[QE-users] [SUSPECT ATTACHMENT REMOVED] calculation='relax'
alberto santonocito
albesantonocito at gmail.com
Fri Apr 9 16:14:46 CEST 2021
Dear qe's users,
Sorry I read that my old message had too large body so I reduced the size
of the attachments.
I hope this time not to exceed the limit of 200 KB.
For clarity, I report all the message:
"I'm having convergence issues in a relax calculation of a unit cell
containing 4 iron pentacarbonyl molecules (C2/c, Z=4).
I set electron_maxstep = 1000 and I believe that if the system is not
pathological it should converge after no more than 100 iterations.
During the first step, the coordinates of the first optimized geometry and
its energy are calculated in less than 100 iterations.
However in the next step the system did not converge after more than 100
scf iterations.
I believe there are problems with my input.
Could someone give me some suggestions?"
Moreover in the first step scf converges but with large forces and the
symmetry found is C_i instead of C_2h ( the cell from which I start is C2 /
c with Z = 4).
Thanks
Alberto
Il giorno mer 7 apr 2021 alle ore 23:05 alberto santonocito <
albesantonocito at gmail.com> ha scritto:
>
>
> 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
...
many other steps
...
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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