./iterations/neb0_image01_iter4_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:45:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.358 0.547 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.354 0.435 0.559- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.451 0.477 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.633 0.646 0.349- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.601 0.552 0.501- 57 1.10 55 1.10 56 1.10 12 1.87
6 0.645 0.752 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.335 0.520 0.525- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.420 0.558 0.410- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.523 0.559- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.187 0.436 0.701- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.210 0.377 0.518- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.590 0.584 0.386- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.627 0.734 0.385- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.584 0.459 0.246- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.553 0.324 0.313- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.651 0.355 0.315- 67 1.49 68 1.49 29 1.72 28 1.75
17 0.348 0.577 0.601- 33 0.98 7 1.66
18 0.280 0.518 0.518- 9 1.64 7 1.65
19 0.433 0.592 0.508- 40 0.97 8 1.68
20 0.433 0.609 0.327- 41 0.98 8 1.66
21 0.539 0.619 0.381- 54 0.99 12 1.67
22 0.590 0.519 0.319- 14 1.64 12 1.64
23 0.572 0.749 0.374- 61 0.97 13 1.68
24 0.655 0.784 0.316- 62 0.97 13 1.66
25 0.210 0.445 0.593- 9 1.74 10 1.75 11 1.76
26 0.204 0.398 0.408- 48 1.02 49 1.02 11 1.72
27 0.137 0.475 0.721- 50 1.02 51 1.02 10 1.73
28 0.596 0.380 0.289- 14 1.73 16 1.75 15 1.76
29 0.692 0.401 0.263- 69 1.02 70 1.02 16 1.72
30 0.529 0.281 0.226- 72 1.02 71 1.02 15 1.72
31 0.348 0.511 0.362- 1 1.10
32 0.342 0.595 0.397- 1 1.10
33 0.378 0.595 0.591- 17 0.98
34 0.345 0.396 0.510- 2 1.10
35 0.338 0.421 0.623- 2 1.10
36 0.390 0.434 0.569- 2 1.10
37 0.487 0.487 0.392- 3 1.10
38 0.441 0.453 0.332- 3 1.10
39 0.445 0.442 0.449- 3 1.10
40 0.463 0.607 0.515- 19 0.97
41 0.465 0.612 0.315- 20 0.98
42 0.228 0.567 0.639- 9 1.50
43 0.201 0.551 0.487- 9 1.49
44 0.181 0.363 0.715- 10 1.49
45 0.219 0.466 0.767- 10 1.49
46 0.254 0.340 0.524- 11 1.49
47 0.173 0.332 0.545- 11 1.49
48 0.231 0.413 0.372- 26 1.02
49 0.176 0.422 0.385- 26 1.02
50 0.136 0.525 0.736- 27 1.02
51 0.109 0.462 0.687- 27 1.02
52 0.666 0.628 0.368- 4 1.10
53 0.632 0.647 0.275- 4 1.11
54 0.542 0.668 0.376- 21 0.99
55 0.633 0.525 0.504- 5 1.10
56 0.575 0.516 0.522- 5 1.10
57 0.602 0.592 0.551- 5 1.10
58 0.640 0.804 0.521- 6 1.10
59 0.681 0.740 0.512- 6 1.10
60 0.626 0.721 0.550- 6 1.10
61 0.562 0.795 0.371- 23 0.97
62 0.673 0.820 0.341- 24 0.97
63 0.536 0.457 0.218- 14 1.49
64 0.613 0.475 0.169- 14 1.49
65 0.573 0.273 0.374- 15 1.49
66 0.516 0.362 0.356- 15 1.49
67 0.660 0.361 0.412- 16 1.49
68 0.655 0.284 0.286- 16 1.49
69 0.705 0.442 0.294- 29 1.02
70 0.695 0.404 0.196- 29 1.02
71 0.507 0.304 0.185- 30 1.02
72 0.546 0.246 0.192- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.358108950 0.546703930 0.414024680
0.353768370 0.434841410 0.559446170
0.450999750 0.477329160 0.394966800
0.632731040 0.645966220 0.348930160
0.600685160 0.551501740 0.501230480
0.645222420 0.751507210 0.502628450
0.334756310 0.520047990 0.524776610
0.419721290 0.557543260 0.409661180
0.229381240 0.522718530 0.559056960
0.187259800 0.436425940 0.700583350
0.210284100 0.377031480 0.518135490
0.589594170 0.583523640 0.386393620
0.627059160 0.734469980 0.385456140
0.583994830 0.458651810 0.246321380
0.552877450 0.324185680 0.312796980
0.651043470 0.355139350 0.314601760
0.347974310 0.576808570 0.600746570
0.279880650 0.518214960 0.517776220
0.432711770 0.592488070 0.508493450
0.432822200 0.608866100 0.326553060
0.539360290 0.619055670 0.380906690
0.590397510 0.518912340 0.319197430
0.572234640 0.749296390 0.373881060
0.654919030 0.783758700 0.315605590
0.209728460 0.444713540 0.593187420
0.204231070 0.398380120 0.407800620
0.136843410 0.475467550 0.720727410
0.596490940 0.380497840 0.289312990
0.692147410 0.401284440 0.263440680
0.528865720 0.281004640 0.225922330
0.348088670 0.510954320 0.361751390
0.342479210 0.595040580 0.397051880
0.377824450 0.595224140 0.591145840
0.345032100 0.396261640 0.510100800
0.338042460 0.421045860 0.623147510
0.390088750 0.433627270 0.569414250
0.487093680 0.486905450 0.391824210
0.441409700 0.453033130 0.331975890
0.444873710 0.441740160 0.449475380
0.463436940 0.607140530 0.514754950
0.464763500 0.611764480 0.315184690
0.227693070 0.567008180 0.639283730
0.200556810 0.550942910 0.487370450
0.180559340 0.363323100 0.714912210
0.218812390 0.465607790 0.766668610
0.253595100 0.340494630 0.523948290
0.172711770 0.332311490 0.544713840
0.231217080 0.412852300 0.371626040
0.176191780 0.421586360 0.385489360
0.136065680 0.525038840 0.735798560
0.108800680 0.461709760 0.687223450
0.666121160 0.627639450 0.367716350
0.631977330 0.646767040 0.275285510
0.541573060 0.668134030 0.375979430
0.632792200 0.524935550 0.503926470
0.574580350 0.515954500 0.521567100
0.601593880 0.592024700 0.550836610
0.639962610 0.804291570 0.520819070
0.680815440 0.740118790 0.512018880
0.626242970 0.720960040 0.550399040
0.561792950 0.795150140 0.371032260
0.672755850 0.819527950 0.340710400
0.536341160 0.456677200 0.217600080
0.613201720 0.474652710 0.168815190
0.572837890 0.273496780 0.374011070
0.516137410 0.362163950 0.356064210
0.660333290 0.361221390 0.412065830
0.654828390 0.283733440 0.286487850
0.705326300 0.442153200 0.293753660
0.695085940 0.404322700 0.196085240
0.506800400 0.304404660 0.184938080
0.546390200 0.245657270 0.192016220
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.35810895 0.54670393 0.41402468
0.35376837 0.43484141 0.55944617
0.45099975 0.47732916 0.39496680
0.63273104 0.64596622 0.34893016
0.60068516 0.55150174 0.50123048
0.64522242 0.75150721 0.50262845
0.33475631 0.52004799 0.52477661
0.41972129 0.55754326 0.40966118
0.22938124 0.52271853 0.55905696
0.18725980 0.43642594 0.70058335
0.21028410 0.37703148 0.51813549
0.58959417 0.58352364 0.38639362
0.62705916 0.73446998 0.38545614
0.58399483 0.45865181 0.24632138
0.55287745 0.32418568 0.31279698
0.65104347 0.35513935 0.31460176
0.34797431 0.57680857 0.60074657
0.27988065 0.51821496 0.51777622
0.43271177 0.59248807 0.50849345
0.43282220 0.60886610 0.32655306
0.53936029 0.61905567 0.38090669
0.59039751 0.51891234 0.31919743
0.57223464 0.74929639 0.37388106
0.65491903 0.78375870 0.31560559
0.20972846 0.44471354 0.59318742
0.20423107 0.39838012 0.40780062
0.13684341 0.47546755 0.72072741
0.59649094 0.38049784 0.28931299
0.69214741 0.40128444 0.26344068
0.52886572 0.28100464 0.22592233
0.34808867 0.51095432 0.36175139
0.34247921 0.59504058 0.39705188
0.37782445 0.59522414 0.59114584
0.34503210 0.39626164 0.51010080
0.33804246 0.42104586 0.62314751
0.39008875 0.43362727 0.56941425
0.48709368 0.48690545 0.39182421
0.44140970 0.45303313 0.33197589
0.44487371 0.44174016 0.44947538
0.46343694 0.60714053 0.51475495
0.46476350 0.61176448 0.31518469
0.22769307 0.56700818 0.63928373
0.20055681 0.55094291 0.48737045
0.18055934 0.36332310 0.71491221
0.21881239 0.46560779 0.76666861
0.25359510 0.34049463 0.52394829
0.17271177 0.33231149 0.54471384
0.23121708 0.41285230 0.37162604
0.17619178 0.42158636 0.38548936
0.13606568 0.52503884 0.73579856
0.10880068 0.46170976 0.68722345
0.66612116 0.62763945 0.36771635
0.63197733 0.64676704 0.27528551
0.54157306 0.66813403 0.37597943
0.63279220 0.52493555 0.50392647
0.57458035 0.51595450 0.52156710
0.60159388 0.59202470 0.55083661
0.63996261 0.80429157 0.52081907
0.68081544 0.74011879 0.51201888
0.62624297 0.72096004 0.55039904
0.56179295 0.79515014 0.37103226
0.67275585 0.81952795 0.34071040
0.53634116 0.45667720 0.21760008
0.61320172 0.47465271 0.16881519
0.57283789 0.27349678 0.37401107
0.51613741 0.36216395 0.35606421
0.66033329 0.36122139 0.41206583
0.65482839 0.28373344 0.28648785
0.70532630 0.44215320 0.29375366
0.69508594 0.40432270 0.19608524
0.50680040 0.30440466 0.18493808
0.54639020 0.24565727 0.19201622
position of ions in cartesian coordinates (Angst):
10.74326850 10.93407860 6.21037020
10.61305110 8.69682820 8.39169255
13.52999250 9.54658320 5.92450200
18.98193120 12.91932440 5.23395240
18.02055480 11.03003480 7.51845720
19.35667260 15.03014420 7.53942675
10.04268930 10.40095980 7.87164915
12.59163870 11.15086520 6.14491770
6.88143720 10.45437060 8.38585440
5.61779400 8.72851880 10.50875025
6.30852300 7.54062960 7.77203235
17.68782510 11.67047280 5.79590430
18.81177480 14.68939960 5.78184210
17.51984490 9.17303620 3.69482070
16.58632350 6.48371360 4.69195470
19.53130410 7.10278700 4.71902640
10.43922930 11.53617140 9.01119855
8.39641950 10.36429920 7.76664330
12.98135310 11.84976140 7.62740175
12.98466600 12.17732200 4.89829590
16.18080870 12.38111340 5.71360035
17.71192530 10.37824680 4.78796145
17.16703920 14.98592780 5.60821590
19.64757090 15.67517400 4.73408385
6.29185380 8.89427080 8.89781130
6.12693210 7.96760240 6.11700930
4.10530230 9.50935100 10.81091115
17.89472820 7.60995680 4.33969485
20.76442230 8.02568880 3.95161020
15.86597160 5.62009280 3.38883495
10.44266010 10.21908640 5.42627085
10.27437630 11.90081160 5.95577820
11.33473350 11.90448280 8.86718760
10.35096300 7.92523280 7.65151200
10.14127380 8.42091720 9.34721265
11.70266250 8.67254540 8.54121375
14.61281040 9.73810900 5.87736315
13.24229100 9.06066260 4.97963835
13.34621130 8.83480320 6.74213070
13.90310820 12.14281060 7.72132425
13.94290500 12.23528960 4.72777035
6.83079210 11.34016360 9.58925595
6.01670430 11.01885820 7.31055675
5.41678020 7.26646200 10.72368315
6.56437170 9.31215580 11.50002915
7.60785300 6.80989260 7.85922435
5.18135310 6.64622980 8.17070760
6.93651240 8.25704600 5.57439060
5.28575340 8.43172720 5.78234040
4.08197040 10.50077680 11.03697840
3.26402040 9.23419520 10.30835175
19.98363480 12.55278900 5.51574525
18.95931990 12.93534080 4.12928265
16.24719180 13.36268060 5.63969145
18.98376600 10.49871100 7.55889705
17.23741050 10.31909000 7.82350650
18.04781640 11.84049400 8.26254915
19.19887830 16.08583140 7.81228605
20.42446320 14.80237580 7.68028320
18.78728910 14.41920080 8.25598560
16.85378850 15.90300280 5.56548390
20.18267550 16.39055900 5.11065600
16.09023480 9.13354400 3.26400120
18.39605160 9.49305420 2.53222785
17.18513670 5.46993560 5.61016605
15.48412230 7.24327900 5.34096315
19.80999870 7.22442780 6.18098745
19.64485170 5.67466880 4.29731775
21.15978900 8.84306400 4.40630490
20.85257820 8.08645400 2.94127860
15.20401200 6.08809320 2.77407120
16.39170600 4.91314540 2.88024330
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1508468. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2396
Maximum index for augmentation-charges 4250 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1509610E+04 (-0.4351626E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -20919.11721705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80044593
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00082230
eigenvalues EBANDS = -1041.82495683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.61042939 eV
energy without entropy = 1509.61125168 energy(sigma->0) = 1509.61070348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1256626E+04 (-0.1178879E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -20919.11721705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80044593
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04036207
eigenvalues EBANDS = -2298.49236729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.98420328 eV
energy without entropy = 252.94384121 energy(sigma->0) = 252.97074926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6081907E+03 (-0.6043513E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -20919.11721705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80044593
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01955458
eigenvalues EBANDS = -2906.66221082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.20644773 eV
energy without entropy = -355.22600231 energy(sigma->0) = -355.21296592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7807353E+02 (-0.7774882E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -20919.11721705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80044593
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03381054
eigenvalues EBANDS = -2984.74999809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.27997904 eV
energy without entropy = -433.31378958 energy(sigma->0) = -433.29124922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1839080E+01 (-0.1836055E+01)
number of electron 183.9999981 magnetization
augmentation part 8.2899957 magnetization
Broyden mixing:
rms(total) = 0.42616E+01 rms(broyden)= 0.42591E+01
rms(prec ) = 0.44213E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -20919.11721705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80044593
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03426030
eigenvalues EBANDS = -2986.58952774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.11905894 eV
energy without entropy = -435.15331924 energy(sigma->0) = -435.13047904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4591937E+02 (-0.1491635E+02)
number of electron 183.9999984 magnetization
augmentation part 6.4045914 magnetization
Broyden mixing:
rms(total) = 0.20826E+01 rms(broyden)= 0.20818E+01
rms(prec ) = 0.21202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21345.54468034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.13150102
PAW double counting = 10128.74291932 -9983.25263227
entropy T*S EENTRO = 0.04392492
eigenvalues EBANDS = -2534.46545048
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.19968478 eV
energy without entropy = -389.24360970 energy(sigma->0) = -389.21432642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3457818E+01 (-0.1254806E+01)
number of electron 183.9999986 magnetization
augmentation part 6.1093082 magnetization
Broyden mixing:
rms(total) = 0.10379E+01 rms(broyden)= 0.10376E+01
rms(prec ) = 0.10627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
1.2887 1.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21485.69433467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.33918694
PAW double counting = 15050.45762340 -14905.69850809
entropy T*S EENTRO = 0.04899677
eigenvalues EBANDS = -2398.33956388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74186649 eV
energy without entropy = -385.79086326 energy(sigma->0) = -385.75819875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1411676E+01 (-0.2348195E+00)
number of electron 183.9999984 magnetization
augmentation part 6.2048668 magnetization
Broyden mixing:
rms(total) = 0.42410E+00 rms(broyden)= 0.42406E+00
rms(prec ) = 0.44245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
2.3018 1.0792 1.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21556.36445066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29764791
PAW double counting = 17257.22918453 -17112.68948574
entropy T*S EENTRO = 0.02038226
eigenvalues EBANDS = -2329.96820194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.33019060 eV
energy without entropy = -384.35057286 energy(sigma->0) = -384.33698469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5696936E+00 (-0.6294099E-01)
number of electron 183.9999984 magnetization
augmentation part 6.1752011 magnetization
Broyden mixing:
rms(total) = 0.96713E-01 rms(broyden)= 0.96605E-01
rms(prec ) = 0.11607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
2.2639 1.0446 1.0446 1.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21639.88436572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59587136
PAW double counting = 18969.06166957 -18824.83291451
entropy T*S EENTRO = 0.03718491
eigenvalues EBANDS = -2249.88267566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.76049702 eV
energy without entropy = -383.79768193 energy(sigma->0) = -383.77289199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.4039265E-01 (-0.3098579E-01)
number of electron 183.9999986 magnetization
augmentation part 6.1649689 magnetization
Broyden mixing:
rms(total) = 0.12091E+00 rms(broyden)= 0.12055E+00
rms(prec ) = 0.13679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
2.2736 1.3143 1.0265 1.0265 0.3532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21661.35553761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09372956
PAW double counting = 18993.71631093 -18849.43001219
entropy T*S EENTRO = 0.04359204
eigenvalues EBANDS = -2228.93292013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72010437 eV
energy without entropy = -383.76369641 energy(sigma->0) = -383.73463505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.2601065E-01 (-0.1429260E-01)
number of electron 183.9999985 magnetization
augmentation part 6.1623168 magnetization
Broyden mixing:
rms(total) = 0.61752E-01 rms(broyden)= 0.61388E-01
rms(prec ) = 0.76888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
2.2442 1.4964 1.0811 1.0811 0.8613 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21665.56078937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18036944
PAW double counting = 19003.22313804 -18858.92318843
entropy T*S EENTRO = 0.04162096
eigenvalues EBANDS = -2224.79997740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69409372 eV
energy without entropy = -383.73571468 energy(sigma->0) = -383.70796737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1699817E-01 (-0.2216868E-02)
number of electron 183.9999985 magnetization
augmentation part 6.1643102 magnetization
Broyden mixing:
rms(total) = 0.41911E-01 rms(broyden)= 0.41857E-01
rms(prec ) = 0.56921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3052
2.4591 2.4591 1.1125 1.1125 0.8297 0.8297 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21679.74772781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42312580
PAW double counting = 19002.55821327 -18858.20543760
entropy T*S EENTRO = 0.04257445
eigenvalues EBANDS = -2210.89257668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67709555 eV
energy without entropy = -383.71967000 energy(sigma->0) = -383.69128703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1261548E-01 (-0.9547247E-02)
number of electron 183.9999985 magnetization
augmentation part 6.1626501 magnetization
Broyden mixing:
rms(total) = 0.76934E-01 rms(broyden)= 0.76703E-01
rms(prec ) = 0.88971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1743
2.4561 2.4561 1.1209 1.1209 0.9408 0.7883 0.3340 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21703.34177051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81093963
PAW double counting = 18978.96756484 -18834.54981476
entropy T*S EENTRO = 0.04626594
eigenvalues EBANDS = -2187.74239824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66448007 eV
energy without entropy = -383.71074601 energy(sigma->0) = -383.67990205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.6903287E-02 (-0.3935233E-02)
number of electron 183.9999985 magnetization
augmentation part 6.1621030 magnetization
Broyden mixing:
rms(total) = 0.24226E-01 rms(broyden)= 0.24037E-01
rms(prec ) = 0.34212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
2.6657 2.6657 1.0506 1.0506 0.9991 0.9991 0.6152 0.3421 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21705.18984600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84332438
PAW double counting = 18979.91283882 -18835.49568645
entropy T*S EENTRO = 0.04449532
eigenvalues EBANDS = -2185.91743590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65757678 eV
energy without entropy = -383.70207211 energy(sigma->0) = -383.67240856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3786247E-02 (-0.4692508E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1598600 magnetization
Broyden mixing:
rms(total) = 0.20094E-01 rms(broyden)= 0.20082E-01
rms(prec ) = 0.27825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
3.0958 2.6024 1.3941 1.3941 1.0561 1.0561 0.9052 0.6262 0.3401 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21715.77093721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99442253
PAW double counting = 18968.82075638 -18824.38978733
entropy T*S EENTRO = 0.04605905
eigenvalues EBANDS = -2175.50660949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66136303 eV
energy without entropy = -383.70742208 energy(sigma->0) = -383.67671604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1270702E-01 (-0.7109815E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1572592 magnetization
Broyden mixing:
rms(total) = 0.13523E-01 rms(broyden)= 0.13443E-01
rms(prec ) = 0.18144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
3.5573 2.5459 1.5478 1.5478 1.0560 1.0560 0.9438 0.9438 0.6687 0.3397
0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21728.55620479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11907741
PAW double counting = 18948.18892883 -18803.75271897
entropy T*S EENTRO = 0.05065137
eigenvalues EBANDS = -2162.86853693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67407005 eV
energy without entropy = -383.72472142 energy(sigma->0) = -383.69095384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8480922E-02 (-0.7610413E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1573956 magnetization
Broyden mixing:
rms(total) = 0.90476E-02 rms(broyden)= 0.90277E-02
rms(prec ) = 0.12512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3491
4.1289 2.4877 2.0174 1.1755 1.1755 1.2051 1.2051 0.7888 0.7888 0.6730
0.3397 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21734.92638301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15511058
PAW double counting = 18937.05363134 -18792.61256524
entropy T*S EENTRO = 0.05464129
eigenvalues EBANDS = -2156.55171897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68255097 eV
energy without entropy = -383.73719227 energy(sigma->0) = -383.70076474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.8176989E-02 (-0.4849340E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1581741 magnetization
Broyden mixing:
rms(total) = 0.13904E-01 rms(broyden)= 0.13879E-01
rms(prec ) = 0.15490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3100
4.3177 2.4623 2.2609 1.0802 1.0802 1.1797 1.0987 0.7437 0.7437 0.8380
0.6819 0.3397 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21739.54344020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17315924
PAW double counting = 18933.71116570 -18789.26760307
entropy T*S EENTRO = 0.05587328
eigenvalues EBANDS = -2151.96461595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69072796 eV
energy without entropy = -383.74660124 energy(sigma->0) = -383.70935239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.5034313E-03 (-0.2459237E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1580799 magnetization
Broyden mixing:
rms(total) = 0.92204E-02 rms(broyden)= 0.91924E-02
rms(prec ) = 0.11136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
4.5943 2.5277 2.3213 1.0104 1.0104 1.2601 1.0741 1.0741 0.9164 0.9164
0.6733 0.2039 0.3398 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21740.43895084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18300906
PAW double counting = 18933.83205971 -18789.38878277
entropy T*S EENTRO = 0.05668259
eigenvalues EBANDS = -2151.07998217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69123139 eV
energy without entropy = -383.74791398 energy(sigma->0) = -383.71012559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.3624216E-02 (-0.6115074E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1577211 magnetization
Broyden mixing:
rms(total) = 0.57627E-02 rms(broyden)= 0.57575E-02
rms(prec ) = 0.75851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3686
5.3114 2.5210 2.5210 1.3650 1.3650 1.0784 0.9972 0.9972 1.0173 1.0173
0.6345 0.5801 0.5801 0.3397 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21741.97203510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18870054
PAW double counting = 18935.31211426 -18790.86897929
entropy T*S EENTRO = 0.05720643
eigenvalues EBANDS = -2149.55659549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69485561 eV
energy without entropy = -383.75206204 energy(sigma->0) = -383.71392442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6620242E-02 (-0.6691944E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1574493 magnetization
Broyden mixing:
rms(total) = 0.48573E-02 rms(broyden)= 0.48485E-02
rms(prec ) = 0.61132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
5.7813 2.7322 2.4663 1.4778 1.4778 1.0603 1.0281 1.0281 0.9268 0.9268
0.6994 0.6994 0.6827 0.3397 0.5334 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21744.19442125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19198818
PAW double counting = 18939.80337430 -18795.35954767
entropy T*S EENTRO = 0.05870438
eigenvalues EBANDS = -2147.34630683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70147585 eV
energy without entropy = -383.76018023 energy(sigma->0) = -383.72104398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.3390985E-02 (-0.7291907E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1575593 magnetization
Broyden mixing:
rms(total) = 0.48829E-02 rms(broyden)= 0.48712E-02
rms(prec ) = 0.60448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3220
5.8126 2.7525 2.4678 1.5021 1.5021 0.9030 0.9030 1.0365 1.0365 1.0353
0.7157 0.7157 0.6961 0.5446 0.3397 0.2039 0.3074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21745.15558124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18770524
PAW double counting = 18940.97843495 -18796.53391528
entropy T*S EENTRO = 0.06012465
eigenvalues EBANDS = -2146.38636820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70486684 eV
energy without entropy = -383.76499148 energy(sigma->0) = -383.72490838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1212162E-03 (-0.2154178E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1574977 magnetization
Broyden mixing:
rms(total) = 0.51748E-02 rms(broyden)= 0.51737E-02
rms(prec ) = 0.62954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
5.8697 2.7541 2.4542 1.4973 1.4973 0.6263 0.9195 0.9195 1.0793 1.0134
1.0134 0.7181 0.7181 0.7104 0.5548 0.3397 0.2039 0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21745.13787602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18803367
PAW double counting = 18941.00972798 -18796.56526533
entropy T*S EENTRO = 0.05994046
eigenvalues EBANDS = -2146.40403942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70474562 eV
energy without entropy = -383.76468608 energy(sigma->0) = -383.72472577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.6357874E-04 (-0.1288479E-05)
number of electron 183.9999985 magnetization
augmentation part 6.1575492 magnetization
Broyden mixing:
rms(total) = 0.53330E-02 rms(broyden)= 0.53325E-02
rms(prec ) = 0.64362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
6.0265 2.3527 2.7832 2.4567 1.7839 1.0394 1.0394 1.2506 1.0620 1.0620
0.9874 0.6747 0.6747 0.6423 0.6746 0.2039 0.3397 0.4108 0.4108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21745.13844388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18774416
PAW double counting = 18940.91551504 -18796.47071321
entropy T*S EENTRO = 0.05965623
eigenvalues EBANDS = -2146.40317343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70468204 eV
energy without entropy = -383.76433827 energy(sigma->0) = -383.72456745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2880281E-03 (-0.5239576E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1576487 magnetization
Broyden mixing:
rms(total) = 0.56355E-02 rms(broyden)= 0.56264E-02
rms(prec ) = 0.65561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
6.1074 3.1754 2.8169 2.4478 1.5871 1.1311 1.1311 1.1641 1.1641 1.0293
1.0293 0.7265 0.7265 0.6376 0.6376 0.6289 0.5925 0.2039 0.3397 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21744.87823888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18557763
PAW double counting = 18941.09785940 -18796.65195620
entropy T*S EENTRO = 0.05738163
eigenvalues EBANDS = -2146.65975062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70439401 eV
energy without entropy = -383.76177564 energy(sigma->0) = -383.72352122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1910051E-03 (-0.4187814E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1577906 magnetization
Broyden mixing:
rms(total) = 0.57863E-02 rms(broyden)= 0.57837E-02
rms(prec ) = 0.65971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
6.1060 3.4740 2.8336 2.4561 1.4121 1.1643 1.1643 1.1763 1.1763 1.0616
1.0616 0.7502 0.7502 0.6170 0.6170 0.6176 0.6176 0.2039 0.3397 0.3364
0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21744.69937368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18317343
PAW double counting = 18940.00876183 -18795.56240654
entropy T*S EENTRO = 0.05645256
eigenvalues EBANDS = -2146.83592565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70458502 eV
energy without entropy = -383.76103758 energy(sigma->0) = -383.72340254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.3329022E-03 (-0.1111685E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1576987 magnetization
Broyden mixing:
rms(total) = 0.60578E-02 rms(broyden)= 0.60565E-02
rms(prec ) = 0.67237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
6.2465 5.5173 3.0749 2.3216 1.5011 1.5011 1.2440 1.2440 1.2011 1.0825
1.0825 0.9886 0.9886 0.7465 0.7465 0.6564 0.6081 0.6081 0.2039 0.5049
0.3398 0.3394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21744.58925869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18238036
PAW double counting = 18939.86176784 -18795.41539440
entropy T*S EENTRO = 0.05592480
eigenvalues EBANDS = -2146.94507086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70491792 eV
energy without entropy = -383.76084272 energy(sigma->0) = -383.72355952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.2864163E-02 (-0.1434756E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1579183 magnetization
Broyden mixing:
rms(total) = 0.11376E-01 rms(broyden)= 0.11371E-01
rms(prec ) = 0.11852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5622
7.5526 6.4092 3.1826 2.2067 1.7452 1.7452 1.2189 1.2189 1.2945 1.0633
1.0633 1.0072 1.0072 0.7755 0.7755 0.6338 0.6338 0.2039 0.5781 0.4706
0.4706 0.3397 0.3353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21744.06096911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17129280
PAW double counting = 18939.71549236 -18795.26646972
entropy T*S EENTRO = 0.05305321
eigenvalues EBANDS = -2147.46491465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70778208 eV
energy without entropy = -383.76083529 energy(sigma->0) = -383.72546648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.1654219E-02 (-0.3543890E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1583371 magnetization
Broyden mixing:
rms(total) = 0.19894E-01 rms(broyden)= 0.19892E-01
rms(prec ) = 0.20771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
6.8524 6.1314 3.2012 2.1917 2.1917 1.3435 1.3435 1.1450 1.1450 1.1411
1.1411 0.9212 0.9212 0.4254 0.7280 0.7280 0.6096 0.6096 0.6566 0.6566
0.2039 0.4975 0.3398 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21743.42481159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16595884
PAW double counting = 18939.57322705 -18795.12224685
entropy T*S EENTRO = 0.05149699
eigenvalues EBANDS = -2148.09779378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70943630 eV
energy without entropy = -383.76093329 energy(sigma->0) = -383.72660196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1884070E-04 (-0.1446825E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1583746 magnetization
Broyden mixing:
rms(total) = 0.16911E-01 rms(broyden)= 0.16910E-01
rms(prec ) = 0.17557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
7.0851 4.8217 3.3842 2.2992 2.2992 1.0012 1.4008 1.4008 1.1328 1.1328
1.1541 1.1541 0.9098 0.9098 0.7250 0.7250 0.6831 0.6831 0.6067 0.6067
0.2039 0.5065 0.3397 0.3460 0.3460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21744.27150437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16958221
PAW double counting = 18940.15928977 -18795.70940968
entropy T*S EENTRO = 0.05264459
eigenvalues EBANDS = -2147.25475301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70941746 eV
energy without entropy = -383.76206205 energy(sigma->0) = -383.72696566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.1361532E-02 (-0.2069878E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1577027 magnetization
Broyden mixing:
rms(total) = 0.10749E-01 rms(broyden)= 0.10746E-01
rms(prec ) = 0.11170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4487
7.4077 4.2985 3.5749 2.2696 2.2696 1.4599 1.5714 1.5714 1.3537 1.3537
1.0499 1.0499 0.9323 0.9323 0.8446 0.7582 0.7582 0.6409 0.6409 0.2039
0.5888 0.5054 0.5054 0.4429 0.3397 0.3426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21744.94914546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17090206
PAW double counting = 18942.20452136 -18797.75606709
entropy T*S EENTRO = 0.05426563
eigenvalues EBANDS = -2146.57998853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71077899 eV
energy without entropy = -383.76504462 energy(sigma->0) = -383.72886754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1085297E-02 (-0.7921741E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1573600 magnetization
Broyden mixing:
rms(total) = 0.68559E-02 rms(broyden)= 0.68543E-02
rms(prec ) = 0.72531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4101
7.4198 3.7712 2.4660 2.4660 2.3783 2.3783 1.5955 1.5955 1.3348 1.3348
0.9696 0.9696 1.0396 1.0396 0.8854 0.7875 0.7875 0.6774 0.6774 0.6602
0.2039 0.5069 0.5069 0.5162 0.4225 0.3397 0.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21745.21610445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17121338
PAW double counting = 18942.97101061 -18798.52330057
entropy T*S EENTRO = 0.05496192
eigenvalues EBANDS = -2146.31437822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71186429 eV
energy without entropy = -383.76682621 energy(sigma->0) = -383.73018493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3949364E-03 (-0.7885013E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1572185 magnetization
Broyden mixing:
rms(total) = 0.48848E-02 rms(broyden)= 0.48740E-02
rms(prec ) = 0.54557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
7.6571 3.7497 2.3791 2.3791 2.4384 2.4384 1.4620 1.4620 1.4043 1.4043
1.1086 1.1086 0.9825 0.9825 0.9411 0.8787 0.8787 0.7382 0.7382 0.6496
0.6496 0.2039 0.5405 0.4942 0.4942 0.4280 0.3397 0.3432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21745.70754087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17223554
PAW double counting = 18943.26411773 -18798.81761302
entropy T*S EENTRO = 0.05777938
eigenvalues EBANDS = -2145.82597101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71225923 eV
energy without entropy = -383.77003860 energy(sigma->0) = -383.73151902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) : 0.2002379E-04 (-0.9222080E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1573299 magnetization
Broyden mixing:
rms(total) = 0.53380E-02 rms(broyden)= 0.53254E-02
rms(prec ) = 0.60547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
7.6837 3.7511 2.3539 2.3539 2.4560 2.4560 1.4742 1.4742 1.4300 1.4300
1.1101 1.1101 0.9225 0.9225 0.9633 0.9108 0.9108 0.7324 0.7324 0.6469
0.6469 0.5412 0.4931 0.4931 0.2039 0.4220 0.3397 0.3434 0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21746.14266997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17354870
PAW double counting = 18943.05137092 -18798.60526630
entropy T*S EENTRO = 0.06011533
eigenvalues EBANDS = -2145.39407092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71223920 eV
energy without entropy = -383.77235453 energy(sigma->0) = -383.73227765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2364384E-04 (-0.3176201E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1573129 magnetization
Broyden mixing:
rms(total) = 0.64661E-02 rms(broyden)= 0.64636E-02
rms(prec ) = 0.71691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
7.7090 3.7974 2.3538 2.3538 2.4699 2.4699 1.5180 1.5180 1.3971 1.3971
1.1261 1.1261 0.9092 0.9092 0.9838 0.9159 0.9159 0.2817 0.7425 0.7425
0.6452 0.6452 0.2039 0.5404 0.4883 0.4883 0.4165 0.3397 0.3422 0.3614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21746.26331320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17409032
PAW double counting = 18943.20276858 -18798.75687010
entropy T*S EENTRO = 0.06078211
eigenvalues EBANDS = -2145.27440632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71221556 eV
energy without entropy = -383.77299767 energy(sigma->0) = -383.73247626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1482284E-03 (-0.2346680E-05)
number of electron 183.9999985 magnetization
augmentation part 6.1571847 magnetization
Broyden mixing:
rms(total) = 0.62879E-02 rms(broyden)= 0.62876E-02
rms(prec ) = 0.69018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
7.6949 3.8167 2.3158 2.3158 2.4848 2.4848 1.5697 1.5697 1.3872 1.3872
0.6575 1.1215 1.1215 0.9973 0.9282 0.9282 0.9274 0.9274 0.7416 0.7416
0.6381 0.6381 0.2039 0.5419 0.4988 0.4988 0.4093 0.3397 0.3437 0.3446
0.3446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21746.16186163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17343265
PAW double counting = 18943.09329375 -18798.64725988
entropy T*S EENTRO = 0.06021180
eigenvalues EBANDS = -2145.37491352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71236379 eV
energy without entropy = -383.77257559 energy(sigma->0) = -383.73243439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1756898E-03 (-0.3575843E-05)
number of electron 183.9999985 magnetization
augmentation part 6.1571733 magnetization
Broyden mixing:
rms(total) = 0.60219E-02 rms(broyden)= 0.60209E-02
rms(prec ) = 0.65508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
7.6673 3.7784 2.4926 2.4926 1.9925 1.7830 1.7830 1.7497 1.7497 1.3919
1.3919 1.1172 1.1172 0.9888 0.9483 0.9483 0.9475 0.9475 0.7369 0.7369
0.6500 0.6500 0.5190 0.5190 0.2039 0.5368 0.4868 0.4868 0.4230 0.4230
0.3397 0.3432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21746.02146931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17266553
PAW double counting = 18942.66891516 -18798.22258176
entropy T*S EENTRO = 0.05943716
eigenvalues EBANDS = -2145.51423930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71253948 eV
energy without entropy = -383.77197664 energy(sigma->0) = -383.73235186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.2226092E-03 (-0.6146388E-05)
number of electron 183.9999985 magnetization
augmentation part 6.1571294 magnetization
Broyden mixing:
rms(total) = 0.59331E-02 rms(broyden)= 0.59308E-02
rms(prec ) = 0.63683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
7.6396 3.5513 3.7958 2.5000 2.5000 1.5499 1.5499 1.8053 1.8053 1.4393
1.4393 1.1081 1.1081 0.9866 0.9866 0.9898 0.8728 0.8728 0.7586 0.7586
0.7520 0.7520 0.6406 0.6406 0.2039 0.5422 0.5033 0.5033 0.4579 0.4579
0.4114 0.3397 0.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21745.81569294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17193395
PAW double counting = 18941.88343028 -18797.43684034
entropy T*S EENTRO = 0.05836222
eigenvalues EBANDS = -2145.71868830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71276209 eV
energy without entropy = -383.77112431 energy(sigma->0) = -383.73221616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.1929776E-03 (-0.1299846E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1571753 magnetization
Broyden mixing:
rms(total) = 0.55533E-02 rms(broyden)= 0.55508E-02
rms(prec ) = 0.59277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3297
7.6395 3.8351 3.7899 2.5042 2.5042 1.5390 1.5390 1.8156 1.8156 1.4462
1.4462 1.1055 1.1055 0.9747 0.9747 0.8176 0.8176 0.9955 0.8698 0.8698
0.7575 0.7575 0.6442 0.6442 0.2039 0.5386 0.5026 0.5026 0.4340 0.4340
0.4100 0.3397 0.3434 0.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21745.58679095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17079999
PAW double counting = 18941.46116403 -18797.01426910
entropy T*S EENTRO = 0.05721323
eigenvalues EBANDS = -2145.94580530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71295506 eV
energy without entropy = -383.77016829 energy(sigma->0) = -383.73202614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.9208235E-04 (-0.1083522E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1572299 magnetization
Broyden mixing:
rms(total) = 0.48125E-02 rms(broyden)= 0.48116E-02
rms(prec ) = 0.52162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
7.6391 3.8752 3.7893 2.5028 2.5028 1.5384 1.5384 1.8167 1.8167 1.4475
1.4475 1.1056 1.1056 0.9728 0.9728 0.9935 0.8162 0.8162 0.8709 0.8709
0.7564 0.7564 0.6436 0.6436 0.5393 0.4989 0.4989 0.2039 0.4410 0.4410
0.4110 0.3397 0.3433 0.1922 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21745.49259510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17049701
PAW double counting = 18941.33885140 -18796.89188854
entropy T*S EENTRO = 0.05674603
eigenvalues EBANDS = -2146.03939099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71304715 eV
energy without entropy = -383.76979318 energy(sigma->0) = -383.73196249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7082205E-04 (-0.5741764E-06)
number of electron 183.9999985 magnetization
augmentation part 6.1572103 magnetization
Broyden mixing:
rms(total) = 0.48435E-02 rms(broyden)= 0.48432E-02
rms(prec ) = 0.52266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4138
7.6710 6.1599 4.0081 2.5365 2.5365 1.4654 1.4654 1.9312 1.9312 1.4203
1.4203 1.4301 1.4301 1.1186 1.1186 1.0170 1.0170 0.9957 0.8682 0.8682
0.6905 0.6905 0.7434 0.7434 0.2039 0.6469 0.6469 0.5474 0.5474 0.4507
0.4507 0.5216 0.5077 0.3397 0.3433 0.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21745.42880460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17027424
PAW double counting = 18941.25906562 -18796.81214271
entropy T*S EENTRO = 0.05644962
eigenvalues EBANDS = -2146.10269317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71311797 eV
energy without entropy = -383.76956759 energy(sigma->0) = -383.73193451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.6307687E-03 (-0.3954042E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1571229 magnetization
Broyden mixing:
rms(total) = 0.56124E-02 rms(broyden)= 0.56054E-02
rms(prec ) = 0.59484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
7.8253 7.6452 4.1628 2.5788 2.5788 1.4472 1.4472 1.9420 1.9420 1.7131
1.7131 1.4236 1.4236 1.1538 1.1538 1.0315 0.9483 0.9483 0.8971 0.8971
0.7265 0.7265 0.7521 0.7521 0.2039 0.6361 0.6361 0.5388 0.5388 0.4546
0.4546 0.5360 0.4933 0.4933 0.3397 0.3433 0.4125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21744.78244505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16802079
PAW double counting = 18940.69319040 -18796.24629460
entropy T*S EENTRO = 0.05379825
eigenvalues EBANDS = -2146.74475157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71374874 eV
energy without entropy = -383.76754699 energy(sigma->0) = -383.73168149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6516398E-03 (-0.9601949E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1570572 magnetization
Broyden mixing:
rms(total) = 0.74834E-02 rms(broyden)= 0.74809E-02
rms(prec ) = 0.80349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
7.8246 7.7788 4.1574 2.5848 2.5848 1.4456 1.4456 1.9368 1.9368 1.7722
1.7722 1.4346 1.4346 1.1548 1.1548 1.0301 0.9224 0.9224 0.9137 0.9137
0.7174 0.7174 0.7532 0.7532 0.6383 0.6383 0.2039 0.5373 0.5373 0.5339
0.4538 0.4538 0.4683 0.4683 0.4114 0.3397 0.3433 0.1405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21744.18959099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16593014
PAW double counting = 18940.34436898 -18795.89761272
entropy T*S EENTRO = 0.05221036
eigenvalues EBANDS = -2147.33443919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71440038 eV
energy without entropy = -383.76661074 energy(sigma->0) = -383.73180383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2402206E-03 (-0.6228721E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1572490 magnetization
Broyden mixing:
rms(total) = 0.71508E-02 rms(broyden)= 0.71500E-02
rms(prec ) = 0.78882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3949
7.8222 7.6248 4.1851 2.5864 2.5864 1.4471 1.4471 1.9345 1.9345 1.7004
1.7004 1.4323 1.4323 1.1447 1.1447 1.0225 0.9273 0.9273 0.9223 0.9223
0.2590 0.7065 0.7065 0.7554 0.7554 0.6438 0.6438 0.2039 0.5463 0.5463
0.5305 0.4571 0.4571 0.3397 0.3433 0.4229 0.4229 0.4085 0.4085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21744.03365432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16544060
PAW double counting = 18940.37514833 -18795.92846223
entropy T*S EENTRO = 0.05193035
eigenvalues EBANDS = -2147.48977637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71464060 eV
energy without entropy = -383.76657095 energy(sigma->0) = -383.73195071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1073489E-04 (-0.3853875E-05)
number of electron 183.9999985 magnetization
augmentation part 6.1573303 magnetization
Broyden mixing:
rms(total) = 0.67861E-02 rms(broyden)= 0.67859E-02
rms(prec ) = 0.75340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
7.8331 7.7889 4.2114 2.5860 2.5860 1.4459 1.4459 1.9039 1.9039 1.6896
1.6896 1.4847 1.4847 1.1428 1.1428 1.0246 0.9573 0.9573 0.8789 0.8789
0.7350 0.7350 0.3296 0.3296 0.7653 0.7653 0.6494 0.6494 0.2039 0.5455
0.5455 0.5245 0.4584 0.4584 0.3397 0.3433 0.4503 0.4224 0.4261 0.4261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21744.05786245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16554549
PAW double counting = 18940.36417099 -18795.91743526
entropy T*S EENTRO = 0.05196740
eigenvalues EBANDS = -2147.46574907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71462986 eV
energy without entropy = -383.76659726 energy(sigma->0) = -383.73195233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1120206E-03 (-0.5670080E-06)
number of electron 183.9999985 magnetization
augmentation part 6.1573126 magnetization
Broyden mixing:
rms(total) = 0.70589E-02 rms(broyden)= 0.70589E-02
rms(prec ) = 0.78357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
8.0806 7.8174 4.1915 2.5734 2.5734 1.4433 1.4433 1.9661 1.9661 1.6405
1.6405 1.4830 1.4830 0.6167 0.6167 1.1443 1.1443 1.0127 0.9674 0.9674
0.7584 0.7584 0.8743 0.8743 0.7664 0.7664 0.6496 0.6496 0.2039 0.5481
0.5481 0.5272 0.4622 0.4622 0.4104 0.4104 0.4272 0.4272 0.3397 0.3433
0.3976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21743.96803542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16530242
PAW double counting = 18940.27016947 -18795.82342277
entropy T*S EENTRO = 0.05181882
eigenvalues EBANDS = -2147.55530745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71474188 eV
energy without entropy = -383.76656070 energy(sigma->0) = -383.73201482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1385241E-03 (-0.2955236E-05)
number of electron 183.9999985 magnetization
augmentation part 6.1573328 magnetization
Broyden mixing:
rms(total) = 0.75357E-02 rms(broyden)= 0.75357E-02
rms(prec ) = 0.83769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
7.7947 7.8238 4.2022 2.5688 2.5688 1.4437 1.4437 1.9885 1.9885 1.6573
1.6573 1.0780 1.5103 1.5103 1.1489 1.1489 0.9772 0.9772 1.0083 0.7924
0.7924 0.5422 0.5422 0.8700 0.8700 0.7712 0.7712 0.2039 0.6495 0.6495
0.5466 0.5466 0.4725 0.4725 0.5342 0.4548 0.4548 0.3397 0.3433 0.4162
0.4550 0.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21743.84809999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16502579
PAW double counting = 18940.05229745 -18795.60544397
entropy T*S EENTRO = 0.05162860
eigenvalues EBANDS = -2147.67502133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71488041 eV
energy without entropy = -383.76650900 energy(sigma->0) = -383.73208994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) : 0.1919034E-03 (-0.3895658E-05)
number of electron 183.9999985 magnetization
augmentation part 6.1573553 magnetization
Broyden mixing:
rms(total) = 0.68618E-02 rms(broyden)= 0.68618E-02
rms(prec ) = 0.76237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
7.8978 5.1415 5.1415 4.3738 2.4852 2.4852 2.2045 2.2045 1.4319 1.4319
1.5941 1.5941 1.3885 1.3885 1.1578 1.1225 1.1225 1.0460 1.0460 0.8823
0.8823 0.8872 0.8872 0.6125 0.6125 0.7634 0.7634 0.2039 0.5591 0.5591
0.6143 0.6143 0.5454 0.5454 0.5593 0.5593 0.4567 0.4567 0.5260 0.3397
0.3433 0.4220 0.4220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21744.05875213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16551703
PAW double counting = 18940.52445148 -18796.07795735
entropy T*S EENTRO = 0.05197772
eigenvalues EBANDS = -2147.46465829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71468850 eV
energy without entropy = -383.76666622 energy(sigma->0) = -383.73201441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) : 0.7723967E-03 (-0.1014233E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1574494 magnetization
Broyden mixing:
rms(total) = 0.48646E-02 rms(broyden)= 0.48582E-02
rms(prec ) = 0.54089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
7.9612 5.6146 5.6146 4.4231 2.4748 2.4748 2.2450 2.2450 1.4314 1.4314
1.5622 1.5622 1.3480 1.3480 1.2713 1.0770 1.0770 1.0378 1.0378 0.8932
0.8932 0.8860 0.8860 0.6289 0.6289 0.7448 0.7448 0.2039 0.6050 0.6050
0.6136 0.6136 0.5429 0.5429 0.5616 0.5378 0.5378 0.4573 0.4573 0.3397
0.3433 0.4162 0.4193 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21745.09087147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16818695
PAW double counting = 18942.35674537 -18797.91143710
entropy T*S EENTRO = 0.05480223
eigenvalues EBANDS = -2146.43607512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71391611 eV
energy without entropy = -383.76871833 energy(sigma->0) = -383.73218352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.2510221E-03 (-0.1407079E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1573862 magnetization
Broyden mixing:
rms(total) = 0.41750E-02 rms(broyden)= 0.41659E-02
rms(prec ) = 0.46591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
8.0318 4.9011 4.9011 4.5486 1.7601 1.7601 2.2973 2.2973 1.9691 1.9691
1.4627 1.4627 1.3102 1.3102 0.6427 0.6427 0.9043 0.9043 0.8272 0.8272
0.8129 0.8129 0.5409 0.5409 0.2197 0.4258 0.4258 0.6284 0.6284 0.2908
0.3494 0.5339 0.5339 0.4467 0.4467 0.6192 0.6192 0.5853 0.4784 0.5083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21745.61084077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16969622
PAW double counting = 18942.96186116 -18798.51679385
entropy T*S EENTRO = 0.05696082
eigenvalues EBANDS = -2145.91928169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71366509 eV
energy without entropy = -383.77062590 energy(sigma->0) = -383.73265202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) : 0.4332474E-03 (-0.4211409E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1575471 magnetization
Broyden mixing:
rms(total) = 0.59788E-02 rms(broyden)= 0.59632E-02
rms(prec ) = 0.66452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3542
8.0376 5.4821 4.5635 3.5159 3.5159 2.3134 2.3134 1.0921 1.9380 1.9380
1.4582 1.4582 1.3093 1.3093 0.6453 0.6453 0.9042 0.9042 0.8215 0.8215
0.8174 0.8174 0.0897 0.5447 0.5447 0.6289 0.6289 0.2462 0.2462 0.4428
0.4428 0.5200 0.5200 0.3485 0.6281 0.6281 0.4399 0.4399 0.5617 0.4815
0.5177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21746.17485377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17088705
PAW double counting = 18943.49803949 -18799.05325269
entropy T*S EENTRO = 0.05983885
eigenvalues EBANDS = -2145.35862380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71323184 eV
energy without entropy = -383.77307069 energy(sigma->0) = -383.73317812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4825548E-04 (-0.5135647E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1572597 magnetization
Broyden mixing:
rms(total) = 0.53808E-02 rms(broyden)= 0.53793E-02
rms(prec ) = 0.60165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
8.0391 5.6039 4.5513 3.4471 3.4471 2.3351 2.3351 1.1114 1.9162 1.9162
1.4487 1.4487 1.3078 1.3078 0.6478 0.6478 0.8870 0.8870 0.0264 0.8177
0.8177 0.5175 0.5175 0.8317 0.8317 0.2082 0.2082 0.6343 0.6343 0.4668
0.4668 0.5221 0.5221 0.2900 0.3489 0.6265 0.6265 0.4417 0.4417 0.5678
0.4764 0.5238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21746.15156561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17084074
PAW double counting = 18943.47463584 -18799.02983937
entropy T*S EENTRO = 0.05971420
eigenvalues EBANDS = -2145.38179895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71328009 eV
energy without entropy = -383.77299430 energy(sigma->0) = -383.73318483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3913512E-04 (-0.6358101E-06)
number of electron 183.9999985 magnetization
augmentation part 6.1572169 magnetization
Broyden mixing:
rms(total) = 0.51853E-02 rms(broyden)= 0.51851E-02
rms(prec ) = 0.57809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
7.7187 8.0443 4.5405 3.5077 3.5077 2.3735 2.3735 1.8921 1.8921 1.4919
1.4919 0.5155 0.5155 1.3200 1.3200 0.6595 0.6595 0.8797 0.8797 0.0572
0.8225 0.8225 0.6083 0.6083 0.8333 0.8333 0.2509 0.2509 0.2700 0.4773
0.4773 0.6308 0.6308 0.3448 0.5362 0.5362 0.4508 0.4508 0.6009 0.6009
0.5463 0.5235 0.5235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21746.09558670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17068210
PAW double counting = 18943.26207317 -18798.81718811
entropy T*S EENTRO = 0.05939724
eigenvalues EBANDS = -2145.43742997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71331923 eV
energy without entropy = -383.77271647 energy(sigma->0) = -383.73311831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1999792E-03 (-0.5487074E-05)
number of electron 183.9999985 magnetization
augmentation part 6.1571201 magnetization
Broyden mixing:
rms(total) = 0.48592E-02 rms(broyden)= 0.48556E-02
rms(prec ) = 0.52917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
8.2121 8.0188 4.5419 3.1814 3.1814 2.3001 2.3001 2.0343 2.0343 1.4828
1.4828 0.7669 0.7669 1.3207 1.3207 0.6652 0.6652 0.8893 0.8893 0.0507
0.6325 0.6325 0.8266 0.8266 0.8224 0.8224 0.1740 0.2159 0.6315 0.6315
0.5123 0.5123 0.5327 0.5327 0.3238 0.3238 0.3561 0.4455 0.4455 0.5961
0.5961 0.5404 0.5404 0.5069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21745.82747822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17026019
PAW double counting = 18943.27514466 -18798.83041374
entropy T*S EENTRO = 0.05803321
eigenvalues EBANDS = -2145.70379835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71351921 eV
energy without entropy = -383.77155241 energy(sigma->0) = -383.73286361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.2188494E-03 (-0.1860389E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1569812 magnetization
Broyden mixing:
rms(total) = 0.51214E-02 rms(broyden)= 0.51165E-02
rms(prec ) = 0.54543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
13.8684 6.7422 3.1119 2.2434 2.2434 2.3305 2.3305 0.5620 0.5620 1.3715
1.3715 1.2631 1.2631 0.8537 0.8537 1.0879 1.0879 0.0738 0.8787 0.8787
0.5881 0.5881 0.1923 0.1923 0.6052 0.6052 0.7306 0.6808 0.6808 0.5971
0.5971 0.4796 0.4796 0.2705 0.3697 0.3697 0.6470 0.5205 0.5205 0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21745.49990326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16964146
PAW double counting = 18943.31722019 -18798.87266112
entropy T*S EENTRO = 0.05644836
eigenvalues EBANDS = -2146.02921674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71373806 eV
energy without entropy = -383.77018642 energy(sigma->0) = -383.73255418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 275
total energy-change (2. order) : 0.6039159E-04 (-0.1153936E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1571542 magnetization
Broyden mixing:
rms(total) = 0.43150E-02 rms(broyden)= 0.43146E-02
rms(prec ) = 0.47582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3506
13.9062 6.7474 3.1238 2.2074 2.2074 2.2983 2.2983 1.2862 1.2862 1.3372
1.3372 0.5505 0.5505 0.8226 0.8226 1.1001 1.1001 0.9065 0.9065 0.0763
0.5834 0.5834 0.6394 0.6394 0.7673 0.7673 0.5832 0.5832 0.1798 0.1798
0.4726 0.4726 0.3749 0.3749 0.2996 0.2996 0.6050 0.6050 0.5199 0.5199
0.4551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21745.66071281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17045438
PAW double counting = 18943.59513314 -18799.15054456
entropy T*S EENTRO = 0.05704604
eigenvalues EBANDS = -2145.86978689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71367767 eV
energy without entropy = -383.77072370 energy(sigma->0) = -383.73269301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.2248188E-04 (-0.9796257E-06)
number of electron 183.9999985 magnetization
augmentation part 6.1571310 magnetization
Broyden mixing:
rms(total) = 0.43214E-02 rms(broyden)= 0.43213E-02
rms(prec ) = 0.47725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3317
13.9159 6.8307 3.1131 2.2138 2.2138 2.2873 2.2873 1.3447 1.3447 0.5568
0.5568 1.3020 1.3020 0.8290 0.8290 1.1120 1.1120 0.5760 0.5760 0.0815
0.8364 0.8364 0.1812 0.1812 0.5816 0.5816 0.7182 0.7182 0.6612 0.6612
0.6012 0.6012 0.5001 0.5001 0.4833 0.4833 0.2576 0.3479 0.3479 0.5072
0.5072 0.4552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21745.69635362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17061403
PAW double counting = 18943.64528387 -18799.20071130
entropy T*S EENTRO = 0.05721567
eigenvalues EBANDS = -2145.83443687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71365518 eV
energy without entropy = -383.77087085 energy(sigma->0) = -383.73272707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2356604E-05 (-0.2819471E-06)
number of electron 183.9999985 magnetization
augmentation part 6.1571310 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15400.90302744
-Hartree energ DENC = -21745.69069964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17064219
PAW double counting = 18943.62537590 -18799.18078558
entropy T*S EENTRO = 0.05717739
eigenvalues EBANDS = -2145.84010084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71365754 eV
energy without entropy = -383.77083493 energy(sigma->0) = -383.73271667
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.2764 2 -57.2903 3 -57.4160 4 -57.9081 5 -57.8181
6 -58.2433 7 -92.9433 8 -92.9924 9 -93.2106 10 -93.0218
11 -92.9977 12 -93.5169 13 -93.8093 14 -93.3330 15 -93.0217
16 -93.0195 17 -79.2190 18 -79.7641 19 -79.9306 20 -79.5665
21 -79.9725 22 -80.0570 23 -80.7618 24 -80.4977 25 -72.2010
26 -72.4003 27 -72.5564 28 -72.0884 29 -72.4391 30 -72.5169
31 -41.3867 32 -41.3031 33 -43.3289 34 -41.1128 35 -41.0797
36 -41.1385 37 -41.2394 38 -41.2218 39 -41.2198 40 -44.2531
41 -43.7919 42 -39.9712 43 -39.8869 44 -40.0367 45 -40.0225
46 -39.9536 47 -40.0114 48 -43.0974 49 -43.1126 50 -43.2243
51 -43.2352 52 -42.0045 53 -41.9280 54 -43.8569 55 -41.6105
56 -41.5787 57 -41.6542 58 -42.0591 59 -42.0292 60 -42.0055
61 -45.0753 62 -44.9169 63 -40.1104 64 -40.0553 65 -40.0903
66 -40.0562 67 -39.9769 68 -39.9412 69 -43.2086 70 -43.1806
71 -43.2058 72 -43.2181
E-fermi : -5.4049 XC(G=0): -1.0546 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2852 2.00000
2 -24.7566 2.00000
3 -24.4881 2.00000
4 -24.4317 2.00000
5 -24.0235 2.00000
6 -23.9574 2.00000
7 -23.8336 2.00000
8 -23.4725 2.00000
9 -20.7187 2.00000
10 -20.7112 2.00000
11 -20.5569 2.00000
12 -20.5383 2.00000
13 -19.7537 2.00000
14 -19.7408 2.00000
15 -17.5234 2.00000
16 -17.0500 2.00000
17 -16.8421 2.00000
18 -16.6431 2.00000
19 -16.3600 2.00000
20 -16.0407 2.00000
21 -14.0629 2.00000
22 -13.6762 2.00000
23 -13.5745 2.00000
24 -12.9637 2.00000
25 -12.9356 2.00000
26 -12.8303 2.00000
27 -12.7893 2.00000
28 -12.5409 2.00000
29 -12.2889 2.00000
30 -11.9717 2.00000
31 -11.7998 2.00000
32 -11.6583 2.00000
33 -11.6354 2.00000
34 -11.5982 2.00000
35 -11.5311 2.00000
36 -11.5141 2.00000
37 -10.8291 2.00000
38 -10.5350 2.00000
39 -10.4718 2.00000
40 -10.2858 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.161 13.511 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.511 17.965 0.001 -0.004 -0.002 -0.003 0.013 0.006
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-0.003 -0.004 -0.002 -4.296 -0.002 0.004 8.406 0.003
-0.001 -0.002 0.001 -0.002 -4.294 -0.002 0.003 8.404
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0.005 0.006 -0.002 0.003 8.404 0.004 -0.007 -18.579
total augmentation occupancy for first ion, spin component: 1
7.262 -3.077 0.059 -0.175 -0.107 0.008 -0.027 -0.017
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0.059 -0.043 1.592 -0.002 0.001 0.139 0.005 -0.003
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4852.67236 5105.20828 5443.00992 2072.25130 918.37345 -2144.12508
Hartree 6622.11561 7176.70224 7947.97393 1797.39149 747.44926 -1964.67568
E(xc) -723.05077 -723.75438 -724.92838 0.68619 0.41328 -0.19557
Local -13409.06888-14259.10690-15427.09547 -3842.40297 -1638.72314 4113.58906
n-local -64.79695 -63.03436 -66.73014 0.79233 0.50907 0.57234
augment 8.16083 9.82255 13.58396 -1.47289 -1.08008 -0.17258
Kinetic 2689.47956 2730.00697 2789.83791 -27.40689 -26.62874 -4.77410
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.7255021 -11.3928620 -11.5855197 -0.1614465 0.3131171 0.2183958
in kB -2.0873704 -2.0281539 -2.0624508 -0.0287407 0.0557410 0.0388788
external PRESSURE = -2.0593250 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.74327 10.93408 6.21037 -0.026337 -0.013683 0.033623
10.61305 8.69683 8.39169 -0.037218 0.020945 -0.015298
13.52999 9.54658 5.92450 -0.010010 0.011436 0.013226
18.98193 12.91932 5.23395 -0.018030 0.021630 0.011332
18.02055 11.03003 7.51846 -0.015430 0.008366 0.008652
19.35667 15.03014 7.53943 -0.003184 0.006368 0.008176
10.04269 10.40096 7.87165 0.137791 0.016890 0.001734
12.59164 11.15087 6.14492 0.021502 -0.007341 -0.006511
6.88144 10.45437 8.38585 0.099668 0.083897 -0.054424
5.61779 8.72852 10.50875 0.025933 -0.028895 0.053270
6.30852 7.54063 7.77203 0.018484 -0.046606 0.006546
17.68783 11.67047 5.79590 0.029992 -0.075197 -0.043428
18.81177 14.68940 5.78184 0.013968 -0.022521 -0.004426
17.51984 9.17304 3.69482 0.040777 -0.081738 -0.004480
16.58632 6.48371 4.69195 0.111539 0.124401 0.094281
19.53130 7.10279 4.71903 0.112337 0.039720 -0.086305
10.43923 11.53617 9.01120 -0.030298 -0.015379 -0.010257
8.39642 10.36430 7.76664 -0.180751 0.015716 0.025627
12.98135 11.84976 7.62740 -0.006517 -0.020131 0.006678
12.98467 12.17732 4.89830 -0.009722 -0.001007 0.013402
16.18081 12.38111 5.71360 -0.038267 0.022784 -0.011095
17.71193 10.37825 4.78796 -0.009659 0.096016 0.074331
17.16704 14.98593 5.60822 -0.009741 0.006346 0.002200
19.64757 15.67517 4.73408 -0.007326 0.010878 0.005483
6.29185 8.89427 8.89781 -0.012510 -0.024645 -0.004369
6.12693 7.96760 6.11701 -0.016275 0.010378 -0.016568
4.10530 9.50935 10.81091 -0.006932 0.000918 -0.020031
17.89473 7.60996 4.33969 -0.114430 -0.020528 -0.035475
20.76442 8.02569 3.95161 -0.034951 -0.023954 0.057003
15.86597 5.62009 3.38883 -0.008302 -0.013199 -0.049866
10.44266 10.21909 5.42627 0.006076 -0.004400 -0.009299
10.27438 11.90081 5.95578 0.005646 -0.000143 -0.005120
11.33473 11.90448 8.86719 0.013391 0.000925 -0.004083
10.35096 7.92523 7.65151 0.005888 -0.001822 0.008115
10.14127 8.42092 9.34721 0.000243 -0.008946 0.000303
11.70266 8.67255 8.54121 0.005983 -0.004729 0.001792
14.61281 9.73811 5.87736 0.005551 -0.012768 0.007118
13.24229 9.06066 4.97964 0.005717 -0.007696 0.002872
13.34621 8.83480 6.74213 0.002923 -0.000659 0.000624
13.90311 12.14281 7.72132 0.013626 0.005833 0.007657
13.94290 12.23529 4.72777 0.042508 0.019695 -0.000589
6.83079 11.34016 9.58926 0.002302 -0.007987 -0.006771
6.01670 11.01886 7.31056 -0.002261 -0.007083 0.001682
5.41678 7.26646 10.72368 0.004622 0.012053 -0.006814
6.56437 9.31216 11.50003 -0.000380 -0.000787 -0.014220
7.60785 6.80989 7.85922 -0.009389 0.009085 0.001857
5.18135 6.64623 8.17071 0.002373 0.015575 -0.003537
6.93651 8.25705 5.57439 0.006195 -0.000428 -0.006144
5.28575 8.43173 5.78234 0.009422 -0.001413 0.000207
4.08197 10.50078 11.03698 0.001405 0.023239 0.006639
3.26402 9.23420 10.30835 -0.000243 -0.001795 0.003899
19.98363 12.55279 5.51575 0.004031 -0.007815 -0.000142
18.95932 12.93534 4.12928 -0.005075 -0.002802 -0.002455
16.24719 13.36268 5.63969 -0.020086 -0.029187 -0.001369
18.98377 10.49871 7.55890 -0.000725 -0.001904 0.003782
17.23741 10.31909 7.82351 -0.003023 0.006538 -0.000510
18.04782 11.84049 8.26255 -0.007962 0.003035 -0.000411
19.19888 16.08583 7.81229 -0.000052 -0.005446 -0.000735
20.42446 14.80238 7.68028 -0.001362 -0.002970 -0.002011
18.78729 14.41920 8.25599 -0.001868 -0.001823 -0.002624
16.85379 15.90300 5.56548 0.000105 -0.001650 0.000755
20.18268 16.39056 5.11066 -0.007328 -0.008952 -0.005951
16.09023 9.13354 3.26400 -0.014769 -0.002852 -0.005513
18.39605 9.49305 2.53223 -0.005391 0.003713 -0.011706
17.18514 5.46994 5.61017 -0.015735 -0.020238 -0.005444
15.48412 7.24328 5.34096 -0.024463 -0.025555 -0.002861
19.81000 7.22443 6.18099 -0.000731 0.002686 0.020748
19.64485 5.67467 4.29732 -0.010369 -0.010455 0.005484
21.15979 8.84306 4.40630 -0.009390 0.003378 -0.003562
20.85258 8.08645 2.94128 -0.001811 -0.003182 -0.003257
15.20401 6.08809 2.77407 -0.012194 -0.006755 -0.008817
16.39171 4.91315 2.88024 0.000499 -0.015377 -0.012615
-----------------------------------------------------------------------------------
total drift: 0.003872 0.086470 0.023670
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7136575400 eV
energy without entropy= -383.7708349329 energy(sigma->0) = -383.73271667
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.495 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.193
7 0.667 0.959 0.334 1.959
8 0.673 0.961 0.317 1.951
9 0.673 0.965 0.274 1.912
10 0.679 0.981 0.236 1.896
11 0.680 0.981 0.236 1.896
12 0.664 0.956 0.334 1.953
13 0.672 0.959 0.317 1.948
14 0.671 0.966 0.279 1.916
15 0.678 0.983 0.237 1.898
16 0.678 0.978 0.239 1.896
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.945 0.010 4.199
20 1.246 2.941 0.011 4.198
21 1.243 2.945 0.010 4.198
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.976 2.188 0.006 3.170
26 0.962 2.240 0.014 3.215
27 0.965 2.230 0.014 3.209
28 0.974 2.197 0.006 3.177
29 0.958 2.245 0.014 3.217
30 0.964 2.234 0.014 3.212
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.152
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.79 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508468. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 388.469
User time (sec): 379.040
System time (sec): 9.429
Elapsed time (sec): 388.695
Maximum memory used (kb): 3036984.
Average memory used (kb): N/A
Minor page faults: 388153
Major page faults: 0
Voluntary context switches: 6067