[Pw_forum] BFGS relaxation ignoring forc_conv_thr
Leonid Kahle
leonid.kahle at epfl.ch
Wed Sep 20 09:56:48 CEST 2017
Dear all,
A relaxation of a rather large system (Li21 Si3 P3 S24) is shown as
converged even though the force convergence threshold is not reached. I
will paste the final output below, and the full input and output are
attached. I put a very low threshold 1D-15 to prove my point here, but
also more sensible thresholds are ignored.
As explained in the documentation, but also in this forum (
http://qe-forge.org/pipermail/pw_forum/2004-November/076156.html )
convergence of the relaxation is achieved when all the components of the
force vector are smaller than forc_conv_thr (and energy criterion is met
as well). In the example below this is obviously not the case, but bfgs
is shown as converged without any warning.
Can anyone help me find an explanation for this? I am using the parallel
version of QE 6.1 compiled with intel compilers on an x86_64 architecture.
Many thanks in advance,
Leonid Kahle
--
Doctoral Assistant
EPFL STI IMX THEOS
ME-D2 1019 (Bâtiment ME)
Station 9
CH-1015 Lausanne (Switzerland)
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000940 0.00000005 0.00000759
atom 2 type 1 force = 0.00003922 -0.00005066 -0.00003891
atom 3 type 1 force = -0.00000527 -0.00001786 -0.00000047
atom 4 type 1 force = 0.00000695 -0.00000525 -0.00000490
atom 5 type 1 force = 0.00000837 0.00000136 0.00000695
atom 6 type 1 force = -0.00000139 0.00000800 -0.00000768
atom 7 type 1 force = -0.00000042 -0.00000074 -0.00000888
atom 8 type 1 force = -0.00002354 -0.00001155 -0.00003861
atom 9 type 1 force = 0.00001305 -0.00001546 0.00000555
atom 10 type 1 force = -0.00001756 0.00002269 -0.00001184
atom 11 type 1 force = -0.00000255 -0.00001734 0.00001741
atom 12 type 1 force = 0.00001174 0.00001759 -0.00001735
atom 13 type 1 force = -0.00000633 -0.00000979 0.00000484
atom 14 type 1 force = -0.00001325 0.00001294 -0.00000493
atom 15 type 1 force = 0.00000782 -0.00002956 -0.00000586
atom 16 type 1 force = -0.00000317 0.00001363 0.00000878
atom 17 type 1 force = -0.00002203 0.00000270 -0.00000480
atom 18 type 1 force = -0.00000998 0.00000531 0.00001788
atom 19 type 1 force = 0.00000060 -0.00000321 -0.00001756
atom 20 type 1 force = -0.00000688 0.00002017 0.00000404
atom 21 type 1 force = -0.00000129 -0.00000416 -0.00001532
atom 22 type 2 force = -0.00000319 -0.00000167 0.00000395
atom 23 type 2 force = 0.00001103 0.00001040 0.00000626
atom 24 type 2 force = 0.00000396 -0.00000186 0.00000201
atom 25 type 3 force = -0.00001044 0.00000478 -0.00000086
atom 26 type 3 force = -0.00001291 0.00000415 -0.00000411
atom 27 type 3 force = 0.00001756 -0.00000296 0.00000913
atom 28 type 4 force = -0.00001578 0.00000879 0.00000423
atom 29 type 4 force = -0.00001227 0.00000946 -0.00000839
atom 30 type 4 force = 0.00001416 0.00001301 0.00001436
atom 31 type 4 force = 0.00001660 -0.00000202 0.00000659
atom 32 type 4 force = 0.00003452 -0.00001067 0.00001793
atom 33 type 4 force = 0.00000938 -0.00001056 0.00000237
atom 34 type 4 force = -0.00001496 -0.00000472 0.00000305
atom 35 type 4 force = -0.00001625 -0.00000739 -0.00000918
atom 36 type 4 force = 0.00001063 0.00001606 -0.00000310
atom 37 type 4 force = -0.00000110 0.00000394 -0.00000268
atom 38 type 4 force = -0.00000163 0.00000039 0.00000700
atom 39 type 4 force = -0.00000066 -0.00000016 0.00000132
atom 40 type 4 force = -0.00000813 0.00000603 0.00000016
atom 41 type 4 force = -0.00001613 0.00000196 0.00000515
atom 42 type 4 force = -0.00000014 0.00000820 -0.00000460
atom 43 type 4 force = 0.00000091 0.00000952 0.00001063
atom 44 type 4 force = 0.00000012 -0.00000246 0.00000554
atom 45 type 4 force = 0.00000154 0.00000256 0.00001045
atom 46 type 4 force = 0.00000846 0.00000608 -0.00000078
atom 47 type 4 force = 0.00000508 -0.00000261 0.00001345
atom 48 type 4 force = 0.00000340 0.00000050 0.00000619
atom 49 type 4 force = 0.00000354 -0.00000332 0.00000588
atom 50 type 4 force = -0.00000428 0.00000637 0.00000854
atom 51 type 4 force = -0.00000650 -0.00000066 -0.00000641
Total force = 0.000149 Total SCF correction = 0.000000
bfgs converged in 4 scf cycles and 3 bfgs steps
(criteria: energy < 1.0E-06 Ry, force < 1.0E-15 Ry/Bohr)
End of BFGS Geometry Optimization
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&control
calculation = 'relax',
restart_mode = 'restart',
prefix = 'lsps-gamma-60'
nstep = 12500,
outdir = '../out'
pseudo_dir = '/scratch/kahle/pseudopotentials/pz.0.3.1/PSEUDOPOTENTIALS_NC'
forc_conv_thr = 1.0d-15
etot_conv_thr = 1.0d-6
/
&SYSTEM
ibrav=6,
celldm(1)=16.4226
celldm(3)=1.44644
nat=51,
ntyp=4,
ecutwfc=60.0,
/
&ELECTRONS
conv_thr = 1.0000000000d-12
diagonalization = 'cg'
electron_maxstep = 100
mixing_beta = 0.7
/
&IONS
/
ATOMIC_SPECIES
Li 6.941 Li.pz-n-nc.UPF
Si 28.08 Si.pz-n-nc.UPF
P 30.974 P.pz-n-nc.UPF
S 32.066 S.pz-n-nc.UPF
ATOMIC_POSITIONS (bohr)
Li 4.20913 4.46368 4.35181
Li 12.21354 11.95899 4.35181
Li 3.74765 12.42047 16.22903
Li 12.67502 4.00221 16.22903
Li 4.46368 4.20913 19.40262
Li 11.95899 12.21354 19.40262
Li 4.00221 3.74765 7.52540
Li 12.42047 12.67502 7.52540
Li 4.20913 11.95899 4.35181
Li 12.21354 4.46368 4.35181
Li 3.74765 4.00221 16.22903
Li 12.67502 12.42047 16.22903
Li 0.00000 8.21134 10.56122
Li 8.21134 0.00000 13.19321
Li 8.21134 0.00000 1.31600
Li 4.04490 4.04490 0.00000
Li 12.25624 4.16643 11.87722
Li 4.16643 4.16643 11.87722
Li 12.25624 12.25624 11.87722
Li 4.04490 12.37777 0.00000
Li 12.37777 4.04490 0.00000
Si 0.00000 8.21134 16.36728
Si 0.00000 8.21134 4.49006
Si 8.21134 0.00000 19.26437
P 8.21134 0.00000 7.38715
P 0.00000 0.00000 11.87722
P 8.21134 8.21134 0.00000
S 0.00000 3.08615 9.63931
S 0.00000 13.33652 9.63931
S 5.12519 8.21134 21.51653
S 11.29748 8.21134 21.51653
S 8.21134 11.29748 2.23791
S 8.21134 5.12519 2.23791
S 3.08615 0.00000 14.11512
S 13.33652 0.00000 14.11512
S 0.00000 4.86144 2.33078
S 0.00000 11.56123 2.33078
S 3.34990 8.21134 14.20800
S 13.07278 8.21134 14.20800
S 8.21134 13.07278 9.54643
S 8.21134 3.34990 9.54643
S 4.86144 0.00000 21.42365
S 11.56123 0.00000 21.42365
S 0.00000 11.46730 18.80828
S 0.00000 4.95538 18.80828
S 13.16671 8.21134 6.93107
S 3.25596 8.21134 6.93107
S 8.21134 3.25596 16.82336
S 8.21134 13.16671 16.82336
S 11.46730 0.00000 4.94615
S 4.95538 0.00000 4.94615
K_POINTS gamma
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Program PWSCF v.6.1 (svn rev. 13369) starts on 20Sep2017 at 8:51:27
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 12 processors
R & G space division: proc/nbgrp/npool/nimage = 12
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
Atomic positions and unit cell read from directory:
../out/lsps-gamma-60.save/
gamma-point specific algorithms are used
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 428 428 106 33512 33512 4182
Max 430 430 108 33526 33526 4196
Sum 5153 5153 1289 402229 402229 50267
bravais-lattice index = 6
lattice parameter (alat) = 16.4226 a.u.
unit-cell volume = 6406.5787 (a.u.)^3
number of atoms/cell = 51
number of atomic types = 4
number of electrons = 192.00
number of Kohn-Sham states= 96
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
convergence threshold = 1.0E-12
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = LDA ( 1 1 0 0 0 0)
nstep = 12500
celldm(1)= 16.422600 celldm(2)= 0.000000 celldm(3)= 1.446440
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.446440 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 0.691353 )
PseudoPot. # 1 for Li read from file:
/scratch/kahle/pseudopotentials/pz.0.3.1/PSEUDOPOTENTIALS_NC/Li.pz-n-nc.UPF
MD5 check sum: 76203b812b0f74539eb9c178921330f3
Pseudo is Norm-conserving + core correction, Zval = 1.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Using radial grid of 1017 points, 1 beta functions with:
l(1) = 1
PseudoPot. # 2 for Si read from file:
/scratch/kahle/pseudopotentials/pz.0.3.1/PSEUDOPOTENTIALS_NC/Si.pz-n-nc.UPF
MD5 check sum: b90595430ed9e2bb1c723a4557efae7e
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Using radial grid of 1141 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 3 for P read from file:
/scratch/kahle/pseudopotentials/pz.0.3.1/PSEUDOPOTENTIALS_NC/P.pz-n-nc.UPF
MD5 check sum: 2884aad883fcceae85324c9a96c5640a
Pseudo is Norm-conserving + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Using radial grid of 1147 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 4 for S read from file:
/scratch/kahle/pseudopotentials/pz.0.3.1/PSEUDOPOTENTIALS_NC/S.pz-n-nc.UPF
MD5 check sum: 0870202bc71b3cad4c59f059b5cc2130
Pseudo is Norm-conserving + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Using radial grid of 1151 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Li 1.00 6.94100 Li( 1.00)
Si 4.00 28.08000 Si( 1.00)
P 5.00 30.97400 P( 1.00)
S 6.00 32.06600 S( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Li tau( 1) = ( 0.2923649 0.2912353 0.2484255 )
2 Li tau( 2) = ( 0.7531996 0.5238410 0.1570826 )
3 Li tau( 3) = ( 0.2128389 0.7617273 0.9436667 )
4 Li tau( 4) = ( 0.7835539 0.1321204 1.0820295 )
5 Li tau( 5) = ( 0.4649055 0.4989718 1.0816180 )
6 Li tau( 6) = ( 0.8324975 0.7436078 1.3654382 )
7 Li tau( 7) = ( 0.0155775 0.0646344 0.3666685 )
8 Li tau( 8) = ( 0.8091571 0.7787845 0.3449458 )
9 Li tau( 9) = ( 0.3110892 0.7295009 0.3404930 )
10 Li tau( 10) = ( 0.7206798 0.2698193 0.4092910 )
11 Li tau( 11) = ( 0.2213254 0.2253885 1.0384697 )
12 Li tau( 12) = ( 0.7506157 0.7507495 1.0439240 )
13 Li tau( 13) = ( 0.0183796 0.5297955 0.6587638 )
14 Li tau( 14) = ( 0.4819841 -0.0091220 0.8060621 )
15 Li tau( 15) = ( 0.4970399 0.0047146 0.0712318 )
16 Li tau( 16) = ( 0.1569590 0.2661162 -0.0733415 )
17 Li tau( 17) = ( 0.7231981 0.2528836 0.7856592 )
18 Li tau( 18) = ( 0.2322723 0.2733361 0.6579826 )
19 Li tau( 19) = ( 0.7531080 0.7377073 0.6853317 )
20 Li tau( 20) = ( 0.2025045 0.7543394 -0.0932674 )
21 Li tau( 21) = ( 0.7731283 0.2604736 -0.0620671 )
22 Si tau( 22) = ( -0.0041911 0.5000983 1.0191483 )
23 Si tau( 23) = ( 0.0225984 0.4946358 0.2968985 )
24 Si tau( 24) = ( 0.4875598 0.0013301 1.1724968 )
25 P tau( 25) = ( 0.5012410 0.0095396 0.4520965 )
26 P tau( 26) = ( -0.0141398 0.0093752 0.7188109 )
27 P tau( 27) = ( 0.5009190 0.5120121 -0.0026002 )
28 S tau( 28) = ( -0.0462997 0.2129374 0.6041219 )
29 S tau( 29) = ( 0.0004997 0.8305634 0.5687869 )
30 S tau( 30) = ( 0.3006471 0.4970915 1.3270876 )
31 S tau( 31) = ( 0.6844766 0.5175078 1.2955873 )
32 S tau( 32) = ( 0.5188017 0.7006318 0.1351138 )
33 S tau( 33) = ( 0.5461111 0.3184981 0.1274614 )
34 S tau( 34) = ( 0.1834694 0.0253330 0.8415588 )
35 S tau( 35) = ( 0.7932747 -0.0249765 0.8514634 )
36 S tau( 36) = ( 0.0005451 0.2851955 0.1687298 )
37 S tau( 37) = ( 0.0111136 0.6944912 0.1541453 )
38 S tau( 38) = ( 0.2015641 0.4787519 0.8859132 )
39 S tau( 39) = ( 0.7997386 0.5184821 0.8713696 )
40 S tau( 40) = ( 0.4945541 0.8105219 0.5703830 )
41 S tau( 41) = ( 0.5083929 0.2010739 0.5899202 )
42 S tau( 42) = ( 0.2926820 0.0224818 1.3149409 )
43 S tau( 43) = ( 0.6972498 -0.0119037 1.3015235 )
44 S tau( 44) = ( 0.0129556 0.7115343 1.1383664 )
45 S tau( 45) = ( -0.0212536 0.3012093 1.1588449 )
46 S tau( 46) = ( 0.8200901 0.5181648 0.4341783 )
47 S tau( 47) = ( 0.2203407 0.4847727 0.4340734 )
48 S tau( 48) = ( 0.5070020 0.1977730 1.0249833 )
49 S tau( 49) = ( 0.4746557 0.8026259 1.0305197 )
50 S tau( 50) = ( 0.6834118 0.0199434 0.3006770 )
51 S tau( 51) = ( 0.3083033 0.0197679 0.3169316 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 201115 G-vectors FFT dimensions: ( 81, 81, 120)
Estimated max dynamical RAM per process > 21.18MB
Estimated total allocated dynamical RAM > 254.15MB
Check: negative/imaginary core charge= -0.000050 0.000000
The initial density is read from file :
../out/lsps-gamma-60.save/charge-density.dat
Starting wfc from file
total cpu time spent up to now is 1.7 secs
per-process dynamical memory: 23.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-05, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 4.32E-18, avg # of iterations = 14.0
total cpu time spent up to now is 16.9 secs
total energy = -658.73822590 Ry
Harris-Foulkes estimate = -658.73822590 Ry
estimated scf accuracy < 3.0E-10 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.57E-13, avg # of iterations = 3.6
total cpu time spent up to now is 19.8 secs
total energy = -658.73822584 Ry
Harris-Foulkes estimate = -658.73822584 Ry
estimated scf accuracy < 3.9E-10 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.57E-13, avg # of iterations = 3.2
total cpu time spent up to now is 22.3 secs
total energy = -658.73822584 Ry
Harris-Foulkes estimate = -658.73822584 Ry
estimated scf accuracy < 8.3E-11 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 24.6 secs
total energy = -658.73822584 Ry
Harris-Foulkes estimate = -658.73822584 Ry
estimated scf accuracy < 4.6E-11 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 26.9 secs
total energy = -658.73822584 Ry
Harris-Foulkes estimate = -658.73822584 Ry
estimated scf accuracy < 2.0E-11 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 29.2 secs
total energy = -658.73822584 Ry
Harris-Foulkes estimate = -658.73822584 Ry
estimated scf accuracy < 1.3E-11 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 31.5 secs
total energy = -658.73822584 Ry
Harris-Foulkes estimate = -658.73822584 Ry
estimated scf accuracy < 8.4E-12 Ry
iteration # 8 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 33.8 secs
total energy = -658.73822584 Ry
Harris-Foulkes estimate = -658.73822584 Ry
estimated scf accuracy < 6.8E-12 Ry
iteration # 9 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 36.2 secs
total energy = -658.73822584 Ry
Harris-Foulkes estimate = -658.73822584 Ry
estimated scf accuracy < 6.0E-12 Ry
iteration # 10 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 38.5 secs
total energy = -658.73822584 Ry
Harris-Foulkes estimate = -658.73822584 Ry
estimated scf accuracy < 5.2E-12 Ry
iteration # 11 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 40.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 25134 PWs) bands (ev):
-12.5436 -12.4327 -12.2731 -10.3685 -10.1809 -10.0848 -9.5325 -9.5284
-9.5009 -9.4208 -9.3503 -9.3343 -9.3063 -9.1445 -9.0773 -8.8109
-8.6875 -8.6169 -8.5986 -8.5566 -8.5171 -8.5070 -8.4769 -8.3799
-5.2137 -5.0306 -4.7589 -3.4596 -3.2667 -3.0001 -2.4176 -2.3667
-2.3256 -2.2553 -2.1907 -2.1344 -2.0922 -1.8794 -1.7382 -1.1147
-1.0478 -1.0141 -0.7595 -0.7047 -0.6397 -0.5670 -0.5254 -0.4668
-0.3489 -0.2931 -0.0737 0.0078 0.0981 0.2869 0.3219 0.3808
0.4743 0.5011 0.6223 0.7340 0.7558 0.7786 0.9012 0.9516
0.9832 1.0220 1.0411 1.0708 1.1138 1.1631 1.2186 1.2541
1.3573 1.3665 1.4743 1.5484 1.5875 1.6538 1.7186 1.7888
1.8374 1.9054 1.9383 1.9732 2.0029 2.0411 2.1053 2.1229
2.1915 2.2593 2.3192 2.3467 2.3736 2.5004 2.5458 2.6421
highest occupied level (ev): 2.6421
! total energy = -658.73822584 Ry
Harris-Foulkes estimate = -658.73822584 Ry
estimated scf accuracy < 1.4E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = -111.52756065 Ry
hartree contribution = 132.60530755 Ry
xc contribution = -232.81711029 Ry
ewald contribution = -446.99886245 Ry
convergence has been achieved in 11 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000976 -0.00000075 0.00000777
atom 2 type 1 force = 0.00003611 -0.00005255 -0.00004210
atom 3 type 1 force = -0.00000722 -0.00002198 -0.00000033
atom 4 type 1 force = 0.00000643 -0.00000515 -0.00000463
atom 5 type 1 force = 0.00000842 0.00000155 0.00000654
atom 6 type 1 force = -0.00000097 0.00000787 -0.00000903
atom 7 type 1 force = 0.00000084 -0.00000172 -0.00001095
atom 8 type 1 force = -0.00002288 -0.00001118 -0.00003917
atom 9 type 1 force = 0.00001184 -0.00001843 0.00000587
atom 10 type 1 force = -0.00001582 0.00002574 -0.00001234
atom 11 type 1 force = -0.00000313 -0.00001791 0.00001803
atom 12 type 1 force = 0.00001189 0.00001924 -0.00001730
atom 13 type 1 force = -0.00000633 -0.00001078 0.00000497
atom 14 type 1 force = -0.00001308 0.00001483 -0.00000659
atom 15 type 1 force = 0.00000876 -0.00003071 -0.00000820
atom 16 type 1 force = -0.00000588 0.00001282 0.00000942
atom 17 type 1 force = -0.00002326 0.00000343 -0.00000567
atom 18 type 1 force = -0.00000922 0.00000631 0.00001794
atom 19 type 1 force = 0.00000134 -0.00000299 -0.00001719
atom 20 type 1 force = -0.00000783 0.00002387 0.00000415
atom 21 type 1 force = -0.00000127 -0.00000377 -0.00001574
atom 22 type 2 force = -0.00000375 -0.00000164 0.00000364
atom 23 type 2 force = 0.00001181 0.00001053 0.00000680
atom 24 type 2 force = 0.00000451 -0.00000337 0.00000224
atom 25 type 3 force = -0.00001114 0.00000585 -0.00000181
atom 26 type 3 force = -0.00001353 0.00000564 -0.00000397
atom 27 type 3 force = 0.00001915 -0.00000400 0.00000814
atom 28 type 4 force = -0.00001733 0.00001074 0.00000464
atom 29 type 4 force = -0.00001304 0.00001016 -0.00000721
atom 30 type 4 force = 0.00001562 0.00001189 0.00001458
atom 31 type 4 force = 0.00001923 -0.00000111 0.00000634
atom 32 type 4 force = 0.00003557 -0.00001220 0.00001756
atom 33 type 4 force = 0.00000931 -0.00001048 0.00000430
atom 34 type 4 force = -0.00001471 -0.00000466 0.00000239
atom 35 type 4 force = -0.00001732 -0.00001141 -0.00001041
atom 36 type 4 force = 0.00001274 0.00001792 -0.00000496
atom 37 type 4 force = -0.00000504 0.00000311 -0.00000293
atom 38 type 4 force = -0.00000163 0.00000343 0.00000697
atom 39 type 4 force = -0.00000056 -0.00000029 0.00000023
atom 40 type 4 force = -0.00000715 0.00000788 -0.00000051
atom 41 type 4 force = -0.00001652 0.00000040 0.00000802
atom 42 type 4 force = -0.00000018 0.00000838 -0.00000541
atom 43 type 4 force = 0.00000043 0.00001259 0.00001380
atom 44 type 4 force = 0.00000066 -0.00000332 0.00000646
atom 45 type 4 force = 0.00000316 0.00000423 0.00001274
atom 46 type 4 force = 0.00000989 0.00000605 -0.00000061
atom 47 type 4 force = 0.00000523 -0.00000337 0.00001573
atom 48 type 4 force = 0.00000381 -0.00000014 0.00000767
atom 49 type 4 force = 0.00000404 -0.00000531 0.00000679
atom 50 type 4 force = -0.00000364 0.00000387 0.00000962
atom 51 type 4 force = -0.00000813 0.00000089 -0.00000628
Total force = 0.000157 Total SCF correction = 0.000000
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
energy new = -658.7382258439 Ry
new trust radius = 0.0000764050 bohr
new conv_thr = 1.0E-12 Ry
ATOMIC_POSITIONS (bohr)
Li 4.801400866 4.782839868 4.079799900
Li 12.369532644 8.602778523 2.579662121
Li 3.495360317 12.509519961 15.497460869
Li 12.867998761 2.169755736 17.769732631
Li 7.634966050 8.194416587 17.762987017
Li 13.671771971 12.211981340 22.424036869
Li 0.255823126 1.061463308 6.021639752
Li 13.288440136 12.789655394 5.664867910
Li 5.108904952 11.980283661 5.591786622
Li 11.835419728 4.431160318 6.721610015
Li 3.634735866 3.701446952 17.054390164
Li 12.327073634 12.329277236 17.143928766
Li 0.301833858 8.700609572 10.818619129
Li 7.915419187 -0.149792541 13.237628799
Li 8.162696304 0.077395574 1.169803717
Li 2.577668866 4.370333479 -1.204448264
Li 11.876769874 4.153010135 12.902561503
Li 3.814505572 4.488895414 10.805803297
Li 12.367993467 12.115068479 11.254910850
Li 3.325642443 12.388237380 -1.531689764
Li 12.696775823 4.277649639 -1.019318819
Si -0.068833006 8.212911994 16.737069274
Si 0.371137108 8.123216834 4.875852774
Si 8.007004822 0.021841073 19.255447476
P 8.231668588 0.156670605 7.424598068
P -0.232225242 0.153970425 11.804739772
P 8.226411204 8.408565263 -0.042694184
S -0.760379356 3.496995671 9.921257386
S 0.008193663 13.640020046 9.340952809
S 4.937422603 8.163546808 21.794243505
S 11.240903852 8.498823107 21.276918059
S 8.520107907 11.506183701 2.218936763
S 8.968574003 5.230557012 2.093251237
S 3.013029230 0.416029535 13.820585177
S 13.027616205 -0.410191157 13.983231599
S 0.008964120 4.683669642 2.770977332
S 0.182509196 11.405353857 2.531463853
S 3.310204304 7.862354080 14.549005146
S 13.133786909 8.514824570 14.310154867
S 8.121857783 13.310884122 9.367171972
S 8.349117453 3.302156089 9.688031500
S 4.806599852 0.369217804 21.594742890
S 11.450654542 -0.195477486 21.374412991
S 0.212764859 11.685239207 18.694942656
S -0.349035873 4.946644176 19.031258634
S 13.468020882 8.509619443 7.130335344
S 3.618572073 7.961224613 7.128629258
S 8.326295044 3.247946362 16.832898573
S 7.795085478 13.181198954 16.923819721
S 11.223395217 0.327526157 4.937908464
S 5.063133135 0.324641474 5.204833996
Writing output data file lsps-gamma-60.save
NEW-OLD atomic charge density approx. for the potential
Check: negative/imaginary core charge= -0.000050 0.000000
total cpu time spent up to now is 43.8 secs
per-process dynamical memory: 42.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 1.06E-12, avg # of iterations = 6.1
total cpu time spent up to now is 52.0 secs
total energy = -658.73822587 Ry
Harris-Foulkes estimate = -658.73822587 Ry
estimated scf accuracy < 4.4E-10 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 2.29E-13, avg # of iterations = 4.4
total cpu time spent up to now is 55.8 secs
total energy = -658.73822587 Ry
Harris-Foulkes estimate = -658.73822587 Ry
estimated scf accuracy < 2.5E-10 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.32E-13, avg # of iterations = 3.8
total cpu time spent up to now is 58.9 secs
total energy = -658.73822587 Ry
Harris-Foulkes estimate = -658.73822587 Ry
estimated scf accuracy < 4.4E-11 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.1
total cpu time spent up to now is 61.3 secs
total energy = -658.73822587 Ry
Harris-Foulkes estimate = -658.73822587 Ry
estimated scf accuracy < 1.8E-12 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 63.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 25134 PWs) bands (ev):
-12.5436 -12.4326 -12.2731 -10.3685 -10.1809 -10.0848 -9.5325 -9.5284
-9.5009 -9.4208 -9.3503 -9.3343 -9.3063 -9.1445 -9.0773 -8.8109
-8.6875 -8.6169 -8.5986 -8.5566 -8.5171 -8.5070 -8.4769 -8.3799
-5.2137 -5.0306 -4.7589 -3.4596 -3.2667 -3.0001 -2.4176 -2.3667
-2.3256 -2.2553 -2.1906 -2.1344 -2.0922 -1.8794 -1.7382 -1.1147
-1.0478 -1.0141 -0.7595 -0.7047 -0.6397 -0.5670 -0.5254 -0.4668
-0.3489 -0.2931 -0.0737 0.0078 0.0982 0.2869 0.3219 0.3808
0.4743 0.5011 0.6223 0.7340 0.7558 0.7786 0.9012 0.9516
0.9832 1.0220 1.0411 1.0708 1.1138 1.1631 1.2186 1.2541
1.3573 1.3665 1.4743 1.5484 1.5875 1.6538 1.7186 1.7888
1.8374 1.9054 1.9383 1.9732 2.0029 2.0411 2.1053 2.1229
2.1915 2.2593 2.3192 2.3467 2.3736 2.5004 2.5458 2.6421
highest occupied level (ev): 2.6421
! total energy = -658.73822587 Ry
Harris-Foulkes estimate = -658.73822587 Ry
estimated scf accuracy < 2.6E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = -111.52759669 Ry
hartree contribution = 132.60533187 Ry
xc contribution = -232.81711054 Ry
ewald contribution = -446.99885051 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000962 -0.00000043 0.00000772
atom 2 type 1 force = 0.00003731 -0.00005187 -0.00004091
atom 3 type 1 force = -0.00000652 -0.00002045 -0.00000042
atom 4 type 1 force = 0.00000665 -0.00000517 -0.00000472
atom 5 type 1 force = 0.00000841 0.00000148 0.00000669
atom 6 type 1 force = -0.00000113 0.00000796 -0.00000854
atom 7 type 1 force = 0.00000038 -0.00000136 -0.00001022
atom 8 type 1 force = -0.00002311 -0.00001137 -0.00003895
atom 9 type 1 force = 0.00001229 -0.00001733 0.00000577
atom 10 type 1 force = -0.00001648 0.00002457 -0.00001219
atom 11 type 1 force = -0.00000292 -0.00001771 0.00001783
atom 12 type 1 force = 0.00001187 0.00001865 -0.00001732
atom 13 type 1 force = -0.00000634 -0.00001042 0.00000494
atom 14 type 1 force = -0.00001314 0.00001416 -0.00000599
atom 15 type 1 force = 0.00000844 -0.00003030 -0.00000733
atom 16 type 1 force = -0.00000490 0.00001313 0.00000921
atom 17 type 1 force = -0.00002284 0.00000316 -0.00000535
atom 18 type 1 force = -0.00000951 0.00000598 0.00001792
atom 19 type 1 force = 0.00000109 -0.00000306 -0.00001735
atom 20 type 1 force = -0.00000749 0.00002251 0.00000413
atom 21 type 1 force = -0.00000129 -0.00000387 -0.00001557
atom 22 type 2 force = -0.00000363 -0.00000159 0.00000375
atom 23 type 2 force = 0.00001139 0.00001053 0.00000657
atom 24 type 2 force = 0.00000439 -0.00000279 0.00000222
atom 25 type 3 force = -0.00001092 0.00000548 -0.00000145
atom 26 type 3 force = -0.00001339 0.00000503 -0.00000398
atom 27 type 3 force = 0.00001887 -0.00000369 0.00000870
atom 28 type 4 force = -0.00001671 0.00000994 0.00000460
atom 29 type 4 force = -0.00001277 0.00000983 -0.00000753
atom 30 type 4 force = 0.00001487 0.00001224 0.00001450
atom 31 type 4 force = 0.00001846 -0.00000156 0.00000667
atom 32 type 4 force = 0.00003542 -0.00001158 0.00001778
atom 33 type 4 force = 0.00000960 -0.00001051 0.00000345
atom 34 type 4 force = -0.00001499 -0.00000477 0.00000244
atom 35 type 4 force = -0.00001669 -0.00000983 -0.00001006
atom 36 type 4 force = 0.00001169 0.00001722 -0.00000437
atom 37 type 4 force = -0.00000384 0.00000328 -0.00000292
atom 38 type 4 force = -0.00000168 0.00000229 0.00000668
atom 39 type 4 force = -0.00000054 -0.00000015 0.00000052
atom 40 type 4 force = -0.00000750 0.00000715 -0.00000024
atom 41 type 4 force = -0.00001636 0.00000093 0.00000678
atom 42 type 4 force = -0.00000019 0.00000839 -0.00000500
atom 43 type 4 force = 0.00000078 0.00001149 0.00001279
atom 44 type 4 force = 0.00000019 -0.00000290 0.00000617
atom 45 type 4 force = 0.00000224 0.00000350 0.00001202
atom 46 type 4 force = 0.00000927 0.00000615 -0.00000071
atom 47 type 4 force = 0.00000501 -0.00000316 0.00001497
atom 48 type 4 force = 0.00000381 0.00000004 0.00000710
atom 49 type 4 force = 0.00000394 -0.00000445 0.00000634
atom 50 type 4 force = -0.00000387 0.00000497 0.00000906
atom 51 type 4 force = -0.00000722 0.00000027 -0.00000618
Total force = 0.000154 Total SCF correction = 0.000001
number of scf cycles = 2
number of bfgs steps = 1
energy old = -658.7382258439 Ry
energy new = -658.7382258684 Ry
CASE: energy _new < energy _old
WARNING: bfgs curvature condition failed, Theta= 0.816
small trust_radius: resetting bfgs history
new trust radius = 0.0000758672 bohr
new conv_thr = 1.0E-14 Ry
ATOMIC_POSITIONS (bohr)
Li 4.801410484 4.782839443 4.079807618
Li 12.369569952 8.602726653 2.579621213
Li 3.495353794 12.509499509 15.497460450
Li 12.868005414 2.169750569 17.769727912
Li 7.634974458 8.194418070 17.762993706
Li 13.671770842 12.211989301 22.424028334
Li 0.255823502 1.061461947 6.021629536
Li 13.288417026 12.789644022 5.664828963
Li 5.108917245 11.980266334 5.591792388
Li 11.835403249 4.431184883 6.721597822
Li 3.634732947 3.701429238 17.054407990
Li 12.327085501 12.329295887 17.143911449
Li 0.301827516 8.700599152 10.818624068
Li 7.915406043 -0.149778382 13.237622808
Li 8.162704749 0.077365269 1.169796386
Li 2.577663970 4.370346610 -1.204439053
Li 11.876747037 4.153013297 12.902556150
Li 3.814496061 4.488901393 10.805821221
Li 12.367994558 12.115065415 11.254893504
Li 3.325634956 12.388259888 -1.531685635
Li 12.696774537 4.277645773 -1.019334387
Si -0.068836634 8.212910407 16.737073020
Si 0.371148500 8.123227360 4.875859341
Si 8.007009210 0.021838286 19.255449692
P 8.231657670 0.156676084 7.424596621
P -0.232238635 0.153975453 11.804735790
P 8.226430072 8.408561572 -0.042685488
S -0.760396066 3.497005607 9.921261981
S 0.008180891 13.640029873 9.340945278
S 4.937437473 8.163559052 21.794258005
S 11.240922309 8.498821544 21.276924725
S 8.520143324 11.506172122 2.218954548
S 8.968583604 5.230546500 2.093254692
S 3.013014235 0.416024763 13.820587614
S 13.027599513 -0.410200986 13.983221535
S 0.008975812 4.683686865 2.770972963
S 0.182505358 11.405357135 2.531460931
S 3.310202620 7.862356368 14.549011830
S 13.133786364 8.514824421 14.310155391
S 8.121850279 13.310891270 9.367171737
S 8.349101096 3.302157020 9.688038276
S 4.806599659 0.369226198 21.594737890
S 11.450655318 -0.195466000 21.374425778
S 0.212765052 11.685236310 18.694948824
S -0.349033637 4.946647681 19.031270652
S 13.468030153 8.509625597 7.130334637
S 3.618577087 7.961221453 7.128644228
S 8.326298856 3.247946405 16.832905674
S 7.795089417 13.181194503 16.923826056
S 11.223391342 0.327531123 4.937917524
S 5.063125916 0.324641741 5.204827813
Writing output data file lsps-gamma-60.save
NEW-OLD atomic charge density approx. for the potential
Check: negative/imaginary core charge= -0.000050 0.000000
total cpu time spent up to now is 66.6 secs
per-process dynamical memory: 45.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 1.02E-12, avg # of iterations = 5.8
total cpu time spent up to now is 74.6 secs
total energy = -658.73822589 Ry
Harris-Foulkes estimate = -658.73822589 Ry
estimated scf accuracy < 3.9E-10 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 2.01E-13, avg # of iterations = 4.5
total cpu time spent up to now is 78.3 secs
total energy = -658.73822589 Ry
Harris-Foulkes estimate = -658.73822589 Ry
estimated scf accuracy < 2.2E-10 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.13E-13, avg # of iterations = 3.8
total cpu time spent up to now is 81.4 secs
total energy = -658.73822589 Ry
Harris-Foulkes estimate = -658.73822589 Ry
estimated scf accuracy < 4.2E-11 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 83.8 secs
total energy = -658.73822589 Ry
Harris-Foulkes estimate = -658.73822589 Ry
estimated scf accuracy < 1.7E-12 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 86.1 secs
total energy = -658.73822589 Ry
Harris-Foulkes estimate = -658.73822589 Ry
estimated scf accuracy < 2.3E-13 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 88.4 secs
total energy = -658.73822589 Ry
Harris-Foulkes estimate = -658.73822589 Ry
estimated scf accuracy < 2.4E-13 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 90.8 secs
total energy = -658.73822589 Ry
Harris-Foulkes estimate = -658.73822589 Ry
estimated scf accuracy < 4.3E-14 Ry
iteration # 8 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 93.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 25134 PWs) bands (ev):
-12.5436 -12.4326 -12.2731 -10.3685 -10.1809 -10.0848 -9.5325 -9.5284
-9.5009 -9.4208 -9.3503 -9.3343 -9.3063 -9.1445 -9.0773 -8.8109
-8.6875 -8.6169 -8.5987 -8.5566 -8.5171 -8.5070 -8.4769 -8.3799
-5.2137 -5.0306 -4.7589 -3.4596 -3.2667 -3.0001 -2.4176 -2.3667
-2.3256 -2.2553 -2.1906 -2.1344 -2.0922 -1.8794 -1.7382 -1.1147
-1.0478 -1.0141 -0.7595 -0.7047 -0.6397 -0.5670 -0.5254 -0.4668
-0.3489 -0.2931 -0.0737 0.0078 0.0982 0.2869 0.3219 0.3808
0.4743 0.5011 0.6223 0.7340 0.7559 0.7786 0.9012 0.9516
0.9832 1.0220 1.0411 1.0708 1.1138 1.1631 1.2186 1.2541
1.3573 1.3665 1.4743 1.5484 1.5875 1.6538 1.7186 1.7888
1.8374 1.9054 1.9383 1.9732 2.0029 2.0411 2.1053 2.1229
2.1915 2.2593 2.3192 2.3467 2.3736 2.5004 2.5458 2.6421
highest occupied level (ev): 2.6421
! total energy = -658.73822589 Ry
Harris-Foulkes estimate = -658.73822589 Ry
estimated scf accuracy < 2.9E-15 Ry
The total energy is the sum of the following terms:
one-electron contribution = -111.52763450 Ry
hartree contribution = 132.60535676 Ry
xc contribution = -232.81711078 Ry
ewald contribution = -446.99883738 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000950 -0.00000017 0.00000765
atom 2 type 1 force = 0.00003835 -0.00005125 -0.00003985
atom 3 type 1 force = -0.00000586 -0.00001911 -0.00000044
atom 4 type 1 force = 0.00000683 -0.00000521 -0.00000483
atom 5 type 1 force = 0.00000838 0.00000141 0.00000683
atom 6 type 1 force = -0.00000125 0.00000800 -0.00000810
atom 7 type 1 force = -0.00000003 -0.00000104 -0.00000953
atom 8 type 1 force = -0.00002332 -0.00001150 -0.00003877
atom 9 type 1 force = 0.00001269 -0.00001638 0.00000566
atom 10 type 1 force = -0.00001705 0.00002355 -0.00001202
atom 11 type 1 force = -0.00000272 -0.00001753 0.00001761
atom 12 type 1 force = 0.00001182 0.00001810 -0.00001734
atom 13 type 1 force = -0.00000634 -0.00001010 0.00000488
atom 14 type 1 force = -0.00001320 0.00001353 -0.00000544
atom 15 type 1 force = 0.00000813 -0.00002994 -0.00000657
atom 16 type 1 force = -0.00000398 0.00001339 0.00000899
atom 17 type 1 force = -0.00002243 0.00000291 -0.00000507
atom 18 type 1 force = -0.00000975 0.00000563 0.00001790
atom 19 type 1 force = 0.00000083 -0.00000315 -0.00001747
atom 20 type 1 force = -0.00000716 0.00002128 0.00000408
atom 21 type 1 force = -0.00000128 -0.00000402 -0.00001545
atom 22 type 2 force = -0.00000332 -0.00000167 0.00000388
atom 23 type 2 force = 0.00001125 0.00001044 0.00000641
atom 24 type 2 force = 0.00000413 -0.00000231 0.00000211
atom 25 type 3 force = -0.00001057 0.00000504 -0.00000109
atom 26 type 3 force = -0.00001309 0.00000457 -0.00000412
atom 27 type 3 force = 0.00001787 -0.00000325 0.00000876
atom 28 type 4 force = -0.00001627 0.00000936 0.00000440
atom 29 type 4 force = -0.00001249 0.00000970 -0.00000808
atom 30 type 4 force = 0.00001471 0.00001270 0.00001446
atom 31 type 4 force = 0.00001739 -0.00000180 0.00000652
atom 32 type 4 force = 0.00003483 -0.00001112 0.00001783
atom 33 type 4 force = 0.00000941 -0.00001059 0.00000293
atom 34 type 4 force = -0.00001490 -0.00000468 0.00000289
atom 35 type 4 force = -0.00001662 -0.00000853 -0.00000947
atom 36 type 4 force = 0.00001129 0.00001661 -0.00000365
atom 37 type 4 force = -0.00000228 0.00000372 -0.00000279
atom 38 type 4 force = -0.00000165 0.00000127 0.00000700
atom 39 type 4 force = -0.00000062 -0.00000022 0.00000102
atom 40 type 4 force = -0.00000787 0.00000656 -0.00000005
atom 41 type 4 force = -0.00001625 0.00000155 0.00000601
atom 42 type 4 force = -0.00000015 0.00000825 -0.00000488
atom 43 type 4 force = 0.00000076 0.00001044 0.00001160
atom 44 type 4 force = 0.00000025 -0.00000271 0.00000582
atom 45 type 4 force = 0.00000199 0.00000308 0.00001107
atom 46 type 4 force = 0.00000889 0.00000611 -0.00000070
atom 47 type 4 force = 0.00000510 -0.00000287 0.00001411
atom 48 type 4 force = 0.00000352 0.00000029 0.00000663
atom 49 type 4 force = 0.00000370 -0.00000391 0.00000618
atom 50 type 4 force = -0.00000417 0.00000575 0.00000889
atom 51 type 4 force = -0.00000702 -0.00000019 -0.00000641
Total force = 0.000152 Total SCF correction = 0.000000
number of scf cycles = 3
number of bfgs steps = 2
energy old = -658.7382258684 Ry
energy new = -658.7382258920 Ry
CASE: energy _new < energy _old
WARNING: bfgs curvature condition failed, Theta= 0.815
Message from routine bfgs:
history already reset at previous step: stopping
small trust_radius: resetting bfgs history
new trust radius = 0.0000753990 bohr
new conv_thr = 1.0E-14 Ry
ATOMIC_POSITIONS (bohr)
Li 4.801419988 4.782839277 4.079815265
Li 12.369608305 8.602675405 2.579581368
Li 3.495347930 12.509480395 15.497460010
Li 12.868012240 2.169745354 17.769723080
Li 7.634982841 8.194419481 17.763000536
Li 13.671769587 12.211997300 22.424020229
Li 0.255823473 1.061460903 6.021620009
Li 13.288393707 12.789632521 5.664790196
Li 5.108929938 11.980249957 5.591798045
Li 11.835386198 4.431208434 6.721585803
Li 3.634730224 3.701411712 17.054425599
Li 12.327097322 12.329313991 17.143894108
Li 0.301821178 8.700589050 10.818628952
Li 7.915392843 -0.149764856 13.237617364
Li 8.162712876 0.077335333 1.169789815
Li 2.577659990 4.370360003 -1.204430064
Li 11.876724610 4.153016204 12.902551082
Li 3.814486315 4.488907026 10.805839124
Li 12.367995393 12.115062268 11.254876036
Li 3.325627800 12.388281166 -1.531681553
Li 12.696773259 4.277641752 -1.019349833
Si -0.068839959 8.212908735 16.737076904
Si 0.371159755 8.123237802 4.875865748
Si 8.007013344 0.021835973 19.255451803
P 8.231647097 0.156681126 7.424595533
P -0.232251721 0.153980022 11.804731667
P 8.226447945 8.408558319 -0.042676733
S -0.760412333 3.497014966 9.921266378
S 0.008168400 13.640039570 9.340937194
S 4.937452179 8.163571748 21.794272470
S 11.240939699 8.498819739 21.276931250
S 8.520178159 11.506161007 2.218972373
S 8.968593013 5.230535915 2.093257621
S 3.012999333 0.416020079 13.820590500
S 13.027582890 -0.410209521 13.983212067
S 0.008987106 4.683703470 2.770969315
S 0.182503075 11.405360857 2.531458138
S 3.310200969 7.862357641 14.549018826
S 13.133785745 8.514824204 14.310156410
S 8.121842406 13.310897834 9.367171686
S 8.349084850 3.302158574 9.688044288
S 4.806599512 0.369234452 21.594733011
S 11.450656076 -0.195455563 21.374437379
S 0.212765303 11.685233601 18.694954647
S -0.349031649 4.946650763 19.031281722
S 13.468039042 8.509631710 7.130333937
S 3.618582185 7.961218585 7.128658339
S 8.326302377 3.247946700 16.832912303
S 7.795093113 13.181190597 16.923832232
S 11.223387171 0.327536875 4.937926417
S 5.063118898 0.324641546 5.204821401
Writing output data file lsps-gamma-60.save
NEW-OLD atomic charge density approx. for the potential
Check: negative/imaginary core charge= -0.000050 0.000000
total cpu time spent up to now is 96.1 secs
per-process dynamical memory: 47.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.63E-13, avg # of iterations = 5.8
total cpu time spent up to now is 104.0 secs
total energy = -658.73822591 Ry
Harris-Foulkes estimate = -658.73822591 Ry
estimated scf accuracy < 3.8E-10 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.95E-13, avg # of iterations = 4.4
total cpu time spent up to now is 107.8 secs
total energy = -658.73822591 Ry
Harris-Foulkes estimate = -658.73822591 Ry
estimated scf accuracy < 2.2E-10 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.16E-13, avg # of iterations = 3.8
total cpu time spent up to now is 110.9 secs
total energy = -658.73822591 Ry
Harris-Foulkes estimate = -658.73822591 Ry
estimated scf accuracy < 3.9E-11 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 113.2 secs
total energy = -658.73822591 Ry
Harris-Foulkes estimate = -658.73822591 Ry
estimated scf accuracy < 1.7E-12 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 115.5 secs
total energy = -658.73822591 Ry
Harris-Foulkes estimate = -658.73822591 Ry
estimated scf accuracy < 2.3E-13 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 117.8 secs
total energy = -658.73822591 Ry
Harris-Foulkes estimate = -658.73822591 Ry
estimated scf accuracy < 2.2E-13 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 120.2 secs
total energy = -658.73822591 Ry
Harris-Foulkes estimate = -658.73822591 Ry
estimated scf accuracy < 3.9E-14 Ry
iteration # 8 ecut= 60.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 122.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 25134 PWs) bands (ev):
-12.5436 -12.4326 -12.2731 -10.3685 -10.1809 -10.0848 -9.5325 -9.5284
-9.5009 -9.4208 -9.3503 -9.3343 -9.3062 -9.1445 -9.0773 -8.8109
-8.6875 -8.6169 -8.5987 -8.5566 -8.5171 -8.5070 -8.4769 -8.3799
-5.2137 -5.0306 -4.7589 -3.4596 -3.2667 -3.0001 -2.4176 -2.3667
-2.3256 -2.2553 -2.1906 -2.1344 -2.0922 -1.8794 -1.7382 -1.1147
-1.0478 -1.0141 -0.7595 -0.7047 -0.6397 -0.5670 -0.5254 -0.4668
-0.3489 -0.2931 -0.0737 0.0078 0.0982 0.2869 0.3219 0.3808
0.4743 0.5011 0.6223 0.7340 0.7559 0.7786 0.9012 0.9516
0.9832 1.0220 1.0411 1.0708 1.1138 1.1631 1.2186 1.2541
1.3573 1.3665 1.4743 1.5484 1.5875 1.6538 1.7186 1.7888
1.8374 1.9054 1.9383 1.9732 2.0029 2.0411 2.1053 2.1229
2.1915 2.2593 2.3192 2.3467 2.3736 2.5004 2.5458 2.6421
highest occupied level (ev): 2.6421
! total energy = -658.73822591 Ry
Harris-Foulkes estimate = -658.73822591 Ry
estimated scf accuracy < 2.8E-15 Ry
The total energy is the sum of the following terms:
one-electron contribution = -111.52766892 Ry
hartree contribution = 132.60537995 Ry
xc contribution = -232.81711089 Ry
ewald contribution = -446.99882606 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000940 0.00000005 0.00000759
atom 2 type 1 force = 0.00003922 -0.00005066 -0.00003891
atom 3 type 1 force = -0.00000527 -0.00001786 -0.00000047
atom 4 type 1 force = 0.00000695 -0.00000525 -0.00000490
atom 5 type 1 force = 0.00000837 0.00000136 0.00000695
atom 6 type 1 force = -0.00000139 0.00000800 -0.00000768
atom 7 type 1 force = -0.00000042 -0.00000074 -0.00000888
atom 8 type 1 force = -0.00002354 -0.00001155 -0.00003861
atom 9 type 1 force = 0.00001305 -0.00001546 0.00000555
atom 10 type 1 force = -0.00001756 0.00002269 -0.00001184
atom 11 type 1 force = -0.00000255 -0.00001734 0.00001741
atom 12 type 1 force = 0.00001174 0.00001759 -0.00001735
atom 13 type 1 force = -0.00000633 -0.00000979 0.00000484
atom 14 type 1 force = -0.00001325 0.00001294 -0.00000493
atom 15 type 1 force = 0.00000782 -0.00002956 -0.00000586
atom 16 type 1 force = -0.00000317 0.00001363 0.00000878
atom 17 type 1 force = -0.00002203 0.00000270 -0.00000480
atom 18 type 1 force = -0.00000998 0.00000531 0.00001788
atom 19 type 1 force = 0.00000060 -0.00000321 -0.00001756
atom 20 type 1 force = -0.00000688 0.00002017 0.00000404
atom 21 type 1 force = -0.00000129 -0.00000416 -0.00001532
atom 22 type 2 force = -0.00000319 -0.00000167 0.00000395
atom 23 type 2 force = 0.00001103 0.00001040 0.00000626
atom 24 type 2 force = 0.00000396 -0.00000186 0.00000201
atom 25 type 3 force = -0.00001044 0.00000478 -0.00000086
atom 26 type 3 force = -0.00001291 0.00000415 -0.00000411
atom 27 type 3 force = 0.00001756 -0.00000296 0.00000913
atom 28 type 4 force = -0.00001578 0.00000879 0.00000423
atom 29 type 4 force = -0.00001227 0.00000946 -0.00000839
atom 30 type 4 force = 0.00001416 0.00001301 0.00001436
atom 31 type 4 force = 0.00001660 -0.00000202 0.00000659
atom 32 type 4 force = 0.00003452 -0.00001067 0.00001793
atom 33 type 4 force = 0.00000938 -0.00001056 0.00000237
atom 34 type 4 force = -0.00001496 -0.00000472 0.00000305
atom 35 type 4 force = -0.00001625 -0.00000739 -0.00000918
atom 36 type 4 force = 0.00001063 0.00001606 -0.00000310
atom 37 type 4 force = -0.00000110 0.00000394 -0.00000268
atom 38 type 4 force = -0.00000163 0.00000039 0.00000700
atom 39 type 4 force = -0.00000066 -0.00000016 0.00000132
atom 40 type 4 force = -0.00000813 0.00000603 0.00000016
atom 41 type 4 force = -0.00001613 0.00000196 0.00000515
atom 42 type 4 force = -0.00000014 0.00000820 -0.00000460
atom 43 type 4 force = 0.00000091 0.00000952 0.00001063
atom 44 type 4 force = 0.00000012 -0.00000246 0.00000554
atom 45 type 4 force = 0.00000154 0.00000256 0.00001045
atom 46 type 4 force = 0.00000846 0.00000608 -0.00000078
atom 47 type 4 force = 0.00000508 -0.00000261 0.00001345
atom 48 type 4 force = 0.00000340 0.00000050 0.00000619
atom 49 type 4 force = 0.00000354 -0.00000332 0.00000588
atom 50 type 4 force = -0.00000428 0.00000637 0.00000854
atom 51 type 4 force = -0.00000650 -0.00000066 -0.00000641
Total force = 0.000149 Total SCF correction = 0.000000
bfgs converged in 4 scf cycles and 3 bfgs steps
(criteria: energy < 1.0E-06 Ry, force < 1.0E-15 Ry/Bohr)
End of BFGS Geometry Optimization
Final energy = -658.7382259148 Ry
Begin final coordinates
ATOMIC_POSITIONS (bohr)
Li 4.801419988 4.782839277 4.079815265
Li 12.369608305 8.602675405 2.579581368
Li 3.495347930 12.509480395 15.497460010
Li 12.868012240 2.169745354 17.769723080
Li 7.634982841 8.194419481 17.763000536
Li 13.671769587 12.211997300 22.424020229
Li 0.255823473 1.061460903 6.021620009
Li 13.288393707 12.789632521 5.664790196
Li 5.108929938 11.980249957 5.591798045
Li 11.835386198 4.431208434 6.721585803
Li 3.634730224 3.701411712 17.054425599
Li 12.327097322 12.329313991 17.143894108
Li 0.301821178 8.700589050 10.818628952
Li 7.915392843 -0.149764856 13.237617364
Li 8.162712876 0.077335333 1.169789815
Li 2.577659990 4.370360003 -1.204430064
Li 11.876724610 4.153016204 12.902551082
Li 3.814486315 4.488907026 10.805839124
Li 12.367995393 12.115062268 11.254876036
Li 3.325627800 12.388281166 -1.531681553
Li 12.696773259 4.277641752 -1.019349833
Si -0.068839959 8.212908735 16.737076904
Si 0.371159755 8.123237802 4.875865748
Si 8.007013344 0.021835973 19.255451803
P 8.231647097 0.156681126 7.424595533
P -0.232251721 0.153980022 11.804731667
P 8.226447945 8.408558319 -0.042676733
S -0.760412333 3.497014966 9.921266378
S 0.008168400 13.640039570 9.340937194
S 4.937452179 8.163571748 21.794272470
S 11.240939699 8.498819739 21.276931250
S 8.520178159 11.506161007 2.218972373
S 8.968593013 5.230535915 2.093257621
S 3.012999333 0.416020079 13.820590500
S 13.027582890 -0.410209521 13.983212067
S 0.008987106 4.683703470 2.770969315
S 0.182503075 11.405360857 2.531458138
S 3.310200969 7.862357641 14.549018826
S 13.133785745 8.514824204 14.310156410
S 8.121842406 13.310897834 9.367171686
S 8.349084850 3.302158574 9.688044288
S 4.806599512 0.369234452 21.594733011
S 11.450656076 -0.195455563 21.374437379
S 0.212765303 11.685233601 18.694954647
S -0.349031649 4.946650763 19.031281722
S 13.468039042 8.509631710 7.130333937
S 3.618582185 7.961218585 7.128658339
S 8.326302377 3.247946700 16.832912303
S 7.795093113 13.181190597 16.923832232
S 11.223387171 0.327536875 4.937926417
S 5.063118898 0.324641546 5.204821401
End final coordinates
Writing output data file lsps-gamma-60.save
init_run : 1.19s CPU 1.23s WALL ( 1 calls)
electrons : 111.56s CPU 111.96s WALL ( 4 calls)
update_pot : 4.62s CPU 4.64s WALL ( 3 calls)
forces : 5.21s CPU 5.23s WALL ( 4 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.06s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 106.56s CPU 106.90s WALL ( 36 calls)
sum_band : 4.14s CPU 4.17s WALL ( 36 calls)
v_of_rho : 0.33s CPU 0.33s WALL ( 36 calls)
mix_rho : 0.31s CPU 0.31s WALL ( 36 calls)
Called by c_bands:
init_us_2 : 0.23s CPU 0.26s WALL ( 72 calls)
rcgdiagg : 99.76s CPU 100.01s WALL ( 37 calls)
wfcrot : 6.68s CPU 6.72s WALL ( 29 calls)
Called by sum_band:
Called by *cgdiagg:
h_psi : 80.24s CPU 80.51s WALL ( 9835 calls)
rdiaghg : 0.06s CPU 0.06s WALL ( 29 calls)
Called by h_psi:
h_psi:pot : 80.08s CPU 80.21s WALL ( 9835 calls)
h_psi:calbec : 18.77s CPU 18.72s WALL ( 9835 calls)
vloc_psi : 45.35s CPU 45.45s WALL ( 9835 calls)
add_vuspsi : 15.93s CPU 15.98s WALL ( 9835 calls)
h_1psi : 74.21s CPU 74.46s WALL ( 9806 calls)
General routines
calbec : 34.23s CPU 34.18s WALL ( 19657 calls)
fft : 0.62s CPU 0.62s WALL ( 166 calls)
fftw : 42.31s CPU 42.44s WALL ( 24124 calls)
davcio : 0.00s CPU 0.01s WALL ( 5 calls)
Parallel routines
fft_scatter : 8.05s CPU 8.04s WALL ( 24290 calls)
PWSCF : 2m 3.19s CPU 2m 3.93s WALL
This run was terminated on: 8:53:31 20Sep2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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