[Pw_forum] results of vc-relax
Elie Moujaes
elie.moujaes at hotmail.co.uk
Sat Sep 10 18:37:12 CEST 2011
Dear all,
I have relaxed my 60 Carbon atom system using four k points . everything went ok but i could not understand the final steps of the calculation. I have reached a total force of 0.002024 and a pressure of 0.00 and then teh final positions of the atoms and unit cell were printed. After that a scf calculation started running but with old coordinates where the total force is 0.03 (Of course I will do an scf calculation later with higher points)! I didnt quite understand this final step. i will post the related output for you:
convergence has
been achieved in 7 iterations
Forces acting on atoms
(Ry/au):
atom 1 type
1 force = -0.00023166 -0.00022854 0.00000000
atom 2 type
1 force = -0.00009534 -0.00027625 0.00000000
atom 3 type
1 force = 0.00003632 -0.00007034 0.00000000
atom 4 type
1 force = -0.00007340 -0.00041637 0.00000000
atom 5 type
1 force = 0.00042431 -0.00021307 0.00000000
atom 6 type
1 force = 0.00018754 -0.00011456 0.00000000
atom 7 type
1 force = -0.00013707 -0.00022276 0.00000000
atom 8 type
1 force = -0.00003971 -0.00020683 0.00000000
atom 9 type
1 force = 0.00010279 -0.00012422 0.00000000
atom
10 type 1 force =
-0.00039366 -0.00010300 0.00000000
atom
11 type 1 force =
0.00005799 -0.00015878 0.00000000
atom
12 type 1 force =
-0.00002702 0.00003237 0.00000000
atom
13 type 1 force =
0.00007204 -0.00008913 0.00000000
atom
14 type 1 force =
0.00017616 0.00003631 0.00000000
atom
15 type 1 force =
-0.00014275 0.00000748 0.00000000
atom
16 type 1 force =
0.00007827 -0.00009404 0.00000000
atom
17 type 1 force =
-0.00023149 0.00016841 0.00000000
atom
18 type 1 force =
-0.00007341 0.00022488 0.00000000
atom
19 type 1 force =
-0.00001971 0.00011783 0.00000000
atom
20 type 1 force =
-0.00008179 0.00033161 0.00000000
atom
21 type 1 force =
-0.00000977 0.00022661 0.00000000
atom
22 type 1 force =
0.00012017 0.00013798 0.00000000
atom
23 type 1 force =
0.00006171 0.00037856 0.00000000
atom
24 type 1 force =
0.00011989 0.00032499 0.00000000
atom
25 type 1 force =
-0.00016956 0.00023528 0.00000000
atom
26 type 1 force =
-0.00017283 0.00017027 0.00000000
atom
27 type 1 force =
0.00015045 0.00031582 0.00000000
atom
28 type 1 force =
-0.00009814 0.00021713 0.00000000
atom
29 type 1 force =
0.00009981 0.00035732 0.00000000
atom
30 type 1 force =
0.00018150 0.00026185 0.00000000
atom
31 type 1 force =
-0.00021448 0.00030953 0.00000000
atom
32 type 1 force =
-0.00008300 0.00012988 0.00000000
atom
33 type 1 force =
0.00013930 0.00045118 0.00000000
atom
34 type 1 force =
-0.00002760 0.00003752 0.00000000
atom
35 type 1 force =
-0.00002660 0.00029332 0.00000000
atom
36 type 1 force =
0.00017202 0.00004516 0.00000000
atom
37 type 1 force =
-0.00008425 0.00025324 0.00000000
atom
38 type 1 force =
0.00001440 0.00016061 0.00000000
atom
39 type 1 force =
-0.00002197 0.00019880 0.00000000
atom
40 type 1 force =
0.00000585 0.00014696 0.00000000
atom
41 type 1 force =
0.00000235 0.00018258 0.00000000
atom
42 type 1 force =
-0.00002749 -0.00002578 0.00000000
atom
43 type 1 force =
0.00007404 0.00000508 0.00000000
atom
44 type 1 force =
-0.00018007 -0.00012389 0.00000000
atom
45 type 1 force =
0.00005834 0.00007620 0.00000000
atom
46 type 1 force =
-0.00012551 0.00000512 0.00000000
atom
47 type 1 force =
0.00017256 -0.00003766 0.00000000
atom
48 type 1 force =
-0.00004018 -0.00020654 0.00000000
atom
49 type 1 force =
-0.00000882 -0.00014507
0.00000000
atom
50 type 1 force =
0.00005372 -0.00033296 0.00000000
atom
51 type 1 force =
0.00011833 -0.00019327 0.00000000
atom
52 type 1 force =
0.00000983 -0.00023736 0.00000000
atom 53
type 1
force = -0.00006016 -0.00032603 0.00000000
atom
54 type 1 force =
0.00012524 -0.00036276 0.00000000
atom
55 type 1 force =
-0.00013815 -0.00016926 0.00000000
atom
56 type 1 force =
0.00008094 -0.00034827 0.00000000
atom
57 type 1 force =
-0.00004248 -0.00026122 0.00000000
atom
58 type 1 force =
0.00014510 -0.00027006 0.00000000
atom
59 type 1 force =
-0.00010882 -0.00020553 0.00000000
atom
60 type 1 force =
0.00014590 -0.00027631 0.00000000
Total force = 0.002024 Total SCF correction = 0.000078
entering subroutine stress ...
total stress
(Ry/bohr**3) (kbar) P=
0.00
0.00000014 0.00000012
0.00000000 0.02 0.02
0.00
0.00000012 -0.00000031
0.00000000 0.02 -0.05
0.00
0.00000000 0.00000000
0.00000009 0.00 0.00
0.01
bfgs converged in 15 scf cycles and 14 bfgs steps
(criteria: energy < 0.10E-03,
force < 0.10E-02, cell < 0.50E+00)
End of BFGS Geometry
Optimization
Final enthalpy = -676.9794620807 Ry
Begin final coordinates
new unit-cell volume = 5168.18192 a.u.^3 ( 765.84554 Ang^3 )
CELL_PARAMETERS (alat= 1.88972599)
23.648229443 0.000425529
0.000000000
-0.000095218 6.384489590
0.000000000
0.000000000 0.000000000
5.072434769
ATOMIC_POSITIONS (angstrom)
C -11.136635697 -3.462306145
0.000000000
C -10.478248630 -1.147614255
0.000000000
C -11.831433427 -6.994032994
0.000000000
C -11.831426674 -5.638563353
0.000000000
C -10.751387047 -4.799215722
0.000000000
C -10.160334791 -2.499053350 0.000000000
C -8.820668361 -2.960993563
0.000000000
C -8.043295525 -0.710539223
0.000000000
C -9.363023219 -6.653337450
0.000000000
C -9.511314668 -5.268108139
0.000000000
C -8.497854102 -4.325198994
0.000000000
C -7.761245789 -2.065281692
0.000000000
C -6.442142553 -2.516348715
0.000000000
C -5.685573272 -0.238451645
0.000000000
C -6.989896238 -6.169999771
0.000000000
C -7.207798311 -4.786862653
0.000000000
C -6.153437661 -3.877761795
0.000000000
C -5.398176759 -1.599624265
0.000000000
C -4.078396507 -2.050650891
0.000000000
C -3.340982884 0.209300608
0.000000000
C -4.630779203 -5.713828103
0.000000000
C -4.848966184 -4.330636815
0.000000000
C -3.795853019 -3.405318190
0.000000000
C -3.018563685 -1.154861107
0.000000000
C -1.678573660 -1.616001416
0.000000000
C -1.087440337 0.684516495
0.000000000
C -2.327541272 -5.231835461
0.000000000
C -2.475783043 -3.846502013
0.000000000
C -1.360942672 -2.967250287
0.000000000
C -0.702083537 -0.652215387
0.000000000
C 0.687083107 -0.651398642
0.000000000
C 1.072296278 0.685565405
0.000000000
C -0.007674180 -4.859628510
0.000000000
C -0.007610206 -3.504149321
0.000000000
C 1.345555343 -2.966021775
0.000000000
C 1.663374840 -1.614518332
0.000000000
C 3.002953819 -1.152262641
0.000000000
C 3.325731725 0.212052928
0.000000000
C 2.312305445 -5.229824491
0.000000000
C 2.460749293 -3.844602171
0.000000000
C 3.780526654 -3.402480615
0.000000000
C 4.062412584 -2.047656710
0.000000000
C 5.381344182 -1.596005055
0.000000000
C 5.670104386 -0.234973803
0.000000000
C 4.615837048 -5.710336246
0.000000000
C 4.833886474 -4.327275491
0.000000000
C 6.138479775 -3.874324380
0.000000000
C 6.425872787 -2.512933055
0.000000000
C 7.745740874 -2.062243128
0.000000000
C 8.028161853 -0.707596134
0.000000000
C 6.974965715 -6.166773894
0.000000000
C 7.193137352 -4.783632176
0.000000000
C 8.483235865 -4.322476098
0.000000000
C 8.805570186 -2.958360122
0.000000000
C 10.145677264 -2.497405347
0.000000000
C 10.463256819 -1.146031873
0.000000000
C 9.348525512 -6.651067918
0.000000000
C 9.496705023 -5.265832962
0.000000000
C 10.737029931 -4.797874340
0.000000000
C 11.122334580 -3.461139408
0.000000000
End final coordinates
A final scf calculation at the
relaxed structure.
The G-vectors are recalculated.
Stick Mesh
----------
nst =
6309, nstw = 1727, nsts =
6309
n.st n.stw
n.sts n.g n.gw
n.gs
min 6309
1727 6309 155597
22181 155597
max 6309
1727 6309 155597
22181 155597
6309 1727
6309 155597 22181
155597
bravais-lattice index = 0
lattice parameter (a_0) =
1.8897 a.u.
unit-cell volume =
5168.1819 (a.u.)^3
number of atoms/cell = 60
number of atomic types =
1
number of electrons =
240.00
number of Kohn-Sham states= 144
kinetic-energy cutoff =
36.7493 Ry
charge density cutoff =
146.9972 Ry
convergence threshold =
1.0E-08
mixing beta = 0.3000
number of iterations used = 8
plain mixing
Exchange-correlation =
SLA LYP B88
BLYP (1313)
EXX-fraction = 0.00
celldm(1)= 1.889726
celldm(2)= 0.000000 celldm(3)=
0.000000
celldm(4)= 0.000000
celldm(5)= 0.000000 celldm(6)=
0.000000
crystal axes: (cart. coord. in units
of a_0)
a(1) = ( 23.648229
0.000426 0.000000 )
a(2) = ( -0.000095
6.384490 0.000000 )
a(3) = ( 0.000000
0.000000 5.072435 )
reciprocal axes: (cart. coord. in
units 2 pi/a_0)
b(1) = ( 0.042286
0.000001 0.000000 )
b(2) = ( -0.000003 0.156630
0.000000 )
b(3) = ( 0.000000
0.000000 0.197144 )
PseudoPot. # 1 for C read from file C.blyp-mt.UPF
MD5 check sum:
9707c83c4328ed89710f741247262d6d
Pseudo is Norm-conserving, Zval
= 4.0
Generated by new atomic code, or
converted to UPF format
Using radial grid of 279 points,
1 beta functions with:
l(1) = 0
atomic species valence
mass pseudopotential
C 4.00 12.01070
C ( 1.00)
2 Sym.Ops. (no inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 C
tau( 1) = ( -11.1366365 -3.4623064
0.0000000 )
2 C
tau( 2) = ( -10.4782494 -1.1476143
0.0000000 )
3 C
tau( 3) = ( -11.8314343 -6.9940335
0.0000000 )
4 C
tau( 4) = ( -11.8314276 -5.6385638
0.0000000 )
5 C
tau( 5) = ( -10.7513879 -4.7992161
0.0000000 )
6 C
tau( 6) = ( -10.1603356 -2.4990535
0.0000000 )
7 C
tau( 7) = ( -8.8206690
-2.9609938 0.0000000 )
8 C
tau( 8) = ( -8.0432961
-0.7105393 0.0000000 )
9 C
tau( 9) = ( -9.3630239
-6.6533380 0.0000000 )
10 C
tau( 10) = ( -9.5113154 -5.2681085
0.0000000 )
11 C
tau( 11) = ( -8.4978547 -4.3251993
0.0000000 )
12 C
tau( 12) = ( -7.7612464 -2.0652818
0.0000000 )
13 C
tau( 13) = ( -6.4421430 -2.5163489
0.0000000 )
14 C
tau( 14) = ( -5.6855737 -0.2384517
0.0000000 )
15 C
tau( 15) = ( -6.9898968 -6.1700002
0.0000000 )
16 C
tau( 16) = ( -7.2077989 -4.7868630
0.0000000 )
17 C
tau( 17) = ( -6.1534381 -3.8777621
0.0000000 )
18 C
tau( 18) = ( -5.3981772 -1.5996244
0.0000000 )
19 C
tau( 19) = ( -4.0783968 -2.0506510
0.0000000 )
20
C tau( 20) = ( -3.3409831
0.2093006 0.0000000 )
21 C
tau( 21) = ( -4.6307796 -5.7138285
0.0000000 )
22 C
tau( 22) = ( -4.8489666 -4.3306371
0.0000000 )
23 C
tau( 23) = ( -3.7958533 -3.4053184
0.0000000 )
24 C
tau( 24) = ( -3.0185639 -1.1548612
0.0000000 )
25 C
tau( 25) = ( -1.6785738 -1.6160015
0.0000000 )
26 C
tau( 26) = ( -1.0874404 0.6845165
0.0000000 )
27 C
tau( 27) = ( -2.3275414 -5.2318359
0.0000000 )
28 C
tau( 28) = ( -2.4757832 -3.8465023
0.0000000 )
29 C
tau( 29) = ( -1.3609428 -2.9672505
0.0000000 )
30
C tau( 30) = ( -0.7020836
-0.6522154 0.0000000 )
31 C
tau( 31) = ( 0.6870832 -0.6513987
0.0000000 )
32 C
tau( 32) = ( 1.0722964 0.6855655
0.0000000 )
33 C
tau( 33) = ( -0.0076742 -4.8596289
0.0000000 )
34 C
tau( 34) = ( -0.0076102 -3.5041496
0.0000000 )
35 C
tau( 35) = ( 1.3455554 -2.9660220
0.0000000 )
36 C
tau( 36) = ( 1.6633750 -1.6145185
0.0000000 )
37 C
tau( 37) = ( 3.0029540 -1.1522627
0.0000000 )
38 C
tau( 38) = ( 3.3257320 0.2120529
0.0000000 )
39 C
tau( 39) = ( 2.3123056 -5.2298249
0.0000000 )
40 C
tau( 40) = ( 2.4607495 -3.8446025
0.0000000 )
41 C
tau( 41) = ( 3.7805269 -3.4024809
0.0000000 )
42 C
tau( 42) = ( 4.0624129 -2.0476569
0.0000000 )
43 C
tau( 43) = ( 5.3813446 -1.5960052
0.0000000 )
44 C
tau( 44) = ( 5.6701048 -0.2349738
0.0000000 )
45 C
tau( 45) = ( 4.6158374 -5.7103367
0.0000000 )
46 C
tau( 46) = ( 4.8338868 -4.3272758
0.0000000 )
47 C
tau( 47) = ( 6.1384802 -3.8743247
0.0000000 )
48 C
tau( 48) = ( 6.4258733 -2.5129332
0.0000000 )
49 C
tau( 49) = ( 7.7457415 -2.0622433
0.0000000 )
50 C
tau( 50) = ( 8.0281625 -0.7075962
0.0000000 )
51 C
tau( 51) = ( 6.9749662 -6.1667744
0.0000000 )
52 C
tau( 52) = ( 7.1931379 -4.7836325
0.0000000 )
53 C
tau( 53) = ( 8.4832365 -4.3224764
0.0000000 )
54 C
tau( 54) = ( 8.8055709 -2.9583603
0.0000000 )
55 C
tau( 55) = ( 10.1456780 -2.4974055
0.0000000 )
56 C
tau( 56) = ( 10.4632576 -1.1460320
0.0000000 )
57 C
tau( 57) = ( 9.3485262 -6.6510684
0.0000000 )
58 C
tau( 58) = ( 9.4967057 -5.2658334
0.0000000 )
59 C
tau( 59) = ( 10.7370307 -4.7978747
0.0000000 )
60 C
tau( 60) = ( 11.1223354 -3.4611397
0.0000000 )
number of k points= 4
Methfessel-Paxton smearing, width (Ry)=
0.0100
cart. coord. in
units 2pi/a_0
k( 1) = (
0.0000000 0.0000000 0.0000000), wk = 0.5000000
k( 2) = (
0.0000014 -0.0783148 0.0000000), wk = 0.5000000
k( 3) = (
-0.0211432 -0.0000003 0.0000000), wk = 0.5000000
k( 4) = (
-0.0211418 -0.0783151 0.0000000), wk = 0.5000000
G cutoff = 13.2968
( 155597 G-vectors) FFT grid:
(180, 48, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 42.82 Mb (
19488, 144)
NL pseudopotentials 17.84 Mb (
19488, 60)
Each V/rho on FFT grid 7.91 Mb ( 518400)
Each G-vector array 1.19 Mb ( 155597)
G-vector shells 0.31 Mb (
40485)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 85.64 Mb (
19488, 288)
Each subspace H/S matrix 1.27 Mb (
288, 288)
Each <psi_i|beta_j>
matrix 0.13 Mb (
60, 144)
Arrays for rho mixing 63.28 Mb
( 518400, 8)
Initial potential from superposition
of free atoms
starting charge 239.99701, renormalised to 240.00000
Starting wfc are 240 atomic wfcs
Writing output data file
GBphonon.save
NEW-OLD atomic charge density
approx. for the potential
total cpu time spent up to now
is 96526.99 secs
per-process dynamical memory: 220.9 Mb
Self-consistent Calculation
iteration # 1
ecut= 36.75 Ry beta=0.30
Davidson diagonalization with
overlap
c_bands: 3 eigenvalues not converged
ethr = 1.00E-06,
avg # of iterations = 13.5
total cpu time spent up to now
is 97868.40 secs
total energy = -675.93103902 Ry
Harris-Foulkes estimate = -678.38890554
Ry
estimated scf accuracy <
7.56949546 Ry
iteration # 2
ecut= 36.75 Ry beta=0.30
Davidson diagonalization with
overlap
ethr = 3.15E-03,
avg # of iterations = 1.2
total cpu time spent up to now
is 98075.26 secs
total energy = -674.91899415 Ry
Harris-Foulkes estimate =
-676.18211072 Ry
estimated scf accuracy <
2.47001517 Ry
iteration # 3
ecut= 36.75 Ry beta=0.30
Davidson diagonalization with
overlap
ethr = 1.03E-03,
avg # of iterations = 2.5
total cpu time spent up to now
is 98411.72 secs
total energy = -675.26750433 Ry
Harris-Foulkes estimate =
-675.26356434 Ry
estimated scf accuracy <
0.06905617 Ry
iteration # 4
ecut= 36.75 Ry beta=0.30
Davidson diagonalization with
overlap
c_bands: 3 eigenvalues not converged
ethr = 2.88E-05,
avg # of iterations = 7.0
total cpu time spent up to now
is 98801.53 secs
total energy = -675.28057655 Ry
Harris-Foulkes estimate =
-675.27896696 Ry
estimated scf accuracy <
0.02728775 Ry
iteration # 5
ecut= 36.75 Ry beta=0.30
Davidson diagonalization with
overlap
ethr = 1.14E-05,
avg # of iterations = 5.0
total cpu time spent up to now
is 99053.52 secs
total energy = -675.28396488 Ry
Harris-Foulkes estimate =
-675.28230406 Ry
estimated scf accuracy <
0.01000062 Ry
iteration # 6
ecut= 36.75 Ry beta=0.30
Davidson diagonalization with
overlap
ethr = 4.17E-06,
avg # of iterations = 2.0
total cpu time spent up to now
is 99290.41 secs
total energy = -675.28425959 Ry
Harris-Foulkes estimate =
-675.28447913 Ry
estimated scf accuracy <
0.00054950 Ry
iteration # 7
ecut= 36.75 Ry beta=0.30
Davidson diagonalization with
overlap
ethr = 2.29E-07,
avg # of iterations = 3.5
total cpu time spent up to now
is 99671.95 secs
total energy = -675.28435295 Ry
Harris-Foulkes estimate =
-675.28441044 Ry
estimated scf accuracy <
0.00024572 Ry
iteration # 8
ecut= 36.75 Ry beta=0.30
Davidson diagonalization with
overlap
ethr = 1.02E-07,
avg # of iterations = 2.0
total cpu time spent up to now is
100071.99 secs
total energy = -675.28437469 Ry
Harris-Foulkes estimate =
-675.28439044 Ry
estimated scf accuracy <
0.00003998 Ry
iteration # 9
ecut= 36.75 Ry beta=0.30
Davidson diagonalization with
overlap
ethr = 1.67E-08,
avg # of iterations = 2.0
total cpu time spent up to now is
100822.69 secs
total energy = -675.28438219 Ry
Harris-Foulkes estimate =
-675.28438332 Ry
estimated scf accuracy <
0.00000411 Ry
iteration # 10 ecut= 36.75 Ry
beta=0.30
Davidson diagonalization with
overlap
ethr = 1.71E-09,
avg # of iterations = 2.5
total cpu time spent up to now is
101307.73 secs
total energy = -675.28438274 Ry
Harris-Foulkes estimate =
-675.28438314 Ry
estimated scf accuracy <
0.00000239 Ry
iteration # 11 ecut=
36.75 Ry beta=0.30
Davidson diagonalization with
overlap
ethr = 9.97E-10,
avg # of iterations = 1.0
total cpu time spent up to now is
101597.34 secs
total energy = -675.28438313 Ry
Harris-Foulkes estimate =
-675.28438309 Ry
estimated scf accuracy <
0.00000062 Ry
iteration # 12 ecut=
36.75 Ry beta=0.30
Davidson diagonalization with
overlap
ethr = 2.60E-10,
avg # of iterations = 2.0
total cpu time spent up to now is
102202.40 secs
total energy = -675.28438326 Ry
Harris-Foulkes estimate =
-675.28438322 Ry
estimated scf accuracy <
0.00000010 Ry
iteration # 13 ecut=
36.75 Ry beta=0.30
Davidson diagonalization with
overlap
ethr = 4.01E-11,
avg # of iterations = 2.5
total cpu time spent up to now is
102672.08 secs
total energy = -675.28438329 Ry
Harris-Foulkes estimate =
-675.28438327 Ry
estimated scf accuracy <
0.00000002 Ry
iteration # 14 ecut=
36.75 Ry beta=0.30
Davidson diagonalization with
overlap
ethr =
8.32E-12, avg # of iterations
= 2.5
total cpu time spent up to now is
103132.95 secs
End of self-consistent
calculation
k = 0.0000 0.0000 0.0000 (
19435 PWs) bands (ev):
-16.1105 -15.9400 -15.9028 -15.3899
-15.3269 -14.4925 -14.3852 -13.5572
-13.4851 -13.3432 -13.3341 -13.2901
-13.1277 -13.0976 -13.0853 -12.8106
-12.8102 -12.6787 -12.4321 -11.9329
-11.8942 -11.8907 -11.7608 -11.4548
-11.2232 -10.8510 -10.7521 -10.4622
-10.3492 -9.5348 -9.0982
-8.8746
-8.8580 -8.7453
-8.5649 -7.5485 -7.2407
-7.1685 -7.0442 -6.9935
-6.9162 -6.4214
-6.2120 -6.1961 -6.0192
-5.8501 -5.5010 -5.5004
-5.4773 -5.4559
-5.4025 -5.1819 -5.0707
-5.0049 -4.9206 -4.6560
-4.5173 -4.3270
-4.2838 -4.2829 -4.0523
-3.8182 -3.6408 -3.6038
-3.6035 -3.5747
-3.5697 -3.3586 -2.9692
-2.9511 -2.9081 -2.8951
-2.8046 -2.7990
-2.7445 -2.6985 -2.6316
-2.5962 -2.5100 -2.4138
-1.8402 -1.7837
-1.7784 -1.7712 -1.7633
-1.6141 -1.1204 -0.7558
-0.7471 -0.7264
-0.6149 -0.5840 -0.5345
-0.5258 -0.5249 -0.4170
-0.2763 -0.2489
-0.1183 -0.0052 0.0484
0.1827 0.2858 0.3454
0.4650 0.5868
0.7685 0.8965 0.9923
1.0004 1.0122 1.0901
1.1478 1.4496
1.5720 1.8444
1.9995 2.4419 2.9194
3.2187
5.2105 5.6981
5.9428 6.3866 6.4559
6.5191 6.7340 7.5621
7.5888 7.8629
7.8951 7.9492 8.2668
8.8552 9.1482 9.3369
9.4423 9.4499
9.5399 9.5673 9.7398
9.8912 11.1185 11.4378
k = 0.0000-0.0783 0.0000 (
19466 PWs) bands (ev):
-15.6517 -15.5778 -15.2889 -15.2748
-15.2211 -14.9984 -14.8292 -14.7424
-14.6042 -14.3891 -13.9279 -13.8031
-13.6681 -13.4547 -12.6906 -12.4682
-12.4224 -12.1783 -11.1843 -10.9925
-10.7139 -10.6740 -10.6016 -10.4996
-10.3756 -10.2295 -10.2275 -9.8650
-9.7618 -9.7229 -9.3807
-9.3710
-9.0198 -8.9437
-8.8897 -8.7407 -8.5853
-8.4872 -8.4854 -8.4821
-7.5835 -7.4368
-7.2700 -6.9806 -6.4622
-6.3311 -6.2986 -6.0334
-5.8932 -5.8400
-5.6204 -5.4213 -4.5577
-4.4310 -4.4015 -4.2787
-4.2520 -4.0494
-4.0200 -3.6295 -3.1581
-3.0103 -2.9060 -2.8668
-2.8429 -2.8022
-2.7720 -2.6602 -2.6320
-2.6134 -2.5694 -2.3951
-2.3874 -2.3198
-2.3165 -2.2829 -2.2470
-2.1788 -2.0829 -2.0230
-1.9826 -1.8943
-1.8092 -1.7244 -1.4949
-1.4404 -1.4098 -1.2594
-1.2428 -1.1466
-1.1089 -1.1058 -1.0636
-1.0121 -0.9795 -0.9207
-0.7969 -0.6342
-0.5826 -0.3513 -0.3468
-0.1784 -0.1587 0.1848
0.2478 0.3239
0.4499 0.6617 1.5936
1.6266 1.8076 1.9473
2.0437 2.4118
2.5146 2.5829 2.6248
3.1742 3.3944 3.6197
4.5206 4.7813
5.4431 5.7138 5.7201
5.8512 5.9326 6.0091
6.0517 6.5563
7.0985 7.2540 7.2698
7.3037 7.3130 7.5010
7.5144 7.5228
7.6140 8.1340 8.2848
8.3010 8.3625 9.0265
k =-0.0211 0.0000 0.0000 (
19418 PWs) bands (ev):
-16.0636 -16.0629 -15.6863 -15.6859
-14.9420 -14.9419 -13.8776 -13.8773
-13.4356 -13.4353 -13.3799 -13.3791
-13.0700 -13.0696 -12.9863 -12.9861
-12.4901 -12.4896 -12.2914 -12.2909
-12.1316 -12.1313 -11.3417 -11.3413
-11.1378 -11.1375 -10.6432
-10.6428 -9.8781 -9.8779
-9.2881 -9.2878
-8.3816 -8.3812
-8.0080 -8.0078 -7.8002
-7.7999 -6.6544 -6.6543
-6.3665 -6.3660
-6.1572 -6.1570 -6.0457
-6.0454 -5.7802 -5.7797
-5.4793 -5.4791
-5.1959 -5.1955 -5.0290
-5.0285 -4.9769 -4.9761
-4.3365 -4.3361
-4.1123 -4.1119 -3.7602
-3.7596 -3.7026 -3.7022
-3.4997 -3.4992
-3.3770 -3.3762 -3.3000
-3.2998 -3.1069 -3.1064
-2.9930 -2.9923
-2.5581 -2.5579 -2.3929
-2.3927 -2.2436 -2.2435
-2.1318 -2.1316
-1.7511 -1.7509 -1.4096
-1.4091 -1.0808 -1.0806
-0.8139 -0.8138
-0.7049 -0.7047 -0.6446
-0.6441 -0.2563 -0.2561
-0.2273 -0.2272
-0.1267 -0.1264 0.2430
0.2435 0.4640 0.4645
0.6024 0.6029
0.6567 0.6569 0.8070
0.8076 0.9531 0.9533
1.4051 1.4053
1.8162 1.8163 2.1889
2.1893 3.0691 3.0694
5.4446 5.4447
6.0191 6.0193 6.8356
6.8360 6.9488 6.9490
7.3731 7.3733
8.4700 8.4705 8.6117
8.6120 8.8474 8.8477
9.4137 9.4139
9.7701 9.7706 9.8057
9.8059 11.2712 11.2714
k =-0.0211-0.0783 0.0000 (
19488 PWs) bands (ev):
-15.6214 -15.6208 -15.2717 -15.2707
-15.1319 -15.1315 -14.8091 -14.8088
-14.3960 -14.3958 -14.0525 -14.0520
-13.2818 -13.2818 -12.9570 -12.9569
-11.8392 -11.8390 -11.5482 -11.5478
-10.5901 -10.5890 -10.3943 -10.3939
-10.1142 -10.1136 -10.0432
-10.0429 -9.9500 -9.9497
-9.4102 -9.4097
-9.1729 -9.1728
-8.8023 -8.8020 -8.4542
-8.4534 -8.2340 -8.2335
-7.6463 -7.6462
-7.1582 -7.1579 -6.5509
-6.5507 -6.2019 -6.2015
-5.5012 -5.5007
-5.2325 -5.2322 -5.0814
-5.0812 -4.7136 -4.7133
-3.5130 -3.5128
-3.3978 -3.3973 -3.3637
-3.3632 -3.1075 -3.1070
-3.0403 -3.0399
-2.8841 -2.8833 -2.6166
-2.6164 -2.3976 -2.3968
-2.3716 -2.3715
-2.2263 -2.2258 -2.0059
-2.0057 -1.9949 -1.9948
-1.7782 -1.7778
-1.7172 -1.7171 -1.6406
-1.6406 -1.4859 -1.4854
-1.4658 -1.4654
-1.1457 -1.1454 -0.8782
-0.8772 -0.8317 -0.8312
-0.5465 -0.5460
-0.4203 -0.4202 -0.2485
-0.2484 -0.2317 -0.2315
0.0586 0.0591
1.0865 1.0868 1.2592
1.2596 1.8451 1.8461
2.2328 2.2330
2.6411 2.6414 2.9102
2.9105 3.5128 3.5129
4.6129 4.6131
5.5580 5.5585 5.8395
5.8397 6.0228 6.0234
6.2412 6.2414
7.0157 7.0159 7.9685
7.9688 8.8115 8.8117
10.0171 10.0174
10.7767 10.7775 12.0124
12.0128 12.6085 12.6087
the Fermi energy is 3.7061 ev
! total energy = -675.28438329 Ry
Harris-Foulkes estimate =
-675.28438329 Ry
estimated scf accuracy < 2.5E-09 Ry
The total energy is the sum of the
following terms:
one-electron contribution = -836.97825237 Ry
hartree contribution =
509.14934796 Ry
xc contribution =
-210.28068853 Ry
ewald contribution =
-137.17530398 Ry
smearing contrib. (-TS) =
0.00051363 Ry
convergence has been achieved
in 14 iterations
Forces acting on atoms
(Ry/au):
atom 1 type
1 force = -0.00154345 0.00045749 0.00000000
atom 2 type
1 force = -0.00258721 0.00366714 0.00000000
atom 3 type
1 force = 0.00000284 -0.01063271 0.00000000
atom 4 type
1 force = -0.00007521 0.00103385 0.00000000
atom 5 type
1 force = -0.00401147 0.00395919 0.00000000
atom 6 type
1 force = 0.00600015 -0.00102293 0.00000000
atom 7 type
1 force = -0.00317351 -0.00046456 0.00000000
atom 8 type
1 force = 0.00041501 0.00263023 0.00000000
atom 9 type
1 force = -0.00094612 -0.00214746 0.00000000
atom
10 type 1 force =
0.00690756 -0.00274464 0.00000000
atom 11 type 1
force = -0.00085401 0.00134915 0.00000000
atom
12 type 1 force =
0.00147346 -0.00139797 0.00000000
atom
13 type 1 force =
-0.00095223 0.00073438 0.00000000
atom
14 type 1 force = 0.00099285 0.00074729 0.00000000
atom
15 type 1 force =
-0.00176871 -0.00025741 0.00000000
atom
16 type 1 force =
0.00250360 -0.00122082 0.00000000
atom
17 type 1 force =
-0.00101200 -0.00046904 0.00000000
atom
18 type 1 force =
0.00108857 -0.00071837 0.00000000
atom
19 type 1 force =
-0.00156277 0.00157943 0.00000000
atom
20 type 1 force =
0.00087677 -0.00114774 0.00000000
atom
21 type 1 force =
-0.00255842 0.00137277 0.00000000
atom
22 type 1 force =
0.00174042 0.00039477 0.00000000
atom
23 type 1 force =
-0.00039148 -0.00245676 0.00000000
atom
24 type 1 force =
0.00311733 0.00052315 0.00000000
atom
25 type 1 force =
-0.00592174 0.00119325 0.00000000
atom
26 type 1 force =
0.00432491 -0.00396108 0.00000000
atom
27 type 1 force =
-0.00716398 0.00294264 0.00000000
atom
28 type 1 force =
0.00090590 0.00226821 0.00000000
atom
29 type 1 force =
0.00255827 -0.00359421 0.00000000
atom
30 type 1 force =
0.00147190 -0.00047087 0.00000000
atom
31 type 1 force =
-0.00151315 -0.00031945 0.00000000
atom
32 type 1 force =
-0.00448141 -0.00407288 0.00000000
atom
33 type 1 force =
0.00005817 -0.00101782 0.00000000
atom
34 type 1 force =
0.00001197 0.01056477 0.00000000
atom
35 type 1 force =
-0.00252121 -0.00359095 0.00000000
atom
36 type 1 force =
0.00600131 0.00096190 0.00000000
atom
37 type 1 force =
-0.00315214 0.00053108 0.00000000
atom
38 type 1 force =
-0.00076425 -0.00139719 0.00000000
atom
39 type 1 force =
0.00717927 0.00286864 0.00000000
atom
40 type 1 force =
-0.00093000 0.00221263 0.00000000
atom
41 type 1 force =
0.00040036 -0.00262290 0.00000000
atom
42 type 1 force =
0.00154382 0.00135163 0.00000000
atom
43 type 1 force =
-0.00087931 -0.00095723 0.00000000
atom
44 type 1 force =
-0.00086909 0.00056525 0.00000000
atom
45 type 1 force =
0.00240722 0.00121490 0.00000000
atom
46 type 1 force =
-0.00163452 0.00027701 0.00000000
atom
47 type 1 force =
0.00088315 -0.00069315 0.00000000
atom
48 type 1 force =
0.00107763 0.00078044 0.00000000
atom
49 type 1 force =
-0.00158534 -0.00165004 0.00000000
atom
50 type 1 force =
-0.00032938 0.00245890 0.00000000
atom
51 type 1 force =
0.00164351 -0.00049716 0.00000000
atom
52 type 1 force =
-0.00245292 -0.00133947 0.00000000
atom
53 type 1 force =
0.00079499 0.00116456 0.00000000
atom
54 type 1 force =
0.00314131 -0.00057332 0.00000000
atom
55 type 1 force =
-0.00592807 -0.00114677 0.00000000
atom
56 type 1 force =
0.00256109 0.00354809 0.00000000
atom
57 type 1 force =
0.00086023 -0.00234414 0.00000000
atom
58 type 1 force =
-0.00710063 -0.00286617 0.00000000
atom
59 type 1 force =
0.00430490 0.00398674 0.00000000
atom
60 type 1 force =
0.00141527 0.00045577 0.00000000
Total force = 0.031711 Total SCF correction = 0.000095
Thank you
Elie MoujaesUniversity Of NottinghamNG7 2RDUK
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