./iterations/neb0_image04_iter7_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:05:56
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 0.364 0.561 0.413- 31 1.10 32 1.10 8 1.87 7 1.88
2 0.359 0.449 0.558- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.457 0.491 0.394- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.627 0.632 0.350- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.595 0.537 0.502- 56 1.10 57 1.10 55 1.10 12 1.87
6 0.640 0.737 0.504- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.340 0.534 0.524- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.426 0.572 0.408- 20 1.67 19 1.69 1 1.87 3 1.87
9 0.235 0.537 0.558- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.193 0.451 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.216 0.391 0.517- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.569 0.388- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.621 0.720 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.578 0.444 0.247- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.547 0.310 0.314- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.645 0.341 0.316- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.354 0.591 0.600- 33 0.98 7 1.66
18 0.286 0.533 0.517- 9 1.64 7 1.65
19 0.438 0.607 0.507- 40 0.97 8 1.69
20 0.438 0.624 0.325- 41 0.98 8 1.67
21 0.534 0.605 0.382- 54 0.99 12 1.67
22 0.585 0.505 0.320- 12 1.64 14 1.64
23 0.567 0.735 0.375- 61 0.97 13 1.68
24 0.649 0.769 0.317- 62 0.97 13 1.66
25 0.215 0.459 0.592- 9 1.74 10 1.75 11 1.76
26 0.210 0.413 0.407- 48 1.02 49 1.02 11 1.72
27 0.143 0.490 0.720- 50 1.02 51 1.02 10 1.73
28 0.591 0.366 0.290- 14 1.73 16 1.76 15 1.76
29 0.686 0.387 0.265- 69 1.02 70 1.02 16 1.72
30 0.523 0.267 0.227- 72 1.02 71 1.02 15 1.72
31 0.354 0.525 0.361- 1 1.10
32 0.348 0.609 0.396- 1 1.10
33 0.384 0.610 0.590- 17 0.98
34 0.351 0.411 0.509- 2 1.10
35 0.344 0.435 0.622- 2 1.10
36 0.396 0.448 0.568- 2 1.10
37 0.493 0.501 0.391- 3 1.10
38 0.447 0.467 0.331- 3 1.10
39 0.450 0.456 0.448- 3 1.10
40 0.469 0.621 0.514- 19 0.97
41 0.470 0.625 0.314- 20 0.98
42 0.233 0.581 0.638- 9 1.50
43 0.206 0.565 0.486- 9 1.49
44 0.186 0.378 0.714- 10 1.49
45 0.224 0.480 0.766- 10 1.49
46 0.259 0.355 0.523- 11 1.49
47 0.178 0.347 0.544- 11 1.49
48 0.237 0.427 0.370- 26 1.02
49 0.182 0.436 0.384- 26 1.02
50 0.142 0.539 0.735- 27 1.02
51 0.114 0.476 0.686- 27 1.02
52 0.660 0.613 0.369- 4 1.10
53 0.626 0.632 0.276- 4 1.10
54 0.536 0.654 0.377- 21 0.99
55 0.627 0.511 0.505- 5 1.10
56 0.569 0.502 0.523- 5 1.10
57 0.596 0.578 0.552- 5 1.10
58 0.634 0.790 0.522- 6 1.10
59 0.675 0.726 0.513- 6 1.10
60 0.621 0.707 0.552- 6 1.10
61 0.556 0.781 0.372- 23 0.97
62 0.667 0.805 0.342- 24 0.97
63 0.531 0.442 0.219- 14 1.49
64 0.608 0.460 0.170- 14 1.49
65 0.567 0.259 0.375- 15 1.49
66 0.510 0.348 0.357- 15 1.49
67 0.655 0.347 0.413- 16 1.49
68 0.649 0.269 0.288- 16 1.49
69 0.700 0.428 0.295- 29 1.02
70 0.689 0.390 0.197- 29 1.02
71 0.501 0.290 0.186- 30 1.02
72 0.541 0.231 0.193- 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)
0.363805190 0.561055990 0.412852780
0.359441980 0.449172610 0.558268430
0.456626790 0.491333150 0.393814480
0.627045710 0.631599900 0.350096060
0.594980690 0.537162960 0.502416430
0.639548900 0.737163360 0.503798930
0.340427470 0.534375150 0.523527410
0.425571070 0.571742460 0.408458670
0.235033250 0.536985080 0.557873120
0.192922730 0.450818860 0.699314950
0.215946280 0.391483230 0.516955250
0.584154870 0.569122620 0.387616560
0.621421330 0.720160620 0.386620200
0.578245620 0.444326710 0.247428490
0.547206300 0.309886060 0.314193960
0.645420430 0.340774170 0.315798080
0.353646590 0.591173150 0.599569810
0.285618010 0.532564310 0.516548400
0.438310610 0.606920420 0.507455100
0.438264180 0.623515280 0.325267380
0.533929580 0.605227020 0.382105920
0.584717320 0.504611890 0.320350130
0.566526840 0.734904590 0.375081720
0.649224120 0.769429590 0.316788270
0.215420300 0.459089580 0.592017820
0.209906460 0.412676440 0.406571370
0.142520000 0.489797110 0.719606260
0.590800100 0.366122320 0.290473110
0.686446140 0.386962190 0.264628170
0.523224040 0.266672200 0.227018070
0.353773650 0.525306100 0.360574040
0.348159380 0.609389360 0.395866790
0.383504920 0.609556450 0.589945120
0.350705260 0.410610720 0.508918810
0.343704550 0.435390880 0.621960100
0.395759180 0.447971670 0.568220380
0.492512250 0.501192920 0.390672210
0.447024680 0.467284800 0.330789040
0.450442720 0.455965630 0.448360600
0.469113970 0.621278600 0.513517510
0.470276360 0.625498860 0.313996910
0.233379290 0.581378310 0.638088960
0.206234100 0.565314100 0.486172330
0.186249550 0.377668530 0.713735720
0.224493220 0.479962830 0.765502840
0.259267260 0.354832370 0.522750050
0.178385790 0.346676190 0.543533660
0.236882120 0.427215750 0.370466010
0.181879850 0.435953530 0.384319370
0.141748530 0.539390400 0.734605540
0.114487300 0.476059990 0.686044020
0.660426470 0.613291170 0.368888170
0.626298150 0.632420760 0.276464320
0.536258140 0.654248150 0.377314730
0.627100140 0.510618380 0.505103250
0.568887060 0.501631690 0.522749100
0.595913190 0.577685500 0.552024250
0.634286290 0.789941100 0.521998290
0.675139750 0.725768190 0.513196100
0.620569460 0.706616310 0.551582750
0.556109520 0.780788600 0.372209210
0.667074170 0.805175790 0.341867950
0.530672240 0.442319640 0.218771280
0.607530020 0.460310910 0.170028690
0.567160830 0.259140470 0.375165420
0.510434840 0.347848460 0.357245240
0.654654160 0.346893220 0.413261910
0.649162870 0.269393690 0.287655770
0.699673060 0.427821950 0.294949230
0.689411660 0.389975470 0.197233980
0.501112130 0.290029880 0.186121560
0.540711310 0.231289940 0.193165090
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)
0.36380519 0.56105599 0.41285278
0.35944198 0.44917261 0.55826843
0.45662679 0.49133315 0.39381448
0.62704571 0.63159990 0.35009606
0.59498069 0.53716296 0.50241643
0.63954890 0.73716336 0.50379893
0.34042747 0.53437515 0.52352741
0.42557107 0.57174246 0.40845867
0.23503325 0.53698508 0.55787312
0.19292273 0.45081886 0.69931495
0.21594628 0.39148323 0.51695525
0.58415487 0.56912262 0.38761656
0.62142133 0.72016062 0.38662020
0.57824562 0.44432671 0.24742849
0.54720630 0.30988606 0.31419396
0.64542043 0.34077417 0.31579808
0.35364659 0.59117315 0.59956981
0.28561801 0.53256431 0.51654840
0.43831061 0.60692042 0.50745510
0.43826418 0.62351528 0.32526738
0.53392958 0.60522702 0.38210592
0.58471732 0.50461189 0.32035013
0.56652684 0.73490459 0.37508172
0.64922412 0.76942959 0.31678827
0.21542030 0.45908958 0.59201782
0.20990646 0.41267644 0.40657137
0.14252000 0.48979711 0.71960626
0.59080010 0.36612232 0.29047311
0.68644614 0.38696219 0.26462817
0.52322404 0.26667220 0.22701807
0.35377365 0.52530610 0.36057404
0.34815938 0.60938936 0.39586679
0.38350492 0.60955645 0.58994512
0.35070526 0.41061072 0.50891881
0.34370455 0.43539088 0.62196010
0.39575918 0.44797167 0.56822038
0.49251225 0.50119292 0.39067221
0.44702468 0.46728480 0.33078904
0.45044272 0.45596563 0.44836060
0.46911397 0.62127860 0.51351751
0.47027636 0.62549886 0.31399691
0.23337929 0.58137831 0.63808896
0.20623410 0.56531410 0.48617233
0.18624955 0.37766853 0.71373572
0.22449322 0.47996283 0.76550284
0.25926726 0.35483237 0.52275005
0.17838579 0.34667619 0.54353366
0.23688212 0.42721575 0.37046601
0.18187985 0.43595353 0.38431937
0.14174853 0.53939040 0.73460554
0.11448730 0.47605999 0.68604402
0.66042647 0.61329117 0.36888817
0.62629815 0.63242076 0.27646432
0.53625814 0.65424815 0.37731473
0.62710014 0.51061838 0.50510325
0.56888706 0.50163169 0.52274910
0.59591319 0.57768550 0.55202425
0.63428629 0.78994110 0.52199829
0.67513975 0.72576819 0.51319610
0.62056946 0.70661631 0.55158275
0.55610952 0.78078860 0.37220921
0.66707417 0.80517579 0.34186795
0.53067224 0.44231964 0.21877128
0.60753002 0.46031091 0.17002869
0.56716083 0.25914047 0.37516542
0.51043484 0.34784846 0.35724524
0.65465416 0.34689322 0.41326191
0.64916287 0.26939369 0.28765577
0.69967306 0.42782195 0.29494923
0.68941166 0.38997547 0.19723398
0.50111213 0.29002988 0.18612156
0.54071131 0.23128994 0.19316509
position of ions in cartesian coordinates (Angst):
10.91415570 11.22111980 6.19279170
10.78325940 8.98345220 8.37402645
13.69880370 9.82666300 5.90721720
18.81137130 12.63199800 5.25144090
17.84942070 10.74325920 7.53624645
19.18646700 14.74326720 7.55698395
10.21282410 10.68750300 7.85291115
12.76713210 11.43484920 6.12688005
7.05099750 10.73970160 8.36809680
5.78768190 9.01637720 10.48972425
6.47838840 7.82966460 7.75432875
17.52464610 11.38245240 5.81424840
18.64263990 14.40321240 5.79930300
17.34736860 8.88653420 3.71142735
16.41618900 6.19772120 4.71290940
19.36261290 6.81548340 4.73697120
10.60939770 11.82346300 8.99354715
8.56854030 10.65128620 7.74822600
13.14931830 12.13840840 7.61182650
13.14792540 12.47030560 4.87901070
16.01788740 12.10454040 5.73158880
17.54151960 10.09223780 4.80525195
16.99580520 14.69809180 5.62622580
19.47672360 15.38859180 4.75182405
6.46260900 9.18179160 8.88026730
6.29719380 8.25352880 6.09857055
4.27560000 9.79594220 10.79409390
17.72400300 7.32244640 4.35709665
20.59338420 7.73924380 3.96942255
15.69672120 5.33344400 3.40527105
10.61320950 10.50612200 5.40861060
10.44478140 12.18778720 5.93800185
11.50514760 12.19112900 8.84917680
10.52115780 8.21221440 7.63378215
10.31113650 8.70781760 9.32940150
11.87277540 8.95943340 8.52330570
14.77536750 10.02385840 5.86008315
13.41074040 9.34569600 4.96183560
13.51328160 9.11931260 6.72540900
14.07341910 12.42557200 7.70276265
14.10829080 12.50997720 4.70995365
7.00137870 11.62756620 9.57133440
6.18702300 11.30628200 7.29258495
5.58748650 7.55337060 10.70603580
6.73479660 9.59925660 11.48254260
7.77801780 7.09664740 7.84125075
5.35157370 6.93352380 8.15300490
7.10646360 8.54431500 5.55699015
5.45639550 8.71907060 5.76479055
4.25245590 10.78780800 11.01908310
3.43461900 9.52119980 10.29066030
19.81279410 12.26582340 5.53332255
18.78894450 12.64841520 4.14696480
16.08774420 13.08496300 5.65972095
18.81300420 10.21236760 7.57654875
17.06661180 10.03263380 7.84123650
17.87739570 11.55371000 8.28036375
19.02858870 15.79882200 7.82997435
20.25419250 14.51536380 7.69794150
18.61708380 14.13232620 8.27374125
16.68328560 15.61577200 5.58313815
20.01222510 16.10351580 5.12801925
15.92016720 8.84639280 3.28156920
18.22590060 9.20621820 2.55043035
17.01482490 5.18280940 5.62748130
15.31304520 6.95696920 5.35867860
19.63962480 6.93786440 6.19892865
19.47488610 5.38787380 4.31483655
20.99019180 8.55643900 4.42423845
20.68234980 7.79950940 2.95850970
15.03336390 5.80059760 2.79182340
16.22133930 4.62579880 2.89747635
--------------------------------------------------------------------------------------------------------
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 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2381
Maximum index for augmentation-charges 4250 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1511049E+04 (-0.4353232E+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 = 15956.06594994
-Hartree energ DENC = -21473.69892093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01134874
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04716328
eigenvalues EBANDS = -1041.22653780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1511.04895541 eV
energy without entropy = 1511.00179213 energy(sigma->0) = 1511.03323432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1257220E+04 (-0.1180289E+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 = 15956.06594994
-Hartree energ DENC = -21473.69892093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01134874
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05141729
eigenvalues EBANDS = -2298.45124451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.82850271 eV
energy without entropy = 253.77708542 energy(sigma->0) = 253.81136361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6082714E+03 (-0.6045994E+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 = 15956.06594994
-Hartree energ DENC = -21473.69892093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01134874
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02641403
eigenvalues EBANDS = -2906.69764370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.44289974 eV
energy without entropy = -354.46931377 energy(sigma->0) = -354.45170441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7866974E+02 (-0.7832808E+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 = 15956.06594994
-Hartree energ DENC = -21473.69892093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01134874
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03329888
eigenvalues EBANDS = -2985.37427031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.11264150 eV
energy without entropy = -433.14594038 energy(sigma->0) = -433.12374113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1855975E+01 (-0.1852671E+01)
number of electron 183.9999985 magnetization
augmentation part 8.2859566 magnetization
Broyden mixing:
rms(total) = 0.42587E+01 rms(broyden)= 0.42562E+01
rms(prec ) = 0.44182E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -21473.69892093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01134874
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03363546
eigenvalues EBANDS = -2987.23058217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.96861678 eV
energy without entropy = -435.00225224 energy(sigma->0) = -434.97982860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4581738E+02 (-0.1486053E+02)
number of electron 183.9999992 magnetization
augmentation part 6.4053409 magnetization
Broyden mixing:
rms(total) = 0.20806E+01 rms(broyden)= 0.20799E+01
rms(prec ) = 0.21183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -21898.92678589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.28583185
PAW double counting = 10124.13187614 -9978.63212357
entropy T*S EENTRO = 0.04278699
eigenvalues EBANDS = -2536.36047769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.15123662 eV
energy without entropy = -389.19402361 energy(sigma->0) = -389.16549895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3455901E+01 (-0.1259271E+01)
number of electron 183.9999994 magnetization
augmentation part 6.1079243 magnetization
Broyden mixing:
rms(total) = 0.10375E+01 rms(broyden)= 0.10372E+01
rms(prec ) = 0.10623E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
1.2898 1.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22039.04910524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.49672224
PAW double counting = 15044.53378734 -14899.76877868
entropy T*S EENTRO = 0.04663485
eigenvalues EBANDS = -2400.26225197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.69533592 eV
energy without entropy = -385.74197077 energy(sigma->0) = -385.71088087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1395036E+01 (-0.2376639E+00)
number of electron 183.9999992 magnetization
augmentation part 6.2060874 magnetization
Broyden mixing:
rms(total) = 0.43104E+00 rms(broyden)= 0.43095E+00
rms(prec ) = 0.45085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.2528 1.0730 1.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22110.94274841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.43290886
PAW double counting = 17244.93762074 -17100.38976427
entropy T*S EENTRO = 0.03993810
eigenvalues EBANDS = -2330.68591019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.30029964 eV
energy without entropy = -384.34023773 energy(sigma->0) = -384.31361234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5636422E+00 (-0.1212062E+00)
number of electron 183.9999993 magnetization
augmentation part 6.1792145 magnetization
Broyden mixing:
rms(total) = 0.10942E+00 rms(broyden)= 0.10927E+00
rms(prec ) = 0.12846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
2.3172 1.0318 1.0318 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22190.74428235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53534001
PAW double counting = 18885.92119191 -18741.67679646
entropy T*S EENTRO = 0.02435337
eigenvalues EBANDS = -2254.10411948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73665748 eV
energy without entropy = -383.76101084 energy(sigma->0) = -383.74477526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6091265E-01 (-0.1421349E-01)
number of electron 183.9999993 magnetization
augmentation part 6.1643919 magnetization
Broyden mixing:
rms(total) = 0.86192E-01 rms(broyden)= 0.86106E-01
rms(prec ) = 0.10214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
2.2920 1.2136 0.9161 0.9046 0.9046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22210.68928225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14830576
PAW double counting = 19008.28748032 -18864.02385430
entropy T*S EENTRO = 0.02898166
eigenvalues EBANDS = -2234.73503155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67574483 eV
energy without entropy = -383.70472649 energy(sigma->0) = -383.68540538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2053243E-01 (-0.1364931E-01)
number of electron 183.9999993 magnetization
augmentation part 6.1649588 magnetization
Broyden mixing:
rms(total) = 0.84558E-01 rms(broyden)= 0.84313E-01
rms(prec ) = 0.99817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2214
2.1519 1.6894 1.1137 1.1137 0.8745 0.3852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22221.08423838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30877285
PAW double counting = 18997.34648642 -18853.03329902
entropy T*S EENTRO = 0.03397444
eigenvalues EBANDS = -2224.53456425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65521240 eV
energy without entropy = -383.68918684 energy(sigma->0) = -383.66653721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.3159797E-01 (-0.1183145E-01)
number of electron 183.9999993 magnetization
augmentation part 6.1660926 magnetization
Broyden mixing:
rms(total) = 0.45954E-01 rms(broyden)= 0.45580E-01
rms(prec ) = 0.59911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
2.2203 2.2203 1.1172 1.1172 0.8568 0.8568 0.3341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22236.15770419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54594390
PAW double counting = 18974.65362942 -18830.27982362
entropy T*S EENTRO = 0.04226505
eigenvalues EBANDS = -2209.73558054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62361443 eV
energy without entropy = -383.66587948 energy(sigma->0) = -383.63770278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.7469777E-02 (-0.7196319E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1632793 magnetization
Broyden mixing:
rms(total) = 0.78113E-01 rms(broyden)= 0.77940E-01
rms(prec ) = 0.89049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1622
2.3057 2.3057 1.0738 1.0738 0.9041 0.9041 0.3651 0.3651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22250.82322846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81321162
PAW double counting = 18973.71866950 -18829.31821362
entropy T*S EENTRO = 0.04037732
eigenvalues EBANDS = -2195.35461653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61614465 eV
energy without entropy = -383.65652197 energy(sigma->0) = -383.62960376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5228236E-02 (-0.1421270E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1613381 magnetization
Broyden mixing:
rms(total) = 0.34828E-01 rms(broyden)= 0.34469E-01
rms(prec ) = 0.45038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2067
2.5339 2.5339 1.1374 1.1374 0.9319 0.9556 0.9556 0.3755 0.2988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22255.88919377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89938307
PAW double counting = 18968.87795760 -18824.46976396
entropy T*S EENTRO = 0.04157024
eigenvalues EBANDS = -2190.37852514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61091642 eV
energy without entropy = -383.65248666 energy(sigma->0) = -383.62477317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1920513E-04 (-0.1647434E-02)
number of electron 183.9999993 magnetization
augmentation part 6.1597977 magnetization
Broyden mixing:
rms(total) = 0.19035E-01 rms(broyden)= 0.18948E-01
rms(prec ) = 0.27595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2465
3.1308 2.5580 1.1797 1.1797 0.9150 0.9150 0.9436 0.9436 0.3991 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22268.99871351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07837000
PAW double counting = 18956.36861375 -18811.93797179
entropy T*S EENTRO = 0.04114765
eigenvalues EBANDS = -2177.47003725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61093562 eV
energy without entropy = -383.65208327 energy(sigma->0) = -383.62465151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5295452E-02 (-0.1019403E-02)
number of electron 183.9999993 magnetization
augmentation part 6.1573713 magnetization
Broyden mixing:
rms(total) = 0.12133E-01 rms(broyden)= 0.12101E-01
rms(prec ) = 0.17668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
3.3637 2.5049 1.3470 1.3470 0.9101 0.9101 0.9772 0.8652 0.8652 0.3997
0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22280.43242400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21996051
PAW double counting = 18941.04492711 -18796.60288501
entropy T*S EENTRO = 0.04151095
eigenvalues EBANDS = -2166.19497617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61623108 eV
energy without entropy = -383.65774202 energy(sigma->0) = -383.63006806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9564236E-02 (-0.4524640E-03)
number of electron 183.9999993 magnetization
augmentation part 6.1572284 magnetization
Broyden mixing:
rms(total) = 0.10261E-01 rms(broyden)= 0.10251E-01
rms(prec ) = 0.14091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
3.9357 2.4794 1.4316 1.4316 1.0735 1.0735 1.2012 0.9537 0.7625 0.7625
0.3995 0.3004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22286.57427835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25741425
PAW double counting = 18932.17174324 -18787.72660455
entropy T*S EENTRO = 0.04303582
eigenvalues EBANDS = -2160.10476127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62579531 eV
energy without entropy = -383.66883113 energy(sigma->0) = -383.64014059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1136289E-01 (-0.2026573E-03)
number of electron 183.9999993 magnetization
augmentation part 6.1577513 magnetization
Broyden mixing:
rms(total) = 0.16206E-01 rms(broyden)= 0.16177E-01
rms(prec ) = 0.18958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4241
4.8271 2.4357 2.4357 1.3542 1.3542 0.9269 0.9269 0.9467 0.9467 0.8291
0.8291 0.4008 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22293.87620180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28962396
PAW double counting = 18920.77694161 -18776.32548819
entropy T*S EENTRO = 0.04582737
eigenvalues EBANDS = -2152.85551668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63715820 eV
energy without entropy = -383.68298557 energy(sigma->0) = -383.65243399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7315245E-02 (-0.2465480E-03)
number of electron 183.9999993 magnetization
augmentation part 6.1581165 magnetization
Broyden mixing:
rms(total) = 0.67506E-02 rms(broyden)= 0.66651E-02
rms(prec ) = 0.83486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
4.8470 2.4405 2.4405 1.3448 1.3448 0.9308 0.9308 0.9446 0.9446 0.8283
0.8283 0.4008 0.3005 0.0774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22297.79709714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30527285
PAW double counting = 18921.15331544 -18776.70226889
entropy T*S EENTRO = 0.04963472
eigenvalues EBANDS = -2148.96098597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64447344 eV
energy without entropy = -383.69410816 energy(sigma->0) = -383.66101835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1156406E-02 (-0.8189553E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1578122 magnetization
Broyden mixing:
rms(total) = 0.70130E-02 rms(broyden)= 0.70057E-02
rms(prec ) = 0.86612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
4.8418 2.4374 2.4374 1.3484 1.3484 0.9305 0.9305 0.9416 0.9416 0.8321
0.8321 0.4008 0.3005 0.1568 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22298.08989374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30506447
PAW double counting = 18921.64365508 -18777.19294707
entropy T*S EENTRO = 0.05036795
eigenvalues EBANDS = -2148.66953207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64562985 eV
energy without entropy = -383.69599780 energy(sigma->0) = -383.66241917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.3817149E-04 (-0.3374831E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1577671 magnetization
Broyden mixing:
rms(total) = 0.69747E-02 rms(broyden)= 0.69744E-02
rms(prec ) = 0.86246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
4.8377 2.4360 2.4360 1.3511 1.3511 0.9320 0.9320 0.9384 0.9384 0.8359
0.8359 0.4008 0.3005 0.1931 0.1931 0.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22298.08267301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30504678
PAW double counting = 18921.55580409 -18777.10511605
entropy T*S EENTRO = 0.05034485
eigenvalues EBANDS = -2148.67665387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64559168 eV
energy without entropy = -383.69593653 energy(sigma->0) = -383.66237330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6679995E-04 (-0.1196563E-06)
number of electron 183.9999993 magnetization
augmentation part 6.1577604 magnetization
Broyden mixing:
rms(total) = 0.69747E-02 rms(broyden)= 0.69747E-02
rms(prec ) = 0.86196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
5.1398 2.6409 2.2964 1.0276 1.3691 1.3691 1.0838 1.0002 1.0002 0.8356
0.8356 0.8153 0.7000 0.7000 0.3005 0.4012 0.4866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22298.09233940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30480122
PAW double counting = 18921.25030274 -18776.79960722
entropy T*S EENTRO = 0.05034382
eigenvalues EBANDS = -2148.66681518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64565848 eV
energy without entropy = -383.69600230 energy(sigma->0) = -383.66243975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3774612E-02 (-0.2405042E-03)
number of electron 183.9999993 magnetization
augmentation part 6.1576823 magnetization
Broyden mixing:
rms(total) = 0.16576E-01 rms(broyden)= 0.16569E-01
rms(prec ) = 0.17634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
5.4406 2.7750 1.3626 2.3190 1.3727 1.2055 1.2055 0.9842 0.9842 1.0274
1.0274 0.8203 0.6977 0.6977 0.3005 0.4007 0.4153 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22298.92090529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30138451
PAW double counting = 18905.62183749 -18761.16964907
entropy T*S EENTRO = 0.04888402
eigenvalues EBANDS = -2147.83864028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64943309 eV
energy without entropy = -383.69831711 energy(sigma->0) = -383.66572776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1910423E-02 (-0.1088782E-03)
number of electron 183.9999993 magnetization
augmentation part 6.1577244 magnetization
Broyden mixing:
rms(total) = 0.23607E-01 rms(broyden)= 0.23605E-01
rms(prec ) = 0.24526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
5.4524 2.7915 1.5137 2.3427 1.4191 1.1827 1.1827 1.0242 1.0242 0.9093
0.9093 0.8137 0.7035 0.7035 0.3005 0.4012 0.4871 0.4290 0.4290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22299.06186053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29594467
PAW double counting = 18895.00857741 -18750.55596644
entropy T*S EENTRO = 0.04723704
eigenvalues EBANDS = -2147.69293120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65134351 eV
energy without entropy = -383.69858056 energy(sigma->0) = -383.66708920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1168634E-03 (-0.9833709E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1577222 magnetization
Broyden mixing:
rms(total) = 0.24275E-01 rms(broyden)= 0.24275E-01
rms(prec ) = 0.25203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2505
5.4391 2.7869 1.7246 2.3395 1.4723 1.1772 1.1772 1.0055 1.0055 0.7038
0.7038 0.8257 0.8257 0.8391 0.6988 0.6988 0.3005 0.4009 0.4425 0.4425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22298.97227620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29521249
PAW double counting = 18893.05866039 -18748.60604506
entropy T*S EENTRO = 0.04665156
eigenvalues EBANDS = -2147.78131909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65146038 eV
energy without entropy = -383.69811193 energy(sigma->0) = -383.66701090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.8509360E-04 (-0.4995533E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1577174 magnetization
Broyden mixing:
rms(total) = 0.24586E-01 rms(broyden)= 0.24585E-01
rms(prec ) = 0.25456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
5.6976 2.6697 2.7241 2.3750 1.4305 1.4305 1.2480 1.2480 1.2469 1.0079
1.0079 0.8793 0.8793 0.7874 0.6843 0.6545 0.6545 0.3005 0.4010 0.4832
0.4832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22298.81885482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29377453
PAW double counting = 18890.95699301 -18746.50429655
entropy T*S EENTRO = 0.04582187
eigenvalues EBANDS = -2147.93263904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65154547 eV
energy without entropy = -383.69736734 energy(sigma->0) = -383.66681943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.5656223E-03 (-0.5571713E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1577130 magnetization
Broyden mixing:
rms(total) = 0.24864E-01 rms(broyden)= 0.24862E-01
rms(prec ) = 0.25670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
5.7254 2.3499 2.7342 2.3739 1.3860 1.3860 1.2553 1.2553 1.2414 1.0087
1.0087 0.8832 0.8832 0.7827 0.7145 0.6700 0.6700 0.3005 0.4010 0.4847
0.4847 0.4488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22298.14143290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29061921
PAW double counting = 18884.54547671 -18740.09282151
entropy T*S EENTRO = 0.04276433
eigenvalues EBANDS = -2148.60324122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65097985 eV
energy without entropy = -383.69374418 energy(sigma->0) = -383.66523463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2877865E-03 (-0.4036536E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1578669 magnetization
Broyden mixing:
rms(total) = 0.24011E-01 rms(broyden)= 0.24010E-01
rms(prec ) = 0.24911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
5.7236 2.7716 1.8014 1.8014 2.3879 1.6374 1.6374 1.3220 1.3220 1.1037
0.9934 0.9934 0.9601 0.9601 0.6574 0.6574 0.7021 0.6611 0.6611 0.3005
0.4010 0.4920 0.4920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22298.78539975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29351093
PAW double counting = 18889.93250173 -18745.47984098
entropy T*S EENTRO = 0.04540520
eigenvalues EBANDS = -2147.96510031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65126764 eV
energy without entropy = -383.69667284 energy(sigma->0) = -383.66640270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1106559E-02 (-0.4153216E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1577038 magnetization
Broyden mixing:
rms(total) = 0.24091E-01 rms(broyden)= 0.24091E-01
rms(prec ) = 0.24889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
6.0254 2.3734 2.3734 2.9577 2.4004 2.0116 2.0116 1.4479 1.4479 1.0427
1.0427 1.0171 1.0171 0.9683 0.7914 0.7914 0.6386 0.6386 0.6661 0.6661
0.3005 0.4010 0.4836 0.4836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22299.07599080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29199574
PAW double counting = 18887.42035370 -18742.96872376
entropy T*S EENTRO = 0.04662327
eigenvalues EBANDS = -2147.67428788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65237419 eV
energy without entropy = -383.69899747 energy(sigma->0) = -383.66791528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.2832307E-02 (-0.3945623E-03)
number of electron 183.9999993 magnetization
augmentation part 6.1580407 magnetization
Broyden mixing:
rms(total) = 0.34146E-01 rms(broyden)= 0.34121E-01
rms(prec ) = 0.35183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4063
6.2519 2.4614 2.4614 3.1263 2.2941 2.0638 2.0638 1.5229 1.5229 1.0387
1.0387 0.9899 0.9899 0.9735 0.8064 0.8064 0.6760 0.6760 0.6930 0.6930
0.3005 0.4010 0.4845 0.4845 0.3370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.23445500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28803579
PAW double counting = 18876.18813748 -18731.73663210
entropy T*S EENTRO = 0.05522215
eigenvalues EBANDS = -2145.52317036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65520650 eV
energy without entropy = -383.71042865 energy(sigma->0) = -383.67361388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2390849E-02 (-0.3447561E-03)
number of electron 183.9999993 magnetization
augmentation part 6.1584490 magnetization
Broyden mixing:
rms(total) = 0.45926E-01 rms(broyden)= 0.45925E-01
rms(prec ) = 0.46890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
6.2521 2.4612 2.4612 3.1262 2.2940 2.0627 2.0627 1.5233 1.5233 1.0387
1.0387 0.9900 0.9900 0.9737 0.8065 0.8065 0.6760 0.6760 0.6931 0.6931
0.4845 0.4845 0.4010 0.3005 0.0019 0.3372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.62598302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27952879
PAW double counting = 18854.14989167 -18709.69743157
entropy T*S EENTRO = 0.05594344
eigenvalues EBANDS = -2145.12720219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65759735 eV
energy without entropy = -383.71354079 energy(sigma->0) = -383.67624516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1044865E-03 (-0.2429456E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1581743 magnetization
Broyden mixing:
rms(total) = 0.46014E-01 rms(broyden)= 0.46014E-01
rms(prec ) = 0.46954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3114
6.2732 2.4435 2.4435 3.2019 2.3159 1.9900 1.9900 1.5329 1.5329 1.0366
1.0366 1.0069 1.0069 0.9706 0.8053 0.8053 0.6771 0.6771 0.6992 0.6992
0.4845 0.4845 0.4010 0.3005 0.1592 0.3110 0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.69106378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27967208
PAW double counting = 18853.92604412 -18709.47361592
entropy T*S EENTRO = 0.05609689
eigenvalues EBANDS = -2145.06228179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65749286 eV
energy without entropy = -383.71358976 energy(sigma->0) = -383.67619183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1964648E-03 (-0.6517698E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1581557 magnetization
Broyden mixing:
rms(total) = 0.46153E-01 rms(broyden)= 0.46153E-01
rms(prec ) = 0.47126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
6.2573 3.1783 2.4582 2.4582 2.3373 2.0046 2.0046 1.5049 1.5049 1.0480
1.0480 1.0029 1.0029 0.9755 0.8326 0.8326 0.6688 0.6688 0.7015 0.7015
0.4850 0.4850 0.4010 0.3005 0.3288 0.3288 0.2601 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.59424409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27946226
PAW double counting = 18854.06800394 -18709.61566302
entropy T*S EENTRO = 0.05579372
eigenvalues EBANDS = -2145.15869768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65768933 eV
energy without entropy = -383.71348305 energy(sigma->0) = -383.67628724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.2145355E-03 (-0.1314558E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1581843 magnetization
Broyden mixing:
rms(total) = 0.45272E-01 rms(broyden)= 0.45272E-01
rms(prec ) = 0.46235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
6.3715 3.2852 2.4752 2.4752 2.3418 2.1288 2.1288 1.4201 1.4201 0.5646
1.0514 1.0514 1.0139 1.0139 0.9883 0.8244 0.8244 0.6638 0.6638 0.6971
0.6971 0.4854 0.4854 0.4010 0.3005 0.4884 0.4884 0.2961 0.2961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.62849800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28011187
PAW double counting = 18855.90770074 -18711.45540914
entropy T*S EENTRO = 0.05591745
eigenvalues EBANDS = -2145.12495324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65747479 eV
energy without entropy = -383.71339224 energy(sigma->0) = -383.67611394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.6114176E-03 (-0.3115154E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1583534 magnetization
Broyden mixing:
rms(total) = 0.50773E-01 rms(broyden)= 0.50773E-01
rms(prec ) = 0.51757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
6.4595 3.3144 2.4849 2.4849 2.3384 1.9828 1.9828 1.4697 1.4697 0.7132
0.7132 1.0430 1.0430 1.0161 1.0161 1.0129 0.8151 0.8151 0.6790 0.6790
0.6549 0.6549 0.3005 0.4010 0.4855 0.4855 0.5433 0.5433 0.3032 0.3032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.89445578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27812111
PAW double counting = 18846.11749595 -18701.66481657
entropy T*S EENTRO = 0.05615827
eigenvalues EBANDS = -2144.85824472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65808621 eV
energy without entropy = -383.71424447 energy(sigma->0) = -383.67680563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) : 0.5058902E-03 (-0.1737403E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1582413 magnetization
Broyden mixing:
rms(total) = 0.46755E-01 rms(broyden)= 0.46755E-01
rms(prec ) = 0.47707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
6.4656 3.3136 2.4811 2.4811 2.3405 1.9767 1.9767 1.4708 1.4708 0.6828
0.6828 1.0430 1.0430 1.0155 1.0155 1.0160 0.8150 0.8150 0.6526 0.6526
0.6773 0.6773 0.5502 0.5502 0.4855 0.4855 0.4010 0.3005 0.1122 0.3032
0.3032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.77555473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27922969
PAW double counting = 18853.07712637 -18708.62466382
entropy T*S EENTRO = 0.05618991
eigenvalues EBANDS = -2144.97756328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65758032 eV
energy without entropy = -383.71377023 energy(sigma->0) = -383.67631029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) : 0.1102341E-04 (-0.2373077E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1581763 magnetization
Broyden mixing:
rms(total) = 0.46424E-01 rms(broyden)= 0.46424E-01
rms(prec ) = 0.47355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2255
6.4752 3.3140 2.5062 2.5062 2.3450 1.9731 1.9731 1.4625 1.4625 0.8704
0.8704 1.0403 1.0403 1.0219 1.0219 1.0217 0.8091 0.8091 0.6608 0.6608
0.6790 0.6790 0.5332 0.5332 0.4855 0.4855 0.4010 0.3005 0.3268 0.3268
0.3108 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.79401471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27918845
PAW double counting = 18852.91793962 -18708.46544668
entropy T*S EENTRO = 0.05624360
eigenvalues EBANDS = -2144.95913511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65756930 eV
energy without entropy = -383.71381290 energy(sigma->0) = -383.67631716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1081719E-03 (-0.1854177E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1581601 magnetization
Broyden mixing:
rms(total) = 0.45652E-01 rms(broyden)= 0.45652E-01
rms(prec ) = 0.46555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
6.4772 3.3126 2.5297 2.5297 2.3456 1.9599 1.9599 1.0376 1.0376 1.4687
1.4687 1.0346 1.0346 1.0232 1.0232 1.0081 0.6186 0.6186 0.8044 0.8044
0.6587 0.6587 0.6738 0.6738 0.5128 0.5128 0.4854 0.4854 0.4010 0.3005
0.2338 0.3009 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.83218331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27939176
PAW double counting = 18853.93329624 -18709.48064413
entropy T*S EENTRO = 0.05638215
eigenvalues EBANDS = -2144.92135936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65746112 eV
energy without entropy = -383.71384327 energy(sigma->0) = -383.67625517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.6806514E-04 (-0.1720578E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1581181 magnetization
Broyden mixing:
rms(total) = 0.44736E-01 rms(broyden)= 0.44736E-01
rms(prec ) = 0.45622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
6.4824 3.3296 2.6515 2.6515 2.3304 1.9510 1.9510 1.4659 1.4659 1.4804
1.4804 0.8620 0.8620 1.0397 1.0397 1.0233 1.0233 0.9671 0.6891 0.6891
0.7969 0.7969 0.6563 0.6563 0.6946 0.6946 0.4851 0.4851 0.4010 0.4468
0.3005 0.2964 0.2964 0.3015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.83584469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27963100
PAW double counting = 18855.20019727 -18710.74743930
entropy T*S EENTRO = 0.05647285
eigenvalues EBANDS = -2144.91806573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65739306 eV
energy without entropy = -383.71386591 energy(sigma->0) = -383.67621734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2742747E-03 (-0.1304247E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1580926 magnetization
Broyden mixing:
rms(total) = 0.41266E-01 rms(broyden)= 0.41266E-01
rms(prec ) = 0.42068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
6.5513 2.8616 2.8616 3.3434 1.8783 1.8783 2.3159 1.9664 1.9664 1.4871
1.4871 0.9761 0.9761 1.0620 1.0620 1.0280 1.0280 0.7792 0.7792 0.9505
0.8370 0.8370 0.6642 0.6642 0.6737 0.6737 0.4851 0.4851 0.5186 0.5186
0.4010 0.3005 0.2973 0.2973 0.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.91410065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28033162
PAW double counting = 18860.18229551 -18715.72929471
entropy T*S EENTRO = 0.05682966
eigenvalues EBANDS = -2144.84083575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65711878 eV
energy without entropy = -383.71394844 energy(sigma->0) = -383.67606200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1415450E-03 (-0.1910626E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1579932 magnetization
Broyden mixing:
rms(total) = 0.37003E-01 rms(broyden)= 0.37003E-01
rms(prec ) = 0.37813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
6.4960 2.9170 2.9170 3.3784 2.0228 2.0228 2.3176 2.1005 2.1005 0.9962
0.9962 1.4346 1.4346 1.0702 1.0702 0.8026 0.8026 1.0027 1.0027 0.9764
0.8358 0.8358 0.6651 0.6651 0.7063 0.7063 0.4849 0.4849 0.5110 0.5110
0.4010 0.4466 0.3005 0.2971 0.2971 0.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.92073516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28056509
PAW double counting = 18867.77362269 -18723.31975413
entropy T*S EENTRO = 0.05773005
eigenvalues EBANDS = -2144.83634440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65726033 eV
energy without entropy = -383.71499038 energy(sigma->0) = -383.67650368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.1445149E-03 (-0.1207386E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1579781 magnetization
Broyden mixing:
rms(total) = 0.36782E-01 rms(broyden)= 0.36782E-01
rms(prec ) = 0.37566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
6.5217 2.8871 2.8871 3.3643 1.9720 1.9720 2.3198 2.0857 2.0857 0.9956
0.9956 1.4327 1.4327 1.0707 1.0707 0.3507 0.8082 0.8082 0.9910 0.9910
0.9858 0.8398 0.8398 0.6642 0.6642 0.7140 0.7140 0.5351 0.5351 0.4849
0.4849 0.4010 0.4663 0.3005 0.2971 0.2971 0.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.96499619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27925288
PAW double counting = 18867.63969921 -18723.18537288
entropy T*S EENTRO = 0.05824578
eigenvalues EBANDS = -2144.79188918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65740484 eV
energy without entropy = -383.71565062 energy(sigma->0) = -383.67682010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.3132007E-04 (-0.1778510E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1579713 magnetization
Broyden mixing:
rms(total) = 0.36566E-01 rms(broyden)= 0.36566E-01
rms(prec ) = 0.37348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
6.5682 2.8528 2.8528 3.3989 1.9621 1.9621 2.3164 2.0556 2.0556 0.8836
1.0066 1.0066 1.4260 1.4260 1.0806 1.0806 1.0264 1.0113 1.0113 0.8193
0.8193 0.8343 0.8343 0.7064 0.7064 0.6638 0.6638 0.5482 0.5482 0.4849
0.4849 0.4010 0.4649 0.3005 0.2971 0.2971 0.2595 0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.97993981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27969338
PAW double counting = 18867.70171095 -18723.24740848
entropy T*S EENTRO = 0.05817039
eigenvalues EBANDS = -2144.77725549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65737352 eV
energy without entropy = -383.71554391 energy(sigma->0) = -383.67676365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.2202934E-04 (-0.6273295E-06)
number of electron 183.9999993 magnetization
augmentation part 6.1579509 magnetization
Broyden mixing:
rms(total) = 0.35937E-01 rms(broyden)= 0.35937E-01
rms(prec ) = 0.36699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
6.9129 5.1318 3.4694 2.6336 2.6336 2.3410 2.3410 2.2866 1.7346 1.7346
1.0399 1.0399 1.4370 1.4370 1.2037 1.2037 1.0687 1.0687 0.8719 0.8719
0.9346 0.9346 0.8079 0.8079 0.6754 0.6754 0.6934 0.6934 0.6195 0.6195
0.4851 0.4851 0.4010 0.4835 0.4835 0.3005 0.2971 0.2971 0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22302.01654348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28022039
PAW double counting = 18868.86707284 -18724.41286681
entropy T*S EENTRO = 0.05809713
eigenvalues EBANDS = -2144.74098709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65735149 eV
energy without entropy = -383.71544862 energy(sigma->0) = -383.67671720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1088763E-03 (-0.2242574E-03)
number of electron 183.9999993 magnetization
augmentation part 6.1575158 magnetization
Broyden mixing:
rms(total) = 0.22880E-01 rms(broyden)= 0.22878E-01
rms(prec ) = 0.23850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
6.9450 5.8835 3.4515 2.6141 2.6141 2.3665 2.3665 2.2553 1.8265 1.8265
1.0402 1.0402 1.4475 1.4475 1.1394 1.1394 1.0573 1.0573 0.9061 0.9061
0.9164 0.9164 0.7534 0.7534 0.7092 0.7092 0.6730 0.6730 0.6058 0.6058
0.4852 0.4852 0.4010 0.5054 0.5054 0.3005 0.2971 0.2971 0.2681 0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.65765924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28732809
PAW double counting = 18895.12226339 -18750.66775065
entropy T*S EENTRO = 0.05621527
eigenvalues EBANDS = -2145.10529502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65724262 eV
energy without entropy = -383.71345789 energy(sigma->0) = -383.67598104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2176641E-03 (-0.4891584E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1575258 magnetization
Broyden mixing:
rms(total) = 0.21750E-01 rms(broyden)= 0.21750E-01
rms(prec ) = 0.22702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
6.9642 5.3109 3.4431 2.6254 2.6254 2.3580 2.3580 2.2551 1.8330 1.8330
1.0399 1.0399 1.4536 1.4536 1.1415 1.1415 0.9001 0.9001 1.0306 1.0306
0.1314 0.9401 0.9229 0.7473 0.7473 0.7261 0.7261 0.6727 0.6727 0.6075
0.6075 0.4851 0.4851 0.4010 0.5049 0.5049 0.3005 0.2971 0.2971 0.2930
0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.74770507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28826753
PAW double counting = 18897.00083065 -18752.54622953
entropy T*S EENTRO = 0.05636604
eigenvalues EBANDS = -2145.01621011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65702495 eV
energy without entropy = -383.71339099 energy(sigma->0) = -383.67581363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.2208533E-03 (-0.3625331E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1575139 magnetization
Broyden mixing:
rms(total) = 0.22909E-01 rms(broyden)= 0.22909E-01
rms(prec ) = 0.23883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
6.9739 3.5043 2.7407 2.7407 2.3382 2.3382 2.0746 2.0746 2.1017 2.1017
1.7573 1.7573 1.0395 1.0395 1.1608 1.1608 1.1546 1.0710 1.0710 0.8785
0.8785 0.9561 0.9561 0.7498 0.7498 0.7502 0.7502 0.6709 0.6709 0.6019
0.6019 0.4854 0.4854 0.4010 0.4520 0.4520 0.3005 0.4163 0.4163 0.2971
0.2971 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.71072817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28698304
PAW double counting = 18894.73569993 -18750.28085245
entropy T*S EENTRO = 0.05653624
eigenvalues EBANDS = -2145.05253993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65724581 eV
energy without entropy = -383.71378204 energy(sigma->0) = -383.67609122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6709558E-03 (-0.3606931E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1578252 magnetization
Broyden mixing:
rms(total) = 0.25346E-01 rms(broyden)= 0.25345E-01
rms(prec ) = 0.26449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
6.9190 3.6549 3.6549 3.4820 2.3357 2.3357 2.1041 2.1041 2.0705 2.0705
1.7706 1.7706 1.0387 1.0387 1.1732 1.1732 1.2683 0.9888 0.9888 0.9877
0.9877 0.8636 0.8636 0.8254 0.8254 0.7501 0.7501 0.6651 0.6651 0.6083
0.6083 0.4851 0.4851 0.4921 0.4921 0.4010 0.4472 0.4472 0.3005 0.2971
0.2971 0.2930 0.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.66399622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28373992
PAW double counting = 18893.97308921 -18749.51701479
entropy T*S EENTRO = 0.05780401
eigenvalues EBANDS = -2145.09919443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65791676 eV
energy without entropy = -383.71572077 energy(sigma->0) = -383.67718477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.7036999E-03 (-0.4872217E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1579593 magnetization
Broyden mixing:
rms(total) = 0.27990E-01 rms(broyden)= 0.27989E-01
rms(prec ) = 0.29139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3393
7.0177 4.5760 4.5760 3.5010 2.4883 2.4883 2.0229 2.0229 2.2361 2.2361
1.6146 1.6146 1.0379 1.0379 1.1747 1.1747 1.1866 1.0290 1.0290 1.0053
1.0053 0.9271 0.9271 0.8204 0.8204 0.6656 0.6656 0.7258 0.7258 0.4994
0.4994 0.6312 0.4851 0.4851 0.5449 0.5449 0.4010 0.4699 0.4699 0.3005
0.2971 0.2971 0.3586 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.45778162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28132414
PAW double counting = 18890.08026658 -18745.62378283
entropy T*S EENTRO = 0.05774271
eigenvalues EBANDS = -2145.30404498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65862046 eV
energy without entropy = -383.71636318 energy(sigma->0) = -383.67786803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6044569E-03 (-0.3914431E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1582032 magnetization
Broyden mixing:
rms(total) = 0.31583E-01 rms(broyden)= 0.31581E-01
rms(prec ) = 0.32831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
7.1314 3.5685 3.5685 3.4862 2.6804 2.6804 2.8247 2.8247 1.9042 1.9042
1.4144 1.4144 1.4171 0.4102 0.8446 0.8446 1.0389 1.0389 0.8309 0.8309
0.8827 0.8827 0.3807 0.3807 0.7937 0.6772 0.6772 0.6504 0.4904 0.4904
0.5405 0.5405 0.5116 0.5116 0.4689 0.2433 0.2907 0.2907 0.3627 0.3341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.34478244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27787129
PAW double counting = 18885.89154026 -18741.43409988
entropy T*S EENTRO = 0.05922673
eigenvalues EBANDS = -2145.41663641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65922492 eV
energy without entropy = -383.71845165 energy(sigma->0) = -383.67896716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) : 0.3063122E-03 (-0.2479031E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1581891 magnetization
Broyden mixing:
rms(total) = 0.28572E-01 rms(broyden)= 0.28572E-01
rms(prec ) = 0.29810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
7.0892 3.5400 3.3163 3.3163 2.8947 2.8947 2.9983 2.9983 1.8207 1.8207
1.3561 1.3561 0.4985 1.2182 1.2182 1.2608 0.8343 0.8343 0.8359 0.8359
0.8913 0.8913 0.3508 0.3508 0.8152 0.6781 0.6781 0.6259 0.4582 0.4582
0.5474 0.5474 0.5525 0.5525 0.1618 0.4720 0.2008 0.3682 0.2824 0.2824
0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.29294729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27886952
PAW double counting = 18890.72157681 -18746.26434822
entropy T*S EENTRO = 0.05898013
eigenvalues EBANDS = -2145.46870510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65891861 eV
energy without entropy = -383.71789874 energy(sigma->0) = -383.67857865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) : 0.6962437E-04 (-0.3360275E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1581210 magnetization
Broyden mixing:
rms(total) = 0.28246E-01 rms(broyden)= 0.28246E-01
rms(prec ) = 0.29511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
7.0973 3.7374 3.7374 3.5891 3.1087 3.1087 3.0565 3.0565 1.8403 1.8403
1.3924 1.3924 0.8725 0.8725 1.2713 1.1878 1.1878 0.4215 0.4215 0.8632
0.8632 0.8830 0.8830 0.7959 0.6755 0.6755 0.3754 0.3754 0.6307 0.5676
0.5676 0.5555 0.5555 0.1734 0.3944 0.3944 0.4568 0.4568 0.2642 0.2642
0.2921 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.31511714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27881733
PAW double counting = 18892.05827198 -18747.60114295
entropy T*S EENTRO = 0.05946863
eigenvalues EBANDS = -2145.44680237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65884898 eV
energy without entropy = -383.71831762 energy(sigma->0) = -383.67867186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1694170E-03 (-0.6210499E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1581178 magnetization
Broyden mixing:
rms(total) = 0.28302E-01 rms(broyden)= 0.28301E-01
rms(prec ) = 0.29619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
7.0961 3.7038 3.7038 3.4816 3.4816 3.7584 2.5151 2.5151 1.5682 1.8716
1.8716 1.6466 1.6466 0.8610 0.8610 1.1674 1.1674 0.8563 0.8563 0.9920
0.8909 0.8909 0.3115 0.3115 0.4135 0.4135 0.7534 0.6815 0.6815 0.6537
0.6537 0.5416 0.5416 0.5594 0.5594 0.5811 0.2467 0.2853 0.3152 0.3152
0.3295 0.4528 0.4528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.39579179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27946771
PAW double counting = 18893.01730157 -18748.55980183
entropy T*S EENTRO = 0.06054567
eigenvalues EBANDS = -2145.36805643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65867957 eV
energy without entropy = -383.71922524 energy(sigma->0) = -383.67886146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.5507172E-03 (-0.3507062E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1580904 magnetization
Broyden mixing:
rms(total) = 0.27030E-01 rms(broyden)= 0.27029E-01
rms(prec ) = 0.28346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
7.0526 5.7116 5.7116 3.8394 3.4806 3.4806 2.4198 2.4198 2.0791 1.8492
1.8492 1.0000 1.0000 1.4329 1.1230 1.1230 0.2016 0.2537 0.2537 0.8637
0.8637 0.9275 0.9275 0.8505 0.8505 0.4480 0.4480 0.6719 0.6719 0.6729
0.6729 0.6655 0.6655 0.5561 0.5561 0.6218 0.3001 0.3001 0.2671 0.2671
0.3196 0.4687 0.4322 0.4243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.58146992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27801538
PAW double counting = 18896.55137981 -18752.09497840
entropy T*S EENTRO = 0.06162725
eigenvalues EBANDS = -2145.18035851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65812885 eV
energy without entropy = -383.71975610 energy(sigma->0) = -383.67867127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2279387E-04 (-0.1456583E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1579160 magnetization
Broyden mixing:
rms(total) = 0.25788E-01 rms(broyden)= 0.25788E-01
rms(prec ) = 0.27052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
5.2398 5.2398 5.1631 3.7127 3.2687 3.2687 2.7905 2.7905 1.8952 1.8952
1.4565 1.4565 1.0088 1.0088 0.3235 1.1173 1.1173 0.3052 0.3052 0.8230
0.8230 0.7358 0.7358 0.6096 0.6096 0.0335 0.6502 0.6502 0.2867 0.2867
0.6232 0.1963 0.2476 0.2476 0.3985 0.3985 0.5199 0.5199 0.4462 0.4462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.60052975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27798805
PAW double counting = 18896.78123952 -18752.32514102
entropy T*S EENTRO = 0.06133969
eigenvalues EBANDS = -2145.16065809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65810606 eV
energy without entropy = -383.71944575 energy(sigma->0) = -383.67855262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.8158257E-03 (-0.4694306E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1579292 magnetization
Broyden mixing:
rms(total) = 0.22481E-01 rms(broyden)= 0.22480E-01
rms(prec ) = 0.23673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3299
5.2387 5.2387 5.2292 3.7104 3.4013 3.4013 2.7735 2.7735 1.9283 1.9283
1.6624 1.0049 1.0049 1.3302 1.1014 1.1014 0.3686 0.3686 0.0614 0.8342
0.8342 0.7846 0.7846 0.3809 0.3809 0.6551 0.6551 0.0473 0.6603 0.6603
0.6041 0.6041 0.2588 0.2588 0.2088 0.2560 0.2560 0.4279 0.4279 0.4602
0.4602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.58076093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27650792
PAW double counting = 18902.61982669 -18758.16369077
entropy T*S EENTRO = 0.06261780
eigenvalues EBANDS = -2145.17944647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65729023 eV
energy without entropy = -383.71990803 energy(sigma->0) = -383.67816283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 307
total energy-change (2. order) :-0.4019194E-04 (-0.1746814E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1577209 magnetization
Broyden mixing:
rms(total) = 0.21359E-01 rms(broyden)= 0.21358E-01
rms(prec ) = 0.22627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
5.4096 5.4096 5.2697 3.7405 3.3469 3.3469 2.7742 2.7742 1.9506 1.9506
1.6698 0.9638 0.9638 1.3075 1.1047 1.1047 0.5315 0.5315 0.8538 0.8538
0.7868 0.7868 0.2628 0.2628 0.6805 0.6805 0.0265 0.6553 0.6553 0.6079
0.6079 0.0942 0.0942 0.2693 0.2693 0.4163 0.4163 0.4651 0.4651 0.2021
0.3377 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.52127134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27653249
PAW double counting = 18904.37491831 -18759.91898735
entropy T*S EENTRO = 0.06293137
eigenvalues EBANDS = -2145.23910945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65733042 eV
energy without entropy = -383.72026180 energy(sigma->0) = -383.67830755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.9644785E-04 (-0.2426858E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1576898 magnetization
Broyden mixing:
rms(total) = 0.21593E-01 rms(broyden)= 0.21593E-01
rms(prec ) = 0.22914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
5.9847 5.9847 5.3977 3.8020 3.3460 3.3460 2.7722 2.7722 1.8576 1.8576
1.1105 1.1105 1.5820 0.9163 0.9163 1.2677 1.0795 1.0795 0.3288 0.3288
0.8684 0.8684 0.7742 0.7742 0.7005 0.7005 0.0009 0.0922 0.6388 0.6388
0.6295 0.6295 0.3868 0.3868 0.1883 0.2767 0.2767 0.2618 0.4593 0.4593
0.3248 0.4512 0.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.47224600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27657303
PAW double counting = 18904.08089586 -18759.62496694
entropy T*S EENTRO = 0.06294816
eigenvalues EBANDS = -2145.28828652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65742687 eV
energy without entropy = -383.72037503 energy(sigma->0) = -383.67840959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 379
total energy-change (2. order) :-0.5036621E-03 (-0.3527276E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1577571 magnetization
Broyden mixing:
rms(total) = 0.22851E-01 rms(broyden)= 0.22850E-01
rms(prec ) = 0.24426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
5.7058 5.7058 5.3921 3.8599 3.3439 3.3439 2.6828 2.6828 1.4939 1.4939
1.8445 1.8445 1.5785 1.0287 1.0287 1.3302 1.0936 1.0936 0.3303 0.3303
0.8762 0.8762 0.6434 0.6434 0.7601 0.7601 0.0055 0.6887 0.6887 0.0511
0.3812 0.3812 0.6290 0.6290 0.4130 0.4130 0.2131 0.2131 0.3781 0.3781
0.2626 0.4193 0.4193 0.4775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.21762543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27532194
PAW double counting = 18906.34958095 -18761.89333494
entropy T*S EENTRO = 0.06370567
eigenvalues EBANDS = -2145.54323426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65793053 eV
energy without entropy = -383.72163620 energy(sigma->0) = -383.67916575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.2096809E-03 (-0.2102173E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1577991 magnetization
Broyden mixing:
rms(total) = 0.24009E-01 rms(broyden)= 0.24009E-01
rms(prec ) = 0.25630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
4.8019 4.8019 3.1980 3.1980 2.7669 2.0524 2.0524 2.0416 2.0416 0.6948
1.0539 1.0539 1.1976 1.1976 1.2210 1.2210 1.0668 0.9425 0.9425 0.7432
0.7432 0.7895 0.7895 0.2644 0.2644 0.6209 0.6209 0.0336 0.6246 0.5093
0.5093 0.2960 0.2960 0.3494 0.3494 0.1804 0.2286 0.2286 0.3179 0.3347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.23219815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27494334
PAW double counting = 18906.00368736 -18761.54740745
entropy T*S EENTRO = 0.06453554
eigenvalues EBANDS = -2145.52893703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65772085 eV
energy without entropy = -383.72225639 energy(sigma->0) = -383.67923270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 283
total energy-change (2. order) : 0.3997519E-03 (-0.1667580E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1579099 magnetization
Broyden mixing:
rms(total) = 0.23044E-01 rms(broyden)= 0.23044E-01
rms(prec ) = 0.24507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1412
4.5108 4.5108 3.1975 3.1975 2.8839 1.9122 1.9122 2.1611 2.1611 0.9273
0.9148 0.9148 1.2342 1.2342 1.1194 1.1194 0.2391 0.9758 0.9758 1.0653
0.9901 0.7230 0.7230 0.8784 0.2163 0.2163 0.6370 0.6370 0.3741 0.3741
0.4826 0.4826 0.5145 0.1816 0.3381 0.3381 0.2364 0.2976 0.2976 0.3666
0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.67225272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27933169
PAW double counting = 18904.72957791 -18760.27272857
entropy T*S EENTRO = 0.06376797
eigenvalues EBANDS = -2145.09267291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65732110 eV
energy without entropy = -383.72108907 energy(sigma->0) = -383.67857709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 283
total energy-change (2. order) : 0.8340313E-04 (-0.1557118E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1577789 magnetization
Broyden mixing:
rms(total) = 0.21403E-01 rms(broyden)= 0.21403E-01
rms(prec ) = 0.22817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1096
4.1103 4.1103 3.2107 3.2107 2.9112 2.3271 2.3271 1.7727 1.7727 0.7767
0.7767 1.1876 1.1876 1.2115 1.2115 1.0886 1.0886 1.0747 1.0747 1.0765
0.3503 0.3503 0.7455 0.7455 0.1433 0.1433 0.3383 0.3383 0.6595 0.6595
0.1287 0.5657 0.5657 0.5218 0.5218 0.5518 0.3386 0.3386 0.2219 0.2704
0.2704 0.3276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.54604720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27848907
PAW double counting = 18905.92169372 -18761.46519341
entropy T*S EENTRO = 0.06362687
eigenvalues EBANDS = -2145.21746227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65723770 eV
energy without entropy = -383.72086456 energy(sigma->0) = -383.67844665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.2727225E-04 (-0.1560707E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1577663 magnetization
Broyden mixing:
rms(total) = 0.21263E-01 rms(broyden)= 0.21263E-01
rms(prec ) = 0.22670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1465
4.3622 4.3622 3.3364 3.3364 2.7852 2.2761 2.2761 1.7337 1.7337 1.4945
1.4945 0.8932 0.8932 0.5736 0.4808 1.3032 1.3032 1.1774 1.1040 1.1040
1.0610 1.0610 0.7642 0.7642 0.2174 0.2174 0.6925 0.6925 0.5767 0.5767
0.5866 0.5866 0.5260 0.4551 0.3187 0.3187 0.1556 0.3396 0.3396 0.2383
0.2383 0.2222 0.3272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.53492887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27831654
PAW double counting = 18905.84410597 -18761.38775432
entropy T*S EENTRO = 0.06354246
eigenvalues EBANDS = -2145.22820229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65726497 eV
energy without entropy = -383.72080743 energy(sigma->0) = -383.67844579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 211
total energy-change (2. order) :-0.1470702E-03 (-0.1708021E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1577146 magnetization
Broyden mixing:
rms(total) = 0.21544E-01 rms(broyden)= 0.21544E-01
rms(prec ) = 0.22995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1835
4.8335 4.8335 3.1324 3.1324 2.2991 2.2991 1.9027 1.9027 1.2875 2.2187
2.2187 1.6836 0.9830 0.9830 1.2756 1.2756 1.1422 1.1422 1.1913 0.9187
0.9187 0.9841 0.9841 0.7403 0.7403 0.2017 0.2017 0.2111 0.2111 0.6488
0.6488 0.5852 0.5852 0.6020 0.1078 0.3555 0.3555 0.1604 0.4576 0.4576
0.3276 0.3276 0.3459 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.39127434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27756506
PAW double counting = 18905.44959213 -18760.99341265
entropy T*S EENTRO = 0.06352594
eigenvalues EBANDS = -2145.37106372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65741204 eV
energy without entropy = -383.72093798 energy(sigma->0) = -383.67858735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) : 0.9717744E-04 (-0.4908881E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1577637 magnetization
Broyden mixing:
rms(total) = 0.21165E-01 rms(broyden)= 0.21164E-01
rms(prec ) = 0.22486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
3.2105 3.2105 2.6518 3.0837 3.0837 2.2268 2.2268 2.2637 2.2637 2.1368
1.2525 1.2525 0.9454 0.9454 1.0407 1.0407 1.1149 1.1149 0.8702 0.8702
0.2361 0.2361 0.8042 0.6767 0.6767 0.5979 0.5979 0.7078 0.3570 0.3570
0.3022 0.3022 0.1272 0.1971 0.2565 0.2565 0.5814 0.5218 0.4199 0.4199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.63085994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27870833
PAW double counting = 18904.87183188 -18760.41560638
entropy T*S EENTRO = 0.06306961
eigenvalues EBANDS = -2145.13211389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65731486 eV
energy without entropy = -383.72038447 energy(sigma->0) = -383.67833806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.6673154E-03 (-0.1566125E-03)
number of electron 183.9999993 magnetization
augmentation part 6.1576296 magnetization
Broyden mixing:
rms(total) = 0.15467E-01 rms(broyden)= 0.15464E-01
rms(prec ) = 0.16357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
4.1464 3.6689 3.0244 3.0244 2.6329 2.4270 2.4270 2.1639 2.1639 1.9310
1.2643 1.2643 1.2625 1.2625 1.2111 1.2111 0.8379 0.8379 0.8782 0.8782
0.2138 0.2138 0.8096 0.6536 0.6536 0.7269 0.6074 0.6074 0.3417 0.3417
0.1072 0.5815 0.5066 0.5066 0.3045 0.3045 0.1896 0.2563 0.2563 0.4724
0.3440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.99627423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28515738
PAW double counting = 18923.90491749 -18779.44731325
entropy T*S EENTRO = 0.06293134
eigenvalues EBANDS = -2144.77372180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65664755 eV
energy without entropy = -383.71957888 energy(sigma->0) = -383.67762466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7093743E-03 (-0.5906882E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1575680 magnetization
Broyden mixing:
rms(total) = 0.15113E-01 rms(broyden)= 0.15109E-01
rms(prec ) = 0.16120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
4.5962 3.7258 3.7258 2.8452 2.8452 2.6100 2.3547 2.3547 2.2950 1.8563
1.5534 1.1421 1.1421 1.2736 1.2736 0.8654 0.8654 1.1127 0.9239 0.9239
0.9390 0.2729 0.2729 0.6951 0.6951 0.5880 0.5880 0.6536 0.6536 0.2830
0.2830 0.5561 0.5561 0.1331 0.3252 0.3252 0.1889 0.2818 0.2818 0.4462
0.4462 0.3943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22302.02846534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28808043
PAW double counting = 18922.66999088 -18778.21198810
entropy T*S EENTRO = 0.06093113
eigenvalues EBANDS = -2144.74356146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65735692 eV
energy without entropy = -383.71828805 energy(sigma->0) = -383.67766730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4614994E-03 (-0.8488789E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1573761 magnetization
Broyden mixing:
rms(total) = 0.13086E-01 rms(broyden)= 0.13081E-01
rms(prec ) = 0.13490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2339
7.1553 3.8612 3.8612 2.7109 2.7109 2.5820 2.2966 2.2966 2.2962 1.6435
1.5028 1.4143 1.4143 1.0588 1.0588 0.9335 0.9335 1.0283 1.0283 1.0286
0.3111 0.3111 0.7649 0.7649 0.7383 0.7383 0.5088 0.5088 0.5997 0.5997
0.2857 0.2857 0.3374 0.3374 0.1469 0.1469 0.1956 0.5424 0.5424 0.2917
0.3742 0.3742 0.5366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22302.45049697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28768251
PAW double counting = 18922.69041484 -18778.23180695
entropy T*S EENTRO = 0.06005064
eigenvalues EBANDS = -2144.32131802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65781842 eV
energy without entropy = -383.71786906 energy(sigma->0) = -383.67783530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.2471025E-03 (-0.7902140E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1569969 magnetization
Broyden mixing:
rms(total) = 0.10269E-01 rms(broyden)= 0.10256E-01
rms(prec ) = 0.10410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
7.0843 3.8448 3.8448 2.7205 2.7205 2.5933 2.3128 2.2595 2.2595 1.6703
1.6703 1.6533 1.6533 1.0824 1.0824 0.9234 0.9234 1.0145 0.9227 0.9227
0.3000 0.3000 0.6294 0.6294 0.0316 0.2473 0.2473 0.7253 0.7253 0.4682
0.4682 0.7226 0.7226 0.3613 0.3613 0.5282 0.5282 0.5376 0.5376 0.1967
0.2436 0.2832 0.3692 0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22302.67534117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28935436
PAW double counting = 18923.59541962 -18779.13791389
entropy T*S EENTRO = 0.05770143
eigenvalues EBANDS = -2144.09494142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65806552 eV
energy without entropy = -383.71576696 energy(sigma->0) = -383.67729933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6708560E-04 (-0.2716552E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1569242 magnetization
Broyden mixing:
rms(total) = 0.95546E-02 rms(broyden)= 0.95539E-02
rms(prec ) = 0.97118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
7.8296 3.3666 3.3666 1.9254 1.9254 2.4924 2.4924 2.0475 1.6479 1.6479
1.4346 1.2444 1.2444 1.2581 0.8516 0.8516 0.8850 0.8850 0.7015 0.7015
0.1546 0.1546 0.4009 0.4009 0.7708 0.6000 0.6000 0.6215 0.6215 0.3393
0.3393 0.4702 0.4702 0.2300 0.2300 0.1856 0.1856 0.4792 0.2741 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22302.66615867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28948183
PAW double counting = 18923.70715064 -18779.24989706
entropy T*S EENTRO = 0.05759406
eigenvalues EBANDS = -2144.10395895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65813261 eV
energy without entropy = -383.71572666 energy(sigma->0) = -383.67733063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1761212E-03 (-0.1266482E-03)
number of electron 183.9999993 magnetization
augmentation part 6.1565736 magnetization
Broyden mixing:
rms(total) = 0.12861E-01 rms(broyden)= 0.12849E-01
rms(prec ) = 0.13715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
8.4552 3.2671 3.2671 1.6431 1.6431 2.4716 2.4045 2.0258 2.0258 1.4164
1.3558 1.3558 1.2754 1.2754 0.8245 0.8245 0.5933 0.5933 0.1557 0.8540
0.8540 0.7582 0.7582 0.8397 0.7629 0.2982 0.2982 0.5728 0.5728 0.0835
0.2642 0.2642 0.5730 0.4892 0.4892 0.4797 0.2183 0.2183 0.2090 0.2369
0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22302.83750373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28982196
PAW double counting = 18924.41377085 -18779.95664577
entropy T*S EENTRO = 0.05750141
eigenvalues EBANDS = -2143.93290899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65830873 eV
energy without entropy = -383.71581014 energy(sigma->0) = -383.67747586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.4842724E-03 (-0.7880196E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1562017 magnetization
Broyden mixing:
rms(total) = 0.19047E-01 rms(broyden)= 0.19036E-01
rms(prec ) = 0.20851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
8.3738 3.3046 3.3046 2.0287 2.0287 2.4929 2.3213 2.1270 2.0019 1.3334
1.3334 1.4130 1.3148 1.3148 0.9392 0.9392 0.8324 0.8324 0.5683 0.5683
0.1728 0.1728 0.7497 0.7497 0.7813 0.7813 0.0775 0.0775 0.2935 0.2935
0.2585 0.2585 0.6552 0.5467 0.5467 0.5385 0.5385 0.4799 0.3792 0.3792
0.2383 0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22303.05660019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29001662
PAW double counting = 18924.66412098 -18780.20693560
entropy T*S EENTRO = 0.05671452
eigenvalues EBANDS = -2143.71376487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65879300 eV
energy without entropy = -383.71550753 energy(sigma->0) = -383.67769784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.3053787E-03 (-0.2037304E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1562590 magnetization
Broyden mixing:
rms(total) = 0.16210E-01 rms(broyden)= 0.16210E-01
rms(prec ) = 0.17596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2002
8.5682 2.9413 2.9413 3.3179 3.3179 2.4666 2.3176 2.1518 2.0975 1.3452
1.3452 1.3746 1.3082 1.3082 1.0122 1.0122 0.6856 0.6856 0.8710 0.8710
0.7860 0.7860 0.6940 0.6940 0.5313 0.5313 0.0272 0.6046 0.6046 0.2972
0.2972 0.0661 0.2548 0.2548 0.1731 0.1731 0.6145 0.4840 0.4840 0.4884
0.2673 0.1809 0.3755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22303.00298332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29009693
PAW double counting = 18924.45186412 -18779.99473584
entropy T*S EENTRO = 0.05684725
eigenvalues EBANDS = -2143.76723231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65848762 eV
energy without entropy = -383.71533487 energy(sigma->0) = -383.67743671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) : 0.4918288E-04 (-0.3676643E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1563639 magnetization
Broyden mixing:
rms(total) = 0.14979E-01 rms(broyden)= 0.14979E-01
rms(prec ) = 0.16173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1462
8.1352 3.4020 3.4020 2.0421 2.0421 2.4604 2.2309 2.2309 2.1109 0.8414
0.8414 1.4098 1.4098 1.3054 1.3054 1.2400 1.0013 1.0013 0.2586 0.8584
0.8584 0.1393 0.2945 0.2945 0.7782 0.7782 0.6842 0.6842 0.5271 0.5271
0.6453 0.6068 0.6068 0.4870 0.4870 0.2908 0.2908 0.2285 0.2285 0.1786
0.1786 0.4885 0.2669 0.3546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22302.97617055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29003800
PAW double counting = 18924.29924450 -18779.84206188
entropy T*S EENTRO = 0.05699458
eigenvalues EBANDS = -2143.79413863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65843844 eV
energy without entropy = -383.71543302 energy(sigma->0) = -383.67743663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) : 0.1485145E-03 (-0.3295896E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1565772 magnetization
Broyden mixing:
rms(total) = 0.11729E-01 rms(broyden)= 0.11724E-01
rms(prec ) = 0.12369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
9.7049 2.6678 2.5505 2.5505 2.3222 2.3222 2.0513 1.6041 1.6041 1.5480
1.4116 1.4116 1.4297 1.1026 1.1026 0.1890 0.1890 0.7067 0.7067 0.7376
0.7376 0.6411 0.6411 0.7651 0.7651 0.3048 0.3048 0.6791 0.6791 0.5597
0.5597 0.2383 0.2383 0.4168 0.4168 0.2189 0.2189 0.1894 0.3784 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22302.91194906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29037981
PAW double counting = 18923.69399470 -18779.23675796
entropy T*S EENTRO = 0.05730270
eigenvalues EBANDS = -2143.85891565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65828992 eV
energy without entropy = -383.71559263 energy(sigma->0) = -383.67739083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.8585154E-03 (-0.1258311E-02)
number of electron 183.9999993 magnetization
augmentation part 6.1574066 magnetization
Broyden mixing:
rms(total) = 0.16581E-01 rms(broyden)= 0.16534E-01
rms(prec ) = 0.17848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
9.6351 2.6563 2.6563 2.6678 2.3577 2.3577 2.1742 1.6201 1.6201 1.4525
1.4525 1.4758 1.4758 1.0754 1.0754 0.8305 0.8305 0.1836 0.1836 0.7460
0.7460 0.7264 0.7264 0.4040 0.4040 0.7404 0.5323 0.5323 0.6101 0.6101
0.5180 0.5180 0.2264 0.2264 0.1158 0.3816 0.3816 0.2000 0.2377 0.2377
0.3272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.81458094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28609198
PAW double counting = 18919.94851849 -18775.49114181
entropy T*S EENTRO = 0.06082174
eigenvalues EBANDS = -2144.95651344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65914844 eV
energy without entropy = -383.71997018 energy(sigma->0) = -383.67942235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1384250E-03 (-0.1935411E-03)
number of electron 183.9999993 magnetization
augmentation part 6.1576528 magnetization
Broyden mixing:
rms(total) = 0.19318E-01 rms(broyden)= 0.19315E-01
rms(prec ) = 0.20709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
9.7270 2.6674 2.5779 2.5779 2.3143 2.3143 2.0607 1.8464 1.8464 1.5423
1.5423 1.3864 1.3864 1.1116 1.1116 0.8221 0.8221 0.2633 0.2633 0.8000
0.8000 0.7331 0.7331 0.7728 0.4065 0.4065 0.3155 0.3155 0.5498 0.5498
0.5989 0.5989 0.5471 0.5471 0.4348 0.3270 0.2166 0.2166 0.1376 0.2334
0.2064 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.79861416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28636913
PAW double counting = 18919.81614123 -18775.35892160
entropy T*S EENTRO = 0.06085003
eigenvalues EBANDS = -2144.97276703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65928687 eV
energy without entropy = -383.72013690 energy(sigma->0) = -383.67957021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) : 0.1579524E-03 (-0.5760009E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1576847 magnetization
Broyden mixing:
rms(total) = 0.18293E-01 rms(broyden)= 0.18293E-01
rms(prec ) = 0.19645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
9.8290 2.6836 2.5661 2.5661 2.5695 2.1437 2.0256 2.0256 1.5083 1.5083
1.3801 1.3801 1.4354 1.1053 1.1053 1.2660 1.2660 0.8747 0.8747 0.2150
0.2150 0.7462 0.7462 0.3466 0.3466 0.6197 0.6197 0.4689 0.4689 0.6748
0.5804 0.5804 0.5967 0.5967 0.1783 0.1783 0.1283 0.4451 0.4451 0.3334
0.2005 0.2424 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.81532360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28654159
PAW double counting = 18920.39102902 -18775.93457754
entropy T*S EENTRO = 0.06052166
eigenvalues EBANDS = -2144.95497558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65912891 eV
energy without entropy = -383.71965057 energy(sigma->0) = -383.67930280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1968527E-04 (-0.8679127E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1576152 magnetization
Broyden mixing:
rms(total) = 0.16849E-01 rms(broyden)= 0.16849E-01
rms(prec ) = 0.18173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
9.8146 2.6727 2.5324 2.5324 2.5287 2.2945 1.9956 1.9956 1.4809 1.4809
1.4826 1.4826 1.1404 1.1404 1.4375 1.1676 1.1676 0.9686 0.9686 0.1591
0.1591 0.3575 0.3575 0.7700 0.7700 0.5093 0.5093 0.6203 0.6203 0.6941
0.6941 0.5626 0.5626 0.5584 0.5584 0.2302 0.2302 0.3991 0.3991 0.1769
0.2974 0.2245 0.2245 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.77189809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28648591
PAW double counting = 18920.57128884 -18776.11555503
entropy T*S EENTRO = 0.05982712
eigenvalues EBANDS = -2144.99695289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65914860 eV
energy without entropy = -383.71897572 energy(sigma->0) = -383.67909097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) : 0.1091386E-03 (-0.3058513E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1576930 magnetization
Broyden mixing:
rms(total) = 0.16550E-01 rms(broyden)= 0.16550E-01
rms(prec ) = 0.17852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0556
3.3851 2.5413 2.5413 2.6903 2.5871 2.5871 1.5613 1.5613 1.8976 1.8976
1.3131 1.3131 1.5956 1.4688 1.0965 1.0965 0.7494 0.7494 0.8650 0.8650
0.1620 0.1620 0.5422 0.5422 0.7413 0.5323 0.5323 0.6047 0.6047 0.5981
0.3150 0.3150 0.4747 0.2708 0.2708 0.1480 0.1979 0.1979 0.3663 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.84900380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28666882
PAW double counting = 18921.00068853 -18776.54488402
entropy T*S EENTRO = 0.05982838
eigenvalues EBANDS = -2144.91999291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65903946 eV
energy without entropy = -383.71886784 energy(sigma->0) = -383.67898225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 339
total energy-change (2. order) : 0.4134799E-03 (-0.5283362E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1575648 magnetization
Broyden mixing:
rms(total) = 0.12251E-01 rms(broyden)= 0.12245E-01
rms(prec ) = 0.13389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0462
3.4570 2.5770 2.5770 2.6923 2.5456 2.5456 1.9276 1.9276 1.4637 1.4637
1.6407 1.4580 1.3066 1.3066 0.9718 0.9718 0.6554 0.6554 0.7201 0.7201
0.8698 0.8698 0.8617 0.8617 0.1626 0.1626 0.5801 0.5801 0.6033 0.4967
0.4967 0.2562 0.2562 0.3169 0.3169 0.1490 0.1974 0.1974 0.2858 0.3457
0.4423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.96522432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28929282
PAW double counting = 18922.99405292 -18778.54089714
entropy T*S EENTRO = 0.05736892
eigenvalues EBANDS = -2144.80087471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65862598 eV
energy without entropy = -383.71599490 energy(sigma->0) = -383.67774895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8651060E-04 (-0.3072041E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1574723 magnetization
Broyden mixing:
rms(total) = 0.11837E-01 rms(broyden)= 0.11837E-01
rms(prec ) = 0.12973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0220
2.9615 2.7738 2.4990 2.4990 2.5357 2.5357 1.9569 1.9569 1.4650 1.4650
1.5838 1.4657 1.2899 1.2899 0.8931 0.8931 1.0196 1.0196 0.1856 0.1856
0.8800 0.8800 0.8546 0.8546 0.6821 0.6821 0.1848 0.1848 0.2672 0.2672
0.1573 0.1573 0.5753 0.5753 0.5899 0.3243 0.3243 0.4929 0.4929 0.4029
0.2900 0.3289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.97779693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28944351
PAW double counting = 18923.36601156 -18778.91289121
entropy T*S EENTRO = 0.05720015
eigenvalues EBANDS = -2144.78833510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65871249 eV
energy without entropy = -383.71591264 energy(sigma->0) = -383.67777921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1235595E-04 (-0.7672361E-06)
number of electron 183.9999993 magnetization
augmentation part 6.1574471 magnetization
Broyden mixing:
rms(total) = 0.11760E-01 rms(broyden)= 0.11760E-01
rms(prec ) = 0.12893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0350
2.9405 2.7681 2.5226 2.5226 2.5102 2.5102 2.0155 2.0155 1.5016 1.5016
1.1818 1.1818 1.5707 1.5707 1.2757 1.2757 1.0839 1.0839 0.4683 0.4683
0.8798 0.8798 0.7960 0.7960 0.6434 0.6434 0.1321 0.1321 0.5921 0.5921
0.2749 0.2749 0.5854 0.5266 0.5266 0.4867 0.1372 0.1372 0.3227 0.3227
0.1911 0.3765 0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22301.98970888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28966172
PAW double counting = 18923.55268043 -18779.09955239
entropy T*S EENTRO = 0.05706634
eigenvalues EBANDS = -2144.77652759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65872485 eV
energy without entropy = -383.71579119 energy(sigma->0) = -383.67774696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.3116708E-04 (-0.9092102E-06)
number of electron 183.9999993 magnetization
augmentation part 6.1574527 magnetization
Broyden mixing:
rms(total) = 0.11476E-01 rms(broyden)= 0.11476E-01
rms(prec ) = 0.12579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0782
3.2528 2.8217 2.7389 2.6094 2.6094 2.3872 2.3872 2.1050 1.5027 1.5027
1.4988 1.4988 1.6406 1.6406 1.3956 1.0433 1.0433 0.9414 0.9414 0.9546
0.9546 0.6912 0.6912 0.7484 0.7484 0.1529 0.1529 0.8031 0.2788 0.2788
0.1352 0.1755 0.1755 0.2534 0.2534 0.6082 0.6082 0.2752 0.5237 0.5237
0.3715 0.5683 0.4773 0.4773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22302.03432353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28996199
PAW double counting = 18923.68482060 -18779.23163612
entropy T*S EENTRO = 0.05677413
eigenvalues EBANDS = -2144.73194628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65869368 eV
energy without entropy = -383.71546781 energy(sigma->0) = -383.67761839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3260137E-04 (-0.8275911E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1574613 magnetization
Broyden mixing:
rms(total) = 0.10958E-01 rms(broyden)= 0.10957E-01
rms(prec ) = 0.11979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0527
1.9775 2.6020 2.6020 2.6862 2.5818 1.9013 1.9013 2.2454 2.0183 2.0183
1.7189 1.3164 1.3164 1.3736 1.3736 1.0171 1.0171 0.7447 0.7447 0.8129
0.8129 0.1403 0.1403 0.6845 0.6845 0.7229 0.6416 0.6416 0.4298 0.4298
0.4916 0.4916 0.2896 0.2896 0.1048 0.1048 0.2066 0.2066 0.3541 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22302.08247497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28994640
PAW double counting = 18924.12008656 -18779.66664922
entropy T*S EENTRO = 0.05594233
eigenvalues EBANDS = -2144.68316771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65866108 eV
energy without entropy = -383.71460340 energy(sigma->0) = -383.67730852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8016640E-04 (-0.6325324E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1574972 magnetization
Broyden mixing:
rms(total) = 0.11178E-01 rms(broyden)= 0.11178E-01
rms(prec ) = 0.12231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0638
2.2256 2.8290 1.8626 1.8626 2.4607 2.4607 2.5698 2.3455 2.3455 2.0397
2.0397 1.3090 1.3090 1.3921 1.3921 0.9875 0.9875 0.7445 0.7445 0.8826
0.8826 0.7614 0.7614 0.7544 0.5174 0.5174 0.1410 0.1410 0.6067 0.6067
0.0845 0.0845 0.2731 0.2731 0.4985 0.4985 0.2004 0.2004 0.3518 0.3354
0.3354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22302.00438131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28802669
PAW double counting = 18923.75945217 -18779.30613000
entropy T*S EENTRO = 0.05608637
eigenvalues EBANDS = -2144.75945069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65874124 eV
energy without entropy = -383.71482761 energy(sigma->0) = -383.67743670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.3253891E-04 (-0.3718199E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1575281 magnetization
Broyden mixing:
rms(total) = 0.10526E-01 rms(broyden)= 0.10526E-01
rms(prec ) = 0.11493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0934
2.6487 2.0098 2.0098 2.8506 2.5190 2.5190 2.5206 2.3660 2.3660 2.1389
2.1389 1.3537 1.3537 1.5407 1.5407 0.7671 0.7671 0.9060 0.9060 0.9702
0.9702 0.8586 0.7759 0.7759 0.4141 0.4141 0.1409 0.1409 0.1619 0.1619
0.5277 0.5277 0.5925 0.5925 0.5375 0.5375 0.1372 0.2125 0.2125 0.3424
0.3424 0.3532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22302.07721752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28767274
PAW double counting = 18923.83656688 -18779.38341471
entropy T*S EENTRO = 0.05570722
eigenvalues EBANDS = -2144.68567885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65870871 eV
energy without entropy = -383.71441592 energy(sigma->0) = -383.67727778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.3315072E-04 (-0.2845060E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1574702 magnetization
Broyden mixing:
rms(total) = 0.89294E-02 rms(broyden)= 0.89281E-02
rms(prec ) = 0.96176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0925
2.7899 2.1786 2.1786 2.8519 2.8519 2.6430 2.4259 2.1975 2.1975 2.0482
2.0482 1.3839 1.3839 1.6876 1.5542 0.8572 0.8572 1.0286 1.0286 0.9650
0.9650 0.8484 0.7584 0.7584 0.1582 0.1582 0.0093 0.3191 0.3191 0.1179
0.1179 0.5902 0.5902 0.5292 0.5292 0.2254 0.2254 0.4522 0.4522 0.4990
0.4990 0.3486 0.3486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22302.26308309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28666543
PAW double counting = 18924.12604780 -18779.67323201
entropy T*S EENTRO = 0.05487250
eigenvalues EBANDS = -2144.49766803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65874186 eV
energy without entropy = -383.71361436 energy(sigma->0) = -383.67703269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.7585735E-04 (-0.2772304E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1574428 magnetization
Broyden mixing:
rms(total) = 0.78686E-02 rms(broyden)= 0.78673E-02
rms(prec ) = 0.83950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0936
3.2669 2.8514 2.8514 2.0997 2.0997 2.6423 2.4426 2.2379 2.2379 1.9590
1.9590 1.4175 1.4175 1.6580 1.5658 0.3198 0.8585 0.8585 1.0481 1.0481
0.9259 0.9259 0.1621 0.1621 0.8353 0.7848 0.7848 0.1689 0.1689 0.5171
0.5171 0.1061 0.5440 0.5440 0.5734 0.5734 0.1767 0.5538 0.5538 0.2786
0.2786 0.3494 0.3494 0.4444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22302.40045824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28685456
PAW double counting = 18924.20840898 -18779.75585462
entropy T*S EENTRO = 0.05431058
eigenvalues EBANDS = -2144.35973451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65881771 eV
energy without entropy = -383.71312829 energy(sigma->0) = -383.67692124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 307
total energy-change (2. order) :-0.1563609E-04 (-0.6648335E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1573851 magnetization
Broyden mixing:
rms(total) = 0.83364E-02 rms(broyden)= 0.83362E-02
rms(prec ) = 0.88766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0520
2.7395 2.7395 1.9597 1.9597 2.2086 2.2086 2.2694 2.2694 2.2119 2.0815
1.1638 1.1638 1.6940 1.1663 1.1663 1.1253 1.0985 1.0985 0.8401 0.8401
0.2136 0.2136 0.0781 0.8317 0.7699 0.1593 0.1593 0.5873 0.5873 0.4940
0.4940 0.5618 0.5618 0.5047 0.5047 0.1905 0.2181 0.2773 0.2773 0.3911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22302.37802872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28659926
PAW double counting = 18924.14661526 -18779.69394457
entropy T*S EENTRO = 0.05445813
eigenvalues EBANDS = -2144.38218824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65883335 eV
energy without entropy = -383.71329148 energy(sigma->0) = -383.67698606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 355
total energy-change (2. order) : 0.8501293E-04 (-0.3461472E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1574835 magnetization
Broyden mixing:
rms(total) = 0.10044E-01 rms(broyden)= 0.10042E-01
rms(prec ) = 0.10892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0395
1.6671 1.6671 2.5059 2.5059 2.3250 2.3250 2.4674 2.2247 2.2247 2.2109
0.9453 0.9453 1.6908 1.6908 1.1687 1.1687 0.3093 1.0847 1.0847 0.7690
0.7690 0.2110 0.2110 0.8086 0.8086 0.9095 0.1324 0.1324 0.5401 0.5401
0.1822 0.2079 0.2542 0.2542 0.4212 0.4212 0.4584 0.4584 0.6651 0.6262
0.6262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22302.13399474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28741984
PAW double counting = 18923.97547090 -18779.52227781
entropy T*S EENTRO = 0.05550353
eigenvalues EBANDS = -2144.62852559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65874834 eV
energy without entropy = -383.71425186 energy(sigma->0) = -383.67724951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 283
total energy-change (2. order) : 0.3672261E-05 (-0.1087660E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1574935 magnetization
Broyden mixing:
rms(total) = 0.95595E-02 rms(broyden)= 0.95593E-02
rms(prec ) = 0.10343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0395
2.8156 2.8156 1.7636 1.7636 2.2978 2.2978 2.3772 2.2931 2.0413 2.0413
0.7929 1.8836 1.6116 0.9760 0.9760 0.5421 0.5421 1.0093 1.0093 1.0177
1.0177 1.0342 1.0342 0.1696 0.1696 0.2737 0.2737 0.8586 0.0867 0.7505
0.5372 0.5372 0.5963 0.5963 0.6275 0.1845 0.2583 0.2583 0.3206 0.3206
0.4421 0.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22302.21357111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28781676
PAW double counting = 18924.58740032 -18780.13443219
entropy T*S EENTRO = 0.05531341
eigenvalues EBANDS = -2144.54892739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65874466 eV
energy without entropy = -383.71405808 energy(sigma->0) = -383.67718247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.5869102E-05 (-0.6313221E-06)
number of electron 183.9999993 magnetization
augmentation part 6.1574935 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15956.06594994
-Hartree energ DENC = -22302.23199540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28798373
PAW double counting = 18924.69564500 -18780.24278789
entropy T*S EENTRO = 0.05526272
eigenvalues EBANDS = -2144.53050250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65873880 eV
energy without entropy = -383.71400152 energy(sigma->0) = -383.67715970
--------------------------------------------------------------------------------------------------------
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 -57.1034 2 -57.1396 3 -57.2412 4 -58.0008 5 -57.9012
6 -58.3163 7 -92.7618 8 -92.8552 9 -93.1452 10 -92.9886
11 -92.9617 12 -93.6312 13 -93.8973 14 -93.4148 15 -93.0440
16 -93.1660 17 -79.0122 18 -79.6505 19 -79.8099 20 -79.4323
21 -80.1251 22 -80.1626 23 -80.8507 24 -80.5789 25 -72.1611
26 -72.3624 27 -72.5208 28 -72.1900 29 -72.6811 30 -72.4064
31 -41.2213 32 -41.1347 33 -43.1361 34 -40.9736 35 -40.9413
36 -40.9984 37 -41.0941 38 -41.0927 39 -41.0979 40 -44.1337
41 -43.6794 42 -39.8961 43 -39.8164 44 -39.9958 45 -39.9758
46 -39.8966 47 -39.9742 48 -43.0618 49 -43.0770 50 -43.1952
51 -43.2093 52 -42.1038 53 -42.0267 54 -44.0404 55 -41.6997
56 -41.6457 57 -41.7384 58 -42.1278 59 -42.0997 60 -42.0773
61 -45.1455 62 -44.9972 63 -40.1737 64 -40.1376 65 -40.1295
66 -40.0882 67 -40.1099 68 -40.1056 69 -43.4093 70 -43.3731
71 -43.1265 72 -43.1474
E-fermi : -5.3733 XC(G=0): -1.0701 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3729 2.00000
2 -24.8524 2.00000
3 -24.6280 2.00000
4 -24.3060 2.00000
5 -24.0794 2.00000
6 -23.8795 2.00000
7 -23.7041 2.00000
8 -23.2942 2.00000
9 -20.8392 2.00000
10 -20.6901 2.00000
11 -20.5565 2.00000
12 -20.5064 2.00000
13 -19.8231 2.00000
14 -19.7293 2.00000
15 -17.6116 2.00000
16 -17.1383 2.00000
17 -16.7361 2.00000
18 -16.6831 2.00000
19 -16.2194 2.00000
20 -15.8833 2.00000
21 -14.1661 2.00000
22 -13.7632 2.00000
23 -13.4737 2.00000
24 -13.0351 2.00000
25 -12.9274 2.00000
26 -12.9268 2.00000
27 -12.6821 2.00000
28 -12.6003 2.00000
29 -12.2083 2.00000
30 -12.1052 2.00000
31 -11.8120 2.00000
32 -11.6369 2.00000
33 -11.6169 2.00000
34 -11.5538 2.00000
35 -11.4784 2.00000
36 -11.4010 2.00000
37 -10.9303 2.00000
38 -10.5666 2.00000
39 -10.4571 2.00000
40 -10.3889 2.00000
41 -10.1818 2.00000
42 -10.0634 2.00000
43 -9.8666 2.00000
44 -9.7756 2.00000
45 -9.7622 2.00000
46 -9.7284 2.00000
47 -9.6336 2.00000
48 -9.5335 2.00000
49 -9.4981 2.00000
50 -9.4579 2.00000
51 -9.3103 2.00000
52 -9.2041 2.00000
53 -9.1527 2.00000
54 -9.0596 2.00000
55 -8.9698 2.00000
56 -8.8690 2.00000
57 -8.8345 2.00000
58 -8.7972 2.00000
59 -8.6710 2.00000
60 -8.5369 2.00000
61 -8.5317 2.00000
62 -8.4909 2.00000
63 -8.4066 2.00000
64 -8.2971 2.00000
65 -8.2273 2.00000
66 -8.1791 2.00000
67 -8.0205 2.00000
68 -7.8558 2.00000
69 -7.8205 2.00000
70 -7.7219 2.00000
71 -7.5779 2.00000
72 -7.5077 2.00000
73 -7.4528 2.00000
74 -7.4012 2.00000
75 -7.2765 2.00000
76 -7.2597 2.00000
77 -7.2216 2.00000
78 -7.1920 2.00000
79 -7.0442 2.00000
80 -6.8236 2.00000
81 -6.7128 2.00000
82 -6.5136 2.00000
83 -6.4597 2.00000
84 -6.3966 2.00000
85 -6.2836 2.00000
86 -6.2345 2.00000
87 -6.1543 2.00000
88 -5.7991 2.01031
89 -5.6089 2.07019
90 -5.5709 2.04760
91 -5.5483 2.01355
92 -5.4975 1.85834
93 -1.0813 -0.00000
94 -0.6229 -0.00000
95 -0.4450 -0.00000
96 -0.3834 -0.00000
97 -0.3452 -0.00000
98 -0.2179 -0.00000
99 -0.1286 -0.00000
100 0.1005 0.00000
101 0.1129 0.00000
102 0.1399 0.00000
103 0.1878 0.00000
104 0.2773 0.00000
105 0.3140 0.00000
106 0.3555 0.00000
107 0.4039 0.00000
108 0.4306 0.00000
109 0.4764 0.00000
110 0.5151 0.00000
111 0.5504 0.00000
112 0.5801 0.00000
113 0.6034 0.00000
114 0.6162 0.00000
115 0.6985 0.00000
116 0.7114 0.00000
117 0.7225 0.00000
118 0.7561 0.00000
119 0.7962 0.00000
120 0.8583 0.00000
121 0.8646 0.00000
122 0.8952 0.00000
123 0.9262 0.00000
124 0.9498 0.00000
125 0.9751 0.00000
126 0.9990 0.00000
127 1.0227 0.00000
128 1.0502 0.00000
129 1.0646 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.150 13.497 0.001 -0.003 -0.001 -0.002 0.010 0.005
13.497 17.946 0.001 -0.004 -0.002 -0.003 0.013 0.006
0.001 0.001 -4.291 -0.002 0.001 8.397 0.004 -0.002
-0.003 -0.004 -0.002 -4.286 -0.002 0.004 8.388 0.004
-0.001 -0.002 0.001 -0.002 -4.285 -0.002 0.004 8.386
-0.002 -0.003 8.397 0.004 -0.002 -18.566 -0.008 0.004
0.010 0.013 0.004 8.388 0.004 -0.008 -18.549 -0.007
0.005 0.006 -0.002 0.004 8.386 0.004 -0.007 -18.544
total augmentation occupancy for first ion, spin component: 1
7.252 -3.072 0.057 -0.175 -0.114 0.008 -0.027 -0.018
-3.072 1.327 -0.042 0.142 0.085 -0.004 0.015 0.010
0.057 -0.042 1.590 -0.004 0.002 0.139 0.005 -0.003
-0.175 0.142 -0.004 1.601 -0.011 0.005 0.129 0.003
-0.114 0.085 0.002 -0.011 1.596 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.000
-0.018 0.010 -0.003 0.003 0.126 -0.000 0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4761.11198 5444.91032 5750.03120 1830.81884 955.13339 -2177.85212
Hartree 6509.71454 7522.68695 8271.89090 1561.02550 783.65395 -1997.73500
E(xc) -723.05903 -723.84407 -725.04016 0.70879 0.40342 -0.18856
Local -13204.89688-14944.77328-16057.98995 -3364.98764 -1711.48840 4180.29859
n-local -65.17943 -63.04673 -66.61025 0.73175 0.54905 0.52085
augment 8.17342 9.79363 13.56208 -1.44034 -1.10525 -0.16117
Kinetic 2690.48128 2730.50247 2789.87600 -26.24022 -27.02606 -4.76754
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8913693 -11.0079602 -11.5174414 0.6166733 0.1200827 0.1150658
in kB -1.9388783 -1.9596338 -2.0503315 0.1097800 0.0213771 0.0204840
external PRESSURE = -1.9829479 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.114E+03 -.301E+02 0.113E+03 -.112E+03 0.295E+02 -.110E+03 -.149E+01 0.649E+00 -.312E+01 0.289E-02 0.389E-02 -.731E-01
-.220E+01 0.156E+03 -.750E+02 0.106E+01 -.153E+03 0.740E+02 0.109E+01 -.308E+01 0.915E+00 -.113E-01 -.913E-01 0.168E-01
0.237E+02 0.132E+03 0.259E+02 -.251E+02 -.129E+03 -.253E+02 0.130E+01 -.258E+01 -.516E+00 0.322E-01 -.251E-01 -.209E-01
-.182E+03 -.209E+02 0.540E+02 0.179E+03 0.212E+02 -.519E+02 0.297E+01 -.248E+00 -.215E+01 0.357E-02 0.266E-02 -.737E-03
-.109E+03 0.503E+02 -.175E+03 0.109E+03 -.494E+02 0.172E+03 0.726E+00 -.848E+00 0.273E+01 0.837E-02 -.241E-02 -.539E-04
-.123E+03 -.960E+02 -.137E+03 0.122E+03 0.954E+02 0.134E+03 0.912E+00 0.674E+00 0.267E+01 0.608E-02 0.329E-02 0.685E-03
0.330E+02 0.276E+02 -.486E+00 -.291E+02 -.287E+02 0.363E+00 -.351E+01 0.121E+01 0.205E+00 -.674E-01 -.434E-01 -.323E-01
0.708E+02 0.161E+02 0.470E+02 -.714E+02 -.190E+02 -.482E+02 0.399E+00 0.293E+01 0.121E+01 0.477E-01 0.781E-03 -.324E-01
0.172E+03 -.139E+03 -.220E+02 -.174E+03 0.141E+03 0.228E+02 0.248E+01 -.208E+01 -.978E+00 -.858E-01 -.735E-01 0.206E-01
0.608E+02 0.709E+02 -.137E+03 -.603E+02 -.719E+02 0.139E+03 -.407E+00 0.906E+00 -.225E+01 -.393E-01 0.175E-01 -.407E-01
0.884E+02 0.178E+03 0.136E+01 -.883E+02 -.181E+03 -.242E+01 -.992E-01 0.209E+01 0.105E+01 -.330E-01 0.354E-01 0.443E-02
-.126E+03 -.102E+02 -.469E+02 0.128E+03 0.116E+02 0.497E+02 -.201E+01 -.143E+01 -.287E+01 0.101E-01 -.274E-03 -.993E-03
-.128E+03 -.767E+02 -.327E+02 0.130E+03 0.752E+02 0.349E+02 -.213E+01 0.153E+01 -.226E+01 0.642E-02 0.408E-02 -.991E-03
-.150E+02 0.388E+02 0.190E+03 0.138E+02 -.400E+02 -.193E+03 0.130E+01 0.120E+01 0.343E+01 -.929E-02 -.207E-01 -.682E-02
0.310E+02 0.138E+03 -.675E+02 -.327E+02 -.139E+03 0.692E+02 0.169E+01 0.102E+01 -.177E+01 -.233E-01 -.367E-01 -.486E-01
-.144E+03 0.155E+03 -.508E+02 0.145E+03 -.156E+03 0.517E+02 -.173E+01 0.105E+01 -.984E+00 -.361E-01 -.194E-01 0.133E-01
0.896E+02 -.200E+03 -.276E+03 -.116E+03 0.207E+03 0.303E+03 0.265E+02 -.730E+01 -.266E+02 -.378E-01 0.408E-01 0.495E-01
0.171E+03 -.641E+02 0.662E+02 -.172E+03 0.624E+02 -.804E+02 0.870E+00 0.175E+01 0.143E+02 -.183E+00 -.713E-01 -.325E-02
0.442E+00 -.167E+03 -.228E+03 -.300E+02 0.167E+03 0.248E+03 0.295E+02 -.668E+00 -.201E+02 0.933E-01 0.237E-01 -.244E-01
0.140E+03 -.220E+03 0.262E+03 -.171E+03 0.238E+03 -.278E+03 0.309E+02 -.173E+02 0.162E+02 0.399E-01 0.187E-01 -.328E-01
0.681E+02 -.703E+02 0.129E+02 -.960E+02 0.476E+02 -.115E+02 0.279E+02 0.229E+02 -.137E+01 0.332E-01 0.403E-02 -.983E-02
-.129E+03 0.586E+02 0.962E+02 0.133E+03 -.605E+02 -.946E+02 -.406E+01 0.197E+01 -.151E+01 0.133E-02 -.964E-02 -.558E-02
0.968E+02 -.242E+03 0.315E+02 -.111E+03 0.212E+03 -.336E+02 0.143E+02 0.301E+02 0.215E+01 0.132E-01 0.778E-02 -.427E-02
-.221E+03 -.208E+03 0.189E+03 0.215E+03 0.197E+03 -.224E+03 0.614E+01 0.114E+02 0.358E+02 0.746E-02 0.671E-02 -.321E-02
0.130E+03 0.522E+02 -.530E+02 -.129E+03 -.532E+02 0.534E+02 -.747E+00 0.947E+00 -.435E+00 -.745E-01 -.205E-01 -.361E-03
0.143E+03 0.103E+03 0.161E+03 -.144E+03 -.118E+03 -.160E+03 0.120E+01 0.147E+02 -.154E+01 -.242E-01 -.213E-01 0.298E-01
0.192E+03 -.202E+02 -.108E+03 -.188E+03 0.112E+02 0.119E+03 -.413E+01 0.900E+01 -.113E+02 0.127E-01 -.195E-01 -.679E-02
-.684E+02 0.132E+03 0.340E+02 0.687E+02 -.133E+03 -.346E+02 -.185E+00 0.854E+00 0.608E+00 -.462E-01 -.281E-01 -.400E-02
-.252E+03 0.597E+02 0.564E+02 0.256E+03 -.711E+02 -.513E+02 -.325E+01 0.114E+02 -.515E+01 -.760E-02 0.377E-02 -.681E-02
0.693E+02 0.180E+03 0.806E+02 -.750E+02 -.184E+03 -.674E+02 0.573E+01 0.455E+01 -.131E+02 -.190E-01 -.230E-01 0.740E-02
0.408E+02 0.364E+02 0.704E+02 -.422E+02 -.398E+02 -.742E+02 0.147E+01 0.337E+01 0.376E+01 -.808E-02 -.126E-01 -.213E-01
0.536E+02 -.710E+02 0.390E+02 -.558E+02 0.755E+02 -.402E+02 0.226E+01 -.461E+01 0.125E+01 -.102E-01 0.158E-01 -.159E-01
-.590E+02 -.634E+02 -.347E+02 0.663E+02 0.665E+02 0.336E+02 -.737E+01 -.316E+01 0.103E+01 0.406E-01 0.223E-01 0.947E-03
0.145E+02 0.759E+02 0.287E+02 -.158E+02 -.797E+02 -.323E+02 0.127E+01 0.378E+01 0.357E+01 -.106E-01 -.234E-01 -.110E-01
0.194E+02 0.454E+02 -.701E+02 -.216E+02 -.468E+02 0.747E+02 0.229E+01 0.136E+01 -.467E+01 -.150E-01 -.178E-01 0.181E-01
-.503E+02 0.376E+02 -.327E+02 0.556E+02 -.378E+02 0.335E+02 -.531E+01 0.146E+00 -.771E+00 0.190E-01 -.147E-01 0.473E-02
-.359E+02 0.228E+02 0.622E+00 0.413E+02 -.218E+02 -.878E+00 -.537E+01 -.998E+00 0.264E+00 0.856E-02 -.366E-02 -.362E-02
0.266E+02 0.502E+02 0.630E+02 -.280E+02 -.526E+02 -.677E+02 0.137E+01 0.238E+01 0.463E+01 0.499E-02 -.783E-02 -.805E-02
0.694E+01 0.672E+02 -.423E+02 -.787E+01 -.708E+02 0.463E+02 0.884E+00 0.352E+01 -.402E+01 0.824E-02 -.882E-02 -.284E-02
-.790E+02 -.513E+02 -.481E+02 0.867E+02 0.538E+02 0.491E+02 -.779E+01 -.250E+01 -.941E+00 0.160E-01 0.466E-02 -.668E-03
-.588E+02 -.348E+02 0.569E+02 0.667E+02 0.352E+02 -.585E+02 -.797E+01 -.449E+00 0.156E+01 0.752E-02 0.159E-02 -.455E-02
0.263E+02 -.495E+02 -.380E+02 -.264E+02 0.514E+02 0.405E+02 0.445E-01 -.187E+01 -.245E+01 -.164E-01 -.108E-01 0.193E-02
0.540E+02 -.402E+02 0.319E+02 -.557E+02 0.414E+02 -.341E+02 0.178E+01 -.119E+01 0.224E+01 -.939E-02 -.115E-01 0.368E-02
0.226E+02 0.527E+02 -.278E+02 -.230E+02 -.557E+02 0.283E+02 0.419E+00 0.303E+01 -.497E+00 -.397E-02 0.104E-01 -.575E-02
-.693E+01 -.633E+01 -.515E+02 0.891E+01 0.753E+01 0.536E+02 -.198E+01 -.120E+01 -.208E+01 -.146E-01 -.373E-02 -.716E-02
-.121E+02 0.555E+02 -.194E+01 0.148E+02 -.570E+02 0.214E+01 -.267E+01 0.152E+01 -.186E+00 -.162E-01 0.333E-02 -.209E-02
0.479E+02 0.505E+02 -.463E+01 -.502E+02 -.523E+02 0.543E+01 0.229E+01 0.189E+01 -.800E+00 0.266E-02 0.101E-01 -.138E-02
-.307E+02 -.277E+01 0.687E+02 0.365E+02 0.476E+01 -.726E+02 -.576E+01 -.198E+01 0.390E+01 -.214E-01 -.895E-02 0.120E-01
0.882E+02 -.222E+02 0.491E+02 -.942E+02 0.254E+02 -.516E+02 0.597E+01 -.321E+01 0.241E+01 0.115E-01 -.100E-01 0.104E-01
0.335E+02 -.793E+02 -.321E+02 -.337E+02 0.864E+02 0.338E+02 0.166E+00 -.700E+01 -.170E+01 0.748E-03 -.272E-01 -.683E-02
0.931E+02 0.173E+02 0.231E+02 -.990E+02 -.193E+02 -.266E+02 0.596E+01 0.199E+01 0.347E+01 0.226E-01 0.453E-02 0.100E-01
-.979E+02 0.149E+02 -.740E+01 0.103E+03 -.167E+02 0.870E+01 -.480E+01 0.177E+01 -.130E+01 0.152E-02 0.571E-03 0.235E-03
-.366E+02 -.915E+01 0.831E+02 0.365E+02 0.919E+01 -.884E+02 0.588E-01 -.481E-01 0.529E+01 0.966E-03 0.614E-03 -.102E-02
0.124E+02 -.938E+02 0.104E+02 -.119E+02 0.102E+03 -.109E+02 -.357E+00 -.783E+01 0.576E+00 0.454E-02 0.235E-02 -.137E-02
-.779E+02 0.372E+02 -.384E+02 0.826E+02 -.399E+02 0.387E+02 -.468E+01 0.263E+01 -.244E+00 0.138E-02 -.803E-03 0.472E-03
0.168E+02 0.499E+02 -.567E+02 -.206E+02 -.534E+02 0.582E+02 0.383E+01 0.351E+01 -.153E+01 0.334E-02 -.155E-02 -.651E-04
-.243E+02 -.306E+02 -.770E+02 0.245E+02 0.345E+02 0.807E+02 -.129E+00 -.390E+01 -.367E+01 0.269E-02 -.178E-03 0.454E-03
-.147E+02 -.765E+02 -.408E+02 0.139E+02 0.816E+02 0.422E+02 0.760E+00 -.511E+01 -.140E+01 0.140E-02 0.111E-02 0.184E-03
-.861E+02 -.596E+01 -.329E+02 0.913E+02 0.485E+01 0.336E+02 -.522E+01 0.111E+01 -.752E+00 0.143E-02 0.634E-03 0.289E-03
0.131E+01 0.622E+01 -.705E+02 -.408E+01 -.918E+01 0.740E+02 0.277E+01 0.296E+01 -.356E+01 0.200E-02 0.766E-03 0.317E-03
0.414E+02 -.123E+03 0.819E+01 -.443E+02 0.130E+03 -.862E+01 0.288E+01 -.779E+01 0.429E+00 0.200E-02 0.192E-02 -.640E-03
-.816E+02 -.960E+02 -.180E+02 0.863E+02 0.102E+03 0.209E+02 -.468E+01 -.619E+01 -.298E+01 0.107E-02 0.964E-03 -.378E-03
0.340E+02 0.863E+01 0.469E+02 -.370E+02 -.866E+01 -.478E+02 0.297E+01 0.414E-01 0.902E+00 0.107E-02 -.666E-02 -.197E-02
-.321E+02 -.533E+01 0.642E+02 0.339E+02 0.600E+01 -.666E+02 -.182E+01 -.664E+00 0.241E+01 -.291E-02 -.145E-02 -.189E-02
-.134E+02 0.543E+02 -.348E+02 0.146E+02 -.564E+02 0.368E+02 -.118E+01 0.212E+01 -.191E+01 -.520E-02 -.964E-03 -.771E-02
0.319E+02 0.200E+02 -.225E+02 -.343E+02 -.184E+02 0.239E+02 0.233E+01 -.158E+01 -.138E+01 0.326E-02 -.917E-02 -.841E-02
-.375E+02 0.239E+02 -.495E+02 0.381E+02 -.236E+02 0.525E+02 -.565E+00 -.224E+00 -.301E+01 -.325E-02 -.241E-02 0.370E-02
-.324E+02 0.597E+02 0.879E+01 0.327E+02 -.627E+02 -.964E+01 -.264E+00 0.294E+01 0.849E+00 -.540E-02 -.523E-02 -.395E-03
-.751E+02 -.487E+02 -.251E+02 0.780E+02 0.544E+02 0.284E+02 -.289E+01 -.576E+01 -.327E+01 0.718E-02 0.141E-01 0.756E-02
-.473E+02 0.562E+01 0.875E+02 0.480E+02 -.525E+01 -.946E+02 -.689E+00 -.374E+00 0.718E+01 0.774E-03 0.677E-03 -.186E-01
0.590E+02 -.447E+01 0.616E+02 -.638E+02 0.774E+01 -.660E+02 0.478E+01 -.326E+01 0.428E+01 0.195E-01 -.166E-01 0.184E-01
-.317E+02 0.782E+02 0.508E+02 0.353E+02 -.833E+02 -.544E+02 -.366E+01 0.508E+01 0.354E+01 -.174E-01 0.198E-01 0.156E-01
-----------------------------------------------------------------------------------------------
-.103E+03 -.612E+02 0.648E+01 -.213E-12 -.853E-13 -.988E-12 0.104E+03 0.616E+02 -.622E+01 -.343E+00 -.423E+00 -.241E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.91416 11.22112 6.19279 -0.003924 -0.030702 0.051849
10.78326 8.98345 8.37403 -0.072155 0.049827 -0.042952
13.69880 9.82666 5.90722 -0.090455 0.024001 0.005500
18.81137 12.63200 5.25144 0.029389 0.040006 0.006023
17.84942 10.74326 7.53625 0.009575 0.002696 0.020440
19.18647 14.74327 7.55698 0.000223 0.006022 0.010976
10.21282 10.68750 7.85291 0.325999 0.062027 0.049849
12.76713 11.43485 6.12688 -0.117295 0.004294 0.009315
7.05100 10.73970 8.36810 0.257003 0.204166 -0.117209
5.78768 9.01638 10.48972 0.061022 -0.061217 0.115670
6.47839 7.82966 7.75433 0.046612 -0.111418 0.004141
17.52465 11.38245 5.81425 -0.040205 -0.031591 -0.048540
18.64264 14.40321 5.79930 -0.018708 -0.031802 -0.006348
17.34737 8.88653 3.71143 0.025233 -0.097746 0.000330
16.41619 6.19772 4.71291 -0.029639 -0.041952 -0.100572
19.36261 6.81548 4.73697 -0.052998 0.025726 -0.027615
10.60940 11.82346 8.99355 -0.022880 -0.038174 -0.043745
8.56854 10.65129 7.74823 -0.396571 -0.023624 0.054432
13.14932 12.13841 7.61183 0.021858 -0.013930 -0.028937
13.14793 12.47031 4.87901 -0.008497 -0.009864 0.031823
16.01789 12.10454 5.73159 0.092352 0.104134 0.005250
17.54152 10.09224 4.80525 0.003728 0.100669 0.069230
16.99581 14.69809 5.62623 0.014002 0.014052 0.006141
19.47672 15.38859 4.75182 -0.007573 0.009120 -0.010138
6.46261 9.18179 8.88027 -0.034005 -0.065162 -0.002356
6.29719 8.25353 6.09857 -0.051817 0.009744 -0.007831
4.27560 9.79594 10.79409 -0.030629 0.002399 -0.021150
17.72400 7.32245 4.35710 0.036839 0.051419 -0.004553
20.59338 7.73924 3.96942 0.020916 0.034830 -0.013437
15.69672 5.33344 3.40527 0.033674 0.051813 0.097719
10.61321 10.50612 5.40861 0.015551 0.004406 -0.013816
10.44478 12.18779 5.93800 0.022501 -0.004729 -0.005973
11.50515 12.19113 8.84918 -0.031344 -0.017622 -0.004983
10.52116 8.21221 7.63378 0.014644 -0.016907 0.016004
10.31114 8.70782 9.32940 0.006039 -0.015527 -0.000111
11.87278 8.95943 8.52331 0.005367 -0.008348 0.002422
14.77537 10.02386 5.86008 0.036826 -0.027604 0.004721
13.41074 9.34570 4.96184 -0.030948 -0.053382 -0.027450
13.51328 9.11931 6.72541 -0.042186 -0.057328 0.035305
14.07342 12.42557 7.70276 0.001648 -0.043016 0.006421
14.10829 12.50998 4.70995 -0.050474 -0.106391 -0.022417
7.00138 11.62757 9.57133 -0.005956 -0.021291 -0.015466
6.18702 11.30628 7.29258 -0.005014 -0.017396 0.008303
5.58749 7.55337 10.70604 0.004019 0.029378 -0.012678
6.73480 9.59926 11.48254 -0.011568 -0.004836 -0.030669
7.77802 7.09665 7.84125 -0.031060 0.025244 0.006024
5.35157 6.93352 8.15300 0.003880 0.029197 -0.006525
7.10646 8.54432 5.55699 0.033782 0.010168 -0.020557
5.45640 8.71907 5.76479 0.002025 0.006157 -0.004480
4.25246 10.78781 11.01908 0.002401 0.028425 0.007422
3.43462 9.52120 10.29066 -0.008513 -0.002356 -0.000550
19.81279 12.26582 5.53332 0.024067 -0.001787 -0.002821
18.78894 12.64842 4.14696 -0.005019 -0.003179 -0.008256
16.08774 13.08496 5.65972 0.120186 0.070672 0.024356
18.81300 10.21237 7.57655 -0.001830 -0.001783 0.010297
17.06661 10.03263 7.84124 -0.012576 0.006278 -0.004361
17.87740 11.55371 8.28036 -0.006623 0.002908 -0.001526
19.02859 15.79882 7.82997 -0.000258 -0.003103 -0.000581
20.25419 14.51536 7.69794 0.000598 -0.001173 -0.000944
18.61708 14.13233 8.27374 -0.000104 0.001594 -0.004976
16.68329 15.61577 5.58314 -0.006527 -0.012000 -0.000496
20.01223 16.10352 5.12802 0.001032 0.005727 -0.003382
15.92017 8.84639 3.28157 -0.029890 0.001320 -0.012831
18.22590 9.20622 2.55043 0.000284 0.005255 -0.006623
17.01482 5.18281 5.62748 0.007425 -0.018904 0.022830
15.31305 6.95697 5.35868 -0.027852 0.015636 0.019729
19.63962 6.93786 6.19893 0.006955 0.004978 0.016242
19.47489 5.38787 4.31484 0.011852 -0.007334 -0.001394
20.99019 8.55644 4.42424 -0.005198 -0.020504 -0.013263
20.68235 7.79951 2.95851 -0.006541 -0.001135 0.025547
15.03336 5.80060 2.79182 -0.021068 0.005079 -0.017652
16.22134 4.62580 2.89748 0.018386 -0.024550 -0.024149
-----------------------------------------------------------------------------------
total drift: -0.004515 -0.019810 0.010612
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.6587387951 eV
energy without entropy= -383.7140015186 energy(sigma->0) = -383.67715970
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.670 1.495 0.013 2.178
2 0.672 1.506 0.017 2.195
3 0.673 1.509 0.017 2.199
4 0.671 1.494 0.013 2.179
5 0.672 1.506 0.017 2.195
6 0.671 1.505 0.017 2.193
7 0.666 0.959 0.335 1.960
8 0.673 0.957 0.313 1.943
9 0.673 0.964 0.274 1.911
10 0.679 0.982 0.236 1.896
11 0.680 0.981 0.236 1.897
12 0.665 0.956 0.333 1.953
13 0.672 0.958 0.317 1.947
14 0.672 0.966 0.278 1.915
15 0.678 0.982 0.236 1.896
16 0.679 0.979 0.239 1.896
17 1.244 2.953 0.011 4.207
18 1.233 2.980 0.004 4.217
19 1.244 2.944 0.010 4.199
20 1.247 2.939 0.011 4.197
21 1.244 2.947 0.010 4.202
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.205
24 1.245 2.945 0.010 4.200
25 0.976 2.187 0.006 3.169
26 0.962 2.239 0.014 3.214
27 0.965 2.229 0.014 3.207
28 0.974 2.195 0.006 3.175
29 0.960 2.245 0.014 3.218
30 0.963 2.233 0.014 3.210
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.150 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 0.163 0.002 0.000 0.165
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.165
40 0.154 0.006 0.000 0.160
41 0.153 0.006 0.000 0.159
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.151 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 0.147 0.006 0.000 0.153
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.09 55.79 3.03 91.91
total amount of memory used by VASP MPI-rank0 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 508.313
User time (sec): 496.587
System time (sec): 11.727
Elapsed time (sec): 508.402
Maximum memory used (kb): 3112940.
Average memory used (kb): N/A
Minor page faults: 556740
Major page faults: 0
Voluntary context switches: 5788