./iterations/neb0_image06_iter4_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:45:37
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.368 0.571 0.412- 31 1.10 32 1.10 8 1.87 7 1.88
2 0.363 0.459 0.557- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.460 0.501 0.393- 37 1.09 39 1.09 38 1.10 8 1.87
4 0.623 0.622 0.351- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.591 0.528 0.503- 56 1.10 57 1.10 55 1.10 12 1.86
6 0.636 0.728 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.344 0.544 0.523- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.429 0.581 0.408- 20 1.67 19 1.69 1 1.87 3 1.87
9 0.239 0.547 0.557- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.197 0.460 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.220 0.401 0.516- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.580 0.559 0.388- 22 1.63 21 1.67 5 1.86 4 1.88
13 0.618 0.711 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.574 0.435 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.642 0.331 0.317- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.357 0.601 0.599- 33 0.98 7 1.66
18 0.289 0.542 0.516- 9 1.64 7 1.65
19 0.442 0.617 0.507- 40 0.97 8 1.69
20 0.442 0.633 0.324- 41 0.97 8 1.67
21 0.530 0.596 0.383- 54 0.97 12 1.67
22 0.581 0.495 0.321- 12 1.63 14 1.64
23 0.563 0.725 0.376- 61 0.97 13 1.68
24 0.645 0.760 0.318- 62 0.97 13 1.66
25 0.219 0.469 0.591- 9 1.74 10 1.75 11 1.76
26 0.214 0.422 0.406- 48 1.02 49 1.02 11 1.72
27 0.146 0.499 0.719- 50 1.02 51 1.02 10 1.73
28 0.587 0.357 0.291- 14 1.73 16 1.76 15 1.76
29 0.683 0.377 0.265- 69 1.02 70 1.02 16 1.72
30 0.519 0.257 0.228- 72 1.02 71 1.02 15 1.72
31 0.358 0.535 0.360- 1 1.10
32 0.352 0.619 0.395- 1 1.10
33 0.387 0.619 0.589- 17 0.98
34 0.354 0.420 0.508- 2 1.10
35 0.347 0.445 0.621- 2 1.10
36 0.400 0.458 0.567- 2 1.10
37 0.496 0.511 0.390- 3 1.09
38 0.451 0.477 0.330- 3 1.10
39 0.454 0.466 0.448- 3 1.09
40 0.473 0.631 0.513- 19 0.97
41 0.474 0.635 0.313- 20 0.97
42 0.237 0.591 0.637- 9 1.50
43 0.210 0.575 0.485- 9 1.49
44 0.190 0.387 0.713- 10 1.49
45 0.228 0.490 0.765- 10 1.49
46 0.263 0.364 0.522- 11 1.49
47 0.182 0.356 0.543- 11 1.49
48 0.241 0.437 0.370- 26 1.02
49 0.186 0.445 0.384- 26 1.02
50 0.146 0.549 0.734- 27 1.02
51 0.118 0.486 0.685- 27 1.02
52 0.657 0.604 0.370- 4 1.10
53 0.623 0.623 0.277- 4 1.10
54 0.532 0.644 0.378- 21 0.97
55 0.623 0.501 0.506- 5 1.10
56 0.565 0.492 0.524- 5 1.10
57 0.592 0.568 0.553- 5 1.10
58 0.631 0.780 0.523- 6 1.10
59 0.671 0.716 0.514- 6 1.10
60 0.617 0.697 0.552- 6 1.10
61 0.552 0.771 0.373- 23 0.97
62 0.663 0.796 0.343- 24 0.97
63 0.527 0.433 0.220- 14 1.49
64 0.604 0.451 0.171- 14 1.49
65 0.563 0.250 0.376- 15 1.49
66 0.507 0.338 0.358- 15 1.49
67 0.651 0.337 0.414- 16 1.49
68 0.645 0.260 0.288- 16 1.49
69 0.696 0.418 0.296- 29 1.02
70 0.686 0.380 0.198- 29 1.02
71 0.497 0.281 0.187- 30 1.02
72 0.537 0.222 0.194- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.367552070 0.570644100 0.412059160
0.363220620 0.458736910 0.557491750
0.460391220 0.500730880 0.393063730
0.623259430 0.622065020 0.350883510
0.591202680 0.527605310 0.503179340
0.635763480 0.727608680 0.504587490
0.344207950 0.543919990 0.522767630
0.429354640 0.581123780 0.407684650
0.238819250 0.546570110 0.557101200
0.196708040 0.460352080 0.698583070
0.219725630 0.400976570 0.516155270
0.580470640 0.559499440 0.388357280
0.617673140 0.710576980 0.387402730
0.574493220 0.434708720 0.248217520
0.543416110 0.300321730 0.314863280
0.641605000 0.331221000 0.316580440
0.357424810 0.600732010 0.598802340
0.289343560 0.542104030 0.515808070
0.442114580 0.616529630 0.506654260
0.442154940 0.633096550 0.324430350
0.530423050 0.596146700 0.382859470
0.580946370 0.495134010 0.321227390
0.562728600 0.725357730 0.375850580
0.645459280 0.759846520 0.317592160
0.219188200 0.468618010 0.591229590
0.213682660 0.422262280 0.405827780
0.146293790 0.499353820 0.718785710
0.587038930 0.356591580 0.291270460
0.682681100 0.377396210 0.265408750
0.519432200 0.257105600 0.227840800
0.357547210 0.534858400 0.359790430
0.351918850 0.618946450 0.395086910
0.387278900 0.619119310 0.589165090
0.354485190 0.420168660 0.508130920
0.347489620 0.444950210 0.621183130
0.399541850 0.457533550 0.567432740
0.496015010 0.510521130 0.389889200
0.450790330 0.476860920 0.329998000
0.454214230 0.465555170 0.447519070
0.472856920 0.630907810 0.512787250
0.473974870 0.635326180 0.313055400
0.237145170 0.590918470 0.637316400
0.210010450 0.574852990 0.485399030
0.190013280 0.387222640 0.712949000
0.228264210 0.489510460 0.764712440
0.263047010 0.364390990 0.521976320
0.182162990 0.356210500 0.542749500
0.240667980 0.436759850 0.369667570
0.185647030 0.445489970 0.383527810
0.145519340 0.548934980 0.733825210
0.118256630 0.485614890 0.685256370
0.656664250 0.603737290 0.369686790
0.622528420 0.622867720 0.277248620
0.532425690 0.644437450 0.378084170
0.623340690 0.501049310 0.505870780
0.565126800 0.492066120 0.523532330
0.592145440 0.568121970 0.552816410
0.630510850 0.780388580 0.522786130
0.671361720 0.716216710 0.513982950
0.616795040 0.697060800 0.552376530
0.552331410 0.771265910 0.372993780
0.663304590 0.795631740 0.342673840
0.526905470 0.432778060 0.219568890
0.603757240 0.450757870 0.170800840
0.563384410 0.249597470 0.375966490
0.506672440 0.338288000 0.358033770
0.650878720 0.337323700 0.414032590
0.645375710 0.259837090 0.288455530
0.695878480 0.418251850 0.295722850
0.685637040 0.380421180 0.198050650
0.497337270 0.280502610 0.186904850
0.536938410 0.221745320 0.193979270
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)
0.36755207 0.57064410 0.41205916
0.36322062 0.45873691 0.55749175
0.46039122 0.50073088 0.39306373
0.62325943 0.62206502 0.35088351
0.59120268 0.52760531 0.50317934
0.63576348 0.72760868 0.50458749
0.34420795 0.54391999 0.52276763
0.42935464 0.58112378 0.40768465
0.23881925 0.54657011 0.55710120
0.19670804 0.46035208 0.69858307
0.21972563 0.40097657 0.51615527
0.58047064 0.55949944 0.38835728
0.61767314 0.71057698 0.38740273
0.57449322 0.43470872 0.24821752
0.54341611 0.30032173 0.31486328
0.64160500 0.33122100 0.31658044
0.35742481 0.60073201 0.59880234
0.28934356 0.54210403 0.51580807
0.44211458 0.61652963 0.50665426
0.44215494 0.63309655 0.32443035
0.53042305 0.59614670 0.38285947
0.58094637 0.49513401 0.32122739
0.56272860 0.72535773 0.37585058
0.64545928 0.75984652 0.31759216
0.21918820 0.46861801 0.59122959
0.21368266 0.42226228 0.40582778
0.14629379 0.49935382 0.71878571
0.58703893 0.35659158 0.29127046
0.68268110 0.37739621 0.26540875
0.51943220 0.25710560 0.22784080
0.35754721 0.53485840 0.35979043
0.35191885 0.61894645 0.39508691
0.38727890 0.61911931 0.58916509
0.35448519 0.42016866 0.50813092
0.34748962 0.44495021 0.62118313
0.39954185 0.45753355 0.56743274
0.49601501 0.51052113 0.38988920
0.45079033 0.47686092 0.32999800
0.45421423 0.46555517 0.44751907
0.47285692 0.63090781 0.51278725
0.47397487 0.63532618 0.31305540
0.23714517 0.59091847 0.63731640
0.21001045 0.57485299 0.48539903
0.19001328 0.38722264 0.71294900
0.22826421 0.48951046 0.76471244
0.26304701 0.36439099 0.52197632
0.18216299 0.35621050 0.54274950
0.24066798 0.43675985 0.36966757
0.18564703 0.44548997 0.38352781
0.14551934 0.54893498 0.73382521
0.11825663 0.48561489 0.68525637
0.65666425 0.60373729 0.36968679
0.62252842 0.62286772 0.27724862
0.53242569 0.64443745 0.37808417
0.62334069 0.50104931 0.50587078
0.56512680 0.49206612 0.52353233
0.59214544 0.56812197 0.55281641
0.63051085 0.78038858 0.52278613
0.67136172 0.71621671 0.51398295
0.61679504 0.69706080 0.55237653
0.55233141 0.77126591 0.37299378
0.66330459 0.79563174 0.34267384
0.52690547 0.43277806 0.21956889
0.60375724 0.45075787 0.17080084
0.56338441 0.24959747 0.37596649
0.50667244 0.33828800 0.35803377
0.65087872 0.33732370 0.41403259
0.64537571 0.25983709 0.28845553
0.69587848 0.41825185 0.29572285
0.68563704 0.38042118 0.19805065
0.49733727 0.28050261 0.18690485
0.53693841 0.22174532 0.19397927
position of ions in cartesian coordinates (Angst):
11.02656210 11.41288200 6.18088740
10.89661860 9.17473820 8.36237625
13.81173660 10.01461760 5.89595595
18.69778290 12.44130040 5.26325265
17.73608040 10.55210620 7.54769010
19.07290440 14.55217360 7.56881235
10.32623850 10.87839980 7.84151445
12.88063920 11.62247560 6.11526975
7.16457750 10.93140220 8.35651800
5.90124120 9.20704160 10.47874605
6.59176890 8.01953140 7.74232905
17.41411920 11.18998880 5.82535920
18.53019420 14.21153960 5.81104095
17.23479660 8.69417440 3.72326280
16.30248330 6.00643460 4.72294920
19.24815000 6.62442000 4.74870660
10.72274430 12.01464020 8.98203510
8.68030680 10.84208060 7.73712105
13.26343740 12.33059260 7.59981390
13.26464820 12.66193100 4.86645525
15.91269150 11.92293400 5.74289205
17.42839110 9.90268020 4.81841085
16.88185800 14.50715460 5.63775870
19.36377840 15.19693040 4.76388240
6.57564600 9.37236020 8.86844385
6.41047980 8.44524560 6.08741670
4.38881370 9.98707640 10.78178565
17.61116790 7.13183160 4.36905690
20.48043300 7.54792420 3.98113125
15.58296600 5.14211200 3.41761200
10.72641630 10.69716800 5.39685645
10.55756550 12.37892900 5.92630365
11.61836700 12.38238620 8.83747635
10.63455570 8.40337320 7.62196380
10.42468860 8.89900420 9.31774695
11.98625550 9.15067100 8.51149110
14.88045030 10.21042260 5.84833800
13.52370990 9.53721840 4.94997000
13.62642690 9.31110340 6.71278605
14.18570760 12.61815620 7.69180875
14.21924610 12.70652360 4.69583100
7.11435510 11.81836940 9.55974600
6.30031350 11.49705980 7.28098545
5.70039840 7.74445280 10.69423500
6.84792630 9.79020920 11.47068660
7.89141030 7.28781980 7.82964480
5.46488970 7.12421000 8.14124250
7.22003940 8.73519700 5.54501355
5.56941090 8.90979940 5.75291715
4.36558020 10.97869960 11.00737815
3.54769890 9.71229780 10.27884555
19.69992750 12.07474580 5.54530185
18.67585260 12.45735440 4.15872930
15.97277070 12.88874900 5.67126255
18.70022070 10.02098620 7.58806170
16.95380400 9.84132240 7.85298495
17.76436320 11.36243940 8.29224615
18.91532550 15.60777160 7.84179195
20.14085160 14.32433420 7.70974425
18.50385120 13.94121600 8.28564795
16.56994230 15.42531820 5.59490670
19.89913770 15.91263480 5.14010760
15.80716410 8.65556120 3.29353335
18.11271720 9.01515740 2.56201260
16.90153230 4.99194940 5.63949735
15.20017320 6.76576000 5.37050655
19.52636160 6.74647400 6.21048885
19.36127130 5.19674180 4.32683295
20.87635440 8.36503700 4.43584275
20.56911120 7.60842360 2.97075975
14.92011810 5.61005220 2.80357275
16.10815230 4.43490640 2.90968905
--------------------------------------------------------------------------------------------------------
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 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2382
Maximum index for augmentation-charges 4252 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1514143E+04 (-0.4354689E+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 = 16340.46387661
-Hartree energ DENC = -21855.68693954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31574176
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02207432
eigenvalues EBANDS = -1040.82163073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1514.14307459 eV
energy without entropy = 1514.12100028 energy(sigma->0) = 1514.13571649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1260362E+04 (-0.1181732E+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 = 16340.46387661
-Hartree energ DENC = -21855.68693954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31574176
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02938233
eigenvalues EBANDS = -2301.19137198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.78064136 eV
energy without entropy = 253.75125903 energy(sigma->0) = 253.77084725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6132953E+03 (-0.6099598E+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 = 16340.46387661
-Hartree energ DENC = -21855.68693954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31574176
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01292580
eigenvalues EBANDS = -2914.47017028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.51461347 eV
energy without entropy = -359.52753927 energy(sigma->0) = -359.51892207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7358565E+02 (-0.7332335E+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 = 16340.46387661
-Hartree energ DENC = -21855.68693954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31574176
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03340585
eigenvalues EBANDS = -2988.07630422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.10026736 eV
energy without entropy = -433.13367321 energy(sigma->0) = -433.11140264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1679334E+01 (-0.1676297E+01)
number of electron 184.0000048 magnetization
augmentation part 8.2908149 magnetization
Broyden mixing:
rms(total) = 0.42599E+01 rms(broyden)= 0.42573E+01
rms(prec ) = 0.44195E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -21855.68693954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31574176
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03366463
eigenvalues EBANDS = -2989.75589709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.77960145 eV
energy without entropy = -434.81326608 energy(sigma->0) = -434.79082299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4587796E+02 (-0.1483691E+02)
number of electron 184.0000043 magnetization
augmentation part 6.4125690 magnetization
Broyden mixing:
rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1538
1.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22280.61262653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.56327157
PAW double counting = 10122.78603684 -9977.29348553
entropy T*S EENTRO = 0.04293153
eigenvalues EBANDS = -2539.09335019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.90164010 eV
energy without entropy = -388.94457163 energy(sigma->0) = -388.91595061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3484513E+01 (-0.1257516E+01)
number of electron 184.0000043 magnetization
augmentation part 6.1133550 magnetization
Broyden mixing:
rms(total) = 0.10370E+01 rms(broyden)= 0.10367E+01
rms(prec ) = 0.10617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
1.2922 1.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22421.48014038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.78726120
PAW double counting = 15049.01071457 -14904.26173957
entropy T*S EENTRO = 0.04605884
eigenvalues EBANDS = -2402.22486417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.41712731 eV
energy without entropy = -385.46318615 energy(sigma->0) = -385.43248026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1434958E+01 (-0.1854660E+00)
number of electron 184.0000043 magnetization
augmentation part 6.2122406 magnetization
Broyden mixing:
rms(total) = 0.41829E+00 rms(broyden)= 0.41824E+00
rms(prec ) = 0.43700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4921
2.3114 1.0825 1.0825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22493.19005574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.72844903
PAW double counting = 17262.50503582 -17117.96773557
entropy T*S EENTRO = 0.04611337
eigenvalues EBANDS = -2332.80955848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.98216936 eV
energy without entropy = -384.02828273 energy(sigma->0) = -383.99754049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5303126E+00 (-0.1017645E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1784584 magnetization
Broyden mixing:
rms(total) = 0.13183E+00 rms(broyden)= 0.13160E+00
rms(prec ) = 0.15315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
2.3139 1.0627 1.0627 0.7485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22578.73202048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04894820
PAW double counting = 18971.93445898 -18827.71784620
entropy T*S EENTRO = 0.04244220
eigenvalues EBANDS = -2250.73342165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45185676 eV
energy without entropy = -383.49429896 energy(sigma->0) = -383.46600416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5263779E-01 (-0.4448013E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1744523 magnetization
Broyden mixing:
rms(total) = 0.10470E+00 rms(broyden)= 0.10444E+00
rms(prec ) = 0.12159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1635
2.2975 1.1731 0.9224 0.9224 0.5020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22590.86965229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34100711
PAW double counting = 18999.81605478 -18855.56703028
entropy T*S EENTRO = 0.03991875
eigenvalues EBANDS = -2238.86509925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39921897 eV
energy without entropy = -383.43913772 energy(sigma->0) = -383.41252522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1876073E-01 (-0.2617423E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1698778 magnetization
Broyden mixing:
rms(total) = 0.82936E-01 rms(broyden)= 0.82623E-01
rms(prec ) = 0.98324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1407
2.2210 1.5863 1.0547 1.0547 0.4636 0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22600.02217341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51492500
PAW double counting = 19001.55260393 -18857.27068869
entropy T*S EENTRO = 0.04144915
eigenvalues EBANDS = -2229.90215642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38045824 eV
energy without entropy = -383.42190739 energy(sigma->0) = -383.39427463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3150884E-01 (-0.3007225E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1690685 magnetization
Broyden mixing:
rms(total) = 0.55333E-01 rms(broyden)= 0.55315E-01
rms(prec ) = 0.70160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
2.2034 2.2034 1.0872 1.0872 0.7359 0.5763 0.5763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22613.49714277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74730692
PAW double counting = 18991.28130076 -18846.94977458
entropy T*S EENTRO = 0.04521534
eigenvalues EBANDS = -2216.68143728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34894940 eV
energy without entropy = -383.39416475 energy(sigma->0) = -383.36402118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1245625E-01 (-0.1596835E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1675152 magnetization
Broyden mixing:
rms(total) = 0.80512E-01 rms(broyden)= 0.80182E-01
rms(prec ) = 0.91676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
2.5552 2.5552 1.1266 1.1266 1.0278 0.5323 0.5323 0.4697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22634.41347222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10970843
PAW double counting = 18983.71378852 -18839.33180788
entropy T*S EENTRO = 0.04443703
eigenvalues EBANDS = -2196.16472925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33649316 eV
energy without entropy = -383.38093018 energy(sigma->0) = -383.35130550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1618799E-01 (-0.6899465E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1667828 magnetization
Broyden mixing:
rms(total) = 0.32090E-01 rms(broyden)= 0.31893E-01
rms(prec ) = 0.39907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2073
2.8425 2.5795 1.1014 1.1014 1.0746 0.5594 0.5594 0.5239 0.5239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22648.21296245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32338103
PAW double counting = 18978.72073168 -18834.30571605
entropy T*S EENTRO = 0.04501630
eigenvalues EBANDS = -2182.59633788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32030517 eV
energy without entropy = -383.36532147 energy(sigma->0) = -383.33531060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3721766E-02 (-0.9739108E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1652445 magnetization
Broyden mixing:
rms(total) = 0.20169E-01 rms(broyden)= 0.19992E-01
rms(prec ) = 0.27137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2200
3.1707 2.5346 1.1038 1.1038 1.0401 0.8437 0.5797 0.5797 0.6218 0.6218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22655.70403504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41433845
PAW double counting = 18963.89753437 -18819.47237315
entropy T*S EENTRO = 0.04639207
eigenvalues EBANDS = -2175.21146584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32402693 eV
energy without entropy = -383.37041900 energy(sigma->0) = -383.33949096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8427674E-02 (-0.8059987E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1637016 magnetization
Broyden mixing:
rms(total) = 0.23786E-01 rms(broyden)= 0.23699E-01
rms(prec ) = 0.28932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
3.7499 2.5091 1.5882 1.1168 1.1168 0.9658 0.9658 0.5501 0.5501 0.5142
0.5142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22664.06612110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48976104
PAW double counting = 18946.25617638 -18801.82536599
entropy T*S EENTRO = 0.04673542
eigenvalues EBANDS = -2166.93922256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33245461 eV
energy without entropy = -383.37919002 energy(sigma->0) = -383.34803308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9364992E-02 (-0.6827227E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1631318 magnetization
Broyden mixing:
rms(total) = 0.16004E-01 rms(broyden)= 0.15858E-01
rms(prec ) = 0.19199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
4.2465 2.5050 2.2824 1.0651 1.0651 1.0257 0.7970 0.7970 0.5484 0.5484
0.5027 0.5027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22673.17078503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56031163
PAW double counting = 18929.57336683 -18785.13738745
entropy T*S EENTRO = 0.05064817
eigenvalues EBANDS = -2157.92355595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34181960 eV
energy without entropy = -383.39246776 energy(sigma->0) = -383.35870232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7975117E-02 (-0.4617467E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1625017 magnetization
Broyden mixing:
rms(total) = 0.10504E-01 rms(broyden)= 0.10486E-01
rms(prec ) = 0.12889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
4.2734 2.5047 2.2815 1.0637 1.0637 1.0325 0.7911 0.7911 0.5485 0.5485
0.5018 0.5018 0.1278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22678.28193465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58907981
PAW double counting = 18926.00568977 -18781.57226373
entropy T*S EENTRO = 0.05348271
eigenvalues EBANDS = -2152.84943083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34979472 eV
energy without entropy = -383.40327742 energy(sigma->0) = -383.36762228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2471297E-02 (-0.1602336E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1629269 magnetization
Broyden mixing:
rms(total) = 0.10130E-01 rms(broyden)= 0.10122E-01
rms(prec ) = 0.12583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2118
4.2396 2.4570 2.3449 1.0549 1.0549 1.0499 0.8070 0.8070 0.5470 0.5470
0.5059 0.5059 0.5218 0.5218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22679.22623205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58741731
PAW double counting = 18926.19171921 -18781.75739270
entropy T*S EENTRO = 0.05535147
eigenvalues EBANDS = -2151.90871146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35226601 eV
energy without entropy = -383.40761748 energy(sigma->0) = -383.37071650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2688031E-03 (-0.1249985E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1628962 magnetization
Broyden mixing:
rms(total) = 0.97386E-02 rms(broyden)= 0.97370E-02
rms(prec ) = 0.12230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1410
4.2431 2.4448 2.3568 1.0548 1.0548 1.0499 0.8034 0.8034 0.5468 0.5468
0.5061 0.5061 0.5143 0.5143 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22679.34380837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58844124
PAW double counting = 18927.48966873 -18783.05552843
entropy T*S EENTRO = 0.05554676
eigenvalues EBANDS = -2151.79243695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35253482 eV
energy without entropy = -383.40808158 energy(sigma->0) = -383.37105040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.1027684E-03 (-0.1283986E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1628610 magnetization
Broyden mixing:
rms(total) = 0.96593E-02 rms(broyden)= 0.96589E-02
rms(prec ) = 0.12133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
4.3062 2.4608 2.3141 1.3021 1.0509 1.0509 1.0496 0.7072 0.7072 0.8069
0.8069 0.5464 0.5464 0.5079 0.5079 0.4223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22679.30797196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58857805
PAW double counting = 18927.40157347 -18782.96749856
entropy T*S EENTRO = 0.05534801
eigenvalues EBANDS = -2151.82804326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35243205 eV
energy without entropy = -383.40778006 energy(sigma->0) = -383.37088138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.6039934E-03 (-0.1693614E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1629737 magnetization
Broyden mixing:
rms(total) = 0.94600E-02 rms(broyden)= 0.94563E-02
rms(prec ) = 0.11711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
4.4411 2.4427 2.4532 2.3746 0.8591 0.8591 1.0704 1.0704 1.0273 0.8506
0.8506 0.5470 0.5470 0.5081 0.5081 0.5947 0.5947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22679.02403418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58679412
PAW double counting = 18924.64722126 -18780.21235866
entropy T*S EENTRO = 0.05346949
eigenvalues EBANDS = -2152.10850229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35182805 eV
energy without entropy = -383.40529754 energy(sigma->0) = -383.36965122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1070745E-02 (-0.9337149E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1628135 magnetization
Broyden mixing:
rms(total) = 0.10524E-01 rms(broyden)= 0.10508E-01
rms(prec ) = 0.12414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3720
4.8800 3.3519 2.4591 2.4591 1.1052 1.1052 1.1771 1.0205 1.0205 1.0346
1.0346 0.5473 0.5473 0.6672 0.6367 0.6367 0.5061 0.5061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22679.17757304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58812213
PAW double counting = 18922.39825549 -18777.96298563
entropy T*S EENTRO = 0.05011654
eigenvalues EBANDS = -2151.95441648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35289880 eV
energy without entropy = -383.40301534 energy(sigma->0) = -383.36960431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6891318E-02 (-0.2721677E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1630079 magnetization
Broyden mixing:
rms(total) = 0.81257E-02 rms(broyden)= 0.81077E-02
rms(prec ) = 0.94239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4203
5.3222 4.0263 2.6405 2.3923 1.2872 1.2872 0.9875 0.9875 1.0814 1.0814
1.0497 0.5477 0.5477 0.7120 0.7120 0.5079 0.5079 0.6535 0.6535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22680.63846176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58479853
PAW double counting = 18923.78463756 -18779.34645006
entropy T*S EENTRO = 0.04542662
eigenvalues EBANDS = -2150.49532321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35979012 eV
energy without entropy = -383.40521673 energy(sigma->0) = -383.37493232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.3728870E-02 (-0.1740856E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1625937 magnetization
Broyden mixing:
rms(total) = 0.10596E-01 rms(broyden)= 0.10587E-01
rms(prec ) = 0.11859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4107
5.3054 4.4794 2.6967 2.3896 1.4561 1.4561 1.1179 1.0691 1.0691 0.8904
0.8904 0.7908 0.7908 0.5474 0.5474 0.6023 0.6023 0.5055 0.5055 0.5016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22680.90124759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57984793
PAW double counting = 18920.94795534 -18776.50886618
entropy T*S EENTRO = 0.04237026
eigenvalues EBANDS = -2150.22916096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36351899 eV
energy without entropy = -383.40588925 energy(sigma->0) = -383.37764241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1012210E-02 (-0.1422381E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1626718 magnetization
Broyden mixing:
rms(total) = 0.12979E-01 rms(broyden)= 0.12977E-01
rms(prec ) = 0.14320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3638
5.4110 4.0084 2.7121 2.3606 1.5308 1.5308 0.9068 0.9068 1.0862 1.0862
1.1200 0.7779 0.7779 0.5474 0.5474 0.6308 0.6308 0.5060 0.5060 0.5721
0.4841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22680.46469001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57594162
PAW double counting = 18919.49290757 -18775.05340972
entropy T*S EENTRO = 0.04085637
eigenvalues EBANDS = -2150.66171923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36453120 eV
energy without entropy = -383.40538756 energy(sigma->0) = -383.37814999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8526475E-03 (-0.9020191E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1627675 magnetization
Broyden mixing:
rms(total) = 0.14230E-01 rms(broyden)= 0.14228E-01
rms(prec ) = 0.15517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3994
6.0077 2.5353 2.5353 2.7959 2.3511 1.5676 1.5676 0.9508 0.9508 1.0750
1.0750 1.0834 0.8049 0.8049 0.5473 0.5473 0.6723 0.6723 0.5071 0.5071
0.6146 0.6146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22681.47031400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57983672
PAW double counting = 18922.01459176 -18777.57517537
entropy T*S EENTRO = 0.04322430
eigenvalues EBANDS = -2149.66312946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36538384 eV
energy without entropy = -383.40860815 energy(sigma->0) = -383.37979194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.9845473E-03 (-0.6778732E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1629511 magnetization
Broyden mixing:
rms(total) = 0.19041E-01 rms(broyden)= 0.18997E-01
rms(prec ) = 0.20641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3336
5.9795 2.4076 2.4076 2.7974 2.3438 1.5936 1.5936 0.9433 0.9433 1.0750
1.0750 1.0868 0.8020 0.8020 0.5474 0.5474 0.6753 0.6753 0.5070 0.5070
0.6184 0.6184 0.1249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.03015134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58587366
PAW double counting = 18930.21554664 -18785.77683787
entropy T*S EENTRO = 0.05439119
eigenvalues EBANDS = -2147.12077288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36636839 eV
energy without entropy = -383.42075958 energy(sigma->0) = -383.38449879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7903586E-03 (-0.3558935E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1625187 magnetization
Broyden mixing:
rms(total) = 0.13405E-01 rms(broyden)= 0.13402E-01
rms(prec ) = 0.14914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
6.4488 2.7432 3.0948 2.3977 1.0121 1.0121 1.6033 1.6033 1.3744 0.9307
0.9307 1.0510 1.0510 0.8315 0.8315 0.5474 0.5474 0.7074 0.6464 0.6464
0.5025 0.5025 0.5173 0.5173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22683.77250145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58483745
PAW double counting = 18930.44791327 -18786.00902752
entropy T*S EENTRO = 0.05310567
eigenvalues EBANDS = -2147.37706838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36715875 eV
energy without entropy = -383.42026442 energy(sigma->0) = -383.38486064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.3738327E-02 (-0.2114748E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1626119 magnetization
Broyden mixing:
rms(total) = 0.11572E-01 rms(broyden)= 0.11550E-01
rms(prec ) = 0.12432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3688
6.7924 3.4063 3.1293 2.4553 1.0031 1.0031 1.5938 1.5938 1.3993 0.9565
0.9565 1.0915 1.0915 0.9423 0.9423 0.5474 0.5474 0.6736 0.6736 0.6243
0.6243 0.6242 0.5070 0.5070 0.5345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22683.48770220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57536863
PAW double counting = 18929.60038065 -18785.15934055
entropy T*S EENTRO = 0.04698026
eigenvalues EBANDS = -2147.65216607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37089708 eV
energy without entropy = -383.41787733 energy(sigma->0) = -383.38655716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2473909E-02 (-0.2340914E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1631629 magnetization
Broyden mixing:
rms(total) = 0.13258E-01 rms(broyden)= 0.13246E-01
rms(prec ) = 0.13919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3938
7.0961 3.8207 3.2872 2.4024 1.7776 1.7776 0.9430 0.9430 1.3830 1.3830
0.9422 0.9422 1.0108 1.0108 0.9939 0.5474 0.5474 0.7066 0.7066 0.6897
0.6281 0.6281 0.5072 0.5072 0.5280 0.5280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22683.39861783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56845142
PAW double counting = 18930.53647583 -18786.09370273
entropy T*S EENTRO = 0.04453807
eigenvalues EBANDS = -2147.73609795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37337099 eV
energy without entropy = -383.41790905 energy(sigma->0) = -383.38821701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.2628918E-02 (-0.6971968E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1631588 magnetization
Broyden mixing:
rms(total) = 0.15306E-01 rms(broyden)= 0.15303E-01
rms(prec ) = 0.15976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
7.2426 4.2988 3.3645 2.2422 2.2422 2.2996 0.8813 0.8813 1.4646 0.9296
0.9296 1.1484 1.1484 0.9959 0.9959 0.7385 0.7385 0.5474 0.5474 0.6480
0.6480 0.6017 0.6017 0.5072 0.5072 0.6456 0.5590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22683.15851434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56094147
PAW double counting = 18930.89270567 -18786.44859701
entropy T*S EENTRO = 0.04284583
eigenvalues EBANDS = -2147.97096372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37599990 eV
energy without entropy = -383.41884573 energy(sigma->0) = -383.39028185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.1676475E-02 (-0.8243953E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1634042 magnetization
Broyden mixing:
rms(total) = 0.16609E-01 rms(broyden)= 0.16607E-01
rms(prec ) = 0.17371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
7.2855 4.5597 3.4394 2.2860 2.2860 2.0884 1.7448 0.8605 0.8605 0.9240
0.9240 1.2319 1.0261 0.9814 0.9814 0.7562 0.7562 0.5474 0.5474 0.6715
0.6715 0.7084 0.6074 0.6074 0.5071 0.5071 0.5078 0.4865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22682.42658849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55296318
PAW double counting = 18929.08440617 -18784.63910158
entropy T*S EENTRO = 0.04036305
eigenvalues EBANDS = -2148.69530092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37767638 eV
energy without entropy = -383.41803943 energy(sigma->0) = -383.39113073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.1237773E-02 (-0.1540912E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1636183 magnetization
Broyden mixing:
rms(total) = 0.20558E-01 rms(broyden)= 0.20557E-01
rms(prec ) = 0.21626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3614
7.2873 4.5460 3.4504 2.2873 2.2873 2.0866 1.7629 0.8624 0.8624 0.9252
0.9252 1.2172 1.0326 0.9770 0.9770 0.7588 0.7588 0.5474 0.5474 0.6744
0.6744 0.7131 0.6110 0.6110 0.5071 0.5071 0.5074 0.5074 0.0680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22681.93844201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54935877
PAW double counting = 18928.45834663 -18784.01230076
entropy T*S EENTRO = 0.03932690
eigenvalues EBANDS = -2149.18078588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37891415 eV
energy without entropy = -383.41824105 energy(sigma->0) = -383.39202312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1499060E-04 (-0.4407570E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1638482 magnetization
Broyden mixing:
rms(total) = 0.22244E-01 rms(broyden)= 0.22244E-01
rms(prec ) = 0.23279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
7.2877 4.5457 3.4510 2.2846 2.2846 2.0794 1.7736 0.8623 0.8623 0.9252
0.9252 1.2160 1.0324 0.9771 0.9771 0.7591 0.7591 0.5474 0.5474 0.6740
0.6740 0.7130 0.6112 0.6112 0.5071 0.5071 0.5077 0.5077 0.0391 0.0391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22682.00177240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54937718
PAW double counting = 18928.71245970 -18784.26644074
entropy T*S EENTRO = 0.03944044
eigenvalues EBANDS = -2149.11754555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37889916 eV
energy without entropy = -383.41833960 energy(sigma->0) = -383.39204598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1779304E-04 (-0.1036980E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1638353 magnetization
Broyden mixing:
rms(total) = 0.22192E-01 rms(broyden)= 0.22192E-01
rms(prec ) = 0.23214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
7.2722 4.5916 3.4276 2.3496 2.3496 2.1592 1.5515 0.8574 0.8574 1.3001
0.9231 0.9231 1.0062 0.9876 0.9876 0.7574 0.7574 0.7161 0.5474 0.5474
0.6771 0.6771 0.6141 0.6141 0.5072 0.5072 0.5058 0.5058 0.3733 0.3733
0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22682.01561840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54942501
PAW double counting = 18928.78840469 -18784.34235450
entropy T*S EENTRO = 0.03946298
eigenvalues EBANDS = -2149.10378334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37888137 eV
energy without entropy = -383.41834434 energy(sigma->0) = -383.39203569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2009901E-04 (-0.1651458E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1638308 magnetization
Broyden mixing:
rms(total) = 0.22178E-01 rms(broyden)= 0.22178E-01
rms(prec ) = 0.23204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
7.2763 4.5702 3.4232 2.3380 2.3380 2.1554 1.5934 0.8577 0.8577 1.2821
0.9237 0.9237 0.3727 0.9884 0.9884 0.9979 0.7619 0.7619 0.5474 0.5474
0.6875 0.6875 0.7173 0.6123 0.6123 0.5071 0.5071 0.5074 0.5074 0.3745
0.3745 0.3684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22682.00236410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54940407
PAW double counting = 18928.74015454 -18784.29408287
entropy T*S EENTRO = 0.03944126
eigenvalues EBANDS = -2149.11703656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37890147 eV
energy without entropy = -383.41834273 energy(sigma->0) = -383.39204855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) : 0.2975803E-04 (-0.5353433E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1638392 magnetization
Broyden mixing:
rms(total) = 0.22136E-01 rms(broyden)= 0.22136E-01
rms(prec ) = 0.23158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
7.2761 4.5932 3.4246 2.3344 2.3344 2.1515 1.5959 0.8601 0.8601 1.2816
0.9236 0.9236 0.9884 0.9884 0.9987 0.4732 0.4732 0.7624 0.7624 0.7169
0.6878 0.6878 0.5474 0.5474 0.6114 0.6114 0.5067 0.5067 0.5109 0.5109
0.3335 0.3335 0.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22682.01551393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54942505
PAW double counting = 18928.77525557 -18784.32920725
entropy T*S EENTRO = 0.03946657
eigenvalues EBANDS = -2149.10387993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37887171 eV
energy without entropy = -383.41833828 energy(sigma->0) = -383.39202723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.1534200E-03 (-0.1365383E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1638254 magnetization
Broyden mixing:
rms(total) = 0.21610E-01 rms(broyden)= 0.21610E-01
rms(prec ) = 0.22604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2994
7.2528 3.8079 3.5667 2.5000 2.1801 2.1472 2.1472 1.7944 0.8372 0.8372
0.9279 0.9279 1.2315 0.6326 0.6326 0.9807 0.9807 0.9894 0.8286 0.8286
0.5707 0.5707 0.5474 0.5474 0.6966 0.6966 0.7185 0.6037 0.6037 0.5066
0.5066 0.5723 0.5723 0.4370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22682.09560534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54970278
PAW double counting = 18929.09155315 -18784.64570995
entropy T*S EENTRO = 0.03962674
eigenvalues EBANDS = -2149.02386788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37871829 eV
energy without entropy = -383.41834503 energy(sigma->0) = -383.39192720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) : 0.7731851E-03 (-0.5184674E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1636672 magnetization
Broyden mixing:
rms(total) = 0.18492E-01 rms(broyden)= 0.18492E-01
rms(prec ) = 0.19344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
7.3258 3.6133 3.6133 3.6265 2.2691 2.2691 1.8974 1.8974 0.8351 0.8351
0.9354 0.9354 0.7390 0.7390 1.0948 1.0948 0.8564 0.8564 0.9296 0.9296
0.5939 0.5939 0.7311 0.7311 0.5474 0.5474 0.7198 0.6215 0.6215 0.5060
0.5060 0.5300 0.5300 0.4504 0.4504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22682.58356789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55173600
PAW double counting = 18931.28846280 -18786.84399603
entropy T*S EENTRO = 0.04085520
eigenvalues EBANDS = -2148.53701739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37794510 eV
energy without entropy = -383.41880030 energy(sigma->0) = -383.39156350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.5374795E-03 (-0.1069506E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1636396 magnetization
Broyden mixing:
rms(total) = 0.15080E-01 rms(broyden)= 0.15079E-01
rms(prec ) = 0.15763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
7.4005 3.9568 3.9568 3.6502 2.3309 2.3309 1.8664 1.8664 0.8346 0.8346
0.8526 0.8526 0.9463 0.9463 1.0987 1.0987 0.9717 0.8955 0.8955 0.5802
0.5802 0.7441 0.7441 0.5474 0.5474 0.7328 0.7328 0.6187 0.6187 0.5068
0.5068 0.5575 0.5575 0.4836 0.4836 0.4246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22683.03681603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55401334
PAW double counting = 18933.06855251 -18788.62506952
entropy T*S EENTRO = 0.04244707
eigenvalues EBANDS = -2148.08611719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37740762 eV
energy without entropy = -383.41985469 energy(sigma->0) = -383.39155665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.3770189E-03 (-0.7542285E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1635015 magnetization
Broyden mixing:
rms(total) = 0.12989E-01 rms(broyden)= 0.12986E-01
rms(prec ) = 0.13650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
7.4633 4.2729 4.2729 3.7302 2.3807 2.3807 1.7398 1.7398 0.8345 0.8345
0.9808 0.9808 1.1906 0.9518 0.9518 1.0420 1.0420 0.9392 0.9392 0.5848
0.5848 0.6646 0.6646 0.5474 0.5474 0.6044 0.6044 0.6965 0.6965 0.6172
0.6172 0.5063 0.5063 0.5505 0.5505 0.4474 0.4474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22683.52990882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55654317
PAW double counting = 18935.11699751 -18790.67461890
entropy T*S EENTRO = 0.04473859
eigenvalues EBANDS = -2147.59636436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37703061 eV
energy without entropy = -383.42176920 energy(sigma->0) = -383.39194347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.4585261E-03 (-0.8709486E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1635448 magnetization
Broyden mixing:
rms(total) = 0.12332E-01 rms(broyden)= 0.12326E-01
rms(prec ) = 0.13133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
7.5936 4.5577 4.5577 3.9022 2.4284 2.4284 1.5997 1.5997 0.8345 0.8345
1.1081 1.1081 1.2354 0.9509 0.9509 1.0442 1.0442 0.9574 0.9574 0.6042
0.6042 0.6145 0.6145 0.6847 0.6847 0.5474 0.5474 0.6935 0.6935 0.6174
0.6174 0.5071 0.5071 0.5210 0.5210 0.4672 0.4672 0.4217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.10957125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55885074
PAW double counting = 18936.75455158 -18792.31323988
entropy T*S EENTRO = 0.04799022
eigenvalues EBANDS = -2147.02073569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37657208 eV
energy without entropy = -383.42456230 energy(sigma->0) = -383.39256882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.5819210E-03 (-0.9626577E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1634886 magnetization
Broyden mixing:
rms(total) = 0.13347E-01 rms(broyden)= 0.13338E-01
rms(prec ) = 0.14418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
7.5849 4.5223 4.5223 3.8995 2.4199 2.4199 1.6130 1.6130 0.8345 0.8345
1.1122 1.1122 1.2327 0.9508 0.9508 1.0431 1.0431 0.9604 0.9604 0.6043
0.6043 0.0912 0.6227 0.6227 0.6823 0.6823 0.5474 0.5474 0.6915 0.6915
0.6178 0.6178 0.5072 0.5072 0.5222 0.5222 0.4735 0.4735 0.4244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.71790856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56125541
PAW double counting = 18938.29511650 -18793.85468928
entropy T*S EENTRO = 0.05131204
eigenvalues EBANDS = -2146.41665848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37599016 eV
energy without entropy = -383.42730220 energy(sigma->0) = -383.39309417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1649089E-03 (-0.4809558E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1631467 magnetization
Broyden mixing:
rms(total) = 0.11823E-01 rms(broyden)= 0.11823E-01
rms(prec ) = 0.12858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
7.5985 4.5399 4.5399 3.8896 2.4377 2.4377 1.5890 1.5890 1.1237 1.1237
0.8346 0.8346 1.2704 0.9515 0.9515 1.0353 1.0353 0.9619 0.9619 0.2042
0.6039 0.6039 0.6214 0.6214 0.6815 0.6815 0.5474 0.5474 0.6876 0.6876
0.6131 0.6131 0.5070 0.5070 0.5161 0.5161 0.4591 0.4591 0.4231 0.2189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.62002479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56094752
PAW double counting = 18938.05102307 -18793.61043769
entropy T*S EENTRO = 0.05072782
eigenvalues EBANDS = -2146.51397320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37615507 eV
energy without entropy = -383.42688289 energy(sigma->0) = -383.39306434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1568161E-04 (-0.1082686E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1631839 magnetization
Broyden mixing:
rms(total) = 0.12110E-01 rms(broyden)= 0.12110E-01
rms(prec ) = 0.13166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
7.6102 4.5658 4.5658 3.8878 2.4405 2.4405 1.6010 1.6010 1.1099 1.1099
0.8346 0.8346 1.2533 0.9543 0.9543 0.3594 1.0321 1.0321 0.9568 0.9568
0.5984 0.5984 0.6230 0.6230 0.6777 0.6777 0.5474 0.5474 0.6936 0.6936
0.6103 0.6103 0.3991 0.3991 0.5076 0.5076 0.5132 0.5132 0.4817 0.4817
0.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.64714391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56103903
PAW double counting = 18938.00194571 -18793.56131425
entropy T*S EENTRO = 0.05086696
eigenvalues EBANDS = -2146.48711514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37613939 eV
energy without entropy = -383.42700635 energy(sigma->0) = -383.39309504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1266080E-03 (-0.1457162E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1632025 magnetization
Broyden mixing:
rms(total) = 0.12481E-01 rms(broyden)= 0.12481E-01
rms(prec ) = 0.13597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
7.6131 4.5906 4.5906 3.8817 2.4369 2.4369 1.5985 1.5985 0.8347 0.8347
0.5868 1.3019 0.9193 0.9193 0.8526 0.8526 0.9582 0.9582 1.0261 1.0261
0.9455 0.9455 0.6306 0.6306 0.6442 0.6442 0.5474 0.5474 0.6706 0.6706
0.6872 0.6872 0.6349 0.6349 0.5783 0.5070 0.5070 0.4906 0.4906 0.4666
0.4666 0.4293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.72749136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56138360
PAW double counting = 18938.24674886 -18793.80621694
entropy T*S EENTRO = 0.05139844
eigenvalues EBANDS = -2146.40741759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37601278 eV
energy without entropy = -383.42741122 energy(sigma->0) = -383.39314559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1146544E-03 (-0.5477254E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1632332 magnetization
Broyden mixing:
rms(total) = 0.12198E-01 rms(broyden)= 0.12198E-01
rms(prec ) = 0.13344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
7.6329 4.5944 4.5944 3.8821 2.4315 2.4315 1.5520 1.5520 1.1007 1.1007
0.8349 0.8349 0.7264 1.3805 1.0555 1.0555 0.9453 0.9453 1.0079 1.0079
0.9672 0.9672 0.6199 0.6199 0.6325 0.6325 0.6885 0.6885 0.5474 0.5474
0.6978 0.6978 0.6051 0.6051 0.5301 0.5301 0.5632 0.5632 0.5063 0.5063
0.4730 0.4730 0.4254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.78492161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56138552
PAW double counting = 18938.39944514 -18793.95879978
entropy T*S EENTRO = 0.05182858
eigenvalues EBANDS = -2146.35041818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37589812 eV
energy without entropy = -383.42772670 energy(sigma->0) = -383.39317431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) : 0.7597484E-04 (-0.1678837E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1632856 magnetization
Broyden mixing:
rms(total) = 0.12367E-01 rms(broyden)= 0.12367E-01
rms(prec ) = 0.13536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
7.6343 4.6033 4.6033 3.8706 2.4275 2.4275 1.2297 1.2297 1.5316 1.5316
0.7879 0.8349 0.8349 1.1029 1.1029 1.4161 0.9459 0.9459 0.9718 0.9718
1.0073 1.0073 0.6184 0.6184 0.6252 0.6252 0.6853 0.6853 0.6989 0.6989
0.5474 0.5474 0.5718 0.5718 0.6082 0.6082 0.5077 0.5077 0.4974 0.4974
0.5143 0.4804 0.4804 0.4285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.83309779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56107819
PAW double counting = 18937.87701235 -18793.43591555
entropy T*S EENTRO = 0.05212903
eigenvalues EBANDS = -2146.30261059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37582215 eV
energy without entropy = -383.42795118 energy(sigma->0) = -383.39319849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.1451799E-03 (-0.3130024E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1633701 magnetization
Broyden mixing:
rms(total) = 0.12906E-01 rms(broyden)= 0.12906E-01
rms(prec ) = 0.14115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
7.6493 4.5355 4.5355 4.0226 1.9112 1.9112 2.1091 2.1091 1.0509 1.0509
1.2919 1.2919 0.5861 1.3045 1.1417 1.1417 0.9385 0.9385 0.5924 0.5924
0.6789 0.6789 0.7424 0.7424 0.7612 0.7612 0.7097 0.7097 0.7272 0.7272
0.3588 0.3588 0.6656 0.6656 0.5187 0.5187 0.5759 0.5759 0.4451 0.4451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.91880075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56072801
PAW double counting = 18937.19733219 -18792.75556242
entropy T*S EENTRO = 0.05269332
eigenvalues EBANDS = -2146.21764952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37567697 eV
energy without entropy = -383.42837028 energy(sigma->0) = -383.39324141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5010821E-03 (-0.3380297E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1638773 magnetization
Broyden mixing:
rms(total) = 0.15875E-01 rms(broyden)= 0.15874E-01
rms(prec ) = 0.16913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
7.7831 4.2921 4.2921 4.0879 2.0604 2.0604 2.3183 1.7955 1.7955 1.2999
1.2999 0.7723 0.9303 0.9303 1.1025 1.1025 0.9410 0.9410 0.5888 0.5888
0.6806 0.6806 0.8019 0.8019 0.7230 0.7230 0.7144 0.7144 0.7507 0.7507
0.5032 0.5032 0.3372 0.3372 0.6196 0.6196 0.5817 0.5817 0.4583 0.4595
0.4595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.83978106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55642996
PAW double counting = 18932.17922688 -18787.73258203
entropy T*S EENTRO = 0.05251242
eigenvalues EBANDS = -2146.29756643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37617805 eV
energy without entropy = -383.42869047 energy(sigma->0) = -383.39368219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3951246E-03 (-0.9086215E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1639726 magnetization
Broyden mixing:
rms(total) = 0.15763E-01 rms(broyden)= 0.15763E-01
rms(prec ) = 0.16708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
7.8098 4.1257 4.1257 4.2076 2.1673 2.1673 2.5456 1.3450 1.3450 0.9502
0.9502 0.6975 1.5405 1.5405 1.3652 1.3652 0.9406 0.9406 0.5906 0.5906
0.6777 0.6777 0.7467 0.7467 0.5996 0.5996 0.7264 0.7264 0.7128 0.7128
0.7545 0.7545 0.3542 0.3542 0.6299 0.6299 0.5132 0.5132 0.5825 0.5825
0.4444 0.4444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.70525053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55566383
PAW double counting = 18930.90173483 -18786.45434709
entropy T*S EENTRO = 0.05175121
eigenvalues EBANDS = -2146.43170762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37657318 eV
energy without entropy = -383.42832438 energy(sigma->0) = -383.39382358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.6953291E-03 (-0.3561768E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1639319 magnetization
Broyden mixing:
rms(total) = 0.14806E-01 rms(broyden)= 0.14802E-01
rms(prec ) = 0.15505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
7.7785 4.4682 4.4682 4.1310 2.2280 2.2280 2.5073 1.0953 1.0953 1.3362
1.3362 1.6733 1.6733 0.4515 1.2719 1.2719 0.9435 0.9435 0.8807 0.8807
0.5986 0.5986 0.6677 0.6677 0.6821 0.6821 0.7432 0.7432 0.7037 0.7037
0.3499 0.3499 0.7185 0.7185 0.5208 0.5208 0.6344 0.6344 0.6227 0.6227
0.4477 0.4477 0.4474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.33765323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55526715
PAW double counting = 18929.83603361 -18785.38825547
entropy T*S EENTRO = 0.04936756
eigenvalues EBANDS = -2146.79761033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37726850 eV
energy without entropy = -383.42663606 energy(sigma->0) = -383.39372436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.4824639E-03 (-0.4706972E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1636866 magnetization
Broyden mixing:
rms(total) = 0.14098E-01 rms(broyden)= 0.14094E-01
rms(prec ) = 0.14667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
7.7496 4.5068 4.5068 4.0993 2.2410 2.2410 2.5170 1.2489 1.2489 0.9336
0.9336 1.5358 1.5358 0.5398 1.3012 1.3012 0.9896 0.9896 0.9672 0.9672
0.6007 0.6007 0.6898 0.6898 0.7008 0.7008 0.7347 0.7347 0.7079 0.7079
0.5454 0.5454 0.7262 0.7262 0.3622 0.3622 0.4246 0.4246 0.6249 0.6249
0.6237 0.5739 0.4665 0.4665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22683.96240808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55497097
PAW double counting = 18928.99757510 -18784.54978726
entropy T*S EENTRO = 0.04707310
eigenvalues EBANDS = -2147.17075700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37775097 eV
energy without entropy = -383.42482406 energy(sigma->0) = -383.39344200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1511346E-03 (-0.2334394E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1638672 magnetization
Broyden mixing:
rms(total) = 0.15144E-01 rms(broyden)= 0.15144E-01
rms(prec ) = 0.15695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
5.7239 3.5926 3.5926 3.3701 2.1137 1.6124 1.6124 1.7423 1.7423 1.1647
1.1647 1.4587 1.4587 1.3240 1.3240 0.6027 0.6027 0.5745 0.5745 0.8413
0.8413 0.7025 0.7025 0.7267 0.7267 0.5746 0.5746 0.7028 0.7028 0.6233
0.6233 0.6315 0.6315 0.2637 0.2968 0.2968 0.5012 0.5012 0.4096 0.4096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22683.86610873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55468797
PAW double counting = 18928.63164357 -18784.18369585
entropy T*S EENTRO = 0.04661005
eigenvalues EBANDS = -2147.26662131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37790210 eV
energy without entropy = -383.42451215 energy(sigma->0) = -383.39343878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8246096E-04 (-0.1072135E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1638315 magnetization
Broyden mixing:
rms(total) = 0.15159E-01 rms(broyden)= 0.15158E-01
rms(prec ) = 0.15665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
7.1045 5.8486 2.9001 2.9001 3.2177 1.7419 1.7419 2.1249 2.1249 1.2801
1.2801 1.5204 1.5204 1.3729 1.3729 0.8640 0.8640 0.3938 0.3938 0.6666
0.6666 0.6722 0.6722 0.6494 0.6494 0.7538 0.7538 0.6094 0.6094 0.6471
0.6471 0.6588 0.6588 0.6471 0.5434 0.5434 0.2735 0.2991 0.4090 0.4090
0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22683.74065822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55457719
PAW double counting = 18927.96537759 -18783.51733432
entropy T*S EENTRO = 0.04624058
eigenvalues EBANDS = -2147.39176959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37798456 eV
energy without entropy = -383.42422514 energy(sigma->0) = -383.39339809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.3370478E-03 (-0.1278277E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1638195 magnetization
Broyden mixing:
rms(total) = 0.14765E-01 rms(broyden)= 0.14764E-01
rms(prec ) = 0.15193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
7.1819 5.8813 2.8844 2.8844 3.2086 1.9229 1.9229 2.1441 2.1441 1.6442
1.6442 1.2234 1.2234 0.9454 0.9454 1.2234 1.2234 0.8314 0.8314 0.4847
0.4847 0.0043 0.7052 0.7052 0.6281 0.6281 0.7514 0.7514 0.7264 0.7264
0.6035 0.6035 0.2630 0.3377 0.3377 0.6042 0.6042 0.5581 0.5581 0.5484
0.4500 0.4500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22683.41749633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55349936
PAW double counting = 18927.12766634 -18782.67963650
entropy T*S EENTRO = 0.04453690
eigenvalues EBANDS = -2147.71247359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37832161 eV
energy without entropy = -383.42285852 energy(sigma->0) = -383.39316725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2489250E-04 (-0.9298603E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1638719 magnetization
Broyden mixing:
rms(total) = 0.15012E-01 rms(broyden)= 0.15012E-01
rms(prec ) = 0.15475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
7.5091 5.8816 2.9205 2.9205 3.2430 1.7827 1.7827 1.9857 1.9857 1.8116
1.8116 1.2481 1.2481 0.9459 0.9459 1.1841 1.1841 0.8306 0.8306 0.4907
0.4907 0.0821 0.0821 0.7078 0.7078 0.6219 0.6219 0.7400 0.7400 0.7529
0.7529 0.6092 0.6092 0.6147 0.6147 0.2624 0.3543 0.3543 0.5634 0.5634
0.5398 0.4214 0.4214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22683.40238196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55357964
PAW double counting = 18927.29975800 -18782.85200339
entropy T*S EENTRO = 0.04448649
eigenvalues EBANDS = -2147.72736749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37834650 eV
energy without entropy = -383.42283299 energy(sigma->0) = -383.39317533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4666882E-04 (-0.5428225E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1638405 magnetization
Broyden mixing:
rms(total) = 0.14702E-01 rms(broyden)= 0.14701E-01
rms(prec ) = 0.15154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
7.3952 5.8805 2.8807 2.8807 3.2564 1.8997 1.8997 1.9712 1.9712 1.8470
1.8470 1.2693 1.2693 0.8846 0.8846 1.1882 1.1882 0.1317 0.4706 0.4706
0.8485 0.8485 0.3255 0.3255 0.6902 0.6902 0.6249 0.6249 0.7401 0.7401
0.7505 0.7505 0.6057 0.6057 0.2602 0.6164 0.6164 0.3591 0.3591 0.5661
0.5661 0.5404 0.4276 0.4276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22683.34362123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55364172
PAW double counting = 18927.49331794 -18783.04581290
entropy T*S EENTRO = 0.04416650
eigenvalues EBANDS = -2147.78566741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37839317 eV
energy without entropy = -383.42255967 energy(sigma->0) = -383.39311534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.6419711E-04 (-0.1862454E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1638013 magnetization
Broyden mixing:
rms(total) = 0.14701E-01 rms(broyden)= 0.14701E-01
rms(prec ) = 0.15156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
4.8605 4.8605 1.9894 2.9272 1.9793 1.9793 2.2467 1.7997 1.7997 1.3026
1.3026 1.2997 1.2997 1.3020 0.6067 0.6067 0.3653 0.3653 0.9926 0.9926
0.6640 0.6640 0.7093 0.7093 0.3102 0.3102 0.7823 0.7823 0.6418 0.6418
0.2551 0.5924 0.5924 0.5336 0.5336 0.5896 0.5896 0.3509 0.4424 0.4755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22683.28783200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55377864
PAW double counting = 18927.39346201 -18782.94606370
entropy T*S EENTRO = 0.04388449
eigenvalues EBANDS = -2147.84126901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37845737 eV
energy without entropy = -383.42234186 energy(sigma->0) = -383.39308553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 323
total energy-change (2. order) :-0.3095739E-03 (-0.1022061E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1637542 magnetization
Broyden mixing:
rms(total) = 0.14491E-01 rms(broyden)= 0.14491E-01
rms(prec ) = 0.14914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
5.5927 5.5927 2.1576 2.1576 2.8157 2.0518 2.0518 2.2272 1.3426 1.3426
0.7222 1.0347 1.0347 1.3859 1.2554 1.2554 0.7044 0.7044 0.3598 0.3598
0.9755 0.9755 0.6829 0.6829 0.3312 0.3312 0.7160 0.7160 0.2624 0.2624
0.4183 0.4183 0.7470 0.7470 0.6116 0.6116 0.4446 0.5167 0.5723 0.5723
0.6229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22683.00241914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55372377
PAW double counting = 18926.61412601 -18782.16702587
entropy T*S EENTRO = 0.04256413
eigenvalues EBANDS = -2148.12531803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37876694 eV
energy without entropy = -383.42133107 energy(sigma->0) = -383.39295499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.5894469E-03 (-0.5218412E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1636626 magnetization
Broyden mixing:
rms(total) = 0.15037E-01 rms(broyden)= 0.15036E-01
rms(prec ) = 0.15540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
5.9844 5.9844 2.8958 2.1084 2.1084 2.2180 2.0081 2.0081 1.3215 1.3215
0.7662 1.4682 1.0849 1.0849 1.2360 1.2360 0.6908 0.6908 0.3252 0.3252
0.9665 0.9665 0.6744 0.6744 0.3603 0.3603 0.7186 0.7186 0.7812 0.7812
0.3760 0.3760 0.2797 0.2797 0.6130 0.6130 0.5788 0.5788 0.6316 0.3954
0.4710 0.4950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22682.41841209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55298832
PAW double counting = 18925.72931181 -18781.28231607
entropy T*S EENTRO = 0.04071930
eigenvalues EBANDS = -2148.70722987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37935639 eV
energy without entropy = -383.42007569 energy(sigma->0) = -383.39292949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.3556003E-03 (-0.6306226E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1637198 magnetization
Broyden mixing:
rms(total) = 0.17005E-01 rms(broyden)= 0.17005E-01
rms(prec ) = 0.17650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
5.8183 5.8183 2.8976 1.6087 2.0719 2.0719 2.2577 1.8675 1.8675 1.3292
1.3292 1.4682 1.0860 1.0860 1.2247 1.2247 0.6498 0.6498 0.3526 0.3526
1.0058 1.0058 0.0540 0.4295 0.4295 0.6738 0.6738 0.7278 0.7278 0.3542
0.3542 0.2762 0.2762 0.7753 0.7753 0.5992 0.5992 0.6159 0.6159 0.6605
0.4850 0.4268 0.4143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22682.16471192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55219499
PAW double counting = 18925.34846084 -18780.90119537
entropy T*S EENTRO = 0.04012816
eigenvalues EBANDS = -2148.96017090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37971199 eV
energy without entropy = -383.41984015 energy(sigma->0) = -383.39308805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6029777E-04 (-0.9883605E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1638639 magnetization
Broyden mixing:
rms(total) = 0.18072E-01 rms(broyden)= 0.18072E-01
rms(prec ) = 0.18716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
5.8195 5.8195 1.8940 2.9129 2.0669 2.0669 2.2575 1.8756 1.8756 1.3506
1.3506 1.4092 1.0494 1.0494 1.2261 1.2261 1.0120 1.0120 0.6476 0.6476
0.4104 0.4104 0.3998 0.3998 0.6885 0.6885 0.1062 0.1062 0.7350 0.7350
0.7676 0.7676 0.5946 0.5946 0.6837 0.6178 0.6178 0.3882 0.3882 0.2753
0.2753 0.4841 0.4147 0.4147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22682.11870526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55206948
PAW double counting = 18925.37028619 -18780.92300995
entropy T*S EENTRO = 0.04004224
eigenvalues EBANDS = -2149.00603719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37977229 eV
energy without entropy = -383.41981453 energy(sigma->0) = -383.39311970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5164871E-04 (-0.3899421E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1638530 magnetization
Broyden mixing:
rms(total) = 0.18096E-01 rms(broyden)= 0.18096E-01
rms(prec ) = 0.18754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0386
3.3773 3.3773 2.4864 2.4864 2.5911 2.3388 1.2583 1.6490 1.6490 1.6054
1.3216 1.3216 0.9147 0.9147 0.7908 0.7908 1.0116 0.6007 0.6007 0.0648
0.6058 0.6058 0.7976 0.7976 0.6980 0.6980 0.3146 0.3146 0.6882 0.6882
0.2052 0.2052 0.6364 0.6364 0.5150 0.5150 0.2850 0.3923 0.3923 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22682.07314333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55202660
PAW double counting = 18925.33286473 -18780.88558901
entropy T*S EENTRO = 0.03995637
eigenvalues EBANDS = -2149.05152150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37982394 eV
energy without entropy = -383.41978031 energy(sigma->0) = -383.39314273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.3949453E-03 (-0.1349815E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1638241 magnetization
Broyden mixing:
rms(total) = 0.18031E-01 rms(broyden)= 0.18031E-01
rms(prec ) = 0.18820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0439
3.4190 3.4190 2.3953 2.8211 2.1665 2.1665 2.2279 1.6086 1.6086 1.5405
1.3528 1.3528 1.0338 1.0338 0.8219 0.8219 1.0319 0.1119 0.8105 0.8105
0.5652 0.5652 0.7426 0.7426 0.5634 0.5634 0.6784 0.6784 0.3897 0.3897
0.6323 0.6323 0.5130 0.5130 0.1982 0.1982 0.2027 0.3892 0.3892 0.3092
0.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22681.74211316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55194346
PAW double counting = 18925.83785477 -18781.39162139
entropy T*S EENTRO = 0.03932298
eigenvalues EBANDS = -2149.38118775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38021888 eV
energy without entropy = -383.41954186 energy(sigma->0) = -383.39332654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.5024606E-04 (-0.8592297E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1638496 magnetization
Broyden mixing:
rms(total) = 0.18785E-01 rms(broyden)= 0.18785E-01
rms(prec ) = 0.19587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0543
3.3735 3.4078 3.4078 2.7768 2.1881 2.1881 2.1653 1.4289 1.4289 1.5849
1.4807 1.4807 1.0875 1.0875 0.6876 0.6876 0.2067 1.0298 0.8396 0.8396
0.5782 0.5782 0.7509 0.7509 0.5656 0.5656 0.7770 0.2773 0.2773 0.6399
0.6399 0.5521 0.5521 0.1992 0.1992 0.5392 0.4934 0.4934 0.3090 0.3838
0.3838 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22681.78814596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55190365
PAW double counting = 18925.86341248 -18781.41715870
entropy T*S EENTRO = 0.03939539
eigenvalues EBANDS = -2149.33515771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38016864 eV
energy without entropy = -383.41956402 energy(sigma->0) = -383.39330043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1145663E-03 (-0.7688617E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1638645 magnetization
Broyden mixing:
rms(total) = 0.18819E-01 rms(broyden)= 0.18819E-01
rms(prec ) = 0.19595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0591
4.4805 3.3227 3.3227 2.7488 2.0407 2.0407 2.1854 1.0041 1.5983 1.5983
1.2676 1.2676 1.5586 0.7748 0.7748 1.0356 1.0356 0.8721 0.8721 0.6861
0.6861 0.6438 0.6438 0.7468 0.7468 0.8231 0.7771 0.2898 0.2898 0.6374
0.6374 0.5284 0.5284 0.0940 0.1787 0.1787 0.1520 0.5115 0.4520 0.4520
0.3390 0.3390 0.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22681.88157211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55167756
PAW double counting = 18925.61154446 -18781.16511542
entropy T*S EENTRO = 0.03955140
eigenvalues EBANDS = -2149.24172216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38005407 eV
energy without entropy = -383.41960547 energy(sigma->0) = -383.39323787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 267
total energy-change (2. order) : 0.1922785E-03 (-0.3555991E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1638569 magnetization
Broyden mixing:
rms(total) = 0.18517E-01 rms(broyden)= 0.18516E-01
rms(prec ) = 0.19244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1152
6.0067 3.1549 3.1549 3.2021 2.0640 2.0640 2.2551 0.8816 1.8870 1.5459
1.5459 1.5654 1.1713 1.1713 0.9829 0.9829 0.5204 0.5204 1.0554 0.8398
0.8398 0.6002 0.6002 0.5825 0.5825 0.7503 0.7503 0.6309 0.6309 0.7082
0.6807 0.6807 0.2526 0.2526 0.1983 0.1983 0.5131 0.5131 0.2837 0.5361
0.4929 0.4312 0.4312 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22682.04528411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55187420
PAW double counting = 18925.57617895 -18781.12989243
entropy T*S EENTRO = 0.03981920
eigenvalues EBANDS = -2149.07813980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37986179 eV
energy without entropy = -383.41968099 energy(sigma->0) = -383.39313486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.9241857E-03 (-0.7771543E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1637525 magnetization
Broyden mixing:
rms(total) = 0.16798E-01 rms(broyden)= 0.16797E-01
rms(prec ) = 0.17386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0414
4.8305 2.0129 2.0129 2.8360 2.2477 2.2477 1.9539 1.9539 1.9431 1.4525
1.2068 1.2068 0.7576 0.7576 0.5051 0.5051 0.6389 0.6389 0.9536 0.9536
0.8698 0.8698 0.6730 0.6730 0.6871 0.6871 0.2696 0.2696 0.1927 0.1927
0.6186 0.6186 0.2813 0.2813 0.4353 0.4353 0.4759 0.4759 0.5167 0.5167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22682.97236387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55462582
PAW double counting = 18926.64660092 -18782.20152346
entropy T*S EENTRO = 0.04218180
eigenvalues EBANDS = -2148.15404102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37893761 eV
energy without entropy = -383.42111940 energy(sigma->0) = -383.39299820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 339
total energy-change (2. order) : 0.6424025E-03 (-0.1744186E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1633296 magnetization
Broyden mixing:
rms(total) = 0.13059E-01 rms(broyden)= 0.13057E-01
rms(prec ) = 0.13561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0287
4.8814 1.8409 1.8409 2.8308 2.2456 2.2456 1.9852 1.9852 1.9056 1.4363
1.4363 1.4417 0.7466 0.7466 0.5172 0.5172 0.6929 0.6929 1.0770 0.6338
0.6338 0.7928 0.7928 0.8262 0.6939 0.6939 0.6432 0.6432 0.1803 0.1803
0.2662 0.2662 0.5373 0.5373 0.5011 0.5011 0.4326 0.4326 0.2782 0.3230
0.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22683.55829605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55926610
PAW double counting = 18929.72199798 -18785.28023313
entropy T*S EENTRO = 0.04446342
eigenvalues EBANDS = -2147.57107573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37829520 eV
energy without entropy = -383.42275862 energy(sigma->0) = -383.39311634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.3638677E-03 (-0.7022296E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1634274 magnetization
Broyden mixing:
rms(total) = 0.12530E-01 rms(broyden)= 0.12525E-01
rms(prec ) = 0.13117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0094
4.9128 1.7342 1.7342 2.8497 1.9898 1.9898 2.1540 2.1540 1.9368 0.8881
0.8881 1.4296 1.4296 1.4745 0.7333 0.7333 0.4721 0.4721 1.0544 0.7530
0.7530 0.6029 0.6029 0.7990 0.7990 0.8265 0.1753 0.1753 0.2651 0.2651
0.2332 0.2332 0.6104 0.6104 0.4292 0.4292 0.3727 0.3727 0.5106 0.5106
0.5172 0.5172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.03804180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56018819
PAW double counting = 18930.37757164 -18785.93652380
entropy T*S EENTRO = 0.04691081
eigenvalues EBANDS = -2147.09361859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37793134 eV
energy without entropy = -383.42484215 energy(sigma->0) = -383.39356827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.8074311E-04 (-0.3378339E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1631276 magnetization
Broyden mixing:
rms(total) = 0.11219E-01 rms(broyden)= 0.11218E-01
rms(prec ) = 0.11895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0225
5.1347 2.8420 1.9943 1.9943 2.2126 2.2126 1.8745 1.8745 1.7799 1.7799
1.7320 1.4352 0.7441 0.7441 0.9191 0.9191 0.4298 0.4298 0.8143 0.8143
0.9405 0.9405 0.6056 0.6056 0.7694 0.7694 0.1935 0.1935 0.2608 0.2608
0.6073 0.6073 0.5586 0.5586 0.2354 0.2737 0.2737 0.4385 0.4385 0.5134
0.5134 0.3648 0.3648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.17495558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56065428
PAW double counting = 18930.60491054 -18786.16405010
entropy T*S EENTRO = 0.04762209
eigenvalues EBANDS = -2146.95761403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37785059 eV
energy without entropy = -383.42547269 energy(sigma->0) = -383.39372462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.4636014E-03 (-0.2073012E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1631493 magnetization
Broyden mixing:
rms(total) = 0.12990E-01 rms(broyden)= 0.12986E-01
rms(prec ) = 0.13897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0102
4.6056 2.0233 2.0233 2.8739 1.8396 1.8396 2.2204 2.2204 1.6901 1.6901
1.7531 1.7531 1.1160 1.1160 0.8158 0.8158 0.1634 0.7969 0.7969 0.9284
0.9284 0.5922 0.5922 0.7517 0.7517 0.4934 0.4934 0.6243 0.6243 0.1969
0.1969 0.2631 0.2631 0.2535 0.2809 0.2809 0.4385 0.4385 0.5416 0.5416
0.4902 0.4817 0.4817 0.3670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.60436905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56200708
PAW double counting = 18931.01467166 -18786.57432730
entropy T*S EENTRO = 0.04997763
eigenvalues EBANDS = -2146.53092921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37738699 eV
energy without entropy = -383.42736462 energy(sigma->0) = -383.39404620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9074126E-04 (-0.9714127E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1630534 magnetization
Broyden mixing:
rms(total) = 0.11601E-01 rms(broyden)= 0.11601E-01
rms(prec ) = 0.12433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9104
2.6845 2.6845 2.1727 2.1727 1.8116 1.8116 1.2332 1.2332 1.4689 1.4689
1.1094 1.1094 1.2911 1.2911 0.3348 0.3348 0.9727 0.9727 0.5720 0.5720
0.5053 0.5053 0.8658 0.7122 0.7122 0.2682 0.2682 0.1998 0.1998 0.4628
0.4628 0.5930 0.5930 0.4490 0.4490 0.4703 0.3608 0.3608 0.3056 0.3695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.50880535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56167738
PAW double counting = 18931.01030066 -18786.56983036
entropy T*S EENTRO = 0.04945799
eigenvalues EBANDS = -2146.62586026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37747773 eV
energy without entropy = -383.42693572 energy(sigma->0) = -383.39396373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.8931643E-03 (-0.4709978E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1632916 magnetization
Broyden mixing:
rms(total) = 0.14588E-01 rms(broyden)= 0.14581E-01
rms(prec ) = 0.15772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9167
2.6490 2.6490 2.0078 2.0078 2.2012 2.1333 1.1748 1.1748 1.1885 1.1885
1.5638 1.5638 1.5728 0.2639 0.9855 0.9855 1.0726 0.1621 0.5772 0.5772
0.7185 0.7185 0.7921 0.7921 0.5457 0.5457 0.2713 0.2713 0.1991 0.1991
0.5012 0.5012 0.5846 0.4215 0.4215 0.4920 0.4920 0.2698 0.4438 0.3524
0.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22685.06420993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56267654
PAW double counting = 18931.62665491 -18787.18572611
entropy T*S EENTRO = 0.05270571
eigenvalues EBANDS = -2146.07426790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37658457 eV
energy without entropy = -383.42929028 energy(sigma->0) = -383.39415314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3767966E-05 (-0.2386226E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1632411 magnetization
Broyden mixing:
rms(total) = 0.13228E-01 rms(broyden)= 0.13228E-01
rms(prec ) = 0.14366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8887
2.6625 2.6625 2.2691 1.8994 1.8994 2.1264 1.4878 1.4878 0.9914 0.9914
1.5233 1.3661 1.3661 1.1852 1.0036 1.0036 0.9227 0.9227 0.1447 0.1447
0.0516 0.4518 0.4518 0.6907 0.6907 0.5364 0.5364 0.3705 0.3705 0.6113
0.6113 0.1941 0.1941 0.4095 0.4095 0.4682 0.4682 0.2536 0.3455 0.3455
0.4019 0.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22685.04931984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56267523
PAW double counting = 18931.61346794 -18787.17252694
entropy T*S EENTRO = 0.05263036
eigenvalues EBANDS = -2146.08908975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37658080 eV
energy without entropy = -383.42921116 energy(sigma->0) = -383.39412425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.1924658E-03 (-0.2832538E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1632860 magnetization
Broyden mixing:
rms(total) = 0.13728E-01 rms(broyden)= 0.13728E-01
rms(prec ) = 0.14927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9003
2.6734 2.6734 2.3225 1.8353 1.8353 2.0918 1.7696 1.7696 1.7692 0.7854
0.7854 1.3644 1.3644 0.7003 0.7003 1.1404 0.9253 0.9253 1.0146 0.8043
0.8043 0.1502 0.1502 0.8168 0.5430 0.5430 0.4282 0.4282 0.5973 0.5973
0.4385 0.4385 0.2063 0.2063 0.1811 0.1811 0.2470 0.4692 0.4692 0.3843
0.3843 0.3993 0.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22685.17023468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56302486
PAW double counting = 18931.86782170 -18787.42707253
entropy T*S EENTRO = 0.05322472
eigenvalues EBANDS = -2145.96873461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37638833 eV
energy without entropy = -383.42961305 energy(sigma->0) = -383.39412991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1544356E-03 (-0.2268252E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1632183 magnetization
Broyden mixing:
rms(total) = 0.12877E-01 rms(broyden)= 0.12876E-01
rms(prec ) = 0.14019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9402
2.7057 2.7057 2.6496 2.1564 2.1564 2.2491 2.2491 1.9017 1.9017 0.5156
1.3023 1.3023 0.6519 0.6519 1.0536 1.0536 1.1114 1.1114 1.0089 1.0089
0.6132 0.6132 0.1163 0.1163 0.5199 0.5199 0.4328 0.4328 0.7036 0.2534
0.2534 0.1739 0.1739 0.5003 0.5003 0.5945 0.5945 0.2621 0.4961 0.4961
0.3887 0.3887 0.4328 0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22685.04037610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56279446
PAW double counting = 18931.73232998 -18787.29158693
entropy T*S EENTRO = 0.05264822
eigenvalues EBANDS = -2146.09793461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37654277 eV
energy without entropy = -383.42919099 energy(sigma->0) = -383.39409218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.1848014E-03 (-0.2065251E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1632885 magnetization
Broyden mixing:
rms(total) = 0.13797E-01 rms(broyden)= 0.13797E-01
rms(prec ) = 0.15003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0018
4.1710 4.1710 2.7593 2.2213 2.1146 2.1146 2.0779 1.8030 1.4818 1.4818
0.5315 0.7488 0.7488 1.1087 1.1087 0.0626 0.1934 0.1934 0.6862 0.6862
0.7888 0.7888 0.7238 0.7238 0.6037 0.6037 0.5078 0.5078 0.3765 0.3765
0.2591 0.2591 0.4991 0.4991 0.4859 0.4859 0.2444 0.2444 0.3007 0.3297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22685.19269780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56315466
PAW double counting = 18931.62023054 -18787.17940334
entropy T*S EENTRO = 0.05330438
eigenvalues EBANDS = -2145.94652861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37635797 eV
energy without entropy = -383.42966235 energy(sigma->0) = -383.39412609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 339
total energy-change (2. order) :-0.9178878E-03 (-0.6863379E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1630478 magnetization
Broyden mixing:
rms(total) = 0.95642E-02 rms(broyden)= 0.95496E-02
rms(prec ) = 0.10336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0018
4.2937 4.2937 2.7316 2.2348 2.0262 2.0262 2.0873 1.6746 1.4707 1.4707
0.5411 1.2781 1.2781 0.6952 0.6952 0.7641 0.7641 0.0610 0.3435 0.3435
0.6705 0.6705 0.7200 0.7200 0.7533 0.4663 0.4663 0.6873 0.3543 0.3543
0.5681 0.5681 0.2547 0.2547 0.5281 0.4473 0.4473 0.2242 0.2242 0.2976
0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.46206127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56169254
PAW double counting = 18931.68351946 -18787.24255020
entropy T*S EENTRO = 0.04942726
eigenvalues EBANDS = -2146.67288584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37727586 eV
energy without entropy = -383.42670311 energy(sigma->0) = -383.39375161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4555744E-03 (-0.5854587E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1628962 magnetization
Broyden mixing:
rms(total) = 0.88052E-02 rms(broyden)= 0.88005E-02
rms(prec ) = 0.95350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0049
4.2380 4.2380 2.7608 2.2422 2.0452 2.0452 2.0490 1.8666 1.4592 1.4592
0.5378 0.9010 0.9010 1.3071 1.3071 0.8159 0.8159 0.0610 0.6932 0.6932
0.3910 0.3910 0.7099 0.7099 0.2301 0.2301 0.7115 0.7115 0.4680 0.4680
0.3037 0.3037 0.5413 0.5413 0.2426 0.2426 0.2440 0.5135 0.5135 0.4706
0.4706 0.3594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.19525064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56096784
PAW double counting = 18931.79545900 -18787.35429908
entropy T*S EENTRO = 0.04776113
eigenvalues EBANDS = -2146.93795188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37773143 eV
energy without entropy = -383.42549256 energy(sigma->0) = -383.39365181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.3247123E-03 (-0.1416374E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1627440 magnetization
Broyden mixing:
rms(total) = 0.75860E-02 rms(broyden)= 0.75828E-02
rms(prec ) = 0.82740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0078
4.3307 4.3307 2.7549 2.2414 2.1107 2.1107 2.0604 1.9207 1.3984 1.3984
0.9796 0.9796 0.5886 1.2777 1.2777 0.8022 0.8022 0.7674 0.7674 0.0625
0.7347 0.7347 0.7354 0.7354 0.2150 0.2150 0.4988 0.4988 0.4090 0.4090
0.6108 0.6108 0.5802 0.4832 0.4832 0.2183 0.2183 0.3406 0.3406 0.2779
0.2779 0.3741 0.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.00160324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56137810
PAW double counting = 18932.31820289 -18787.87761238
entropy T*S EENTRO = 0.04649738
eigenvalues EBANDS = -2147.13050110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37805614 eV
energy without entropy = -383.42455352 energy(sigma->0) = -383.39355527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.2965382E-03 (-0.1287022E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1627661 magnetization
Broyden mixing:
rms(total) = 0.72461E-02 rms(broyden)= 0.72438E-02
rms(prec ) = 0.78614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9971
4.3135 4.3135 2.4969 2.1377 2.1377 2.1361 2.0458 1.5783 1.5783 0.9842
0.9842 0.5109 1.4087 1.2459 1.2459 0.9533 0.9533 0.7567 0.7567 0.0615
0.8275 0.8275 0.7119 0.7119 0.6790 0.6790 0.2514 0.2514 0.4092 0.4092
0.4457 0.4457 0.5394 0.5394 0.2844 0.2844 0.5624 0.4564 0.4564 0.2316
0.2316 0.2591 0.3471 0.4324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22683.77940343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56100675
PAW double counting = 18931.81740568 -18787.37650377
entropy T*S EENTRO = 0.04516080
eigenvalues EBANDS = -2147.35160091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37835268 eV
energy without entropy = -383.42351348 energy(sigma->0) = -383.39340628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1739138E-03 (-0.2052065E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1629284 magnetization
Broyden mixing:
rms(total) = 0.89052E-02 rms(broyden)= 0.89046E-02
rms(prec ) = 0.94740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9539
3.1735 2.8240 2.8240 2.2045 2.2045 1.8665 1.8319 1.6907 1.6907 1.1948
1.1948 1.2847 0.3637 0.7217 0.7217 1.0954 0.7705 0.7705 0.8703 0.8703
0.0660 0.6505 0.6505 0.3569 0.3569 0.4259 0.4259 0.1341 0.2644 0.2644
0.5461 0.5461 0.6029 0.6029 0.2090 0.2549 0.3106 0.4313 0.4313 0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22683.70784855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56031537
PAW double counting = 18930.46074996 -18786.01925266
entropy T*S EENTRO = 0.04458344
eigenvalues EBANDS = -2147.42265635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37852660 eV
energy without entropy = -383.42311003 energy(sigma->0) = -383.39338774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 379
total energy-change (2. order) : 0.5086238E-03 (-0.3558096E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1629841 magnetization
Broyden mixing:
rms(total) = 0.10560E-01 rms(broyden)= 0.10555E-01
rms(prec ) = 0.11361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9640
2.9948 2.9948 2.8372 2.3062 2.3062 2.1253 1.9788 1.6070 1.6070 1.5230
1.1909 1.1909 0.3667 0.6471 0.6471 0.9062 0.9062 0.9102 0.9102 0.9782
0.0595 0.4731 0.4731 0.6693 0.6693 0.6720 0.6720 0.3019 0.3019 0.5562
0.5562 0.1694 0.1694 0.3665 0.3665 0.2678 0.2678 0.2559 0.4313 0.4313
0.4599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.32358388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56240696
PAW double counting = 18931.22953794 -18786.78902782
entropy T*S EENTRO = 0.04763855
eigenvalues EBANDS = -2146.81057193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37801797 eV
energy without entropy = -383.42565652 energy(sigma->0) = -383.39389749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1246646E-03 (-0.1728307E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1627964 magnetization
Broyden mixing:
rms(total) = 0.86473E-02 rms(broyden)= 0.86471E-02
rms(prec ) = 0.93754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9719
3.2288 3.2288 2.4749 2.4749 2.6527 2.2246 1.9370 1.6542 1.6542 1.6536
1.1886 1.1886 0.7160 0.7160 0.2500 0.9400 0.9400 1.0171 0.0332 0.4905
0.4905 0.7533 0.7533 0.6878 0.6878 0.6689 0.6689 0.6000 0.6000 0.0555
0.1564 0.2375 0.2375 0.5537 0.3232 0.3232 0.4426 0.4426 0.4500 0.2976
0.3622 0.3622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.23338421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56250873
PAW double counting = 18931.14199696 -18786.70162115
entropy T*S EENTRO = 0.04698837
eigenvalues EBANDS = -2146.90021354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37814264 eV
energy without entropy = -383.42513101 energy(sigma->0) = -383.39380543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1906228E-06 (-0.1120052E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1627964 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.46387661
-Hartree energ DENC = -22684.23606159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56250319
PAW double counting = 18931.14752928 -18786.70714762
entropy T*S EENTRO = 0.04701673
eigenvalues EBANDS = -2146.89756502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37814283 eV
energy without entropy = -383.42515956 energy(sigma->0) = -383.39381507
--------------------------------------------------------------------------------------------------------
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 -57.1669 2 -57.2036 3 -57.0707 4 -58.0225 5 -57.9261
6 -58.3418 7 -92.8472 8 -92.8782 9 -93.1293 10 -92.9476
11 -92.9186 12 -93.6729 13 -93.9235 14 -93.4212 15 -93.0142
16 -93.1570 17 -79.1516 18 -79.6706 19 -79.8385 20 -79.4681
21 -80.2145 22 -80.1909 23 -80.8780 24 -80.6022 25 -72.1022
26 -72.3132 27 -72.4650 28 -72.1776 29 -72.6783 30 -72.3409
31 -41.2639 32 -41.1883 33 -43.2418 34 -41.0183 35 -40.9892
36 -41.0422 37 -41.0257 38 -40.9960 39 -41.0236 40 -44.2045
41 -43.8565 42 -39.8933 43 -39.8097 44 -39.9619 45 -39.9491
46 -39.8672 47 -39.9324 48 -43.0177 49 -43.0349 50 -43.1511
51 -43.1643 52 -42.1184 53 -42.0532 54 -44.3688 55 -41.7169
56 -41.6615 57 -41.7614 58 -42.1513 59 -42.1211 60 -42.1061
61 -45.1634 62 -45.0116 63 -40.1707 64 -40.1454 65 -40.0980
66 -40.0660 67 -40.1005 68 -40.0973 69 -43.4152 70 -43.3784
71 -43.0713 72 -43.0949
E-fermi : -5.3228 XC(G=0): -1.0388 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4057 2.00000
2 -24.9246 2.00000
3 -24.7558 2.00000
4 -24.3428 2.00000
5 -24.1461 2.00000
6 -23.9321 2.00000
7 -23.7536 2.00000
8 -23.3865 2.00000
9 -20.8378 2.00000
10 -20.6398 2.00000
11 -20.5108 2.00000
12 -20.4586 2.00000
13 -19.8129 2.00000
14 -19.6735 2.00000
15 -17.6391 2.00000
16 -17.1659 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.154 13.502 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.502 17.953 0.001 -0.004 -0.002 -0.003 0.012 0.006
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0.005 0.006 -0.002 0.003 8.393 0.004 -0.007 -18.558
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4666.24068 5723.89395 5950.31683 1643.21065 979.32919 -2196.51275
Hartree 6397.91091 7802.50150 8485.31099 1377.77222 808.09209 -2015.26325
E(xc) -723.23791 -724.06270 -725.31525 0.74748 0.39225 -0.19265
Local -12998.11312-15502.90081-16471.70147 -2994.25184 -1760.48012 4216.61750
n-local -65.75685 -63.23727 -66.80406 0.43855 0.56170 0.58732
augment 8.21336 9.74864 13.55013 -1.41154 -1.08600 -0.16997
Kinetic 2692.81576 2731.68975 2790.45065 -24.88594 -26.80988 -4.95302
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1644343 -9.6041922 -11.4294358 1.6195793 -0.0007793 0.1131923
in kB -1.6314499 -1.7097354 -2.0346648 0.2883170 -0.0001387 0.0201505
external PRESSURE = -1.7919500 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02656 11.41288 6.18089 0.027801 -0.033933 0.042672
10.89662 9.17474 8.36238 -0.041895 0.023418 -0.017616
13.81174 10.01462 5.89596 -0.363968 -0.153053 -0.009731
18.69778 12.44130 5.26325 0.084984 0.021816 0.005270
17.73608 10.55211 7.54769 0.018956 -0.001545 0.032761
19.07290 14.55217 7.56881 0.006626 0.003811 0.010076
10.32624 10.87840 7.84151 0.181352 0.036468 -0.000407
12.88064 11.62248 6.11527 0.048773 -0.017237 -0.046614
7.16458 10.93140 8.35652 0.142084 0.116025 -0.072007
5.90124 9.20704 10.47875 0.039916 -0.043900 0.074783
6.59177 8.01953 7.74233 0.026004 -0.067986 0.003979
17.41412 11.18999 5.82536 0.130390 0.051787 -0.016351
18.53019 14.21154 5.81104 -0.052441 -0.022897 0.001986
17.23480 8.69417 3.72326 0.014882 -0.061840 0.017439
16.30248 6.00643 4.72295 -0.044794 -0.058978 -0.107494
19.24815 6.62442 4.74871 -0.042540 0.015879 -0.005816
10.72274 12.01464 8.98204 -0.026086 -0.029662 -0.030414
8.68031 10.84208 7.73712 -0.221851 -0.001648 0.037183
13.26344 12.33059 7.59981 -0.098427 -0.012467 -0.026164
13.26465 12.66193 4.86646 -0.315069 0.039327 0.110937
15.91269 11.92293 5.74289 0.413809 -0.163425 0.051585
17.42839 9.90268 4.81841 -0.013151 0.036814 -0.006217
16.88186 14.50715 5.63776 0.022522 0.031714 0.009472
19.36378 15.19693 4.76388 0.017060 0.030102 -0.001381
6.57565 9.37236 8.86844 -0.015628 -0.038344 0.001578
6.41048 8.44525 6.08742 -0.025114 0.004490 -0.027453
4.38881 9.98708 10.78179 -0.013354 -0.002949 -0.006834
17.61117 7.13183 4.36906 0.032442 0.063123 -0.001865
20.48043 7.54792 3.98113 -0.004525 0.011182 0.003493
15.58297 5.14211 3.41761 0.016494 0.050475 0.083312
10.72642 10.69717 5.39686 0.011280 0.005430 0.000720
10.55757 12.37893 5.92630 0.006954 0.011042 -0.006795
11.61837 12.38239 8.83748 -0.002665 -0.009548 -0.010443
10.63456 8.40337 7.62196 0.010233 0.003016 0.012776
10.42469 8.89900 9.31775 0.000408 -0.008650 -0.000479
11.98626 9.15067 8.51149 0.000799 -0.003912 -0.002949
14.88045 10.21042 5.84834 -0.098758 -0.132561 0.010824
13.52371 9.53722 4.94997 -0.093220 -0.111443 -0.049560
13.62643 9.31110 6.71279 -0.136664 -0.173646 0.107445
14.18571 12.61816 7.69181 0.045904 -0.058398 0.024695
14.21925 12.70652 4.69583 0.014091 -0.174898 -0.137323
7.11436 11.81837 9.55975 -0.000539 -0.010071 -0.010936
6.30031 11.49706 7.28099 -0.001581 -0.007622 0.004262
5.70040 7.74445 10.69424 0.006739 0.020062 -0.007689
6.84793 9.79021 11.47069 -0.003027 -0.000714 -0.015730
7.89141 7.28782 7.82964 -0.019492 0.014418 0.002010
5.46489 7.12421 8.14124 0.002864 0.020024 -0.003964
7.22004 8.73520 5.54501 0.013263 0.004165 -0.007088
5.56941 8.90980 5.75292 0.007128 0.002987 -0.000645
4.36558 10.97870 11.00738 0.003047 0.031025 0.007096
3.54770 9.71230 10.27885 -0.010058 -0.004748 -0.003930
19.69993 12.07475 5.54530 0.010627 0.010868 -0.012980
18.67585 12.45735 4.15873 -0.003848 -0.003246 -0.008220
15.97277 12.88875 5.67126 0.351244 0.757742 0.013024
18.70022 10.02099 7.58806 -0.016006 0.007712 0.006890
16.95380 9.84132 7.85298 -0.017193 0.005690 -0.004990
17.76436 11.36244 8.29225 -0.006995 -0.001122 -0.006760
18.91533 15.60777 7.84179 -0.001297 -0.004841 -0.002071
20.14085 14.32433 7.70974 -0.005784 -0.001055 -0.001037
18.50385 13.94122 8.28565 0.000132 0.000184 -0.001967
16.56994 15.42532 5.59491 0.001154 -0.014482 -0.001241
19.89914 15.91263 5.14011 -0.013640 -0.013273 -0.014334
15.80716 8.65556 3.29353 -0.018445 0.005203 -0.008662
18.11272 9.01516 2.56201 0.002955 0.011538 0.001087
16.90153 4.99195 5.63950 0.006479 -0.004977 0.014153
15.20017 6.76576 5.37051 -0.027320 0.025731 0.020606
19.52636 6.74647 6.21049 0.007525 0.005503 0.016683
19.36127 5.19674 4.32683 0.012683 -0.007418 -0.002954
20.87635 8.36504 4.43584 0.009272 -0.000380 -0.000198
20.56911 7.60842 2.97076 -0.003927 0.000002 -0.006084
14.92012 5.61005 2.80357 -0.002107 -0.006889 -0.003793
16.10815 4.43491 2.90969 0.012533 -0.015017 -0.019612
-----------------------------------------------------------------------------------
total drift: -0.018298 0.000764 0.008398
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3781428269 eV
energy without entropy= -383.4251595587 energy(sigma->0) = -383.39381507
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.506 0.017 2.195
3 0.675 1.516 0.018 2.209
4 0.671 1.495 0.013 2.179
5 0.672 1.506 0.017 2.195
6 0.671 1.505 0.017 2.193
7 0.667 0.958 0.333 1.958
8 0.673 0.954 0.310 1.937
9 0.673 0.964 0.274 1.912
10 0.679 0.982 0.236 1.896
11 0.679 0.981 0.236 1.897
12 0.665 0.958 0.335 1.958
13 0.672 0.958 0.317 1.947
14 0.672 0.965 0.277 1.913
15 0.678 0.982 0.236 1.896
16 0.679 0.979 0.239 1.897
17 1.245 2.951 0.011 4.206
18 1.233 2.980 0.004 4.217
19 1.244 2.945 0.010 4.199
20 1.247 2.941 0.011 4.199
21 1.247 2.960 0.010 4.217
22 1.230 2.991 0.004 4.224
23 1.241 2.954 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.976 2.187 0.006 3.169
26 0.961 2.239 0.014 3.215
27 0.965 2.229 0.014 3.207
28 0.974 2.196 0.006 3.176
29 0.960 2.244 0.014 3.217
30 0.962 2.235 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.164 0.002 0.000 0.167
38 0.162 0.002 0.000 0.165
39 0.163 0.002 0.000 0.166
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.152 0.006 0.000 0.158
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.81 3.03 91.94
total amount of memory used by VASP MPI-rank0 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 477.592
User time (sec): 466.432
System time (sec): 11.160
Elapsed time (sec): 477.729
Maximum memory used (kb): 3078456.
Average memory used (kb): N/A
Minor page faults: 519978
Major page faults: 0
Voluntary context switches: 5037