598594 Ry
Harris-Foulkes estimate = -1859.84718041 Ry
estimated scf accuracy < 0.26222634 Ry
iteration #199 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 4 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 8.5
total cpu time spent up to now is 517579.2 secs
total energy = -1859.80968173 Ry
Harris-Foulkes estimate = -1859.89339632 Ry
estimated scf accuracy < 0.36083165 Ry
iteration #200 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 8.2
total cpu time spent up to now is 522411.5 secs
total energy = -1859.85504348 Ry
Harris-Foulkes estimate = -1859.86266434 Ry
estimated scf accuracy < 0.29078032 Ry
iteration #201 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 5.6
total cpu time spent up to now is 525576.0 secs
total energy = -1859.85391153 Ry
Harris-Foulkes estimate = -1859.85864378 Ry
estimated scf accuracy < 0.30786046 Ry
iteration #202 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.0
total cpu time spent up to now is 527697.0 secs
total energy = -1859.84793779 Ry
Harris-Foulkes estimate = -1859.85435182 Ry
estimated scf accuracy < 0.27533061 Ry
iteration #203 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.7
total cpu time spent up to now is 529702.8 secs
total energy = -1859.84577375 Ry
Harris-Foulkes estimate = -1859.84829806 Ry
estimated scf accuracy < 0.22003624 Ry
iteration #204 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.5
total cpu time spent up to now is 531638.8 secs
total energy = -1859.83867789 Ry
Harris-Foulkes estimate = -1859.84600575 Ry
estimated scf accuracy < 0.18057577 Ry
iteration #205 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.2
total cpu time spent up to now is 534012.0 secs
total energy = -1859.83893258 Ry
Harris-Foulkes estimate = -1859.84109743 Ry
estimated scf accuracy < 0.05443793 Ry
iteration #206 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.8
total cpu time spent up to now is 536848.0 secs
total energy = -1859.84114049 Ry
Harris-Foulkes estimate = -1859.84549764 Ry
estimated scf accuracy < 0.06170141 Ry
iteration #207 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.6
total cpu time spent up to now is 539481.1 secs
total energy = -1859.84015501 Ry
Harris-Foulkes estimate = -1859.84222777 Ry
estimated scf accuracy < 0.05014414 Ry
iteration #208 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 6.0
total cpu time spent up to now is 543144.7 secs
total energy = -1859.83881540 Ry
Harris-Foulkes estimate = -1859.84493388 Ry
estimated scf accuracy < 0.20061381 Ry
iteration #209 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.9
total cpu time spent up to now is 546042.4 secs
total energy = -1859.83973537 Ry
Harris-Foulkes estimate = -1859.84250916 Ry
estimated scf accuracy < 0.11599198 Ry
iteration #210 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.7
total cpu time spent up to now is 548816.7 secs
total energy = -1859.84183281 Ry
Harris-Foulkes estimate = -1859.84285708 Ry
estimated scf accuracy < 0.01732472 Ry
iteration #211 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 4.5
total cpu time spent up to now is 551471.7 secs
total energy = -1859.84215170 Ry
Harris-Foulkes estimate = -1859.84262767 Ry
estimated scf accuracy < 0.01185640 Ry
iteration #212 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.76E-07, avg # of iterations = 3.5
total cpu time spent up to now is 553405.6 secs
total energy = -1859.84254885 Ry
Harris-Foulkes estimate = -1859.84253360 Ry
estimated scf accuracy < 0.00126564 Ry
iteration #213 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.76E-07, avg # of iterations = 3.1
total cpu time spent up to now is 555043.8 secs
total energy = -1859.84260809 Ry
Harris-Foulkes estimate = -1859.84259464 Ry
estimated scf accuracy < 0.00096664 Ry
iteration #214 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.66E-07, avg # of iterations = 3.0
total cpu time spent up to now is 556611.4 secs
total energy = -1859.84260386 Ry
Harris-Foulkes estimate = -1859.84263662 Ry
estimated scf accuracy < 0.00110035 Ry
iteration #215 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 3.3
total cpu time spent up to now is 558412.0 secs
total energy = -1859.84261362 Ry
Harris-Foulkes estimate = -1859.84271066 Ry
estimated scf accuracy < 0.00367853 Ry
iteration #216 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.66E-07, avg # of iterations = 3.0
total cpu time spent up to now is 560059.3 secs
total energy = -1859.84252971 Ry
Harris-Foulkes estimate = -1859.84263169 Ry
estimated scf accuracy < 0.00346708 Ry
iteration #217 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 3.1
total cpu time spent up to now is 561743.8 secs
total energy = -1859.84257878 Ry
Harris-Foulkes estimate = -1859.84257955 Ry
estimated scf accuracy < 0.00125819 Ry
iteration #218 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.66E-07, avg # of iterations = 3.0
total cpu time spent up to now is 563395.7 secs
total energy = -1859.84259839 Ry
Harris-Foulkes estimate = -1859.84258602 Ry
estimated scf accuracy < 0.00120799 Ry
iteration #219 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.66E-07, avg # of iterations = 3.0
total cpu time spent up to now is 565059.8 secs
total energy = -1859.84256367 Ry
Harris-Foulkes estimate = -1859.84262109 Ry
estimated scf accuracy < 0.00142603 Ry
iteration #220 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.66E-07, avg # of iterations = 3.0
total cpu time spent up to now is 566651.6 secs
total energy = -1859.84254401 Ry
Harris-Foulkes estimate = -1859.84258022 Ry
estimated scf accuracy < 0.00131981 Ry
iteration #221 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.66E-07, avg # of iterations = 3.0
total cpu time spent up to now is 568147.7 secs
total energy = -1859.84248624 Ry
Harris-Foulkes estimate = -1859.84256047 Ry
estimated scf accuracy < 0.00113866 Ry
iteration #222 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 3.2
total cpu time spent up to now is 569995.2 secs
total energy = -1859.84269225 Ry
Harris-Foulkes estimate = -1859.84292993 Ry
estimated scf accuracy < 0.00837236 Ry
iteration #223 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 3.1
total cpu time spent up to now is 571714.6 secs
total energy = -1859.84293637 Ry
Harris-Foulkes estimate = -1859.84272544 Ry
estimated scf accuracy < 0.00943687 Ry
iteration #224 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 3.2
total cpu time spent up to now is 573332.1 secs
total energy = -1859.84296220 Ry
Harris-Foulkes estimate = -1859.84320109 Ry
estimated scf accuracy < 0.04068833 Ry
iteration #225 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 3.2
total cpu time spent up to now is 574922.8 secs
total energy = -1859.84265027 Ry
Harris-Foulkes estimate = -1859.84304590 Ry
estimated scf accuracy < 0.04406119 Ry
iteration #226 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 3.1
total cpu time spent up to now is 576470.7 secs
total energy = -1859.84272676 Ry
Harris-Foulkes estimate = -1859.84268235 Ry
estimated scf accuracy < 0.03976937 Ry
iteration #227 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.66E-07, avg # of iterations = 3.0
total cpu time spent up to now is 577963.4 secs
total energy = -1859.84268117 Ry
Harris-Foulkes estimate = -1859.84273252 Ry
estimated scf accuracy < 0.03973543 Ry
iteration #228 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.66E-07, avg # of iterations = 3.0
total cpu time spent up to now is 579483.1 secs
total energy = -1859.84271063 Ry
Harris-Foulkes estimate = -1859.84268665 Ry
estimated scf accuracy < 0.03955104 Ry
iteration #229 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.66E-07, avg # of iterations = 3.0
total cpu time spent up to now is 580920.3 secs
total energy = -1859.84271676 Ry
Harris-Foulkes estimate = -1859.84271320 Ry
estimated scf accuracy < 0.03966238 Ry
iteration #230 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.66E-07, avg # of iterations = 3.0
total cpu time spent up to now is 582391.5 secs
total energy = -1859.84242214 Ry
Harris-Foulkes estimate = -1859.84272458 Ry
estimated scf accuracy < 0.03968549 Ry
iteration #231 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 3.3
total cpu time spent up to now is 584097.3 secs
total energy = -1859.84265267 Ry
Harris-Foulkes estimate = -1859.84257987 Ry
estimated scf accuracy < 0.02773942 Ry
iteration #232 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.66E-07, avg # of iterations = 3.1
total cpu time spent up to now is 585629.3 secs
total energy = -1859.84386536 Ry
Harris-Foulkes estimate = -1859.84267511 Ry
estimated scf accuracy < 0.02770554 Ry
iteration #233 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 6.1
total cpu time spent up to now is 589286.2 secs
total energy = -1859.84473681 Ry
Harris-Foulkes estimate = -1859.84810873 Ry
estimated scf accuracy < 0.07120296 Ry
iteration #234 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 4.4
total cpu time spent up to now is 591714.6 secs
total energy = -1859.84343374 Ry
Harris-Foulkes estimate = -1859.84588201 Ry
estimated scf accuracy < 0.05251546 Ry
iteration #235 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 3.8
total cpu time spent up to now is 593746.7 secs
total energy = -1859.84098530 Ry
Harris-Foulkes estimate = -1859.84433251 Ry
estimated scf accuracy < 0.02006206 Ry
iteration #236 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 4.6
total cpu time spent up to now is 596326.2 secs
total energy = -1859.84260470 Ry
Harris-Foulkes estimate = -1859.84194797 Ry
estimated scf accuracy < 0.00832976 Ry
iteration #237 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 3.8
total cpu time spent up to now is 598386.2 secs
total energy = -1859.84202656 Ry
Harris-Foulkes estimate = -1859.84281739 Ry
estimated scf accuracy < 0.01032574 Ry
iteration #238 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 3.4
total cpu time spent up to now is 599957.9 secs
total energy = -1859.84112172 Ry
Harris-Foulkes estimate = -1859.84220940 Ry
estimated scf accuracy < 0.00613923 Ry
iteration #239 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 4.4
total cpu time spent up to now is 601846.6 secs
total energy = -1859.84283505 Ry
Harris-Foulkes estimate = -1859.84446702 Ry
estimated scf accuracy < 0.08109571 Ry
iteration #240 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 3.9
total cpu time spent up to now is 603501.6 secs
total energy = -1859.84286961 Ry
Harris-Foulkes estimate = -1859.84335473 Ry
estimated scf accuracy < 0.07972434 Ry
iteration #241 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 3.2
total cpu time spent up to now is 604791.2 secs
total energy = -1859.84480458 Ry
Harris-Foulkes estimate = -1859.84311801 Ry
estimated scf accuracy < 0.09292879 Ry
iteration #242 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 4.1
total cpu time spent up to now is 606558.0 secs
total energy = -1859.84679017 Ry
Harris-Foulkes estimate = -1859.84599905 Ry
estimated scf accuracy < 0.13158051 Ry
iteration #243 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 3.4
total cpu time spent up to now is 607962.9 secs
total energy = -1859.84634773 Ry
Harris-Foulkes estimate = -1859.84961497 Ry
estimated scf accuracy < 0.30366529 Ry
iteration #244 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 3.2
total cpu time spent up to now is 609247.3 secs
total energy = -1859.84398826 Ry
Harris-Foulkes estimate = -1859.84710763 Ry
estimated scf accuracy < 0.27971831 Ry
iteration #245 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 4.0
total cpu time spent up to now is 610985.6 secs
total energy = -1859.84309348 Ry
Harris-Foulkes estimate = -1859.84474286 Ry
estimated scf accuracy < 0.25019326 Ry
iteration #246 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 3.6
total cpu time spent up to now is 612498.2 secs
total energy = -1859.84366999 Ry
Harris-Foulkes estimate = -1859.84360626 Ry
estimated scf accuracy < 0.21003263 Ry
iteration #247 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 3.2
total cpu time spent up to now is 613806.4 secs
total energy = -1859.84637684 Ry
Harris-Foulkes estimate = -1859.84381185 Ry
estimated scf accuracy < 0.19465046 Ry
iteration #248 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 5.3
total cpu time spent up to now is 616191.4 secs
total energy = -1859.84881630 Ry
Harris-Foulkes estimate = -1859.84846041 Ry
estimated scf accuracy < 0.22656159 Ry
iteration #249 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 5.4
total cpu time spent up to now is 618639.0 secs
total energy = -1859.85975510 Ry
Harris-Foulkes estimate = -1859.85081914 Ry
estimated scf accuracy < 0.23154594 Ry
iteration #250 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 6.2
total cpu time spent up to now is 621517.7 secs
total energy = -1859.86280187 Ry
Harris-Foulkes estimate = -1859.86457044 Ry
estimated scf accuracy < 0.32733763 Ry
iteration #251 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 3.66E-07, avg # of iterations = 5.4
total cpu time spent up to now is 623965.4 secs
total energy = -1859.80033628 Ry
Harris-Foulkes estimate = -1859.86535089 Ry
estimated scf accuracy < 0.42134786 Ry
iteration #252 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
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