./iterations/neb0_image05_iter44_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
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 2024.09.29 03:59:25
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 0.365 0.566 0.413- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.361 0.454 0.558- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.457 0.495 0.394- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.626 0.627 0.350- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.593 0.532 0.503- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.638 0.732 0.504- 59 1.10 60 1.10 58 1.10 13 1.87
7 0.342 0.540 0.523- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.427 0.576 0.408- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.237 0.543 0.557- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.218 0.397 0.516- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.583 0.565 0.388- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.545 0.305 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.643 0.336 0.316- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.356 0.596 0.599- 33 0.98 7 1.66
18 0.287 0.538 0.516- 9 1.64 7 1.65
19 0.440 0.611 0.507- 40 0.97 8 1.69
20 0.439 0.628 0.325- 41 0.97 8 1.66
21 0.534 0.605 0.383- 54 0.99 12 1.67
22 0.582 0.500 0.321- 12 1.64 14 1.64
23 0.565 0.730 0.376- 61 0.97 13 1.68
24 0.647 0.765 0.317- 62 0.97 13 1.66
25 0.218 0.464 0.591- 9 1.74 10 1.75 11 1.76
26 0.212 0.418 0.406- 49 1.02 48 1.02 11 1.72
27 0.145 0.495 0.719- 50 1.02 51 1.02 10 1.73
28 0.589 0.361 0.291- 14 1.73 16 1.76 15 1.76
29 0.684 0.382 0.265- 69 1.02 70 1.02 16 1.72
30 0.521 0.262 0.227- 72 1.02 71 1.02 15 1.72
31 0.356 0.530 0.360- 1 1.10
32 0.350 0.615 0.395- 1 1.10
33 0.386 0.615 0.589- 17 0.98
34 0.353 0.416 0.508- 2 1.10
35 0.346 0.441 0.622- 2 1.10
36 0.398 0.453 0.568- 2 1.10
37 0.493 0.503 0.391- 3 1.10
38 0.447 0.470 0.331- 3 1.10
39 0.450 0.459 0.448- 3 1.10
40 0.471 0.624 0.513- 19 0.97
41 0.471 0.626 0.310- 20 0.97
42 0.235 0.587 0.638- 9 1.50
43 0.208 0.571 0.486- 9 1.49
44 0.189 0.383 0.713- 10 1.49
45 0.227 0.485 0.765- 10 1.49
46 0.261 0.360 0.522- 11 1.49
47 0.180 0.352 0.543- 11 1.49
48 0.239 0.433 0.370- 26 1.02
49 0.184 0.441 0.384- 26 1.02
50 0.144 0.545 0.734- 27 1.02
51 0.117 0.481 0.686- 27 1.02
52 0.660 0.609 0.368- 4 1.10
53 0.625 0.627 0.277- 4 1.10
54 0.539 0.654 0.379- 21 0.99
55 0.625 0.505 0.507- 5 1.10
56 0.567 0.497 0.522- 5 1.10
57 0.594 0.573 0.553- 5 1.10
58 0.632 0.785 0.523- 6 1.10
59 0.673 0.720 0.514- 6 1.10
60 0.618 0.701 0.552- 6 1.10
61 0.554 0.776 0.372- 23 0.97
62 0.665 0.800 0.342- 24 0.97
63 0.529 0.437 0.219- 14 1.49
64 0.605 0.455 0.171- 14 1.49
65 0.565 0.254 0.376- 15 1.49
66 0.508 0.343 0.358- 15 1.49
67 0.653 0.342 0.414- 16 1.49
68 0.647 0.264 0.288- 16 1.49
69 0.698 0.423 0.295- 29 1.02
70 0.687 0.385 0.198- 29 1.02
71 0.499 0.285 0.187- 30 1.02
72 0.539 0.226 0.194- 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)
0.365452820 0.566265840 0.412587360
0.361339940 0.454369040 0.557909480
0.456891530 0.494712330 0.393569620
0.626168670 0.626606460 0.350395460
0.593059260 0.532107720 0.502863430
0.637594670 0.731874190 0.504380940
0.342363440 0.539752910 0.523375840
0.426933180 0.576207730 0.408488900
0.237065300 0.542556440 0.557360320
0.195212960 0.456108470 0.698868560
0.218104050 0.396764470 0.516302210
0.582941360 0.564661940 0.388045080
0.619970730 0.715061800 0.386969390
0.576148490 0.439423520 0.248149950
0.545092420 0.304896610 0.314566290
0.643275040 0.335808770 0.316321920
0.355760130 0.596361480 0.599406280
0.287425050 0.538244250 0.516001400
0.440189750 0.611260690 0.507232400
0.439465150 0.627696370 0.325144790
0.534189520 0.604688850 0.383005390
0.582241050 0.500379750 0.320588610
0.565095010 0.730212770 0.375841350
0.647088570 0.764815610 0.316853890
0.217639550 0.464439720 0.591448530
0.212020030 0.417846370 0.405883360
0.144767500 0.495041550 0.719181700
0.588632540 0.361275240 0.291309630
0.684255300 0.381918040 0.265063760
0.521213440 0.261654050 0.227337670
0.355700280 0.530419570 0.360235190
0.350119680 0.614712270 0.395465670
0.385636560 0.614663300 0.589397610
0.352718260 0.415807880 0.508467080
0.345634870 0.440502100 0.621589330
0.397670020 0.453265400 0.567920910
0.492955400 0.503467840 0.390851680
0.447129120 0.470397420 0.330610590
0.450084510 0.459460460 0.448150180
0.471272420 0.624138780 0.513161600
0.471025760 0.626237290 0.310098430
0.235481690 0.586848400 0.637616120
0.208185290 0.570684160 0.485642710
0.188535150 0.382979560 0.713202160
0.226759020 0.485336030 0.764958590
0.261363240 0.360032480 0.522212100
0.180453490 0.352239690 0.543022900
0.239032970 0.432662840 0.369980150
0.184069030 0.441442890 0.383928380
0.143954290 0.544658970 0.734075840
0.116733240 0.481256110 0.685712960
0.659808560 0.608831920 0.368225580
0.624764400 0.627248750 0.276792360
0.538686540 0.653591410 0.378922240
0.624986170 0.505120050 0.506692110
0.566630430 0.496880580 0.522439950
0.593775010 0.572571560 0.552554460
0.632230060 0.784630750 0.522535410
0.673146960 0.720403820 0.513977980
0.618479490 0.701266160 0.551914110
0.553927820 0.775635820 0.372473470
0.665099500 0.800338750 0.341974350
0.528582260 0.437118690 0.219211880
0.605380850 0.455152900 0.170647690
0.564952220 0.254039480 0.375583370
0.508215010 0.342694990 0.357664410
0.652570780 0.341812360 0.413809660
0.647109630 0.264412890 0.288119360
0.697748200 0.422551410 0.295350160
0.687267620 0.384760900 0.197659550
0.498841960 0.284577580 0.186588970
0.538608090 0.226069060 0.193660820
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)
0.36545282 0.56626584 0.41258736
0.36133994 0.45436904 0.55790948
0.45689153 0.49471233 0.39356962
0.62616867 0.62660646 0.35039546
0.59305926 0.53210772 0.50286343
0.63759467 0.73187419 0.50438094
0.34236344 0.53975291 0.52337584
0.42693318 0.57620773 0.40848890
0.23706530 0.54255644 0.55736032
0.19521296 0.45610847 0.69886856
0.21810405 0.39676447 0.51630221
0.58294136 0.56466194 0.38804508
0.61997073 0.71506180 0.38696939
0.57614849 0.43942352 0.24814995
0.54509242 0.30489661 0.31456629
0.64327504 0.33580877 0.31632192
0.35576013 0.59636148 0.59940628
0.28742505 0.53824425 0.51600140
0.44018975 0.61126069 0.50723240
0.43946515 0.62769637 0.32514479
0.53418952 0.60468885 0.38300539
0.58224105 0.50037975 0.32058861
0.56509501 0.73021277 0.37584135
0.64708857 0.76481561 0.31685389
0.21763955 0.46443972 0.59144853
0.21202003 0.41784637 0.40588336
0.14476750 0.49504155 0.71918170
0.58863254 0.36127524 0.29130963
0.68425530 0.38191804 0.26506376
0.52121344 0.26165405 0.22733767
0.35570028 0.53041957 0.36023519
0.35011968 0.61471227 0.39546567
0.38563656 0.61466330 0.58939761
0.35271826 0.41580788 0.50846708
0.34563487 0.44050210 0.62158933
0.39767002 0.45326540 0.56792091
0.49295540 0.50346784 0.39085168
0.44712912 0.47039742 0.33061059
0.45008451 0.45946046 0.44815018
0.47127242 0.62413878 0.51316160
0.47102576 0.62623729 0.31009843
0.23548169 0.58684840 0.63761612
0.20818529 0.57068416 0.48564271
0.18853515 0.38297956 0.71320216
0.22675902 0.48533603 0.76495859
0.26136324 0.36003248 0.52221210
0.18045349 0.35223969 0.54302290
0.23903297 0.43266284 0.36998015
0.18406903 0.44144289 0.38392838
0.14395429 0.54465897 0.73407584
0.11673324 0.48125611 0.68571296
0.65980856 0.60883192 0.36822558
0.62476440 0.62724875 0.27679236
0.53868654 0.65359141 0.37892224
0.62498617 0.50512005 0.50669211
0.56663043 0.49688058 0.52243995
0.59377501 0.57257156 0.55255446
0.63223006 0.78463075 0.52253541
0.67314696 0.72040382 0.51397798
0.61847949 0.70126616 0.55191411
0.55392782 0.77563582 0.37247347
0.66509950 0.80033875 0.34197435
0.52858226 0.43711869 0.21921188
0.60538085 0.45515290 0.17064769
0.56495222 0.25403948 0.37558337
0.50821501 0.34269499 0.35766441
0.65257078 0.34181236 0.41380966
0.64710963 0.26441289 0.28811936
0.69774820 0.42255141 0.29535016
0.68726762 0.38476090 0.19765955
0.49884196 0.28457758 0.18658897
0.53860809 0.22606906 0.19366082
position of ions in cartesian coordinates (Angst):
10.96358460 11.32531680 6.18881040
10.84019820 9.08738080 8.36864220
13.70674590 9.89424660 5.90354430
18.78506010 12.53212920 5.25593190
17.79177780 10.64215440 7.54295145
19.12784010 14.63748380 7.56571410
10.27090320 10.79505820 7.85063760
12.80799540 11.52415460 6.12733350
7.11195900 10.85112880 8.36040480
5.85638880 9.12216940 10.48302840
6.54312150 7.93528940 7.74453315
17.48824080 11.29323880 5.82067620
18.59912190 14.30123600 5.80454085
17.28445470 8.78847040 3.72224925
16.35277260 6.09793220 4.71849435
19.29825120 6.71617540 4.74482880
10.67280390 11.92722960 8.99109420
8.62275150 10.76488500 7.74002100
13.20569250 12.22521380 7.60848600
13.18395450 12.55392740 4.87717185
16.02568560 12.09377700 5.74508085
17.46723150 10.00759500 4.80882915
16.95285030 14.60425540 5.63762025
19.41265710 15.29631220 4.75280835
6.52918650 9.28879440 8.87172795
6.36060090 8.35692740 6.08825040
4.34302500 9.90083100 10.78772550
17.65897620 7.22550480 4.36964445
20.52765900 7.63836080 3.97595640
15.63640320 5.23308100 3.41006505
10.67100840 10.60839140 5.40352785
10.50359040 12.29424540 5.93198505
11.56909680 12.29326600 8.84096415
10.58154780 8.31615760 7.62700620
10.36904610 8.81004200 9.32383995
11.93010060 9.06530800 8.51881365
14.78866200 10.06935680 5.86277520
13.41387360 9.40794840 4.95915885
13.50253530 9.18920920 6.72225270
14.13817260 12.48277560 7.69742400
14.13077280 12.52474580 4.65147645
7.06445070 11.73696800 9.56424180
6.24555870 11.41368320 7.28464065
5.65605450 7.65959120 10.69803240
6.80277060 9.70672060 11.47437885
7.84089720 7.20064960 7.83318150
5.41360470 7.04479380 8.14534350
7.17098910 8.65325680 5.54970225
5.52207090 8.82885780 5.75892570
4.31862870 10.89317940 11.01113760
3.50199720 9.62512220 10.28569440
19.79425680 12.17663840 5.52338370
18.74293200 12.54497500 4.15188540
16.16059620 13.07182820 5.68383360
18.74958510 10.10240100 7.60038165
16.99891290 9.93761160 7.83659925
17.81325030 11.45143120 8.28831690
18.96690180 15.69261500 7.83803115
20.19440880 14.40807640 7.70966970
18.55438470 14.02532320 8.27871165
16.61783460 15.51271640 5.58710205
19.95298500 16.00677500 5.12961525
15.85746780 8.74237380 3.28817820
18.16142550 9.10305800 2.55971535
16.94856660 5.08078960 5.63375055
15.24645030 6.85389980 5.36496615
19.57712340 6.83624720 6.20714490
19.41328890 5.28825780 4.32179040
20.93244600 8.45102820 4.43025240
20.61802860 7.69521800 2.96489325
14.96525880 5.69155160 2.79883455
16.15824270 4.52138120 2.90491230
--------------------------------------------------------------------------------------------------------
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 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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 4259 (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) : 0.1512381E+04 (-0.4354056E+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 = 16136.40791115
-Hartree energ DENC = -21652.85601790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15789341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04222133
eigenvalues EBANDS = -1041.22075820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1512.38120197 eV
energy without entropy = 1512.33898065 energy(sigma->0) = 1512.36712820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258611E+04 (-0.1181679E+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 = 16136.40791115
-Hartree energ DENC = -21652.85601790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15789341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04637654
eigenvalues EBANDS = -2299.83543624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.77067915 eV
energy without entropy = 253.72430261 energy(sigma->0) = 253.75522030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6081768E+03 (-0.6044837E+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 = 16136.40791115
-Hartree energ DENC = -21652.85601790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15789341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02625691
eigenvalues EBANDS = -2907.99207443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.40607867 eV
energy without entropy = -354.43233558 energy(sigma->0) = -354.41483097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7863815E+02 (-0.7830229E+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 = 16136.40791115
-Hartree energ DENC = -21652.85601790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15789341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03342135
eigenvalues EBANDS = -2986.63738575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.04422555 eV
energy without entropy = -433.07764690 energy(sigma->0) = -433.05536600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1868733E+01 (-0.1865207E+01)
number of electron 183.9999992 magnetization
augmentation part 8.2865244 magnetization
Broyden mixing:
rms(total) = 0.42591E+01 rms(broyden)= 0.42565E+01
rms(prec ) = 0.44184E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -21652.85601790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15789341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03377763
eigenvalues EBANDS = -2988.50647487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91295840 eV
energy without entropy = -434.94673602 energy(sigma->0) = -434.92421761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4577631E+02 (-0.1481927E+02)
number of electron 183.9999996 magnetization
augmentation part 6.4093310 magnetization
Broyden mixing:
rms(total) = 0.20796E+01 rms(broyden)= 0.20789E+01
rms(prec ) = 0.21174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1541
1.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22077.82331426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.40760279
PAW double counting = 10130.42132040 -9984.92588318
entropy T*S EENTRO = 0.04136618
eigenvalues EBANDS = -2537.90735228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.13664359 eV
energy without entropy = -389.17800978 energy(sigma->0) = -389.15043232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3472156E+01 (-0.1253222E+01)
number of electron 183.9999998 magnetization
augmentation part 6.1117122 magnetization
Broyden mixing:
rms(total) = 0.10354E+01 rms(broyden)= 0.10352E+01
rms(prec ) = 0.10601E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2921
1.2921 1.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22218.70978025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.63451721
PAW double counting = 15063.52481637 -14918.77652356
entropy T*S EENTRO = 0.04603227
eigenvalues EBANDS = -2401.03316608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.66448729 eV
energy without entropy = -385.71051956 energy(sigma->0) = -385.67983138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1418218E+01 (-0.2031182E+00)
number of electron 183.9999997 magnetization
augmentation part 6.2102501 magnetization
Broyden mixing:
rms(total) = 0.42502E+00 rms(broyden)= 0.42494E+00
rms(prec ) = 0.44455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
2.2772 1.0792 1.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22290.78986867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.58110991
PAW double counting = 17276.29959922 -17131.76842267
entropy T*S EENTRO = 0.04781710
eigenvalues EBANDS = -2331.26612067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.24626903 eV
energy without entropy = -384.29408613 energy(sigma->0) = -384.26220806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5416534E+00 (-0.1348537E+00)
number of electron 183.9999997 magnetization
augmentation part 6.1799086 magnetization
Broyden mixing:
rms(total) = 0.10181E+00 rms(broyden)= 0.10168E+00
rms(prec ) = 0.12117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
2.3214 1.0499 0.9906 0.9906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22372.53261638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.76488535
PAW double counting = 18939.64651035 -18795.42665447
entropy T*S EENTRO = 0.01255180
eigenvalues EBANDS = -2252.81890905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70461565 eV
energy without entropy = -383.71716745 energy(sigma->0) = -383.70879959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5582308E-01 (-0.1174684E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1685537 magnetization
Broyden mixing:
rms(total) = 0.77798E-01 rms(broyden)= 0.77769E-01
rms(prec ) = 0.94507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
2.2519 1.3561 0.9145 1.0682 1.0682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22391.38314693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29705125
PAW double counting = 19029.51189266 -18885.26302006
entropy T*S EENTRO = 0.01632833
eigenvalues EBANDS = -2234.47751458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64879258 eV
energy without entropy = -383.66512091 energy(sigma->0) = -383.65423535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3865298E-01 (-0.6940870E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1702258 magnetization
Broyden mixing:
rms(total) = 0.51313E-01 rms(broyden)= 0.51224E-01
rms(prec ) = 0.66767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
2.1758 1.6607 1.1969 1.1969 0.9207 0.7768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22407.88571133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54026142
PAW double counting = 19003.22770134 -18858.90126689
entropy T*S EENTRO = 0.03459479
eigenvalues EBANDS = -2218.27533567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61013960 eV
energy without entropy = -383.64473439 energy(sigma->0) = -383.62167120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1354638E-01 (-0.1097468E-01)
number of electron 183.9999996 magnetization
augmentation part 6.1687846 magnetization
Broyden mixing:
rms(total) = 0.84960E-01 rms(broyden)= 0.84698E-01
rms(prec ) = 0.96115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2134
2.1444 2.1444 1.1054 1.1054 0.8107 0.8107 0.3727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22423.12517879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81710365
PAW double counting = 19003.37398166 -18859.01186483
entropy T*S EENTRO = 0.03868970
eigenvalues EBANDS = -2203.33894136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59659322 eV
energy without entropy = -383.63528292 energy(sigma->0) = -383.60948979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1364381E-01 (-0.7595623E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1663720 magnetization
Broyden mixing:
rms(total) = 0.36252E-01 rms(broyden)= 0.35943E-01
rms(prec ) = 0.47691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
2.4061 2.4061 1.1512 1.1512 0.9371 0.9076 0.9076 0.3105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22428.95024379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91446592
PAW double counting = 18999.49846076 -18855.12177856
entropy T*S EENTRO = 0.04096506
eigenvalues EBANDS = -2197.61443554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58294941 eV
energy without entropy = -383.62391447 energy(sigma->0) = -383.59660443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4397371E-02 (-0.9389652E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1650838 magnetization
Broyden mixing:
rms(total) = 0.85724E-01 rms(broyden)= 0.85518E-01
rms(prec ) = 0.96455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
2.3891 2.3891 1.0950 1.0950 0.9927 0.9927 0.7518 0.3397 0.3397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22443.08338269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10061103
PAW double counting = 18977.73355835 -18833.32626909
entropy T*S EENTRO = 0.03986103
eigenvalues EBANDS = -2183.70134216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58734678 eV
energy without entropy = -383.62720781 energy(sigma->0) = -383.60063379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7921395E-02 (-0.8004630E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1638808 magnetization
Broyden mixing:
rms(total) = 0.25461E-01 rms(broyden)= 0.24981E-01
rms(prec ) = 0.33862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2366
2.9079 2.5972 1.1946 1.1946 0.9909 0.9909 1.0580 0.8408 0.3400 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22444.56312761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13088725
PAW double counting = 18979.07749675 -18834.67051653
entropy T*S EENTRO = 0.04139716
eigenvalues EBANDS = -2182.24517916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57942538 eV
energy without entropy = -383.62082255 energy(sigma->0) = -383.59322444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7183340E-02 (-0.1198933E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1624422 magnetization
Broyden mixing:
rms(total) = 0.33010E-01 rms(broyden)= 0.32952E-01
rms(prec ) = 0.38575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
3.4091 2.4920 1.2341 1.2341 0.9295 0.9295 1.0721 0.9320 0.9320 0.3263
0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22459.51563223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33118573
PAW double counting = 18970.79109878 -18826.36811923
entropy T*S EENTRO = 0.04035016
eigenvalues EBANDS = -2167.51510868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58660872 eV
energy without entropy = -383.62695888 energy(sigma->0) = -383.60005878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6027308E-02 (-0.5794872E-03)
number of electron 183.9999996 magnetization
augmentation part 6.1606233 magnetization
Broyden mixing:
rms(total) = 0.27783E-01 rms(broyden)= 0.27774E-01
rms(prec ) = 0.32236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
3.6509 2.4987 1.3155 1.3155 1.0841 1.0841 0.9865 0.9107 0.9107 0.7352
0.3274 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22465.81181505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38875499
PAW double counting = 18960.55860589 -18816.13174555
entropy T*S EENTRO = 0.04121405
eigenvalues EBANDS = -2161.28726709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59263603 eV
energy without entropy = -383.63385008 energy(sigma->0) = -383.60637405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9940689E-02 (-0.2522780E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1621561 magnetization
Broyden mixing:
rms(total) = 0.16979E-01 rms(broyden)= 0.16907E-01
rms(prec ) = 0.19533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4124
4.7499 2.4860 2.1809 1.3837 1.3837 0.9892 0.9892 0.9861 0.9861 0.9107
0.7439 0.3283 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22470.97224085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39594650
PAW double counting = 18947.80050154 -18803.36725853
entropy T*S EENTRO = 0.04327561
eigenvalues EBANDS = -2156.15241774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60257672 eV
energy without entropy = -383.64585233 energy(sigma->0) = -383.61700192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1172080E-01 (-0.3816367E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1621506 magnetization
Broyden mixing:
rms(total) = 0.88891E-02 rms(broyden)= 0.87755E-02
rms(prec ) = 0.10321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3961
5.1443 2.5153 2.3521 1.3336 1.3336 0.9961 0.9961 0.9834 0.9834 0.8075
0.7638 0.7638 0.3283 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22477.70510861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42981847
PAW double counting = 18943.37635611 -18798.94275313
entropy T*S EENTRO = 0.04718156
eigenvalues EBANDS = -2149.46940867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61429752 eV
energy without entropy = -383.66147908 energy(sigma->0) = -383.63002471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3055744E-02 (-0.1684485E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1614576 magnetization
Broyden mixing:
rms(total) = 0.64791E-02 rms(broyden)= 0.64661E-02
rms(prec ) = 0.78198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3258
5.1799 2.4527 2.4527 1.3200 1.3200 0.9943 0.9943 0.9606 0.9606 0.9522
0.6910 0.6910 0.2435 0.3283 0.3464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22478.87043296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43409336
PAW double counting = 18944.23568489 -18799.80303174
entropy T*S EENTRO = 0.04850171
eigenvalues EBANDS = -2148.31178529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61735327 eV
energy without entropy = -383.66585498 energy(sigma->0) = -383.63352050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1203947E-02 (-0.1347539E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1615550 magnetization
Broyden mixing:
rms(total) = 0.66939E-02 rms(broyden)= 0.66907E-02
rms(prec ) = 0.81167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
5.1961 2.4809 2.4809 1.3180 1.3180 0.9948 0.9948 0.9625 0.9625 0.9280
0.7136 0.7136 0.5100 0.5100 0.2435 0.3283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22479.18877888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43417558
PAW double counting = 18946.17614846 -18801.74353419
entropy T*S EENTRO = 0.04922432
eigenvalues EBANDS = -2147.99540925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61855722 eV
energy without entropy = -383.66778154 energy(sigma->0) = -383.63496532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1123270E-02 (-0.7153917E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1613833 magnetization
Broyden mixing:
rms(total) = 0.66946E-02 rms(broyden)= 0.66931E-02
rms(prec ) = 0.81692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3920
5.2667 2.2515 2.5324 2.5324 1.3663 1.3663 1.0244 1.0244 0.9288 0.9288
0.9553 0.7737 0.7737 0.6839 0.6839 0.3283 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22479.56184061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43525693
PAW double counting = 18947.54203829 -18803.10985854
entropy T*S EENTRO = 0.05008223
eigenvalues EBANDS = -2147.62497554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61968049 eV
energy without entropy = -383.66976272 energy(sigma->0) = -383.63637456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1243458E-02 (-0.2290199E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1611799 magnetization
Broyden mixing:
rms(total) = 0.83180E-02 rms(broyden)= 0.83135E-02
rms(prec ) = 0.96429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4291
5.5035 2.9552 2.7037 2.4092 1.3062 1.3062 1.0637 1.0637 1.1590 0.8304
0.8304 0.9045 0.9045 0.8282 0.8282 0.5549 0.3283 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22479.22176754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43828088
PAW double counting = 18947.08233168 -18802.65082838
entropy T*S EENTRO = 0.04813030
eigenvalues EBANDS = -2147.96420071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61843703 eV
energy without entropy = -383.66656733 energy(sigma->0) = -383.63448046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2594770E-02 (-0.7901020E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1609354 magnetization
Broyden mixing:
rms(total) = 0.81358E-02 rms(broyden)= 0.81324E-02
rms(prec ) = 0.93128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
6.1651 4.0163 2.8967 2.3412 1.5017 1.5017 1.5089 1.0278 1.0278 0.9504
0.9504 0.8664 0.8664 0.7909 0.7909 0.2435 0.3283 0.5717 0.5717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22479.65403583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43602440
PAW double counting = 18947.24676273 -18802.81451140
entropy T*S EENTRO = 0.04649404
eigenvalues EBANDS = -2147.53138249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62103180 eV
energy without entropy = -383.66752584 energy(sigma->0) = -383.63652981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3214834E-02 (-0.1082807E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1608843 magnetization
Broyden mixing:
rms(total) = 0.79008E-02 rms(broyden)= 0.78920E-02
rms(prec ) = 0.87411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5681
6.3024 5.1423 2.9713 2.3762 1.6260 1.6260 1.3406 1.0403 1.0403 0.9660
0.9660 0.8958 0.8958 0.7151 0.7151 0.7685 0.7685 0.6350 0.3283 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22479.91600291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43104586
PAW double counting = 18947.99427291 -18803.56092309
entropy T*S EENTRO = 0.04381119
eigenvalues EBANDS = -2147.26606734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62424663 eV
energy without entropy = -383.66805782 energy(sigma->0) = -383.63885036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1407975E-02 (-0.1126842E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1608326 magnetization
Broyden mixing:
rms(total) = 0.82955E-02 rms(broyden)= 0.82892E-02
rms(prec ) = 0.90970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
6.3760 3.8523 2.9669 2.3705 1.6090 1.6090 0.7805 1.4117 1.0345 1.0345
0.9425 0.9425 0.9605 0.9605 0.7317 0.7317 0.7278 0.7278 0.6423 0.3283
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22479.39738184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42650139
PAW double counting = 18948.87138878 -18804.43725545
entropy T*S EENTRO = 0.04119265
eigenvalues EBANDS = -2147.77971687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62565461 eV
energy without entropy = -383.66684725 energy(sigma->0) = -383.63938549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1933562E-03 (-0.1065276E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1611891 magnetization
Broyden mixing:
rms(total) = 0.91099E-02 rms(broyden)= 0.91069E-02
rms(prec ) = 0.97961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
6.5714 2.5609 2.5609 3.0417 2.4392 1.6525 1.6525 1.3204 1.0379 1.0379
0.9692 0.9692 0.9219 0.9219 0.7492 0.7492 0.7106 0.7106 0.6593 0.2435
0.3283 0.3280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22480.12264235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42894632
PAW double counting = 18949.74357977 -18805.30982632
entropy T*S EENTRO = 0.04349006
eigenvalues EBANDS = -2147.05901219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62584796 eV
energy without entropy = -383.66933802 energy(sigma->0) = -383.64034465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.8044628E-04 (-0.9257796E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1610409 magnetization
Broyden mixing:
rms(total) = 0.81207E-02 rms(broyden)= 0.81175E-02
rms(prec ) = 0.88212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4300
6.5798 2.7583 2.7583 3.0416 2.4472 1.6696 1.6696 1.3210 1.0330 1.0330
0.9583 0.9583 0.9194 0.9194 0.7351 0.7351 0.7037 0.7037 0.6607 0.3283
0.2435 0.3564 0.3564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22480.60525116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43161937
PAW double counting = 18951.75441122 -18807.32157366
entropy T*S EENTRO = 0.04556579
eigenvalues EBANDS = -2146.58031671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62592841 eV
energy without entropy = -383.67149420 energy(sigma->0) = -383.64111701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1275273E-03 (-0.3150375E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1609817 magnetization
Broyden mixing:
rms(total) = 0.69138E-02 rms(broyden)= 0.69127E-02
rms(prec ) = 0.76250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4917
6.7172 3.5841 3.5841 3.0407 2.4403 1.6920 1.6920 1.3503 1.0039 1.0039
0.9625 0.9625 0.9393 0.9393 0.7407 0.7407 0.7422 0.7422 0.6222 0.6222
0.6455 0.2435 0.3283 0.4601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22480.71635549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43187156
PAW double counting = 18952.54476984 -18808.11215746
entropy T*S EENTRO = 0.04603583
eigenvalues EBANDS = -2146.46983696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62605594 eV
energy without entropy = -383.67209177 energy(sigma->0) = -383.64140121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1453684E-03 (-0.7773686E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1610433 magnetization
Broyden mixing:
rms(total) = 0.94634E-02 rms(broyden)= 0.94484E-02
rms(prec ) = 0.10463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4167
6.7217 3.2890 3.2890 3.0498 2.4385 1.7008 1.7008 1.3469 1.0087 1.0087
0.9549 0.9549 0.9409 0.9409 0.7322 0.7322 0.7383 0.7383 0.6446 0.6114
0.6114 0.2435 0.3283 0.4749 0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22481.48349925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43256010
PAW double counting = 18955.27351738 -18810.84159076
entropy T*S EENTRO = 0.05022696
eigenvalues EBANDS = -2145.70703248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62620130 eV
energy without entropy = -383.67642826 energy(sigma->0) = -383.64294362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2474969E-03 (-0.2566373E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1608376 magnetization
Broyden mixing:
rms(total) = 0.69294E-02 rms(broyden)= 0.69277E-02
rms(prec ) = 0.77604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
7.0522 5.0774 3.1883 2.3433 1.4750 1.4750 1.7126 1.7126 1.5244 1.0209
1.0209 1.0185 1.0185 0.9389 0.9389 0.7189 0.7189 0.6202 0.6202 0.7728
0.7728 0.2435 0.3283 0.6076 0.6076 0.4755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22481.21170163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43147735
PAW double counting = 18954.48874284 -18810.05635560
entropy T*S EENTRO = 0.04853928
eigenvalues EBANDS = -2145.97676778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62644880 eV
energy without entropy = -383.67498808 energy(sigma->0) = -383.64262856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.1764374E-02 (-0.1864671E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1609916 magnetization
Broyden mixing:
rms(total) = 0.55065E-02 rms(broyden)= 0.54751E-02
rms(prec ) = 0.59542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5216
7.4814 5.6195 3.5650 2.3177 2.3177 1.4423 1.4423 1.6621 1.6621 1.0699
1.0699 1.0982 1.0982 0.9314 0.9314 0.7319 0.7319 0.8534 0.8534 0.7616
0.6451 0.6451 0.2435 0.3283 0.5844 0.5844 0.4099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22480.35156130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42272600
PAW double counting = 18950.21989779 -18805.78446469
entropy T*S EENTRO = 0.04318377
eigenvalues EBANDS = -2146.82761150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62821317 eV
energy without entropy = -383.67139694 energy(sigma->0) = -383.64260776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2686188E-02 (-0.1897450E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1614693 magnetization
Broyden mixing:
rms(total) = 0.98556E-02 rms(broyden)= 0.98529E-02
rms(prec ) = 0.10420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
7.6963 5.7217 4.1599 2.3870 2.3870 1.4207 1.4207 1.6837 1.6837 1.5369
1.0494 1.0494 0.9243 0.9243 0.9373 0.9373 0.7423 0.7423 0.8264 0.7361
0.7361 0.6583 0.5511 0.5511 0.2435 0.3283 0.5246 0.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22480.26984333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41309660
PAW double counting = 18949.74226140 -18805.30481264
entropy T*S EENTRO = 0.04237083
eigenvalues EBANDS = -2146.90358897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63089936 eV
energy without entropy = -383.67327019 energy(sigma->0) = -383.64502297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1045826E-02 (-0.1979316E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1614111 magnetization
Broyden mixing:
rms(total) = 0.10454E-01 rms(broyden)= 0.10453E-01
rms(prec ) = 0.11035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
7.7925 6.2619 4.2649 2.4841 2.4841 1.3660 1.3660 1.6388 1.6388 1.6535
1.0430 1.0430 0.9868 0.9868 0.9244 0.9244 0.7320 0.7320 0.6168 0.6168
0.8102 0.2435 0.3283 0.7100 0.6715 0.6715 0.6173 0.6173 0.4105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22480.02099072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40996074
PAW double counting = 18949.95438763 -18805.51651647
entropy T*S EENTRO = 0.04144623
eigenvalues EBANDS = -2147.14984934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63194519 eV
energy without entropy = -383.67339142 energy(sigma->0) = -383.64576060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.6971370E-03 (-0.2822941E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1614719 magnetization
Broyden mixing:
rms(total) = 0.11448E-01 rms(broyden)= 0.11447E-01
rms(prec ) = 0.12134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5499
7.8400 6.8626 4.3870 2.5027 2.5027 1.3063 1.3063 1.7268 1.7268 1.4862
1.0595 1.0595 1.0712 1.0712 0.9232 0.9232 0.7657 0.7657 0.8244 0.8244
0.5672 0.5672 0.2435 0.3283 0.6957 0.6957 0.7183 0.7183 0.6056 0.4228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22479.57856791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40642055
PAW double counting = 18948.72777583 -18804.28937172
entropy T*S EENTRO = 0.04030411
eigenvalues EBANDS = -2147.58881994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63264233 eV
energy without entropy = -383.67294644 energy(sigma->0) = -383.64607703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.7482207E-03 (-0.6543900E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1615303 magnetization
Broyden mixing:
rms(total) = 0.14181E-01 rms(broyden)= 0.14181E-01
rms(prec ) = 0.15109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
7.8352 6.9019 4.3888 2.5036 2.5036 1.3020 1.3020 1.7269 1.7269 1.4957
1.0615 1.0615 1.0716 1.0716 0.9209 0.9209 0.7704 0.7704 0.8224 0.8224
0.5644 0.5644 0.6994 0.6994 0.7423 0.6946 0.2435 0.3283 0.5940 0.4236
0.0580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22479.14300890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40454797
PAW double counting = 18948.05450713 -18803.61558721
entropy T*S EENTRO = 0.03943602
eigenvalues EBANDS = -2148.02290230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63339055 eV
energy without entropy = -383.67282656 energy(sigma->0) = -383.64653589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1093819E-03 (-0.3675108E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1617585 magnetization
Broyden mixing:
rms(total) = 0.15965E-01 rms(broyden)= 0.15964E-01
rms(prec ) = 0.16909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
7.8486 6.9093 4.3923 2.5094 2.5094 1.3001 1.3001 1.7284 1.7284 1.4765
1.0645 1.0645 1.0715 1.0715 0.9172 0.9172 0.8368 0.8368 0.7710 0.7710
0.7532 0.7081 0.7081 0.5686 0.5686 0.6581 0.6094 0.3283 0.2435 0.0810
0.4223 0.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22479.09679321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40432780
PAW double counting = 18947.90716951 -18803.46817606
entropy T*S EENTRO = 0.03936718
eigenvalues EBANDS = -2148.06901190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63349993 eV
energy without entropy = -383.67286711 energy(sigma->0) = -383.64662232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2573527E-04 (-0.6085400E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1617648 magnetization
Broyden mixing:
rms(total) = 0.16038E-01 rms(broyden)= 0.16038E-01
rms(prec ) = 0.16990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
7.8567 6.8362 4.3827 2.5172 2.5172 1.3060 1.3060 1.7353 1.7353 1.4122
1.0535 1.0535 1.0967 1.0967 0.9298 0.9298 0.8325 0.8325 0.7580 0.7580
0.5708 0.5708 0.7073 0.7073 0.6994 0.6994 0.6111 0.2656 0.2656 0.3283
0.2435 0.4207 0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22479.07813937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40428240
PAW double counting = 18947.82106855 -18803.38201525
entropy T*S EENTRO = 0.03933865
eigenvalues EBANDS = -2148.08767740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63352566 eV
energy without entropy = -383.67286431 energy(sigma->0) = -383.64663855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.6291523E-04 (-0.2390961E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1617878 magnetization
Broyden mixing:
rms(total) = 0.15968E-01 rms(broyden)= 0.15968E-01
rms(prec ) = 0.16908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4440
7.8726 6.5429 4.4211 2.5508 2.5508 1.3806 1.3806 1.7850 1.7850 0.8186
0.8186 1.3624 1.1299 1.1299 1.0161 1.0161 0.9657 0.9657 0.8822 0.8822
0.7386 0.7386 0.5852 0.5852 0.7986 0.7062 0.7062 0.6290 0.6290 0.2435
0.3283 0.4303 0.3607 0.3607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22479.12776846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40442096
PAW double counting = 18948.07273009 -18803.63377056
entropy T*S EENTRO = 0.03940728
eigenvalues EBANDS = -2148.03809882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63346275 eV
energy without entropy = -383.67287003 energy(sigma->0) = -383.64659851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) : 0.5778172E-04 (-0.3903860E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1617033 magnetization
Broyden mixing:
rms(total) = 0.14790E-01 rms(broyden)= 0.14790E-01
rms(prec ) = 0.15701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4292
7.8537 6.6085 4.4418 2.4968 2.4968 1.4499 1.4499 1.7892 1.7892 0.9736
0.9736 1.4267 1.0377 1.0377 1.1020 1.1020 0.8960 0.8960 0.9353 0.9353
0.7620 0.7620 0.8322 0.6804 0.6804 0.6817 0.5791 0.5791 0.5845 0.2435
0.3283 0.4144 0.4144 0.4094 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22479.22861577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40472370
PAW double counting = 18949.98256001 -18805.54431686
entropy T*S EENTRO = 0.03956087
eigenvalues EBANDS = -2147.93693367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63340497 eV
energy without entropy = -383.67296584 energy(sigma->0) = -383.64659192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2112177E-04 (-0.6243573E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1615475 magnetization
Broyden mixing:
rms(total) = 0.13623E-01 rms(broyden)= 0.13623E-01
rms(prec ) = 0.14518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3986
7.8750 6.5646 4.4501 2.4998 2.4998 1.4212 1.4212 1.7854 1.7854 0.9143
0.9143 1.3739 0.3434 1.1059 1.1059 1.0503 1.0503 0.9555 0.9555 0.9322
0.9322 0.7477 0.7477 0.8459 0.6815 0.6815 0.6813 0.5847 0.5847 0.2435
0.5711 0.3283 0.4361 0.4361 0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22479.24531221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40477151
PAW double counting = 18951.47849265 -18807.04075069
entropy T*S EENTRO = 0.03961053
eigenvalues EBANDS = -2147.91981238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63338384 eV
energy without entropy = -383.67299437 energy(sigma->0) = -383.64658735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.2766015E-04 (-0.2131229E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1615540 magnetization
Broyden mixing:
rms(total) = 0.13628E-01 rms(broyden)= 0.13628E-01
rms(prec ) = 0.14510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
7.8744 6.6089 4.4687 2.4867 2.4867 1.4570 1.4570 1.7924 1.7924 0.9991
0.9991 1.3772 1.0995 1.0995 1.0535 1.0535 0.9478 0.9478 0.9289 0.9289
0.7451 0.7451 0.4489 0.4489 0.8501 0.5848 0.5848 0.6887 0.6887 0.6744
0.2435 0.3283 0.5743 0.4480 0.4480 0.4112 0.4112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22479.27940071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40489882
PAW double counting = 18951.38540160 -18806.94765457
entropy T*S EENTRO = 0.03966868
eigenvalues EBANDS = -2147.88588675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63335618 eV
energy without entropy = -383.67302486 energy(sigma->0) = -383.64657908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9791201E-04 (-0.4449579E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1615250 magnetization
Broyden mixing:
rms(total) = 0.13605E-01 rms(broyden)= 0.13605E-01
rms(prec ) = 0.14509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
7.9202 7.0375 4.4650 2.2841 2.2841 2.5382 2.5382 1.8171 1.8171 1.2686
1.2686 0.8330 0.8330 1.3016 1.0835 1.0835 1.0701 1.0701 0.9919 0.9919
0.8994 0.8994 0.7132 0.7132 0.5993 0.5993 0.8034 0.7226 0.7226 0.2435
0.3283 0.6097 0.6097 0.5356 0.5356 0.4430 0.4009 0.4009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22479.21690049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40469663
PAW double counting = 18952.04091110 -18807.60326987
entropy T*S EENTRO = 0.03955899
eigenvalues EBANDS = -2147.94806721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63345410 eV
energy without entropy = -383.67301309 energy(sigma->0) = -383.64664043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6442761E-03 (-0.2435349E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1613729 magnetization
Broyden mixing:
rms(total) = 0.15794E-01 rms(broyden)= 0.15794E-01
rms(prec ) = 0.16803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
7.9251 6.9909 4.4511 2.2536 2.2536 2.5502 2.5502 1.8322 1.8322 1.2612
1.2612 0.8322 0.8322 1.3010 1.0056 1.0056 1.1007 1.1007 1.0516 1.0516
0.8898 0.8898 0.1410 0.7109 0.7109 0.8179 0.5992 0.5992 0.7197 0.7197
0.2435 0.3283 0.6350 0.5806 0.5498 0.5498 0.4448 0.4010 0.4010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22478.85642247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40343103
PAW double counting = 18956.05666234 -18811.62005789
entropy T*S EENTRO = 0.03903005
eigenvalues EBANDS = -2148.30635818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63409837 eV
energy without entropy = -383.67312843 energy(sigma->0) = -383.64710839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7368469E-04 (-0.1041959E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1614551 magnetization
Broyden mixing:
rms(total) = 0.16186E-01 rms(broyden)= 0.16186E-01
rms(prec ) = 0.17222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
7.9438 6.9608 4.5455 2.5660 2.5660 2.1007 2.1007 1.8706 1.8706 1.2552
1.2552 0.8144 0.8144 1.2574 1.1093 1.1093 1.0114 1.0114 1.0505 1.0505
0.8843 0.8843 0.7116 0.7116 0.2171 0.2171 0.8290 0.5979 0.5979 0.7109
0.7109 0.2435 0.3283 0.6246 0.6052 0.5578 0.5578 0.4442 0.4014 0.4014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22478.90907206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40359908
PAW double counting = 18956.08590251 -18811.64931726
entropy T*S EENTRO = 0.03909508
eigenvalues EBANDS = -2148.25384878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63402469 eV
energy without entropy = -383.67311977 energy(sigma->0) = -383.64705638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.3976208E-04 (-0.3358745E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1614707 magnetization
Broyden mixing:
rms(total) = 0.15813E-01 rms(broyden)= 0.15813E-01
rms(prec ) = 0.16845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
7.9497 6.9315 4.5682 2.5695 2.5695 2.0230 2.0230 1.8762 1.8762 1.2467
1.2467 1.2549 0.7962 0.7962 1.1085 1.1085 1.0143 1.0143 1.0464 1.0464
0.4728 0.4728 0.8830 0.8830 0.8338 0.7094 0.7094 0.7146 0.7146 0.5989
0.5989 0.6114 0.6114 0.5519 0.5519 0.3283 0.2435 0.4444 0.4014 0.4014
0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22478.94859675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40324196
PAW double counting = 18955.40927588 -18810.97253215
entropy T*S EENTRO = 0.03916096
eigenvalues EBANDS = -2148.21415156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63398493 eV
energy without entropy = -383.67314588 energy(sigma->0) = -383.64703858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.1497488E-03 (-0.2023714E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1614986 magnetization
Broyden mixing:
rms(total) = 0.15178E-01 rms(broyden)= 0.15178E-01
rms(prec ) = 0.16184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3665
7.9561 6.9560 4.5759 2.5688 2.5688 2.0158 2.0158 1.8674 1.8674 1.2277
1.2277 0.8582 0.8582 1.2663 0.8434 0.8434 1.1268 1.1268 1.0158 1.0158
1.0343 1.0343 0.8837 0.8837 0.8358 0.7104 0.7104 0.7082 0.7082 0.6004
0.6004 0.6325 0.6027 0.5583 0.5583 0.2435 0.3283 0.4435 0.3567 0.3567
0.4011 0.4011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22479.06938950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40310294
PAW double counting = 18953.66938019 -18809.23219376
entropy T*S EENTRO = 0.03934084
eigenvalues EBANDS = -2148.09369263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63383518 eV
energy without entropy = -383.67317602 energy(sigma->0) = -383.64694879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1496367E-03 (-0.1009472E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1614943 magnetization
Broyden mixing:
rms(total) = 0.15545E-01 rms(broyden)= 0.15545E-01
rms(prec ) = 0.16579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3591
7.9606 6.9950 4.5810 2.5654 2.5654 2.0228 2.0228 1.8667 1.8667 1.2172
1.2172 1.0876 1.0876 0.8630 0.8630 1.2823 1.1245 1.1245 1.0161 1.0161
1.0345 1.0345 0.8851 0.8851 0.8389 0.7142 0.7142 0.7119 0.7119 0.5970
0.5970 0.6261 0.5990 0.5544 0.5544 0.2435 0.4376 0.4376 0.3283 0.4448
0.4028 0.4028 0.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22479.01297532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40256182
PAW double counting = 18953.11585914 -18808.67843208
entropy T*S EENTRO = 0.03925118
eigenvalues EBANDS = -2148.14986631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63398481 eV
energy without entropy = -383.67323599 energy(sigma->0) = -383.64706854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1419091E-03 (-0.2982834E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1615666 magnetization
Broyden mixing:
rms(total) = 0.16377E-01 rms(broyden)= 0.16377E-01
rms(prec ) = 0.17457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
7.9712 6.8941 4.5929 2.5290 2.5290 1.8808 1.8808 1.8821 1.8821 1.3107
1.3107 1.1826 1.1826 0.5266 0.9040 0.9040 1.2673 1.1903 1.1903 1.0221
1.0221 0.9973 0.9973 0.8731 0.8731 0.7233 0.7233 0.8222 0.7297 0.7297
0.5970 0.5970 0.2435 0.6073 0.6073 0.3283 0.5256 0.5256 0.5321 0.5321
0.4851 0.4404 0.4063 0.4063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22478.95285632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40207523
PAW double counting = 18952.72553073 -18808.28791739
entropy T*S EENTRO = 0.03916474
eigenvalues EBANDS = -2148.20974046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63412672 eV
energy without entropy = -383.67329147 energy(sigma->0) = -383.64718164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6349186E-04 (-0.1202838E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1616058 magnetization
Broyden mixing:
rms(total) = 0.16535E-01 rms(broyden)= 0.16535E-01
rms(prec ) = 0.17603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4087
7.7672 7.9667 4.5783 2.2426 2.2426 2.4431 1.9042 1.9042 2.0030 2.0030
1.0881 1.0881 0.9353 0.9353 1.3618 0.2791 0.2791 1.1021 1.1021 0.9953
0.9953 0.5421 0.5421 0.9020 0.9020 0.7406 0.7406 0.2480 0.3052 0.3052
0.6447 0.6447 0.8016 0.3505 0.7303 0.5836 0.5836 0.5307 0.5307 0.5054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22479.00724108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40204617
PAW double counting = 18952.33583659 -18807.89818242
entropy T*S EENTRO = 0.03923670
eigenvalues EBANDS = -2148.15537594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63406323 eV
energy without entropy = -383.67329993 energy(sigma->0) = -383.64714213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.3700901E-05 (-0.1702229E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1616058 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16136.40791115
-Hartree energ DENC = -22478.99936765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40205971
PAW double counting = 18952.18219260 -18807.74449757
entropy T*S EENTRO = 0.03923170
eigenvalues EBANDS = -2148.16329507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63405953 eV
energy without entropy = -383.67329123 energy(sigma->0) = -383.64713676
--------------------------------------------------------------------------------------------------------
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 -57.2494 2 -57.3236 3 -57.2948 4 -58.0098 5 -57.9029
6 -58.3426 7 -92.9439 8 -92.9236 9 -93.1127 10 -92.9100
11 -92.8791 12 -93.6083 13 -93.9420 14 -93.4214 15 -92.9977
16 -93.1602 17 -79.3234 18 -79.7024 19 -79.9052 20 -79.4988
21 -80.0199 22 -80.1758 23 -80.9535 24 -80.6104 25 -72.0336
26 -72.2529 27 -72.4094 28 -72.1705 29 -72.6929 30 -72.2712
31 -41.3463 32 -41.2647 33 -43.3461 34 -41.0982 35 -41.0612
36 -41.1236 37 -41.1186 38 -41.1139 39 -41.1339 40 -44.2111
41 -43.7457 42 -39.8940 43 -39.8049 44 -39.9366 45 -39.9274
46 -39.8464 47 -39.8929 48 -42.9717 49 -42.9933 50 -43.1077
51 -43.1260 52 -42.1075 53 -42.0439 54 -43.8700 55 -41.6946
56 -41.6503 57 -41.7422 58 -42.1546 59 -42.1292 60 -42.1091
61 -45.2477 62 -45.0293 63 -40.1589 64 -40.1457 65 -40.0854
66 -40.0574 67 -40.0987 68 -40.0957 69 -43.4312 70 -43.3856
71 -43.0307 72 -43.0473
E-fermi : -5.2717 XC(G=0): -1.0508 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4768 2.00000
2 -24.9044 2.00000
3 -24.5752 2.00000
4 -24.3975 2.00000
5 -24.0634 2.00000
6 -24.0080 2.00000
7 -23.7906 2.00000
8 -23.4925 2.00000
9 -20.8461 2.00000
10 -20.5898 2.00000
11 -20.4603 2.00000
12 -20.4111 2.00000
13 -19.7981 2.00000
14 -19.6163 2.00000
15 -17.6346 2.00000
16 -17.1437 2.00000
17 -16.8133 2.00000
18 -16.7484 2.00000
19 -16.3020 2.00000
20 -16.0048 2.00000
21 -14.2176 2.00000
22 -13.8291 2.00000
23 -13.5092 2.00000
24 -13.0552 2.00000
25 -12.9969 2.00000
26 -12.8409 2.00000
27 -12.7211 2.00000
28 -12.5811 2.00000
29 -12.2104 2.00000
30 -12.0790 2.00000
31 -11.8302 2.00000
32 -11.7229 2.00000
33 -11.5575 2.00000
34 -11.4720 2.00000
35 -11.4599 2.00000
36 -11.3843 2.00000
37 -10.9442 2.00000
38 -10.5768 2.00000
39 -10.4622 2.00000
40 -10.4096 2.00000
41 -10.2063 2.00000
42 -10.0991 2.00000
43 -9.8706 2.00000
44 -9.8189 2.00000
45 -9.7498 2.00000
46 -9.7138 2.00000
47 -9.6620 2.00000
48 -9.6063 2.00000
49 -9.5247 2.00000
50 -9.5027 2.00000
51 -9.3569 2.00000
52 -9.2255 2.00000
53 -9.1776 2.00000
54 -9.1319 2.00000
55 -9.0013 2.00000
56 -8.9372 2.00000
57 -8.8509 2.00000
58 -8.7763 2.00000
59 -8.7241 2.00000
60 -8.5453 2.00000
61 -8.5266 2.00000
62 -8.5044 2.00000
63 -8.4294 2.00000
64 -8.3361 2.00000
65 -8.2604 2.00000
66 -8.2141 2.00000
67 -8.0399 2.00000
68 -7.8795 2.00000
69 -7.8320 2.00000
70 -7.7144 2.00000
71 -7.6140 2.00000
72 -7.5132 2.00000
73 -7.4503 2.00000
74 -7.4215 2.00000
75 -7.3305 2.00000
76 -7.2432 2.00000
77 -7.2112 2.00000
78 -7.1910 2.00000
79 -7.0328 2.00000
80 -6.9968 2.00000
81 -6.7789 2.00000
82 -6.6128 2.00000
83 -6.4831 2.00000
84 -6.4427 2.00000
85 -6.2845 2.00000
86 -6.2472 2.00000
87 -6.1493 2.00000
88 -5.8005 2.00119
89 -5.7723 2.00228
90 -5.4783 2.05647
91 -5.4622 2.03903
92 -5.4065 1.90103
93 -1.0858 -0.00000
94 -0.6199 -0.00000
95 -0.4399 -0.00000
96 -0.3492 -0.00000
97 -0.3166 -0.00000
98 -0.2162 -0.00000
99 -0.1112 -0.00000
100 0.1004 0.00000
101 0.1238 0.00000
102 0.1350 0.00000
103 0.1831 0.00000
104 0.2849 0.00000
105 0.3218 0.00000
106 0.3668 0.00000
107 0.4331 0.00000
108 0.4439 0.00000
109 0.4974 0.00000
110 0.5280 0.00000
111 0.5502 0.00000
112 0.6019 0.00000
113 0.6219 0.00000
114 0.6343 0.00000
115 0.7026 0.00000
116 0.7267 0.00000
117 0.7319 0.00000
118 0.7773 0.00000
119 0.8178 0.00000
120 0.8607 0.00000
121 0.8805 0.00000
122 0.9065 0.00000
123 0.9482 0.00000
124 0.9567 0.00000
125 0.9847 0.00000
126 1.0141 0.00000
127 1.0329 0.00000
128 1.0665 0.00000
129 1.0797 0.00000
--------------------------------------------------------------------------------------------------------
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
10.160 13.509 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.509 17.962 0.001 -0.004 -0.002 -0.002 0.012 0.006
0.001 0.001 -4.299 -0.002 0.001 8.412 0.004 -0.002
-0.003 -0.004 -0.002 -4.294 -0.002 0.004 8.404 0.003
-0.001 -0.002 0.001 -0.002 -4.292 -0.002 0.003 8.400
-0.002 -0.002 8.412 0.004 -0.002 -18.595 -0.008 0.004
0.009 0.012 0.004 8.404 0.003 -0.008 -18.579 -0.007
0.005 0.006 -0.002 0.003 8.400 0.004 -0.007 -18.572
total augmentation occupancy for first ion, spin component: 1
7.283 -3.088 0.058 -0.173 -0.094 0.008 -0.026 -0.015
-3.088 1.334 -0.041 0.137 0.074 -0.004 0.015 0.008
0.058 -0.041 1.597 -0.001 0.000 0.140 0.005 -0.003
-0.173 0.137 -0.001 1.598 -0.008 0.005 0.129 0.003
-0.094 0.074 0.000 -0.008 1.609 -0.003 0.003 0.126
0.008 -0.004 0.140 0.005 -0.003 0.012 0.001 -0.000
-0.026 0.015 0.005 0.129 0.003 0.001 0.011 0.000
-0.015 0.008 -0.003 0.003 0.126 -0.000 0.000 0.010
------------------------ 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 4680.68946 5594.24611 5861.45995 1744.52776 965.10001 -2188.86188
Hartree 6430.22244 7666.74526 8384.16860 1481.71345 794.04727 -2004.44206
E(xc) -723.14874 -723.90970 -725.15755 0.70829 0.41621 -0.21089
Local -13044.57814-15238.85640-16281.49035 -3201.21692 -1731.62479 4197.06430
n-local -65.72209 -62.78219 -66.33309 0.45119 0.38827 0.51851
augment 8.25034 9.84715 13.50087 -1.28469 -1.09149 -0.10575
Kinetic 2692.19844 2730.76376 2789.51735 -23.56204 -27.39193 -4.19373
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3255419 -11.1832639 -11.5714759 1.3370317 -0.1564475 -0.2314927
in kB -1.6601302 -1.9908413 -2.0599507 0.2380180 -0.0278507 -0.0412103
external PRESSURE = -1.9036407 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
-----------------------------------------------------------------------------------------------
0.118E+03 -.325E+02 0.113E+03 -.116E+03 0.319E+02 -.110E+03 -.151E+01 0.598E+00 -.288E+01 -.778E-02 0.183E-01 -.150E+00
0.545E+00 0.155E+03 -.763E+02 -.164E+01 -.152E+03 0.754E+02 0.109E+01 -.280E+01 0.887E+00 -.440E-02 -.172E+00 0.452E-01
0.279E+02 0.132E+03 0.281E+02 -.292E+02 -.129E+03 -.276E+02 0.120E+01 -.266E+01 -.429E+00 0.722E-01 -.474E-01 -.410E-01
-.189E+03 -.177E+02 0.546E+02 0.186E+03 0.177E+02 -.523E+02 0.289E+01 -.466E-01 -.226E+01 0.104E-01 -.243E-02 -.286E-02
-.111E+03 0.548E+02 -.175E+03 0.110E+03 -.539E+02 0.172E+03 0.642E+00 -.857E+00 0.278E+01 0.180E-01 -.101E-01 -.488E-02
-.127E+03 -.968E+02 -.139E+03 0.126E+03 0.962E+02 0.136E+03 0.924E+00 0.654E+00 0.262E+01 0.122E-01 0.250E-02 -.129E-02
0.357E+02 0.268E+02 -.255E+01 -.320E+02 -.279E+02 0.216E+01 -.361E+01 0.110E+01 0.374E+00 -.117E+00 -.683E-01 -.496E-01
0.709E+02 0.134E+02 0.463E+02 -.718E+02 -.164E+02 -.477E+02 0.905E+00 0.290E+01 0.138E+01 0.993E-01 0.107E-01 -.530E-01
0.175E+03 -.140E+03 -.227E+02 -.177E+03 0.142E+03 0.236E+02 0.217E+01 -.203E+01 -.877E+00 -.928E-01 -.107E+00 0.216E-01
0.616E+02 0.709E+02 -.137E+03 -.611E+02 -.719E+02 0.140E+03 -.393E+00 0.901E+00 -.223E+01 -.388E-01 0.203E-01 -.731E-01
0.896E+02 0.178E+03 0.111E+01 -.896E+02 -.180E+03 -.222E+01 -.394E-01 0.209E+01 0.109E+01 -.405E-01 0.596E-01 0.292E-01
-.131E+03 -.708E+00 -.464E+02 0.133E+03 0.245E+01 0.492E+02 -.178E+01 -.169E+01 -.286E+01 0.148E-01 -.103E-01 -.656E-02
-.134E+03 -.768E+02 -.322E+02 0.136E+03 0.754E+02 0.345E+02 -.231E+01 0.147E+01 -.228E+01 0.126E-01 0.874E-03 -.290E-02
-.148E+02 0.407E+02 0.188E+03 0.135E+02 -.421E+02 -.192E+03 0.130E+01 0.144E+01 0.364E+01 0.324E-02 -.346E-01 0.206E-02
0.329E+02 0.138E+03 -.678E+02 -.347E+02 -.139E+03 0.694E+02 0.170E+01 0.110E+01 -.170E+01 -.140E-01 -.388E-01 -.742E-01
-.143E+03 0.156E+03 -.508E+02 0.145E+03 -.157E+03 0.518E+02 -.178E+01 0.104E+01 -.961E+00 -.328E-01 -.679E-02 -.525E-02
0.904E+02 -.202E+03 -.278E+03 -.117E+03 0.209E+03 0.305E+03 0.264E+02 -.745E+01 -.269E+02 -.241E-02 0.109E+00 0.104E+00
0.172E+03 -.667E+02 0.664E+02 -.173E+03 0.651E+02 -.809E+02 0.103E+01 0.175E+01 0.146E+02 -.328E+00 -.115E+00 0.100E-02
0.667E+00 -.171E+03 -.230E+03 -.302E+02 0.173E+03 0.250E+03 0.294E+02 -.185E+01 -.200E+02 0.170E+00 0.631E-01 0.653E-02
0.140E+03 -.228E+03 0.262E+03 -.171E+03 0.248E+03 -.276E+03 0.305E+02 -.200E+02 0.141E+02 0.842E-01 0.451E-01 -.757E-01
0.643E+02 -.667E+02 0.143E+02 -.937E+02 0.466E+02 -.133E+02 0.294E+02 0.200E+02 -.996E+00 0.351E-01 -.102E-01 -.163E-01
-.124E+03 0.641E+02 0.993E+02 0.128E+03 -.659E+02 -.982E+02 -.308E+01 0.186E+01 -.112E+01 0.163E-01 -.386E-01 -.131E-01
0.864E+02 -.253E+03 0.321E+02 -.993E+02 0.224E+03 -.339E+02 0.130E+02 0.290E+02 0.172E+01 0.245E-01 0.793E-02 -.693E-02
-.224E+03 -.212E+03 0.190E+03 0.217E+03 0.201E+03 -.226E+03 0.676E+01 0.110E+02 0.360E+02 0.136E-01 0.577E-02 -.188E-02
0.131E+03 0.523E+02 -.532E+02 -.130E+03 -.534E+02 0.535E+02 -.663E+00 0.105E+01 -.370E+00 -.845E-01 -.366E-01 0.223E-02
0.144E+03 0.103E+03 0.162E+03 -.146E+03 -.118E+03 -.160E+03 0.133E+01 0.151E+02 -.131E+01 -.357E-01 -.167E-01 0.501E-01
0.194E+03 -.202E+02 -.108E+03 -.189E+03 0.112E+02 0.119E+03 -.415E+01 0.900E+01 -.113E+02 0.304E-01 -.392E-01 -.141E-01
-.669E+02 0.132E+03 0.324E+02 0.670E+02 -.133E+03 -.330E+02 -.477E-01 0.935E+00 0.559E+00 -.260E-01 -.382E-01 -.244E-01
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0.702E+02 0.178E+03 0.802E+02 -.757E+02 -.182E+03 -.671E+02 0.555E+01 0.440E+01 -.130E+02 -.315E-02 -.165E-01 0.276E-01
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0.537E+02 -.717E+02 0.391E+02 -.560E+02 0.764E+02 -.403E+02 0.223E+01 -.466E+01 0.128E+01 -.207E-01 0.380E-01 -.323E-01
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0.198E+02 0.455E+02 -.703E+02 -.220E+02 -.468E+02 0.749E+02 0.229E+01 0.138E+01 -.468E+01 -.231E-01 -.339E-01 0.401E-01
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0.274E+02 0.502E+02 0.632E+02 -.289E+02 -.526E+02 -.677E+02 0.137E+01 0.239E+01 0.458E+01 0.109E-01 -.991E-02 -.957E-02
0.833E+01 0.673E+02 -.417E+02 -.933E+01 -.707E+02 0.457E+02 0.966E+00 0.349E+01 -.398E+01 0.160E-01 -.134E-01 -.589E-02
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-.587E+02 -.286E+02 0.635E+02 0.667E+02 0.284E+02 -.655E+02 -.795E+01 0.120E+00 0.204E+01 0.766E-02 0.253E-02 -.732E-02
0.266E+02 -.496E+02 -.382E+02 -.267E+02 0.515E+02 0.406E+02 0.473E-01 -.186E+01 -.246E+01 -.188E-01 -.166E-01 0.599E-03
0.544E+02 -.402E+02 0.319E+02 -.562E+02 0.414E+02 -.341E+02 0.179E+01 -.117E+01 0.224E+01 -.946E-02 -.158E-01 0.547E-02
0.228E+02 0.527E+02 -.278E+02 -.232E+02 -.557E+02 0.283E+02 0.423E+00 0.303E+01 -.490E+00 -.391E-02 0.148E-01 -.107E-01
-.669E+01 -.642E+01 -.515E+02 0.869E+01 0.763E+01 0.536E+02 -.198E+01 -.120E+01 -.208E+01 -.165E-01 -.464E-02 -.118E-01
-.117E+02 0.555E+02 -.204E+01 0.144E+02 -.570E+02 0.223E+01 -.266E+01 0.153E+01 -.191E+00 -.180E-01 0.612E-02 0.492E-04
0.483E+02 0.504E+02 -.469E+01 -.506E+02 -.522E+02 0.549E+01 0.231E+01 0.187E+01 -.805E+00 0.449E-02 0.164E-01 0.261E-03
-.303E+02 -.312E+01 0.685E+02 0.361E+02 0.513E+01 -.724E+02 -.574E+01 -.200E+01 0.386E+01 -.210E-01 -.810E-02 0.128E-01
0.885E+02 -.227E+02 0.489E+02 -.945E+02 0.260E+02 -.513E+02 0.595E+01 -.325E+01 0.238E+01 0.108E-01 -.991E-02 0.127E-01
0.338E+02 -.794E+02 -.320E+02 -.340E+02 0.864E+02 0.337E+02 0.175E+00 -.699E+01 -.169E+01 0.188E-02 -.332E-01 -.845E-02
0.934E+02 0.174E+02 0.230E+02 -.994E+02 -.194E+02 -.265E+02 0.597E+01 0.200E+01 0.346E+01 0.287E-01 0.429E-02 0.117E-01
-.989E+02 0.150E+02 -.654E+01 0.104E+03 -.168E+02 0.778E+01 -.484E+01 0.173E+01 -.123E+01 0.810E-03 -.232E-03 -.571E-03
-.369E+02 -.854E+01 0.835E+02 0.368E+02 0.858E+01 -.888E+02 0.153E+00 -.278E-01 0.529E+01 0.207E-02 -.589E-03 -.274E-04
0.783E+01 -.885E+02 0.899E+01 -.706E+01 0.962E+02 -.948E+01 -.816E+00 -.761E+01 0.482E+00 0.445E-02 0.224E-03 -.211E-02
-.777E+02 0.383E+02 -.391E+02 0.823E+02 -.410E+02 0.395E+02 -.465E+01 0.267E+01 -.328E+00 0.194E-02 -.157E-02 -.885E-03
0.172E+02 0.507E+02 -.562E+02 -.211E+02 -.542E+02 0.577E+02 0.387E+01 0.348E+01 -.147E+01 0.482E-02 -.287E-02 -.124E-02
-.246E+02 -.296E+02 -.775E+02 0.247E+02 0.335E+02 0.812E+02 -.968E-01 -.389E+01 -.368E+01 0.424E-02 -.142E-02 -.702E-04
-.152E+02 -.769E+02 -.411E+02 0.144E+02 0.820E+02 0.425E+02 0.779E+00 -.512E+01 -.140E+01 0.243E-02 0.730E-03 -.219E-03
-.866E+02 -.596E+01 -.333E+02 0.919E+02 0.485E+01 0.341E+02 -.522E+01 0.112E+01 -.764E+00 0.141E-02 0.463E-03 -.245E-03
0.629E+00 0.617E+01 -.708E+02 -.341E+01 -.913E+01 0.743E+02 0.279E+01 0.296E+01 -.354E+01 0.324E-02 0.552E-03 0.852E-04
0.423E+02 -.123E+03 0.907E+01 -.454E+02 0.131E+03 -.957E+01 0.308E+01 -.774E+01 0.490E+00 0.238E-02 0.356E-02 -.110E-02
-.826E+02 -.960E+02 -.180E+02 0.873E+02 0.102E+03 0.209E+02 -.472E+01 -.617E+01 -.300E+01 0.114E-02 0.167E-03 -.618E-03
0.345E+02 0.936E+01 0.466E+02 -.375E+02 -.940E+01 -.475E+02 0.296E+01 0.603E-01 0.911E+00 0.405E-02 -.904E-02 -.966E-04
-.320E+02 -.478E+01 0.642E+02 0.338E+02 0.546E+01 -.666E+02 -.181E+01 -.650E+00 0.242E+01 -.111E-02 -.506E-02 0.146E-02
-.130E+02 0.541E+02 -.348E+02 0.142E+02 -.563E+02 0.367E+02 -.116E+01 0.212E+01 -.190E+01 -.462E-02 0.952E-03 -.136E-01
0.330E+02 0.196E+02 -.227E+02 -.354E+02 -.181E+02 0.241E+02 0.233E+01 -.156E+01 -.137E+01 0.616E-02 -.104E-01 -.130E-01
-.375E+02 0.240E+02 -.494E+02 0.381E+02 -.238E+02 0.525E+02 -.565E+00 -.217E+00 -.301E+01 -.317E-02 -.115E-02 -.201E-02
-.324E+02 0.597E+02 0.879E+01 0.326E+02 -.626E+02 -.964E+01 -.271E+00 0.294E+01 0.848E+00 -.660E-02 0.899E-03 -.104E-02
-.757E+02 -.482E+02 -.251E+02 0.787E+02 0.539E+02 0.284E+02 -.296E+01 -.574E+01 -.327E+01 0.265E-03 0.323E-02 0.223E-02
-.474E+02 0.603E+01 0.875E+02 0.481E+02 -.568E+01 -.946E+02 -.697E+00 -.349E+00 0.718E+01 -.239E-02 -.101E-02 -.510E-02
0.598E+02 -.410E+01 0.612E+02 -.647E+02 0.733E+01 -.655E+02 0.483E+01 -.319E+01 0.426E+01 0.309E-01 -.218E-01 0.276E-01
-.313E+02 0.782E+02 0.505E+02 0.350E+02 -.834E+02 -.540E+02 -.363E+01 0.510E+01 0.352E+01 -.225E-01 0.311E-01 0.237E-01
-----------------------------------------------------------------------------------------------
-.105E+03 -.541E+02 0.634E+01 0.604E-12 0.483E-12 -.192E-12 0.105E+03 0.548E+02 -.598E+01 -.125E+00 -.607E+00 -.383E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96358 11.32532 6.18881 -0.062420 -0.028924 0.101976
10.84020 9.08738 8.36864 -0.011859 0.045260 -0.000358
13.70675 9.89425 5.90354 -0.073351 -0.033814 0.009200
18.78506 12.53213 5.25593 0.038909 0.027034 -0.008876
17.79178 10.64215 7.54295 0.010223 -0.000979 0.024658
19.12784 14.63748 7.56571 0.024690 0.006468 0.006073
10.27090 10.79506 7.85064 -0.015823 -0.039254 -0.061682
12.80800 11.52415 6.12733 0.073976 -0.081641 -0.065277
7.11196 10.85113 8.36040 -0.016425 0.042520 -0.005622
5.85639 9.12217 10.48303 0.016629 -0.028181 0.035586
6.54312 7.93529 7.74453 0.007082 -0.038315 0.002711
17.48824 11.29324 5.82068 0.024197 0.035388 -0.002972
18.59912 14.30124 5.80454 0.016112 0.012080 -0.003626
17.28445 8.78847 3.72225 -0.025800 -0.067699 0.018173
16.35277 6.09793 4.71849 -0.109573 -0.115742 -0.155978
19.29825 6.71618 4.74483 -0.099476 -0.003946 0.020405
10.67280 11.92723 8.99109 0.033241 -0.010873 -0.038871
8.62275 10.76488 7.74002 0.045586 0.017298 0.013514
13.20569 12.22521 7.60849 -0.043411 -0.031412 -0.021594
13.18395 12.55393 4.87717 -0.054990 -0.030081 -0.002516
16.02569 12.09378 5.74508 0.006362 -0.108418 0.025883
17.46723 10.00760 4.80883 -0.013183 0.017171 -0.008027
16.95285 14.60426 5.63762 0.015665 0.003901 -0.007677
19.41266 15.29631 4.75281 0.039409 0.019938 0.003720
6.52919 9.28879 8.87173 -0.008649 -0.016136 0.000611
6.36060 8.35693 6.08825 0.018956 0.006625 -0.015575
4.34303 9.90083 10.78773 0.004971 0.010091 0.008672
17.65898 7.22550 4.36964 0.104739 0.092323 0.015457
20.52766 7.63836 3.97596 0.037243 0.030719 -0.048766
15.63640 5.23308 3.41007 0.034630 0.060126 0.142217
10.67101 10.60839 5.40353 -0.022350 0.017448 0.021524
10.50359 12.29425 5.93199 -0.024370 -0.000810 -0.006638
11.56910 12.29327 8.84096 -0.026055 -0.020831 0.012115
10.58155 8.31616 7.62701 -0.002210 0.028786 0.017802
10.36905 8.81004 9.32384 -0.000484 -0.002085 -0.015618
11.93010 9.06531 8.51881 -0.026126 0.001616 0.000967
14.78866 10.06936 5.86278 -0.035093 -0.060896 0.001579
13.41387 9.40795 4.95916 -0.020834 0.026166 0.030831
13.50254 9.18921 6.72225 -0.024422 -0.002295 0.003056
14.13817 12.48278 7.69742 0.035307 -0.026362 0.003774
14.13077 12.52475 4.65148 0.067718 -0.038420 -0.016527
7.06445 11.73697 9.56424 -0.007229 -0.000630 -0.009369
6.24556 11.41368 7.28464 -0.000884 0.002236 0.010330
5.65605 7.65959 10.69803 0.011369 0.015146 -0.002314
6.80277 9.70672 11.47438 -0.000764 -0.003573 -0.009440
7.84090 7.20065 7.83318 -0.013775 0.010109 -0.001362
5.41360 7.04479 8.14534 0.002379 0.006097 -0.001966
7.17099 8.65326 5.54970 0.002185 0.000042 -0.000534
5.52207 8.82886 5.75893 -0.015952 0.010256 -0.008102
4.31863 10.89318 11.01114 0.005746 0.021269 0.006496
3.50200 9.62512 10.28569 -0.018487 -0.012309 -0.012006
19.79426 12.17664 5.52338 0.010903 0.011374 0.002871
18.74293 12.54497 4.15189 0.019045 0.010890 -0.015304
16.16060 13.07183 5.68383 -0.035230 0.074977 -0.013376
18.74959 10.10240 7.60038 -0.001646 0.002448 -0.004040
16.99891 9.93761 7.83660 -0.015885 0.007607 -0.009921
17.81325 11.45143 8.28832 -0.000364 0.008020 0.005018
18.96690 15.69261 7.83803 0.011926 -0.001586 0.004586
20.19441 14.40808 7.70967 0.015926 0.006541 0.026000
18.55438 14.02532 8.27871 0.005835 0.000861 -0.024497
16.61783 15.51272 5.58710 0.033098 0.004781 -0.003841
19.95298 16.00678 5.12962 0.021166 0.030312 -0.010737
15.85747 8.74237 3.28818 -0.012553 0.015002 -0.000471
18.16143 9.10306 2.55972 0.018143 0.022128 -0.003574
16.94857 5.08079 5.63375 0.018385 -0.000007 0.023292
15.24645 6.85390 5.36497 -0.015806 0.022869 0.019136
19.57712 6.83625 6.20714 0.011498 0.006705 0.007987
19.41329 5.28826 4.32179 -0.001378 0.002722 -0.002104
20.93245 8.45103 4.43025 0.009586 0.006067 0.001424
20.61803 7.69522 2.96489 -0.005332 0.002130 0.023798
14.96526 5.69155 2.79883 -0.011155 0.017109 -0.015504
16.15824 4.52138 2.90491 0.020508 -0.013441 -0.016783
-----------------------------------------------------------------------------------
total drift: 0.019655 0.020486 -0.018750
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.6340595303 eV
energy without entropy= -383.6732912314 energy(sigma->0) = -383.64713676
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.500 0.013 2.185
2 0.673 1.506 0.017 2.196
3 0.672 1.506 0.017 2.195
4 0.671 1.494 0.013 2.179
5 0.672 1.505 0.017 2.194
6 0.671 1.505 0.017 2.194
7 0.667 0.958 0.333 1.958
8 0.674 0.962 0.316 1.951
9 0.673 0.966 0.276 1.916
10 0.679 0.981 0.236 1.896
11 0.679 0.980 0.236 1.896
12 0.664 0.959 0.336 1.959
13 0.672 0.959 0.317 1.949
14 0.671 0.964 0.276 1.911
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.239 1.897
17 1.246 2.953 0.011 4.209
18 1.233 2.980 0.004 4.217
19 1.244 2.945 0.010 4.199
20 1.247 2.941 0.011 4.199
21 1.244 2.950 0.010 4.204
22 1.230 2.989 0.004 4.222
23 1.239 2.962 0.009 4.210
24 1.245 2.945 0.011 4.201
25 0.976 2.185 0.006 3.167
26 0.962 2.239 0.014 3.214
27 0.964 2.229 0.014 3.207
28 0.974 2.195 0.006 3.175
29 0.959 2.244 0.014 3.217
30 0.961 2.235 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.165
38 0.161 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 0.153 0.006 0.000 0.159
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 0.145 0.006 0.000 0.151
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 0.153 0.006 0.000 0.159
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 0.152
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 55.81 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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): 358.401
User time (sec): 350.420
System time (sec): 7.980
Elapsed time (sec): 358.470
Maximum memory used (kb): 2997512.
Average memory used (kb): N/A
Minor page faults: 365108
Major page faults: 0
Voluntary context switches: 3868