./iterations/neb0_image05_iter2_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 22:40:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.551 0.581 0.491- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.608 0.575 0.442- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.279 0.524 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.268- 41 0.97 8 1.67
21 0.606 0.583 0.333- 54 0.98 12 1.65
22 0.628 0.500 0.467- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76
26 0.343 0.460 0.566- 48 1.02 49 1.02 11 1.73
27 0.469 0.555 0.364- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.74 15 1.75 16 1.76
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72
30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.544 0.152- 17 0.98
34 0.260 0.374 0.339- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.102 0.585 0.294- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.471 0.423 0.410- 10 1.50
45 0.450 0.458 0.261- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.359 0.491 0.610- 26 1.02
50 0.492 0.570 0.318- 27 1.02
51 0.475 0.577 0.424- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.681 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.564- 5 1.10
56 0.529 0.544 0.460- 5 1.10
57 0.536 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.751 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.494- 14 1.49
65 0.532 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 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)
0.212829660 0.527273690 0.322379300
0.264795300 0.397110390 0.273518490
0.134597080 0.456070860 0.223628400
0.647367070 0.638530250 0.490325380
0.550779340 0.580832440 0.491430180
0.597424620 0.775618300 0.490173460
0.266771050 0.490308400 0.280529180
0.166124080 0.535798460 0.241409120
0.358214560 0.539485630 0.356595520
0.447405580 0.475055290 0.357393630
0.372573980 0.422393460 0.481030990
0.607875300 0.574690210 0.442395340
0.644999370 0.725167440 0.445458890
0.638185720 0.422072040 0.438768920
0.573295700 0.320677010 0.368377780
0.568192510 0.366584370 0.563397690
0.279394570 0.523521440 0.182789070
0.306714910 0.510575870 0.351547590
0.190626970 0.561591860 0.147105260
0.130778390 0.596966040 0.268238530
0.605607530 0.582968150 0.332744570
0.627559720 0.499932070 0.466662950
0.640678500 0.714434290 0.335006690
0.692645500 0.766523580 0.461134860
0.392961160 0.476578820 0.398230020
0.343461640 0.460225470 0.566436180
0.469372580 0.554784530 0.363574600
0.592851710 0.369879300 0.456894890
0.603393800 0.385336660 0.650344660
0.608343740 0.257986300 0.331118200
0.201211340 0.498680830 0.380886190
0.220643790 0.578112220 0.346581370
0.253812460 0.543508350 0.152047830
0.259639900 0.374176410 0.339406510
0.296521430 0.378137970 0.246721280
0.238019550 0.380014220 0.228806190
0.108074890 0.462232020 0.173579870
0.119064280 0.438305800 0.285799200
0.157004870 0.416272230 0.200002060
0.172149840 0.584703180 0.103864880
0.102401730 0.584588970 0.294346370
0.374612610 0.559474390 0.266661260
0.357082930 0.598371370 0.417685450
0.471419210 0.422625350 0.410014040
0.449509200 0.457728230 0.260579920
0.341089280 0.373222540 0.440771190
0.412042040 0.388157620 0.520346880
0.311838400 0.476685840 0.555502530
0.359485190 0.490590160 0.610468170
0.492239610 0.569702960 0.317522730
0.475192620 0.576913050 0.423537170
0.643227290 0.640070760 0.563402000
0.681427620 0.619706060 0.477866180
0.617908150 0.625331770 0.310941980
0.550956030 0.570860470 0.563567420
0.528702250 0.543888430 0.459650150
0.536354110 0.630809260 0.480603190
0.596678420 0.826056850 0.460801570
0.599489120 0.781142740 0.563104410
0.565362580 0.751450600 0.474972990
0.648730590 0.751809800 0.297053700
0.692974750 0.801574030 0.505751230
0.649733010 0.417007020 0.342040450
0.677364110 0.401687420 0.493556250
0.531524600 0.288646130 0.401270220
0.565137980 0.363531260 0.288802210
0.531008700 0.415975510 0.569574190
0.550974870 0.297183770 0.575100120
0.609976460 0.433926900 0.665305870
0.630404630 0.356226120 0.663432610
0.632964750 0.269034530 0.286871350
0.617901040 0.220207180 0.372368610
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)
0.21282966 0.52727369 0.32237930
0.26479530 0.39711039 0.27351849
0.13459708 0.45607086 0.22362840
0.64736707 0.63853025 0.49032538
0.55077934 0.58083244 0.49143018
0.59742462 0.77561830 0.49017346
0.26677105 0.49030840 0.28052918
0.16612408 0.53579846 0.24140912
0.35821456 0.53948563 0.35659552
0.44740558 0.47505529 0.35739363
0.37257398 0.42239346 0.48103099
0.60787530 0.57469021 0.44239534
0.64499937 0.72516744 0.44545889
0.63818572 0.42207204 0.43876892
0.57329570 0.32067701 0.36837778
0.56819251 0.36658437 0.56339769
0.27939457 0.52352144 0.18278907
0.30671491 0.51057587 0.35154759
0.19062697 0.56159186 0.14710526
0.13077839 0.59696604 0.26823853
0.60560753 0.58296815 0.33274457
0.62755972 0.49993207 0.46666295
0.64067850 0.71443429 0.33500669
0.69264550 0.76652358 0.46113486
0.39296116 0.47657882 0.39823002
0.34346164 0.46022547 0.56643618
0.46937258 0.55478453 0.36357460
0.59285171 0.36987930 0.45689489
0.60339380 0.38533666 0.65034466
0.60834374 0.25798630 0.33111820
0.20121134 0.49868083 0.38088619
0.22064379 0.57811222 0.34658137
0.25381246 0.54350835 0.15204783
0.25963990 0.37417641 0.33940651
0.29652143 0.37813797 0.24672128
0.23801955 0.38001422 0.22880619
0.10807489 0.46223202 0.17357987
0.11906428 0.43830580 0.28579920
0.15700487 0.41627223 0.20000206
0.17214984 0.58470318 0.10386488
0.10240173 0.58458897 0.29434637
0.37461261 0.55947439 0.26666126
0.35708293 0.59837137 0.41768545
0.47141921 0.42262535 0.41001404
0.44950920 0.45772823 0.26057992
0.34108928 0.37322254 0.44077119
0.41204204 0.38815762 0.52034688
0.31183840 0.47668584 0.55550253
0.35948519 0.49059016 0.61046817
0.49223961 0.56970296 0.31752273
0.47519262 0.57691305 0.42353717
0.64322729 0.64007076 0.56340200
0.68142762 0.61970606 0.47786618
0.61790815 0.62533177 0.31094198
0.55095603 0.57086047 0.56356742
0.52870225 0.54388843 0.45965015
0.53635411 0.63080926 0.48060319
0.59667842 0.82605685 0.46080157
0.59948912 0.78114274 0.56310441
0.56536258 0.75145060 0.47497299
0.64873059 0.75180980 0.29705370
0.69297475 0.80157403 0.50575123
0.64973301 0.41700702 0.34204045
0.67736411 0.40168742 0.49355625
0.53152460 0.28864613 0.40127022
0.56513798 0.36353126 0.28880221
0.53100870 0.41597551 0.56957419
0.55097487 0.29718377 0.57510012
0.60997646 0.43392690 0.66530587
0.63040463 0.35622612 0.66343261
0.63296475 0.26903453 0.28687135
0.61790104 0.22020718 0.37236861
position of ions in cartesian coordinates (Angst):
6.38488980 10.54547380 4.83568950
7.94385900 7.94220780 4.10277735
4.03791240 9.12141720 3.35442600
19.42101210 12.77060500 7.35488070
16.52338020 11.61664880 7.37145270
17.92273860 15.51236600 7.35260190
8.00313150 9.80616800 4.20793770
4.98372240 10.71596920 3.62113680
10.74643680 10.78971260 5.34893280
13.42216740 9.50110580 5.36090445
11.17721940 8.44786920 7.21546485
18.23625900 11.49380420 6.63593010
19.34998110 14.50334880 6.68188335
19.14557160 8.44144080 6.58153380
17.19887100 6.41354020 5.52566670
17.04577530 7.33168740 8.45096535
8.38183710 10.47042880 2.74183605
9.20144730 10.21151740 5.27321385
5.71880910 11.23183720 2.20657890
3.92335170 11.93932080 4.02357795
18.16822590 11.65936300 4.99116855
18.82679160 9.99864140 6.99994425
19.22035500 14.28868580 5.02510035
20.77936500 15.33047160 6.91702290
11.78883480 9.53157640 5.97345030
10.30384920 9.20450940 8.49654270
14.08117740 11.09569060 5.45361900
17.78555130 7.39758600 6.85342335
18.10181400 7.70673320 9.75516990
18.25031220 5.15972600 4.96677300
6.03634020 9.97361660 5.71329285
6.61931370 11.56224440 5.19872055
7.61437380 10.87016700 2.28071745
7.78919700 7.48352820 5.09109765
8.89564290 7.56275940 3.70081920
7.14058650 7.60028440 3.43209285
3.24224670 9.24464040 2.60369805
3.57192840 8.76611600 4.28698800
4.71014610 8.32544460 3.00003090
5.16449520 11.69406360 1.55797320
3.07205190 11.69177940 4.41519555
11.23837830 11.18948780 3.99991890
10.71248790 11.96742740 6.26528175
14.14257630 8.45250700 6.15021060
13.48527600 9.15456460 3.90869880
10.23267840 7.46445080 6.61156785
12.36126120 7.76315240 7.80520320
9.35515200 9.53371680 8.33253795
10.78455570 9.81180320 9.15702255
14.76718830 11.39405920 4.76284095
14.25577860 11.53826100 6.35305755
19.29681870 12.80141520 8.45103000
20.44282860 12.39412120 7.16799270
18.53724450 12.50663540 4.66412970
16.52868090 11.41720940 8.45351130
15.86106750 10.87776860 6.89475225
16.09062330 12.61618520 7.20904785
17.90035260 16.52113700 6.91202355
17.98467360 15.62285480 8.44656615
16.96087740 15.02901200 7.12459485
19.46191770 15.03619600 4.45580550
20.78924250 16.03148060 7.58626845
19.49199030 8.34014040 5.13060675
20.32092330 8.03374840 7.40334375
15.94573800 5.77292260 6.01905330
16.95413940 7.27062520 4.33203315
15.93026100 8.31951020 8.54361285
16.52924610 5.94367540 8.62650180
18.29929380 8.67853800 9.97958805
18.91213890 7.12452240 9.95148915
18.98894250 5.38069060 4.30307025
18.53703120 4.40414360 5.58552915
--------------------------------------------------------------------------------------------------------
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 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2398
Maximum index for augmentation-charges 1418 (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 : 330
total energy-change (2. order) : 0.1450146E+04 (-0.4420748E+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 = 14623.62997727
-Hartree energ DENC = -20141.28585793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06602922
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01026288
eigenvalues EBANDS = -1102.12397365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.14638997 eV
energy without entropy = 1450.13612709 energy(sigma->0) = 1450.14296901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217416E+04 (-0.1142779E+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 = 14623.62997727
-Hartree energ DENC = -20141.28585793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06602922
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06032265
eigenvalues EBANDS = -2319.59011200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.73031140 eV
energy without entropy = 232.66998874 energy(sigma->0) = 232.71020384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5974137E+03 (-0.5941111E+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 = 14623.62997727
-Hartree energ DENC = -20141.28585793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06602922
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02149394
eigenvalues EBANDS = -2916.96502285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.68342818 eV
energy without entropy = -364.70492211 energy(sigma->0) = -364.69059282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6851339E+02 (-0.6827627E+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 = 14623.62997727
-Hartree energ DENC = -20141.28585793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06602922
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03918693
eigenvalues EBANDS = -2985.49610484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.19681717 eV
energy without entropy = -433.23600410 energy(sigma->0) = -433.20987948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1506815E+01 (-0.1504032E+01)
number of electron 184.0000124 magnetization
augmentation part 8.2870479 magnetization
Broyden mixing:
rms(total) = 0.42605E+01 rms(broyden)= 0.42580E+01
rms(prec ) = 0.44203E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20141.28585793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06602922
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03949884
eigenvalues EBANDS = -2987.00323213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.70363256 eV
energy without entropy = -434.74313139 energy(sigma->0) = -434.71679884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4579748E+02 (-0.1479408E+02)
number of electron 184.0000101 magnetization
augmentation part 6.3914410 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20569.37835740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.32076890
PAW double counting = 10120.80727309 -9975.31388379
entropy T*S EENTRO = 0.04890922
eigenvalues EBANDS = -2533.26254514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.90615224 eV
energy without entropy = -388.95506146 energy(sigma->0) = -388.92245531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3424684E+01 (-0.1345643E+01)
number of electron 184.0000100 magnetization
augmentation part 6.1008593 magnetization
Broyden mixing:
rms(total) = 0.10406E+01 rms(broyden)= 0.10404E+01
rms(prec ) = 0.10659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
1.2862 1.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20711.87586992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.47903701
PAW double counting = 15011.19350909 -14866.41770219
entropy T*S EENTRO = 0.02941123
eigenvalues EBANDS = -2394.76153607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.48146799 eV
energy without entropy = -385.51087922 energy(sigma->0) = -385.49127174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1454356E+01 (-0.2346199E+00)
number of electron 184.0000102 magnetization
augmentation part 6.1961767 magnetization
Broyden mixing:
rms(total) = 0.43545E+00 rms(broyden)= 0.43538E+00
rms(prec ) = 0.45464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
2.2679 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20785.62055983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.45002621
PAW double counting = 17229.31298797 -17084.75157379
entropy T*S EENTRO = 0.03245133
eigenvalues EBANDS = -2323.32212666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.02711190 eV
energy without entropy = -384.05956323 energy(sigma->0) = -384.03792901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5446789E+00 (-0.1513742E+00)
number of electron 184.0000102 magnetization
augmentation part 6.1687091 magnetization
Broyden mixing:
rms(total) = 0.12692E+00 rms(broyden)= 0.12678E+00
rms(prec ) = 0.14525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
2.2874 1.1185 0.9418 0.9418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20868.22974375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60993916
PAW double counting = 18916.98233017 -18772.72945912
entropy T*S EENTRO = 0.01688215
eigenvalues EBANDS = -2244.00406450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48243302 eV
energy without entropy = -383.49931518 energy(sigma->0) = -383.48806041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8102600E-01 (-0.1560792E-01)
number of electron 184.0000102 magnetization
augmentation part 6.1597811 magnetization
Broyden mixing:
rms(total) = 0.95961E-01 rms(broyden)= 0.95918E-01
rms(prec ) = 0.11297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3007
2.2704 1.2057 0.9630 1.0324 1.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20886.01225091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06909330
PAW double counting = 18981.52200841 -18837.23882981
entropy T*S EENTRO = 0.03905278
eigenvalues EBANDS = -2226.65216366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40140703 eV
energy without entropy = -383.44045980 energy(sigma->0) = -383.41442462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1943039E-01 (-0.1943920E-01)
number of electron 184.0000101 magnetization
augmentation part 6.1595746 magnetization
Broyden mixing:
rms(total) = 0.87418E-01 rms(broyden)= 0.87220E-01
rms(prec ) = 0.10168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
2.2264 1.5015 1.0337 1.0337 0.7577 0.7577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20901.40621248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34028850
PAW double counting = 18989.67989504 -18845.34340109
entropy T*S EENTRO = 0.03747541
eigenvalues EBANDS = -2211.56170488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38197664 eV
energy without entropy = -383.41945205 energy(sigma->0) = -383.39446844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2352069E-01 (-0.1707874E-01)
number of electron 184.0000102 magnetization
augmentation part 6.1555464 magnetization
Broyden mixing:
rms(total) = 0.78873E-01 rms(broyden)= 0.78627E-01
rms(prec ) = 0.92937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0788
2.2558 1.4149 0.9855 0.9855 0.8148 0.8148 0.2801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20911.73236459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54551861
PAW double counting = 18990.89326385 -18846.53312158
entropy T*S EENTRO = 0.04450741
eigenvalues EBANDS = -2201.44794250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35845594 eV
energy without entropy = -383.40296335 energy(sigma->0) = -383.37329174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9241417E-02 (-0.2796510E-02)
number of electron 184.0000102 magnetization
augmentation part 6.1529622 magnetization
Broyden mixing:
rms(total) = 0.42930E-01 rms(broyden)= 0.42861E-01
rms(prec ) = 0.57534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
2.2470 2.2470 1.0757 1.0757 0.8348 0.8348 0.5218 0.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20913.63747624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58500659
PAW double counting = 18995.40041234 -18851.03909136
entropy T*S EENTRO = 0.04222631
eigenvalues EBANDS = -2199.57197503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34921452 eV
energy without entropy = -383.39144084 energy(sigma->0) = -383.36328996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1415147E-01 (-0.2327402E-02)
number of electron 184.0000102 magnetization
augmentation part 6.1546110 magnetization
Broyden mixing:
rms(total) = 0.26355E-01 rms(broyden)= 0.26251E-01
rms(prec ) = 0.37101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
2.6773 2.6773 1.0721 1.0721 0.9954 0.8464 0.8464 0.4146 0.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20935.48389238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90604961
PAW double counting = 18962.78409941 -18818.35947533
entropy T*S EENTRO = 0.04272003
eigenvalues EBANDS = -2178.09624726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33506306 eV
energy without entropy = -383.37778309 energy(sigma->0) = -383.34930307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1744970E-02 (-0.1094587E-02)
number of electron 184.0000102 magnetization
augmentation part 6.1515059 magnetization
Broyden mixing:
rms(total) = 0.32027E-01 rms(broyden)= 0.32001E-01
rms(prec ) = 0.38194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2377
3.0910 2.5943 1.0047 1.0047 1.1128 1.1128 0.9107 0.5496 0.5496 0.4472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20950.40382805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13148537
PAW double counting = 18948.25215693 -18803.80317475
entropy T*S EENTRO = 0.04427838
eigenvalues EBANDS = -2163.42591884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33331809 eV
energy without entropy = -383.37759647 energy(sigma->0) = -383.34807755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7746182E-02 (-0.1333178E-02)
number of electron 184.0000102 magnetization
augmentation part 6.1491101 magnetization
Broyden mixing:
rms(total) = 0.24520E-01 rms(broyden)= 0.24403E-01
rms(prec ) = 0.29414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
3.2694 2.5394 1.0370 1.0370 1.1726 1.1726 1.0038 0.6685 0.5197 0.5197
0.4969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20960.28630132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22083025
PAW double counting = 18925.25379057 -18780.79527870
entropy T*S EENTRO = 0.04527919
eigenvalues EBANDS = -2153.65106712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34106427 eV
energy without entropy = -383.38634346 energy(sigma->0) = -383.35615733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6706712E-02 (-0.6845600E-03)
number of electron 184.0000102 magnetization
augmentation part 6.1487484 magnetization
Broyden mixing:
rms(total) = 0.15976E-01 rms(broyden)= 0.15934E-01
rms(prec ) = 0.19386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2206
3.5964 2.4593 1.3981 1.1767 1.1767 0.9642 0.9642 0.8364 0.5257 0.5257
0.5118 0.5118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20965.34931190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26565900
PAW double counting = 18921.95593873 -18777.49785733
entropy T*S EENTRO = 0.04569458
eigenvalues EBANDS = -2148.63957692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34777098 eV
energy without entropy = -383.39346556 energy(sigma->0) = -383.36300251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5516445E-02 (-0.2044993E-03)
number of electron 184.0000102 magnetization
augmentation part 6.1480824 magnetization
Broyden mixing:
rms(total) = 0.18848E-01 rms(broyden)= 0.18833E-01
rms(prec ) = 0.21817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3014
4.1851 2.4422 2.1397 1.0400 1.0400 1.1540 1.0066 1.0066 0.7694 0.7694
0.4715 0.4715 0.4223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20969.47585793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30061507
PAW double counting = 18920.44430026 -18775.98614875
entropy T*S EENTRO = 0.04621614
eigenvalues EBANDS = -2144.55409508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35328742 eV
energy without entropy = -383.39950356 energy(sigma->0) = -383.36869280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8916443E-02 (-0.2343351E-03)
number of electron 184.0000102 magnetization
augmentation part 6.1482841 magnetization
Broyden mixing:
rms(total) = 0.96600E-02 rms(broyden)= 0.96389E-02
rms(prec ) = 0.11430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3408
4.8946 2.4779 2.3642 1.0554 1.0554 1.1620 1.0122 1.0122 0.8827 0.8827
0.5571 0.4949 0.4949 0.4249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20975.22326104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32427457
PAW double counting = 18916.27687927 -18771.81725629
entropy T*S EENTRO = 0.04791373
eigenvalues EBANDS = -2138.84243698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36220387 eV
energy without entropy = -383.41011760 energy(sigma->0) = -383.37817511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5647676E-02 (-0.1427607E-03)
number of electron 184.0000101 magnetization
augmentation part 6.1488218 magnetization
Broyden mixing:
rms(total) = 0.93920E-02 rms(broyden)= 0.93581E-02
rms(prec ) = 0.11313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
4.8596 2.4941 2.3349 1.0564 1.0564 1.1792 0.9995 0.9995 0.8966 0.8966
0.5928 0.4896 0.4896 0.4264 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20977.78975838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32850817
PAW double counting = 18914.76424551 -18770.30245328
entropy T*S EENTRO = 0.04984267
eigenvalues EBANDS = -2136.28991909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36785154 eV
energy without entropy = -383.41769421 energy(sigma->0) = -383.38446577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6312397E-04 (-0.3668713E-04)
number of electron 184.0000101 magnetization
augmentation part 6.1491017 magnetization
Broyden mixing:
rms(total) = 0.96601E-02 rms(broyden)= 0.96582E-02
rms(prec ) = 0.11559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
4.8703 2.4673 2.3622 1.0517 1.0517 1.1715 1.0113 1.0113 0.8945 0.8945
0.6228 0.4874 0.4874 0.4266 0.2293 0.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20977.79426158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32844403
PAW double counting = 18914.80424865 -18770.34245278
entropy T*S EENTRO = 0.04986463
eigenvalues EBANDS = -2136.28544049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36791467 eV
energy without entropy = -383.41777930 energy(sigma->0) = -383.38453621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2119371E-03 (-0.9164038E-06)
number of electron 184.0000101 magnetization
augmentation part 6.1490820 magnetization
Broyden mixing:
rms(total) = 0.10285E-01 rms(broyden)= 0.10284E-01
rms(prec ) = 0.12252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1375
4.8664 2.4614 2.3640 1.0511 1.0511 1.1744 1.0067 1.0067 0.8974 0.8974
0.6172 0.4884 0.4884 0.4255 0.2123 0.2123 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20977.86570031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32930053
PAW double counting = 18915.59637305 -18771.13474767
entropy T*S EENTRO = 0.04988150
eigenvalues EBANDS = -2136.21491658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36812660 eV
energy without entropy = -383.41800811 energy(sigma->0) = -383.38475377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.2146585E-03 (-0.2101257E-05)
number of electron 184.0000101 magnetization
augmentation part 6.1490210 magnetization
Broyden mixing:
rms(total) = 0.95462E-02 rms(broyden)= 0.95461E-02
rms(prec ) = 0.11456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
4.9092 2.4885 2.3638 0.7678 1.0561 1.0561 1.1842 1.0108 1.0108 0.8938
0.8938 0.5826 0.4933 0.4933 0.4239 0.4239 0.3291 0.3291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20977.88727900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32963033
PAW double counting = 18916.92157181 -18772.46019398
entropy T*S EENTRO = 0.04982104
eigenvalues EBANDS = -2136.19357433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36834126 eV
energy without entropy = -383.41816230 energy(sigma->0) = -383.38494828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.5262359E-04 (-0.2616877E-06)
number of electron 184.0000101 magnetization
augmentation part 6.1490463 magnetization
Broyden mixing:
rms(total) = 0.97177E-02 rms(broyden)= 0.97177E-02
rms(prec ) = 0.11642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0901
4.9046 2.4867 2.3583 1.0564 1.0564 1.1826 1.0119 1.0119 0.8938 0.8938
0.6312 0.5881 0.4900 0.4900 0.4311 0.4311 0.3204 0.3204 0.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20977.88499162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32954952
PAW double counting = 18916.54211451 -18772.08067620
entropy T*S EENTRO = 0.04982366
eigenvalues EBANDS = -2136.19579136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36828864 eV
energy without entropy = -383.41811230 energy(sigma->0) = -383.38489652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8178194E-03 (-0.1182721E-04)
number of electron 184.0000101 magnetization
augmentation part 6.1487941 magnetization
Broyden mixing:
rms(total) = 0.98613E-02 rms(broyden)= 0.98605E-02
rms(prec ) = 0.11553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
5.0166 2.6287 2.4249 1.9748 1.9748 1.2604 1.0858 1.0858 1.0022 1.0022
0.8719 0.8719 0.6922 0.6922 0.4068 0.4068 0.4730 0.4730 0.4369 0.3865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20978.01176469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33127412
PAW double counting = 18920.90000799 -18776.43910253
entropy T*S EENTRO = 0.04984513
eigenvalues EBANDS = -2136.07104934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36910646 eV
energy without entropy = -383.41895159 energy(sigma->0) = -383.38572150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7596257E-02 (-0.7608833E-03)
number of electron 184.0000102 magnetization
augmentation part 6.1470830 magnetization
Broyden mixing:
rms(total) = 0.43669E-01 rms(broyden)= 0.43659E-01
rms(prec ) = 0.44654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
5.0347 2.4298 2.4298 2.6119 2.4180 1.3181 1.0748 1.0748 1.0319 1.0319
0.4076 0.4076 0.8464 0.8464 0.6777 0.6777 0.4395 0.4671 0.4671 0.4540
0.4540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20979.73167629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34592381
PAW double counting = 18952.39544545 -18807.94103233
entropy T*S EENTRO = 0.05008565
eigenvalues EBANDS = -2134.36713188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37670272 eV
energy without entropy = -383.42678836 energy(sigma->0) = -383.39339793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2897368E-02 (-0.1584546E-03)
number of electron 184.0000102 magnetization
augmentation part 6.1473732 magnetization
Broyden mixing:
rms(total) = 0.57851E-01 rms(broyden)= 0.57850E-01
rms(prec ) = 0.58962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
4.9719 2.5842 2.5842 2.5847 2.3955 1.3149 1.0735 1.0735 1.0290 1.0290
0.4083 0.4083 0.8470 0.8470 0.6828 0.6828 0.4856 0.4856 0.4725 0.4725
0.4380 0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20980.20759144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35056912
PAW double counting = 18966.16593825 -18821.71327487
entropy T*S EENTRO = 0.05040643
eigenvalues EBANDS = -2133.89733043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37960008 eV
energy without entropy = -383.43000651 energy(sigma->0) = -383.39640223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.7237867E-03 (-0.1732075E-04)
number of electron 184.0000102 magnetization
augmentation part 6.1471651 magnetization
Broyden mixing:
rms(total) = 0.61935E-01 rms(broyden)= 0.61935E-01
rms(prec ) = 0.63113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
4.9270 2.6718 2.6718 2.5524 2.4629 0.6275 1.3002 1.0725 1.0725 1.0314
1.0314 0.4087 0.4087 0.8371 0.8371 0.6827 0.6827 0.6852 0.6852 0.4735
0.4735 0.4349 0.4199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20980.29568389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35330299
PAW double counting = 18970.05756893 -18825.60576598
entropy T*S EENTRO = 0.05038704
eigenvalues EBANDS = -2133.81181583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38032387 eV
energy without entropy = -383.43071091 energy(sigma->0) = -383.39711955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1592919E-02 (-0.3638545E-04)
number of electron 184.0000102 magnetization
augmentation part 6.1468503 magnetization
Broyden mixing:
rms(total) = 0.68629E-01 rms(broyden)= 0.68628E-01
rms(prec ) = 0.69976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3357
5.0120 3.4637 3.4637 2.5563 2.4660 1.1980 1.1980 1.3227 1.0851 1.0851
1.0366 1.0366 0.4090 0.4090 0.7881 0.7881 0.7990 0.7990 0.6596 0.6596
0.4736 0.4736 0.4374 0.4374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20980.46363461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35548634
PAW double counting = 18975.82416998 -18831.37345549
entropy T*S EENTRO = 0.05035135
eigenvalues EBANDS = -2133.64651721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38191679 eV
energy without entropy = -383.43226813 energy(sigma->0) = -383.39870057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3568141E-02 (-0.1812206E-03)
number of electron 184.0000102 magnetization
augmentation part 6.1458622 magnetization
Broyden mixing:
rms(total) = 0.90626E-01 rms(broyden)= 0.90625E-01
rms(prec ) = 0.92243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5898
6.8678 6.8678 4.6059 2.6865 2.4593 1.2895 1.2895 1.3422 1.0651 1.0651
1.0318 1.0318 0.4090 0.4090 0.9635 0.9635 0.8297 0.8297 0.6620 0.6620
0.5791 0.4738 0.4738 0.4436 0.4436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20981.05902917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36790277
PAW double counting = 18991.95715561 -18847.51073015
entropy T*S EENTRO = 0.05057792
eigenvalues EBANDS = -2133.06304478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38548493 eV
energy without entropy = -383.43606285 energy(sigma->0) = -383.40234424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1606348E-01 (-0.1725904E-02)
number of electron 184.0000102 magnetization
augmentation part 6.1422292 magnetization
Broyden mixing:
rms(total) = 0.16276E+00 rms(broyden)= 0.16275E+00
rms(prec ) = 0.16517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
5.6905 4.5761 4.5761 3.3205 2.4109 1.1240 1.1240 1.4514 1.1751 1.1751
1.1991 1.1991 0.4090 0.4090 0.9917 0.9917 0.8318 0.8318 0.7353 0.7353
0.7340 0.5742 0.4737 0.4737 0.4419 0.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20983.05645358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40938108
PAW double counting = 19055.51401955 -18911.08230590
entropy T*S EENTRO = 0.05120526
eigenvalues EBANDS = -2131.10907768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40154841 eV
energy without entropy = -383.45275367 energy(sigma->0) = -383.41861683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.8076380E-02 (-0.5127051E-03)
number of electron 184.0000102 magnetization
augmentation part 6.1439603 magnetization
Broyden mixing:
rms(total) = 0.12769E+00 rms(broyden)= 0.12769E+00
rms(prec ) = 0.12963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
6.2084 4.6080 4.6080 3.2372 2.4390 1.0715 1.0715 1.4475 1.1725 1.1725
1.1892 1.1892 0.4090 0.4090 0.9308 0.9308 0.8506 0.8506 0.7592 0.7592
0.6223 0.5771 0.4736 0.4736 0.4359 0.4359 0.3822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20982.67826655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38871693
PAW double counting = 19032.72533901 -18888.28721781
entropy T*S EENTRO = 0.05106476
eigenvalues EBANDS = -2131.46479123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39347203 eV
energy without entropy = -383.44453679 energy(sigma->0) = -383.41049361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1527764E-02 (-0.8915287E-04)
number of electron 184.0000102 magnetization
augmentation part 6.1441312 magnetization
Broyden mixing:
rms(total) = 0.11852E+00 rms(broyden)= 0.11852E+00
rms(prec ) = 0.12031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3956
6.5543 4.2413 4.2413 3.2643 2.3791 1.5394 1.0241 1.0241 1.1532 1.1532
1.1812 1.1812 0.4090 0.4090 0.9204 0.9204 0.8693 0.8693 0.7399 0.7399
0.6325 0.6325 0.5843 0.5843 0.4739 0.4739 0.4409 0.4409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20982.58198387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38450305
PAW double counting = 19025.98648165 -18881.54734475
entropy T*S EENTRO = 0.05101867
eigenvalues EBANDS = -2131.55630186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39194426 eV
energy without entropy = -383.44296293 energy(sigma->0) = -383.40895049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1009426E-02 (-0.2466385E-04)
number of electron 184.0000102 magnetization
augmentation part 6.1442944 magnetization
Broyden mixing:
rms(total) = 0.11171E+00 rms(broyden)= 0.11171E+00
rms(prec ) = 0.11338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
6.8704 3.5710 3.5710 3.2870 2.3142 1.1808 1.1808 1.6321 1.4350 1.4350
1.1307 1.1307 1.1683 1.1683 0.4090 0.4090 0.8603 0.8603 0.8646 0.8646
0.6982 0.6982 0.4736 0.4736 0.5387 0.5252 0.5252 0.4450 0.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20982.50268971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38004596
PAW double counting = 19019.95186468 -18875.51124521
entropy T*S EENTRO = 0.05090639
eigenvalues EBANDS = -2131.63149981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39093484 eV
energy without entropy = -383.44184123 energy(sigma->0) = -383.40790363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.2881540E-02 (-0.1554987E-03)
number of electron 184.0000102 magnetization
augmentation part 6.1452381 magnetization
Broyden mixing:
rms(total) = 0.92331E-01 rms(broyden)= 0.92330E-01
rms(prec ) = 0.93789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4203
7.1065 3.6991 3.6991 3.7713 2.1625 2.1625 1.2483 1.2483 1.4558 1.4558
1.1790 1.1790 1.1406 1.1406 0.4090 0.4090 0.9082 0.9082 0.8515 0.8515
0.8261 0.7217 0.7217 0.5870 0.4420 0.4420 0.4738 0.4738 0.4674 0.4674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20982.19176339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36759997
PAW double counting = 19000.78093789 -18856.33598186
entropy T*S EENTRO = 0.05086442
eigenvalues EBANDS = -2131.93139321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38805330 eV
energy without entropy = -383.43891772 energy(sigma->0) = -383.40500811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2738665E-02 (-0.4264305E-03)
number of electron 184.0000102 magnetization
augmentation part 6.1459468 magnetization
Broyden mixing:
rms(total) = 0.65646E-01 rms(broyden)= 0.65643E-01
rms(prec ) = 0.66637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
7.0974 3.7975 3.7975 3.6827 2.0922 2.0922 1.2504 1.2504 1.5118 1.5118
1.1717 1.1717 1.1407 1.1407 0.4090 0.4090 0.8983 0.8983 0.8517 0.8517
0.8294 0.7220 0.7220 0.5925 0.4421 0.4421 0.4738 0.4738 0.4785 0.4785
0.0838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20981.82745414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35168224
PAW double counting = 18976.22327155 -18831.77364344
entropy T*S EENTRO = 0.05033145
eigenvalues EBANDS = -2132.28118517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38531463 eV
energy without entropy = -383.43564609 energy(sigma->0) = -383.40209179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8512799E-03 (-0.7194527E-04)
number of electron 184.0000102 magnetization
augmentation part 6.1461343 magnetization
Broyden mixing:
rms(total) = 0.54755E-01 rms(broyden)= 0.54755E-01
rms(prec ) = 0.55639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
7.1929 3.9469 3.9469 3.7081 2.2005 2.2005 1.2451 1.2451 1.4969 1.4969
1.1693 1.1693 1.1223 1.1223 0.4090 0.4090 0.9277 0.9277 0.8377 0.8377
0.7437 0.7263 0.7263 0.6144 0.4737 0.4737 0.4415 0.4415 0.4273 0.4273
0.3874 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20981.66040831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34687268
PAW double counting = 18967.48252527 -18823.03110764
entropy T*S EENTRO = 0.05045870
eigenvalues EBANDS = -2132.44448692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38446335 eV
energy without entropy = -383.43492205 energy(sigma->0) = -383.40128292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.7027338E-03 (-0.9374482E-04)
number of electron 184.0000102 magnetization
augmentation part 6.1467288 magnetization
Broyden mixing:
rms(total) = 0.40713E-01 rms(broyden)= 0.40712E-01
rms(prec ) = 0.41374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
7.4127 4.9225 4.9225 4.2637 2.4476 2.4476 1.1858 1.1858 1.1980 1.1980
1.1817 1.1817 1.2911 1.2911 0.4090 0.4090 0.9988 0.9988 1.0764 0.9039
0.9039 0.7985 0.7985 0.7179 0.7179 0.5669 0.4737 0.4737 0.5226 0.5226
0.4428 0.4428 0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20981.40487184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33671422
PAW double counting = 18955.13685988 -18810.68217728
entropy T*S EENTRO = 0.05035193
eigenvalues EBANDS = -2132.69232040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38376062 eV
energy without entropy = -383.43411255 energy(sigma->0) = -383.40054460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.5512562E-03 (-0.3939361E-03)
number of electron 184.0000101 magnetization
augmentation part 6.1482363 magnetization
Broyden mixing:
rms(total) = 0.97074E-02 rms(broyden)= 0.96892E-02
rms(prec ) = 0.98335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
7.7468 5.2288 5.2288 4.7759 2.4630 2.4630 1.5787 1.5787 1.1884 1.1884
1.3424 1.1314 1.1314 0.4090 0.4090 1.1374 1.1374 1.0086 1.0086 0.8342
0.8342 0.7626 0.7626 0.7366 0.7366 0.6466 0.4737 0.4737 0.5433 0.5433
0.5462 0.4429 0.4429 0.2615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20980.84349964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31583175
PAW double counting = 18930.72669331 -18786.26515689
entropy T*S EENTRO = 0.05041920
eigenvalues EBANDS = -2133.23917996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38320936 eV
energy without entropy = -383.43362856 energy(sigma->0) = -383.40001576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3742110E-03 (-0.5068872E-04)
number of electron 184.0000101 magnetization
augmentation part 6.1482093 magnetization
Broyden mixing:
rms(total) = 0.40274E-02 rms(broyden)= 0.40188E-02
rms(prec ) = 0.42695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
7.7427 5.3166 5.3166 4.7454 2.4557 2.4557 1.8368 1.8368 1.1898 1.1898
1.1226 1.1226 1.3132 0.4090 0.4090 1.0197 1.0197 1.1097 1.1097 0.7829
0.7829 0.8368 0.8368 0.7269 0.7269 0.7179 0.5608 0.5608 0.4737 0.4737
0.5459 0.5459 0.4428 0.4428 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20980.72354460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31002854
PAW double counting = 18924.10121870 -18779.63828241
entropy T*S EENTRO = 0.05029832
eigenvalues EBANDS = -2133.35498500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38358358 eV
energy without entropy = -383.43388190 energy(sigma->0) = -383.40034968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1739973E-03 (-0.7849048E-05)
number of electron 184.0000101 magnetization
augmentation part 6.1483948 magnetization
Broyden mixing:
rms(total) = 0.44470E-02 rms(broyden)= 0.44428E-02
rms(prec ) = 0.46669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
7.8260 5.4826 5.4826 4.7003 2.4418 2.4418 2.1251 2.1251 1.1900 1.1900
1.2643 1.2643 1.1515 1.1515 1.3050 0.4090 0.4090 1.0342 1.0342 0.9253
0.9253 0.8415 0.8415 0.6924 0.6924 0.7042 0.7042 0.5639 0.5639 0.4737
0.4737 0.5756 0.5496 0.4429 0.4429 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20980.70014334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30816363
PAW double counting = 18922.84570311 -18778.38219308
entropy T*S EENTRO = 0.05036800
eigenvalues EBANDS = -2133.37733876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38375757 eV
energy without entropy = -383.43412557 energy(sigma->0) = -383.40054690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.2056611E-03 (-0.6300321E-05)
number of electron 184.0000101 magnetization
augmentation part 6.1484413 magnetization
Broyden mixing:
rms(total) = 0.41374E-02 rms(broyden)= 0.41349E-02
rms(prec ) = 0.42924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
7.8062 5.4492 5.4492 4.9199 2.7019 2.7019 1.9678 1.9678 1.1888 1.1888
1.3655 1.3655 1.1463 1.1463 1.1927 1.1927 0.4090 0.4090 0.9811 0.9811
1.0295 0.8149 0.8149 0.7723 0.6563 0.6563 0.6722 0.6722 0.6091 0.4737
0.4737 0.5461 0.5461 0.4429 0.4429 0.5136 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20980.70702402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30705176
PAW double counting = 18921.21049603 -18776.74629424
entropy T*S EENTRO = 0.05056683
eigenvalues EBANDS = -2133.37044246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38396323 eV
energy without entropy = -383.43453006 energy(sigma->0) = -383.40081884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1076132E-03 (-0.4399244E-05)
number of electron 184.0000101 magnetization
augmentation part 6.1485006 magnetization
Broyden mixing:
rms(total) = 0.27766E-02 rms(broyden)= 0.27756E-02
rms(prec ) = 0.29456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4941
7.9161 5.3380 5.3380 5.1157 2.6662 2.6662 2.0592 2.0592 1.1882 1.1882
1.3561 1.3561 1.3404 1.1487 1.1487 0.4090 0.4090 1.0080 1.0080 0.9812
0.9812 0.8286 0.8286 0.6369 0.6369 0.7056 0.7056 0.7234 0.6019 0.6019
0.4737 0.4737 0.5760 0.5760 0.5799 0.4429 0.4429 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20980.76152819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30763415
PAW double counting = 18922.58275923 -18778.11881403
entropy T*S EENTRO = 0.05060348
eigenvalues EBANDS = -2133.31640836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38407085 eV
energy without entropy = -383.43467433 energy(sigma->0) = -383.40093867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4436411E-04 (-0.4118634E-05)
number of electron 184.0000101 magnetization
augmentation part 6.1483182 magnetization
Broyden mixing:
rms(total) = 0.23656E-02 rms(broyden)= 0.23650E-02
rms(prec ) = 0.24964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
8.1344 5.3301 5.3301 5.4906 2.8281 2.6084 2.0084 2.0084 1.1885 1.1885
1.3614 1.3614 1.3623 1.1556 1.1556 0.4090 0.4090 1.1714 1.0541 1.0541
0.9173 0.9173 0.9176 0.7901 0.7901 0.6720 0.6720 0.7897 0.6933 0.6933
0.5578 0.5578 0.4737 0.4737 0.5719 0.5340 0.4429 0.4429 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20980.83712035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31001962
PAW double counting = 18925.53562314 -18781.07240828
entropy T*S EENTRO = 0.05052521
eigenvalues EBANDS = -2133.24243741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38411521 eV
energy without entropy = -383.43464042 energy(sigma->0) = -383.40095695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6806035E-04 (-0.1523936E-05)
number of electron 184.0000101 magnetization
augmentation part 6.1482878 magnetization
Broyden mixing:
rms(total) = 0.22648E-02 rms(broyden)= 0.22635E-02
rms(prec ) = 0.22992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5076
8.1848 5.3569 5.3569 5.5041 2.9219 2.6852 1.9110 1.9110 2.0112 1.1891
1.1891 1.2938 1.2938 1.1422 1.1422 1.1761 1.1761 0.4090 0.4090 0.9676
0.9676 1.0016 1.0016 0.8208 0.8208 0.6453 0.6453 0.7006 0.7006 0.7051
0.7051 0.5657 0.5657 0.4737 0.4737 0.5927 0.5412 0.4429 0.4429 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20980.86364558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31030791
PAW double counting = 18926.09984403 -18781.63659453
entropy T*S EENTRO = 0.05050699
eigenvalues EBANDS = -2133.21628495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38418327 eV
energy without entropy = -383.43469026 energy(sigma->0) = -383.40101894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4618530E-04 (-0.9280681E-06)
number of electron 184.0000101 magnetization
augmentation part 6.1483153 magnetization
Broyden mixing:
rms(total) = 0.18672E-02 rms(broyden)= 0.18655E-02
rms(prec ) = 0.19019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5059
8.3622 5.6460 5.3515 5.3515 3.1057 2.5780 1.9075 1.9075 1.8246 1.6077
1.6077 1.1892 1.1892 1.1392 1.1392 1.1344 1.1344 0.4090 0.4090 1.0117
1.0117 0.9616 0.9616 0.8464 0.8464 0.6484 0.6484 0.7136 0.7136 0.6831
0.6831 0.6831 0.5664 0.5664 0.4737 0.4737 0.5704 0.5395 0.4429 0.4429
0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20980.86238649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30997611
PAW double counting = 18924.93199923 -18780.46848990
entropy T*S EENTRO = 0.05053230
eigenvalues EBANDS = -2133.21754357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38422946 eV
energy without entropy = -383.43476176 energy(sigma->0) = -383.40107356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2388081E-04 (-0.2419198E-06)
number of electron 184.0000101 magnetization
augmentation part 6.1483219 magnetization
Broyden mixing:
rms(total) = 0.14726E-02 rms(broyden)= 0.14725E-02
rms(prec ) = 0.15067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5130
8.3154 5.7419 5.3462 5.3462 3.2692 2.5775 2.2647 2.0330 2.0330 1.1892
1.1892 1.4902 1.4902 1.3544 1.1491 1.1491 0.4090 0.4090 1.0693 1.0693
1.0439 1.0439 0.8003 0.8003 0.8518 0.8518 0.6933 0.6933 0.7489 0.7489
0.7095 0.6646 0.6646 0.4737 0.4737 0.5666 0.5666 0.4429 0.4429 0.5744
0.5370 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20980.86328634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30984051
PAW double counting = 18924.42533336 -18779.96175594
entropy T*S EENTRO = 0.05051861
eigenvalues EBANDS = -2133.21658641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38425334 eV
energy without entropy = -383.43477195 energy(sigma->0) = -383.40109288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2065279E-04 (-0.3747137E-06)
number of electron 184.0000101 magnetization
augmentation part 6.1483420 magnetization
Broyden mixing:
rms(total) = 0.80696E-03 rms(broyden)= 0.80656E-03
rms(prec ) = 0.81998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5112
8.2976 5.8426 5.3481 5.3481 3.1175 2.6454 2.1688 2.1688 2.2081 1.6779
1.6779 1.1892 1.1892 1.1665 1.1665 0.4090 0.4090 1.1651 1.0732 1.0732
0.9557 0.9557 1.0187 1.0187 0.8316 0.8316 0.6744 0.6744 0.7550 0.7550
0.7001 0.7001 0.7157 0.7157 0.4737 0.4737 0.5636 0.5636 0.4429 0.4429
0.5768 0.5406 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20980.86291702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30966630
PAW double counting = 18924.04250976 -18779.57885045
entropy T*S EENTRO = 0.05050899
eigenvalues EBANDS = -2133.21687444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38427399 eV
energy without entropy = -383.43478298 energy(sigma->0) = -383.40111032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1140931E-04 (-0.1503339E-06)
number of electron 184.0000101 magnetization
augmentation part 6.1483450 magnetization
Broyden mixing:
rms(total) = 0.52494E-03 rms(broyden)= 0.52490E-03
rms(prec ) = 0.53947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5549
8.3946 6.5643 5.3431 5.3431 4.3320 2.7633 2.2829 1.9346 1.9346 1.7803
1.7803 1.1892 1.1892 1.2973 1.2973 1.1310 1.1310 1.2022 1.2022 0.4090
0.4090 0.9552 0.9552 1.0065 0.8288 0.8288 0.8475 0.8475 0.6824 0.6824
0.7553 0.7154 0.7154 0.6740 0.6740 0.5662 0.5662 0.4737 0.4737 0.4429
0.4429 0.5748 0.5380 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20980.85926698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30943888
PAW double counting = 18923.69899483 -18779.23523643
entropy T*S EENTRO = 0.05051622
eigenvalues EBANDS = -2133.22041479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38428540 eV
energy without entropy = -383.43480162 energy(sigma->0) = -383.40112414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1591514E-04 (-0.9778547E-07)
number of electron 184.0000101 magnetization
augmentation part 6.1483502 magnetization
Broyden mixing:
rms(total) = 0.36690E-03 rms(broyden)= 0.36662E-03
rms(prec ) = 0.37223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5933
8.8027 6.4871 5.0495 5.0495 4.3072 2.7197 2.0376 2.0376 1.9270 1.9270
1.2041 1.2041 1.4086 1.4086 1.2005 1.2005 0.4566 0.4566 1.0159 1.0159
0.9389 0.9389 0.7085 0.7085 0.8086 0.8086 0.2543 0.7224 0.7224 0.7673
0.7673 0.7682 0.3488 0.4766 0.4766 0.4258 0.4258 0.5991 0.5991 0.5499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20980.87001417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30955550
PAW double counting = 18923.76534130 -18779.30159810
entropy T*S EENTRO = 0.05051746
eigenvalues EBANDS = -2133.20978617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38430132 eV
energy without entropy = -383.43481877 energy(sigma->0) = -383.40114047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3392415E-05 (-0.4136730E-07)
number of electron 184.0000101 magnetization
augmentation part 6.1483502 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.62997727
-Hartree energ DENC = -20980.87732866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30975158
PAW double counting = 18924.01279633 -18779.54912695
entropy T*S EENTRO = 0.05052173
eigenvalues EBANDS = -2133.20260159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38430471 eV
energy without entropy = -383.43482644 energy(sigma->0) = -383.40114528
--------------------------------------------------------------------------------------------------------
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 -57.5829 2 -57.4228 3 -57.9631 4 -57.6603 5 -57.5608
6 -58.0302 7 -93.0662 8 -93.5201 9 -93.0518 10 -92.8006
11 -92.7603 12 -93.1992 13 -93.5852 14 -93.1265 15 -92.8080
16 -92.7680 17 -79.3677 18 -79.7104 19 -80.4278 20 -80.2436
21 -79.5426 22 -79.8171 23 -80.5125 24 -80.2992 25 -71.9715
26 -72.1976 27 -72.2619 28 -71.9187 29 -72.1339 30 -72.3083
31 -41.6955 32 -41.6028 33 -43.4082 34 -41.2175 35 -41.1747
36 -41.2765 37 -41.7595 38 -41.7958 39 -41.7311 40 -44.7486
41 -44.6848 42 -39.7506 43 -39.7244 44 -39.7323 45 -39.7619
46 -39.7112 47 -39.7892 48 -42.8964 49 -42.9129 50 -42.9305
51 -43.0190 52 -41.7759 53 -41.6855 54 -43.5748 55 -41.3967
56 -41.3764 57 -41.5306 58 -41.8253 59 -41.8556 60 -41.8059
61 -44.8350 62 -44.7399 63 -39.9120 64 -39.8362 65 -39.8263
66 -39.8203 67 -39.7143 68 -39.7768 69 -42.8952 70 -42.8993
71 -43.0190 72 -43.0329
E-fermi : -5.1624 XC(G=0): -1.0293 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0724 2.00000
2 -25.0029 2.00000
3 -24.5203 2.00000
4 -24.4469 2.00000
5 -24.1800 2.00000
6 -24.0610 2.00000
7 -23.6687 2.00000
8 -23.5284 2.00000
9 -20.5338 2.00000
10 -20.4978 2.00000
11 -20.3222 2.00000
12 -20.3135 2.00000
13 -19.5371 2.00000
14 -19.5315 2.00000
15 -17.3073 2.00000
16 -17.2243 2.00000
17 -16.8268 2.00000
18 -16.6961 2.00000
19 -16.4279 2.00000
20 -16.2720 2.00000
21 -13.7233 2.00000
22 -13.5893 2.00000
23 -13.3765 2.00000
24 -13.2258 2.00000
25 -12.8045 2.00000
26 -12.7454 2.00000
27 -12.5719 2.00000
28 -12.5077 2.00000
29 -12.2716 2.00000
30 -12.1383 2.00000
31 -11.7106 2.00000
32 -11.6376 2.00000
33 -11.4246 2.00000
34 -11.3954 2.00000
35 -11.3034 2.00000
36 -11.2954 2.00000
37 -10.5626 2.00000
38 -10.5108 2.00000
39 -10.2516 2.00000
40 -10.1712 2.00000
41 -10.0260 2.00000
42 -9.9197 2.00000
43 -9.8634 2.00000
44 -9.7797 2.00000
45 -9.6676 2.00000
46 -9.6415 2.00000
47 -9.5544 2.00000
48 -9.5424 2.00000
49 -9.4414 2.00000
50 -9.3931 2.00000
51 -9.2845 2.00000
52 -9.2089 2.00000
53 -9.1688 2.00000
54 -9.0957 2.00000
55 -9.0693 2.00000
56 -8.9323 2.00000
57 -8.8170 2.00000
58 -8.7053 2.00000
59 -8.6371 2.00000
60 -8.6337 2.00000
61 -8.4717 2.00000
62 -8.4418 2.00000
63 -8.2206 2.00000
64 -8.1680 2.00000
65 -8.1074 2.00000
66 -8.0663 2.00000
67 -7.9231 2.00000
68 -7.9167 2.00000
69 -7.8695 2.00000
70 -7.7875 2.00000
71 -7.5255 2.00000
72 -7.4614 2.00000
73 -7.4387 2.00000
74 -7.3482 2.00000
75 -7.1949 2.00000
76 -7.1142 2.00000
77 -7.0567 2.00000
78 -7.0380 2.00000
79 -6.8854 2.00000
80 -6.8503 2.00000
81 -6.7812 2.00000
82 -6.7276 2.00000
83 -6.7170 2.00000
84 -6.5631 2.00000
85 -6.1039 2.00000
86 -6.0467 2.00000
87 -5.9480 2.00000
88 -5.8865 2.00000
89 -5.3746 2.06072
90 -5.3723 2.05908
91 -5.3240 1.98408
92 -5.2959 1.89611
93 -0.8337 -0.00000
94 -0.7614 -0.00000
95 -0.3706 -0.00000
96 -0.2994 -0.00000
97 -0.1914 -0.00000
98 -0.1078 -0.00000
99 -0.0461 -0.00000
100 -0.0023 -0.00000
101 0.1519 -0.00000
102 0.2562 0.00000
103 0.2864 0.00000
104 0.3441 0.00000
105 0.3862 0.00000
106 0.4127 0.00000
107 0.5280 0.00000
108 0.5470 0.00000
109 0.5704 0.00000
110 0.6179 0.00000
111 0.6627 0.00000
112 0.6736 0.00000
113 0.6782 0.00000
114 0.7067 0.00000
115 0.7508 0.00000
116 0.7827 0.00000
117 0.8078 0.00000
118 0.8228 0.00000
119 0.8450 0.00000
120 0.8609 0.00000
121 0.9141 0.00000
122 0.9221 0.00000
123 0.9429 0.00000
124 1.0538 0.00000
125 1.0712 0.00000
126 1.0827 0.00000
127 1.0964 0.00000
128 1.1200 0.00000
129 1.1621 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
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.241 -3.066 0.101 0.203 -0.037 0.015 0.031 -0.006
-3.066 1.326 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -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 4976.91690 4130.75812 5515.94212 667.38587 -456.83573 1340.62115
Hartree 6944.48934 6268.68164 7767.68970 566.53074 -385.05419 1285.74609
E(xc) -723.83796 -724.19998 -723.96242 0.27575 -0.29658 -0.02382
Local -13912.79783-12388.65135-15250.97869 -1226.28114 820.03735 -2628.09540
n-local -65.31363 -62.94365 -64.72911 -0.09479 -0.33279 -1.25703
augment 10.95193 10.19923 10.08005 -0.35283 1.46780 -0.05361
Kinetic 2746.47592 2742.28949 2722.36769 -7.21211 20.97946 3.80000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3525846 -11.1037466 -10.8279194 0.2514845 -0.0346756 0.7373858
in kB -1.8429640 -1.9766857 -1.9275830 0.0447692 -0.0061729 0.1312692
external PRESSURE = -1.9157442 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
-----------------------------------------------------------------------------------------------
0.992E+02 -.308E+02 -.107E+03 -.981E+02 0.295E+02 0.103E+03 -.117E+01 0.138E+01 0.329E+01 0.108E-03 -.941E-05 -.215E-04
0.582E+02 0.183E+03 0.280E+02 -.579E+02 -.180E+03 -.277E+02 -.309E+00 -.301E+01 -.273E+00 0.143E-03 0.120E-03 0.677E-04
0.155E+03 0.112E+03 0.248E+02 -.153E+03 -.109E+03 -.246E+02 -.166E+01 -.260E+01 -.243E+00 0.517E-04 0.244E-04 -.206E-04
-.132E+03 -.308E+02 -.105E+03 0.129E+03 0.310E+02 0.103E+03 0.266E+01 -.192E+00 0.255E+01 -.104E-03 0.132E-04 0.127E-04
0.637E+02 -.638E+02 -.975E+02 -.610E+02 0.629E+02 0.962E+02 -.260E+01 0.872E+00 0.150E+01 -.245E-03 -.145E-03 -.108E-03
0.520E+02 -.151E+03 -.634E+02 -.498E+02 0.150E+03 0.621E+02 -.221E+01 0.166E+01 0.125E+01 -.941E-04 -.126E-03 0.797E-04
0.849E+02 0.550E+02 -.801E+00 -.871E+02 -.568E+02 -.771E+00 0.215E+01 0.181E+01 0.157E+01 0.148E-03 0.188E-04 0.191E-04
0.118E+03 0.230E+02 -.219E+02 -.118E+03 -.258E+02 0.235E+02 0.146E+00 0.287E+01 -.162E+01 -.194E-03 0.131E-03 0.317E-04
-.211E+02 -.159E+03 0.269E+02 0.227E+02 0.162E+03 -.280E+02 -.165E+01 -.243E+01 0.119E+01 0.433E-03 -.206E-03 0.127E-03
-.407E+02 0.965E+02 0.775E+02 0.422E+02 -.974E+02 -.785E+02 -.160E+01 0.969E+00 0.901E+00 -.361E-03 0.917E-04 0.148E-03
0.196E+02 0.163E+03 -.768E+02 -.198E+02 -.165E+03 0.782E+02 0.184E+00 0.216E+01 -.140E+01 -.481E-04 0.397E-03 -.311E-04
-.391E+02 -.518E+02 -.473E+02 0.374E+02 0.546E+02 0.478E+02 0.172E+01 -.275E+01 -.374E+00 -.252E-03 0.485E-03 -.629E-04
-.433E+02 -.900E+02 -.563E+02 0.413E+02 0.896E+02 0.589E+02 0.210E+01 0.417E+00 -.260E+01 0.201E-03 0.264E-03 -.242E-04
-.212E+03 0.103E+03 0.504E+02 0.214E+03 -.105E+03 -.519E+02 -.196E+01 0.225E+01 0.147E+01 0.653E-03 0.487E-03 0.213E-03
0.510E+02 0.103E+03 0.896E+02 -.528E+02 -.104E+03 -.912E+02 0.180E+01 0.352E+00 0.158E+01 -.427E-03 -.406E-03 -.567E-03
0.714E+02 0.113E+03 -.102E+03 -.728E+02 -.113E+03 0.104E+03 0.141E+01 0.182E+00 -.198E+01 -.672E-03 0.981E-04 0.893E-03
-.844E+02 -.656E+02 0.261E+03 0.120E+03 0.631E+02 -.272E+03 -.361E+02 0.249E+01 0.104E+02 0.887E-04 -.605E-04 0.250E-03
0.780E+02 -.557E+02 -.104E+03 -.849E+02 0.528E+02 0.121E+03 0.695E+01 0.286E+01 -.177E+02 0.524E-03 -.614E-04 0.633E-04
0.658E+02 -.111E+03 0.243E+03 -.320E+02 0.102E+03 -.241E+03 -.338E+02 0.876E+01 -.169E+01 0.983E-04 -.619E-04 0.450E-04
0.235E+03 -.228E+03 -.516E+02 -.219E+03 0.261E+03 0.429E+02 -.158E+02 -.332E+02 0.865E+01 0.164E-03 0.142E-03 0.491E-04
-.402E+02 0.199E+02 0.296E+03 0.252E+02 -.487E+02 -.314E+03 0.150E+02 0.288E+02 0.186E+02 -.360E-03 0.897E-04 0.250E-03
-.212E+03 0.456E+02 -.844E+02 0.217E+03 -.439E+02 0.991E+02 -.533E+01 -.170E+01 -.148E+02 -.951E-04 0.612E-03 0.265E-03
-.874E+02 -.121E+03 0.251E+03 0.766E+02 0.881E+02 -.256E+03 0.108E+02 0.327E+02 0.558E+01 -.347E-04 -.143E-03 0.633E-04
-.311E+03 -.172E+03 -.279E+02 0.337E+03 0.158E+03 0.455E+01 -.264E+02 0.139E+02 0.233E+02 0.118E-03 -.270E-03 -.219E-04
-.119E+01 0.501E+02 -.600E+01 0.106E+01 -.517E+02 0.636E+01 0.151E+00 0.166E+01 -.373E+00 0.149E-03 0.175E-03 0.178E-03
0.994E+02 0.413E+02 -.204E+03 -.982E+02 -.565E+02 0.207E+03 -.113E+01 0.152E+02 -.311E+01 0.176E-03 -.102E-04 -.461E-03
0.261E+02 -.119E+03 0.734E+02 -.395E+02 0.120E+03 -.778E+02 0.132E+02 -.203E+00 0.428E+01 -.550E-03 -.216E-03 -.932E-04
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0.442E+02 0.277E+02 -.719E+02 -.458E+02 -.304E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.207E-04 -.173E-04 0.355E-04
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0.457E+02 -.461E+02 0.774E+02 -.519E+02 0.494E+02 -.814E+02 0.615E+01 -.333E+01 0.394E+01 0.197E-05 -.163E-06 0.493E-05
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0.719E+02 0.144E+02 0.468E+02 -.758E+02 -.138E+02 -.505E+02 0.388E+01 -.547E+00 0.367E+01 0.133E-03 -.552E-05 0.962E-04
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0.310E+01 0.677E+02 0.277E+02 0.151E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.602E-04 0.125E-03 0.440E-04
0.644E+02 -.602E+02 0.933E+02 -.689E+02 0.642E+02 -.990E+02 0.457E+01 -.401E+01 0.566E+01 0.166E-04 -.644E-05 -.117E-05
0.113E+03 0.315E+00 -.450E+02 -.120E+03 -.219E+01 0.484E+02 0.735E+01 0.187E+01 -.337E+01 0.270E-03 0.856E-04 -.965E-04
-.116E+02 -.344E+02 0.489E+02 0.126E+02 0.353E+02 -.517E+02 -.102E+01 -.863E+00 0.286E+01 0.365E-04 -.420E-04 0.690E-04
0.894E+01 -.628E+02 -.271E+02 -.900E+01 0.652E+02 0.290E+02 0.609E-01 -.244E+01 -.189E+01 0.481E-04 -.838E-04 -.193E-04
-.105E+02 0.415E+02 -.860E+01 0.120E+02 -.436E+02 0.102E+02 -.147E+01 0.214E+01 -.160E+01 -.109E-03 0.108E-03 -.533E-05
-.521E+01 0.229E+02 0.575E+02 0.533E+01 -.236E+02 -.604E+02 -.116E+00 0.726E+00 0.299E+01 -.417E-04 0.763E-04 0.103E-03
0.267E+02 0.601E+02 -.173E+01 -.287E+02 -.621E+02 0.484E+00 0.194E+01 0.205E+01 0.124E+01 0.459E-04 0.887E-04 0.307E-04
-.156E+02 0.442E+02 -.323E+02 0.180E+02 -.457E+02 0.335E+02 -.247E+01 0.146E+01 -.124E+01 -.465E-04 0.894E-04 -.544E-04
0.866E+02 -.191E+02 -.264E+02 -.934E+02 0.213E+02 0.253E+02 0.674E+01 -.224E+01 0.112E+01 0.267E-03 -.863E-04 -.733E-05
-.180E+02 -.431E+02 -.790E+02 0.214E+02 0.473E+02 0.837E+02 -.338E+01 -.419E+01 -.473E+01 -.957E-04 -.145E-03 -.222E-03
-.376E+02 -.385E+02 0.717E+02 0.424E+02 0.406E+02 -.766E+02 -.478E+01 -.215E+01 0.494E+01 0.565E-04 0.164E-04 -.868E-04
0.565E+01 -.544E+02 -.591E+02 -.463E+01 0.576E+02 0.653E+02 -.117E+01 -.321E+01 -.637E+01 -.758E-05 0.197E-04 0.152E-03
-.213E+02 -.107E+02 -.860E+02 0.207E+02 0.108E+02 0.912E+02 0.552E+00 -.102E+00 -.523E+01 -.352E-04 -.184E-04 0.128E-04
-.945E+02 0.159E+02 -.785E+01 0.994E+02 -.177E+02 0.701E+01 -.489E+01 0.182E+01 0.843E+00 -.185E-04 0.128E-05 0.761E-06
-.373E+02 -.633E+02 0.750E+02 0.402E+02 0.702E+02 -.779E+02 -.298E+01 -.689E+01 0.288E+01 -.139E-04 0.367E-04 0.227E-04
0.123E+02 -.498E+01 -.829E+02 -.123E+02 0.400E+01 0.882E+02 0.255E-01 0.101E+01 -.528E+01 -.379E-04 -.580E-04 0.135E-03
0.348E+02 0.242E+02 0.163E+01 -.378E+02 -.279E+02 -.388E+01 0.326E+01 0.368E+01 0.236E+01 -.188E-03 -.749E-04 -.950E-04
0.378E+02 -.682E+02 -.116E+02 -.399E+02 0.730E+02 0.109E+02 0.210E+01 -.482E+01 0.761E+00 -.104E-03 0.394E-04 -.389E-04
0.107E+02 -.823E+02 0.139E+02 -.108E+02 0.873E+02 -.161E+02 0.166E+00 -.493E+01 0.213E+01 -.633E-05 -.307E-03 0.121E-03
0.373E+01 -.358E+02 -.736E+02 -.350E+01 0.364E+02 0.790E+02 -.232E+00 -.559E+00 -.533E+01 -.262E-04 -.692E-04 -.234E-03
0.615E+02 -.156E+02 -.437E+00 -.663E+02 0.133E+02 -.668E+00 0.474E+01 0.232E+01 0.111E+01 0.229E-03 0.721E-04 0.657E-04
-.361E+02 -.892E+02 0.869E+02 0.382E+02 0.955E+02 -.920E+02 -.206E+01 -.627E+01 0.505E+01 -.553E-04 -.188E-03 0.115E-03
-.376E+02 -.904E+02 -.710E+02 0.380E+02 0.965E+02 0.767E+02 -.333E+00 -.605E+01 -.568E+01 -.354E-05 -.413E-03 -.337E-03
-.476E+02 0.153E+02 0.515E+02 0.483E+02 -.154E+02 -.545E+02 -.726E+00 0.160E+00 0.298E+01 0.966E-04 0.193E-03 -.355E-04
-.722E+02 0.257E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.243E+01 0.845E+00 -.171E+01 0.681E-04 0.751E-04 0.136E-03
0.365E+02 0.452E+02 0.273E+00 -.391E+02 -.465E+02 0.705E+00 0.262E+01 0.134E+01 -.985E+00 -.288E-03 0.572E-04 0.748E-04
0.598E+01 0.223E+01 0.532E+02 -.652E+01 -.445E+00 -.557E+02 0.538E+00 -.179E+01 0.249E+01 -.197E-03 0.191E-03 -.784E-04
0.351E+02 -.173E+01 -.293E+02 -.374E+02 0.374E+01 0.295E+02 0.232E+01 -.201E+01 -.190E+00 0.816E-05 0.486E-04 0.184E-03
0.176E+02 0.580E+02 -.254E+02 -.187E+02 -.609E+02 0.258E+02 0.110E+01 0.286E+01 -.391E+00 -.519E-05 0.134E-03 0.222E-03
-.293E+02 -.578E+02 -.556E+02 0.306E+02 0.647E+02 0.573E+02 -.133E+01 -.687E+01 -.167E+01 0.513E-04 0.826E-03 0.206E-03
-.765E+02 0.575E+02 -.451E+02 0.822E+02 -.617E+02 0.465E+02 -.567E+01 0.415E+01 -.147E+01 0.581E-03 -.469E-03 0.190E-03
-.708E+02 0.120E+02 0.650E+02 0.760E+02 -.105E+02 -.697E+02 -.515E+01 -.153E+01 0.478E+01 -.596E-03 -.187E-03 0.522E-03
-.356E+02 0.835E+02 -.329E+02 0.375E+02 -.889E+02 0.372E+02 -.195E+01 0.538E+01 -.431E+01 -.242E-03 0.581E-03 -.504E-03
-----------------------------------------------------------------------------------------------
0.398E+02 -.589E+02 -.314E+02 0.135E-12 -.853E-13 0.220E-12 -.398E+02 0.589E+02 0.315E+02 -.215E-02 0.268E-02 0.314E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38489 10.54547 4.83569 -0.002872 0.004942 0.002626
7.94386 7.94221 4.10278 -0.005670 0.006822 -0.003131
4.03791 9.12142 3.35443 -0.001849 -0.000595 0.001607
19.42101 12.77061 7.35488 0.004218 -0.008348 -0.018711
16.52338 11.61665 7.37145 0.139546 -0.029615 0.161028
17.92274 15.51237 7.35260 0.007267 0.007901 -0.000850
8.00313 9.80617 4.20794 -0.014535 -0.000217 0.000358
4.98372 10.71597 3.62114 0.002491 -0.001965 -0.009168
10.74644 10.78971 5.34893 -0.009735 0.007516 0.004072
13.42217 9.50111 5.36090 -0.090055 0.005196 -0.065140
11.17722 8.44787 7.21546 -0.014033 0.004739 0.023001
18.23626 11.49380 6.63593 0.035366 -0.004491 0.062575
19.34998 14.50335 6.68188 0.016676 0.012570 0.013185
19.14557 8.44144 6.58153 -0.010895 -0.019423 0.005612
17.19887 6.41354 5.52567 0.000537 -0.008146 0.018686
17.04578 7.33169 8.45097 0.001604 0.006444 -0.000123
8.38184 10.47043 2.74184 -0.008366 -0.018020 0.000412
9.20145 10.21152 5.27321 0.018462 0.007481 -0.000153
5.71881 11.23184 2.20658 -0.009135 0.008217 -0.002753
3.92335 11.93932 4.02358 -0.000326 -0.018331 0.007776
18.16823 11.65936 4.99117 -0.037615 -0.006823 -0.009242
18.82679 9.99864 6.99994 -0.009323 0.037781 -0.003952
19.22035 14.28869 5.02510 -0.003493 -0.009433 -0.009155
20.77936 15.33047 6.91702 -0.010054 -0.003138 -0.005119
11.78883 9.53158 5.97345 0.021474 0.006781 -0.006734
10.30385 9.20451 8.49654 0.005385 -0.001960 -0.001145
14.08118 11.09569 5.45362 -0.239701 -0.074457 -0.138287
17.78555 7.39759 6.85342 0.009734 0.007238 -0.003527
18.10181 7.70673 9.75517 -0.005285 0.001327 -0.000041
18.25031 5.15973 4.96677 -0.009029 -0.008339 -0.000781
6.03634 9.97362 5.71329 0.003308 0.000407 -0.009489
6.61931 11.56224 5.19872 0.006169 -0.000520 -0.006505
7.61437 10.87017 2.28072 0.005816 0.000366 -0.005060
7.78920 7.48353 5.09110 0.000624 -0.005307 -0.007562
8.89564 7.56276 3.70082 -0.000356 -0.009126 0.004820
7.14059 7.60028 3.43209 0.002143 0.001662 0.005586
3.24225 9.24464 2.60370 0.000399 0.004535 -0.001149
3.57193 8.76612 4.28699 -0.002074 0.001038 0.002829
4.71015 8.32544 3.00003 0.000406 -0.002277 -0.000222
5.16450 11.69406 1.55797 -0.000382 -0.001933 0.005836
3.07205 11.69178 4.41520 0.005278 -0.003236 0.000899
11.23838 11.18949 3.99992 -0.002978 -0.000793 0.014879
10.71249 11.96743 6.26528 0.001506 -0.010928 -0.009153
14.14258 8.45251 6.15021 0.008295 0.017563 -0.003587
13.48528 9.15456 3.90870 0.005507 -0.007249 0.013092
10.23268 7.46445 6.61157 0.004365 0.002990 -0.002895
12.36126 7.76315 7.80520 0.003787 -0.002245 -0.005952
9.35515 9.53372 8.33254 0.001419 0.000625 0.000032
10.78456 9.81180 9.15702 -0.010920 -0.003944 -0.009632
14.76719 11.39406 4.76284 0.005582 0.011269 0.009025
14.25578 11.53826 6.35306 -0.144418 0.021984 -0.138878
19.29682 12.80142 8.45103 0.002811 -0.001613 -0.000747
20.44283 12.39412 7.16799 -0.000139 0.011563 -0.000334
18.53724 12.50664 4.66413 0.006520 0.013416 -0.007204
16.52868 11.41721 8.45351 0.028344 0.025363 0.022946
15.86107 10.87777 6.89475 0.260249 -0.007096 0.114799
16.09062 12.61619 7.20905 0.018231 0.020419 0.011098
17.90035 16.52114 6.91202 -0.001509 -0.001759 -0.002312
17.98467 15.62285 8.44657 -0.000521 0.000988 0.004509
16.96088 15.02901 7.12459 -0.003219 0.003997 0.000890
19.46192 15.03620 4.45581 0.003366 0.003439 -0.006024
20.78924 16.03148 7.58627 0.001043 0.000275 -0.001480
19.49199 8.34014 5.13061 0.001609 0.004618 -0.003615
20.32092 8.03375 7.40334 0.006791 0.003626 0.004722
15.94574 5.77292 6.01905 0.006625 0.005568 -0.006894
16.95414 7.27063 4.33203 -0.002033 0.001912 -0.004499
15.93026 8.31951 8.54361 -0.001477 -0.003017 0.009263
16.52925 5.94368 8.62650 0.002607 -0.011367 -0.001002
18.29929 8.67854 9.97959 -0.000123 -0.002538 -0.004452
18.91214 7.12452 9.95149 0.007315 0.000176 0.005385
18.98894 5.38069 4.30307 -0.001464 0.001891 -0.007077
18.53703 4.40414 5.58553 -0.009292 0.003605 -0.007811
-----------------------------------------------------------------------------------
total drift: -0.029424 -0.000072 0.025807
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3843047074 eV
energy without entropy= -383.4348264356 energy(sigma->0) = -383.40114528
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.177
5 0.673 1.508 0.017 2.198
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.265 1.903
10 0.678 0.984 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.980 0.237 1.896
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.963 2.234 0.014 3.212
27 0.965 2.237 0.014 3.215
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
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 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 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 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 753.059
User time (sec): 651.387
System time (sec): 101.672
Elapsed time (sec): 753.946
Maximum memory used (kb): 1340308.
Average memory used (kb): N/A
Minor page faults: 455357
Major page faults: 0
Voluntary context switches: 14598