./iterations/neb0_image05_iter21_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 01:35:33
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 0.366 0.566 0.413- 32 1.10 31 1.10 8 1.85 7 1.88
2 0.361 0.454 0.558- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.458 0.495 0.394- 37 1.10 39 1.10 38 1.10 8 1.88
4 0.625 0.627 0.350- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.593 0.532 0.503- 56 1.10 57 1.10 55 1.10 12 1.87
6 0.638 0.732 0.504- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.342 0.539 0.523- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.427 0.577 0.408- 20 1.66 19 1.69 1 1.85 3 1.88
9 0.237 0.542 0.557- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.218 0.396 0.516- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.583 0.564 0.388- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.545 0.305 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.643 0.336 0.316- 67 1.49 68 1.49 29 1.72 28 1.75
17 0.356 0.596 0.599- 33 0.98 7 1.66
18 0.288 0.538 0.516- 9 1.64 7 1.65
19 0.440 0.612 0.507- 40 0.97 8 1.69
20 0.440 0.629 0.325- 41 0.97 8 1.66
21 0.533 0.603 0.383- 54 0.98 12 1.67
22 0.583 0.500 0.321- 12 1.64 14 1.64
23 0.565 0.730 0.376- 61 0.97 13 1.68
24 0.647 0.765 0.317- 62 0.97 13 1.66
25 0.217 0.464 0.592- 9 1.74 10 1.75 11 1.76
26 0.212 0.418 0.406- 49 1.02 48 1.02 11 1.72
27 0.144 0.495 0.719- 51 1.02 50 1.02 10 1.73
28 0.589 0.361 0.291- 14 1.73 16 1.75 15 1.76
29 0.684 0.382 0.265- 69 1.02 70 1.02 16 1.72
30 0.521 0.262 0.227- 72 1.01 71 1.01 15 1.72
31 0.356 0.530 0.360- 1 1.10
32 0.350 0.614 0.395- 1 1.10
33 0.385 0.614 0.589- 17 0.98
34 0.353 0.416 0.509- 2 1.10
35 0.346 0.440 0.622- 2 1.10
36 0.398 0.453 0.568- 2 1.10
37 0.494 0.505 0.390- 3 1.10
38 0.448 0.471 0.330- 3 1.10
39 0.452 0.460 0.448- 3 1.10
40 0.471 0.625 0.513- 19 0.97
41 0.471 0.629 0.312- 20 0.97
42 0.235 0.586 0.638- 9 1.50
43 0.208 0.570 0.486- 9 1.49
44 0.188 0.383 0.713- 10 1.49
45 0.226 0.485 0.765- 10 1.49
46 0.261 0.360 0.522- 11 1.49
47 0.180 0.352 0.543- 11 1.49
48 0.239 0.432 0.370- 26 1.02
49 0.184 0.441 0.384- 26 1.02
50 0.144 0.544 0.734- 27 1.02
51 0.116 0.481 0.686- 27 1.02
52 0.659 0.608 0.369- 4 1.10
53 0.624 0.627 0.277- 4 1.10
54 0.536 0.651 0.378- 21 0.98
55 0.625 0.506 0.506- 5 1.10
56 0.567 0.497 0.523- 5 1.10
57 0.594 0.573 0.552- 5 1.10
58 0.632 0.785 0.522- 6 1.10
59 0.673 0.721 0.514- 6 1.10
60 0.619 0.702 0.552- 6 1.10
61 0.554 0.776 0.373- 23 0.97
62 0.665 0.800 0.342- 24 0.97
63 0.529 0.437 0.219- 14 1.49
64 0.606 0.455 0.170- 14 1.49
65 0.565 0.254 0.376- 15 1.49
66 0.508 0.343 0.358- 15 1.49
67 0.653 0.342 0.414- 16 1.49
68 0.647 0.264 0.288- 16 1.49
69 0.698 0.423 0.295- 29 1.02
70 0.687 0.385 0.198- 29 1.02
71 0.499 0.285 0.187- 30 1.01
72 0.539 0.226 0.194- 30 1.01
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)
0.365794330 0.565990870 0.412522640
0.361355030 0.454140510 0.557876300
0.457783570 0.495458740 0.393525390
0.625454120 0.626812820 0.350390980
0.593068120 0.532229280 0.502921000
0.637585450 0.732172720 0.504245490
0.342408180 0.539395200 0.523061840
0.427164170 0.576556570 0.408107860
0.237064440 0.542030800 0.557375270
0.194932870 0.455771660 0.698921550
0.217935530 0.396381690 0.516455610
0.582718180 0.564319090 0.387924860
0.619524500 0.715178350 0.387083660
0.576304060 0.439364340 0.247784650
0.545197070 0.304970740 0.314535280
0.643396160 0.335892310 0.316235830
0.355616780 0.596069070 0.599248110
0.287536260 0.537776840 0.516040630
0.440169850 0.611898770 0.506710930
0.439709050 0.628739970 0.325411340
0.533306930 0.602617420 0.382637690
0.582763130 0.499859130 0.320724000
0.564621120 0.730074620 0.375597350
0.647141270 0.764525410 0.317181680
0.217440590 0.464081920 0.591526490
0.211859710 0.417555510 0.406065640
0.144495630 0.494698740 0.719294980
0.588875690 0.361209020 0.290914970
0.684459260 0.382081470 0.265066660
0.521369710 0.261904100 0.227255390
0.355805240 0.530257300 0.360247520
0.350240440 0.614263070 0.395480430
0.385475790 0.614462930 0.589482510
0.352671560 0.415541900 0.508535430
0.345629810 0.440288980 0.621565970
0.397675960 0.452895630 0.567814860
0.493698690 0.505192750 0.390444500
0.448425910 0.471302020 0.330063560
0.451667690 0.459981340 0.448405670
0.471058240 0.625487080 0.513338060
0.471488620 0.628665590 0.312363890
0.235351570 0.586346190 0.637633190
0.208156490 0.570290930 0.485723120
0.188256970 0.382659710 0.713305260
0.226478710 0.484931350 0.765070080
0.261236560 0.359741250 0.522292180
0.180355770 0.351732470 0.543105910
0.238871880 0.432234340 0.370039340
0.183874070 0.440961720 0.383942470
0.143736550 0.544337420 0.734166690
0.116492100 0.480989780 0.685661250
0.658797250 0.608451470 0.369159460
0.624346410 0.627464240 0.276781180
0.536160440 0.651381770 0.378319990
0.625160830 0.505608980 0.505797930
0.566847120 0.496802460 0.523027390
0.593908070 0.572815600 0.552473360
0.632327590 0.784958410 0.522396900
0.673179720 0.720776040 0.513600440
0.618604210 0.701639120 0.552020440
0.554072590 0.775858010 0.372586460
0.665081850 0.800191790 0.342187700
0.528652940 0.437351070 0.219101630
0.605579980 0.455384450 0.170435460
0.565168610 0.254171640 0.375600190
0.508356530 0.342989040 0.357745940
0.652685140 0.342003250 0.413686250
0.647228590 0.264461860 0.288044090
0.697767030 0.422908250 0.295371020
0.687454930 0.385030580 0.197573920
0.499132980 0.284969230 0.186642850
0.538710170 0.226397570 0.193673060
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)
0.36579433 0.56599087 0.41252264
0.36135503 0.45414051 0.55787630
0.45778357 0.49545874 0.39352539
0.62545412 0.62681282 0.35039098
0.59306812 0.53222928 0.50292100
0.63758545 0.73217272 0.50424549
0.34240818 0.53939520 0.52306184
0.42716417 0.57655657 0.40810786
0.23706444 0.54203080 0.55737527
0.19493287 0.45577166 0.69892155
0.21793553 0.39638169 0.51645561
0.58271818 0.56431909 0.38792486
0.61952450 0.71517835 0.38708366
0.57630406 0.43936434 0.24778465
0.54519707 0.30497074 0.31453528
0.64339616 0.33589231 0.31623583
0.35561678 0.59606907 0.59924811
0.28753626 0.53777684 0.51604063
0.44016985 0.61189877 0.50671093
0.43970905 0.62873997 0.32541134
0.53330693 0.60261742 0.38263769
0.58276313 0.49985913 0.32072400
0.56462112 0.73007462 0.37559735
0.64714127 0.76452541 0.31718168
0.21744059 0.46408192 0.59152649
0.21185971 0.41755551 0.40606564
0.14449563 0.49469874 0.71929498
0.58887569 0.36120902 0.29091497
0.68445926 0.38208147 0.26506666
0.52136971 0.26190410 0.22725539
0.35580524 0.53025730 0.36024752
0.35024044 0.61426307 0.39548043
0.38547579 0.61446293 0.58948251
0.35267156 0.41554190 0.50853543
0.34562981 0.44028898 0.62156597
0.39767596 0.45289563 0.56781486
0.49369869 0.50519275 0.39044450
0.44842591 0.47130202 0.33006356
0.45166769 0.45998134 0.44840567
0.47105824 0.62548708 0.51333806
0.47148862 0.62866559 0.31236389
0.23535157 0.58634619 0.63763319
0.20815649 0.57029093 0.48572312
0.18825697 0.38265971 0.71330526
0.22647871 0.48493135 0.76507008
0.26123656 0.35974125 0.52229218
0.18035577 0.35173247 0.54310591
0.23887188 0.43223434 0.37003934
0.18387407 0.44096172 0.38394247
0.14373655 0.54433742 0.73416669
0.11649210 0.48098978 0.68566125
0.65879725 0.60845147 0.36915946
0.62434641 0.62746424 0.27678118
0.53616044 0.65138177 0.37831999
0.62516083 0.50560898 0.50579793
0.56684712 0.49680246 0.52302739
0.59390807 0.57281560 0.55247336
0.63232759 0.78495841 0.52239690
0.67317972 0.72077604 0.51360044
0.61860421 0.70163912 0.55202044
0.55407259 0.77585801 0.37258646
0.66508185 0.80019179 0.34218770
0.52865294 0.43735107 0.21910163
0.60557998 0.45538445 0.17043546
0.56516861 0.25417164 0.37560019
0.50835653 0.34298904 0.35774594
0.65268514 0.34200325 0.41368625
0.64722859 0.26446186 0.28804409
0.69776703 0.42290825 0.29537102
0.68745493 0.38503058 0.19757392
0.49913298 0.28496923 0.18664285
0.53871017 0.22639757 0.19367306
position of ions in cartesian coordinates (Angst):
10.97382990 11.31981740 6.18783960
10.84065090 9.08281020 8.36814450
13.73350710 9.90917480 5.90288085
18.76362360 12.53625640 5.25586470
17.79204360 10.64458560 7.54381500
19.12756350 14.64345440 7.56368235
10.27224540 10.78790400 7.84592760
12.81492510 11.53113140 6.12161790
7.11193320 10.84061600 8.36062905
5.84798610 9.11543320 10.48382325
6.53806590 7.92763380 7.74683415
17.48154540 11.28638180 5.81887290
18.58573500 14.30356700 5.80625490
17.28912180 8.78728680 3.71676975
16.35591210 6.09941480 4.71802920
19.30188480 6.71784620 4.74353745
10.66850340 11.92138140 8.98872165
8.62608780 10.75553680 7.74060945
13.20509550 12.23797540 7.60066395
13.19127150 12.57479940 4.88117010
15.99920790 12.05234840 5.73956535
17.48289390 9.99718260 4.81086000
16.93863360 14.60149240 5.63396025
19.41423810 15.29050820 4.75772520
6.52321770 9.28163840 8.87289735
6.35579130 8.35111020 6.09098460
4.33486890 9.89397480 10.78942470
17.66627070 7.22418040 4.36372455
20.53377780 7.64162940 3.97599990
15.64109130 5.23808200 3.40883085
10.67415720 10.60514600 5.40371280
10.50721320 12.28526140 5.93220645
11.56427370 12.28925860 8.84223765
10.58014680 8.31083800 7.62803145
10.36889430 8.80577960 9.32348955
11.93027880 9.05791260 8.51722290
14.81096070 10.10385500 5.85666750
13.45277730 9.42604040 4.95095340
13.55003070 9.19962680 6.72608505
14.13174720 12.50974160 7.70007090
14.14465860 12.57331180 4.68545835
7.06054710 11.72692380 9.56449785
6.24469470 11.40581860 7.28584680
5.64770910 7.65319420 10.69957890
6.79436130 9.69862700 11.47605120
7.83709680 7.19482500 7.83438270
5.41067310 7.03464940 8.14658865
7.16615640 8.64468680 5.55059010
5.51622210 8.81923440 5.75913705
4.31209650 10.88674840 11.01250035
3.49476300 9.61979560 10.28491875
19.76391750 12.16902940 5.53739190
18.73039230 12.54928480 4.15171770
16.08481320 13.02763540 5.67479985
18.75482490 10.11217960 7.58696895
17.00541360 9.93604920 7.84541085
17.81724210 11.45631200 8.28710040
18.96982770 15.69916820 7.83595350
20.19539160 14.41552080 7.70400660
18.55812630 14.03278240 8.28030660
16.62217770 15.51716020 5.58879690
19.95245550 16.00383580 5.13281550
15.85958820 8.74702140 3.28652445
18.16739940 9.10768900 2.55653190
16.95505830 5.08343280 5.63400285
15.25069590 6.85978080 5.36618910
19.58055420 6.84006500 6.20529375
19.41685770 5.28923720 4.32066135
20.93301090 8.45816500 4.43056530
20.62364790 7.70061160 2.96360880
14.97398940 5.69938460 2.79964275
16.16130510 4.52795140 2.90509590
--------------------------------------------------------------------------------------------------------
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 1508462. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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 2389
Maximum index for augmentation-charges 4254 (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) : 0.1512550E+04 (-0.4354047E+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 = 16143.05809526
-Hartree energ DENC = -21659.37020093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15986730
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04215285
eigenvalues EBANDS = -1041.18995235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1512.54991431 eV
energy without entropy = 1512.50776146 energy(sigma->0) = 1512.53586336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1259271E+04 (-0.1182014E+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 = 16143.05809526
-Hartree energ DENC = -21659.37020093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15986730
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04331459
eigenvalues EBANDS = -2300.46206350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.27896489 eV
energy without entropy = 253.23565031 energy(sigma->0) = 253.26452670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6079356E+03 (-0.6042016E+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 = 16143.05809526
-Hartree energ DENC = -21659.37020093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15986730
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02622114
eigenvalues EBANDS = -2908.38054210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.65660715 eV
energy without entropy = -354.68282829 energy(sigma->0) = -354.66534753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7839595E+02 (-0.7806271E+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 = 16143.05809526
-Hartree energ DENC = -21659.37020093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15986730
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03333784
eigenvalues EBANDS = -2986.78360699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.05255534 eV
energy without entropy = -433.08589318 energy(sigma->0) = -433.06366795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1862880E+01 (-0.1859395E+01)
number of electron 184.0000050 magnetization
augmentation part 8.2889734 magnetization
Broyden mixing:
rms(total) = 0.42598E+01 rms(broyden)= 0.42573E+01
rms(prec ) = 0.44192E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -21659.37020093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15986730
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03368508
eigenvalues EBANDS = -2988.64683453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91543564 eV
energy without entropy = -434.94912072 energy(sigma->0) = -434.92666400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4581064E+02 (-0.1483614E+02)
number of electron 184.0000041 magnetization
augmentation part 6.4106073 magnetization
Broyden mixing:
rms(total) = 0.20789E+01 rms(broyden)= 0.20782E+01
rms(prec ) = 0.21166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
1.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22084.43311459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.41653272
PAW double counting = 10129.62135658 -9984.12737683
entropy T*S EENTRO = 0.04313613
eigenvalues EBANDS = -2537.92513233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10479747 eV
energy without entropy = -389.14793360 energy(sigma->0) = -389.11917618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3472888E+01 (-0.1251770E+01)
number of electron 184.0000041 magnetization
augmentation part 6.1126773 magnetization
Broyden mixing:
rms(total) = 0.10356E+01 rms(broyden)= 0.10354E+01
rms(prec ) = 0.10602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
1.2925 1.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22225.25641061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.64241562
PAW double counting = 15057.04911197 -14912.30134795
entropy T*S EENTRO = 0.04579361
eigenvalues EBANDS = -2401.11127306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.63190957 eV
energy without entropy = -385.67770318 energy(sigma->0) = -385.64717411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1427197E+01 (-0.1901701E+00)
number of electron 184.0000041 magnetization
augmentation part 6.2110269 magnetization
Broyden mixing:
rms(total) = 0.41996E+00 rms(broyden)= 0.41991E+00
rms(prec ) = 0.43912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4879
2.3000 1.0818 1.0818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22297.18766329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.58985553
PAW double counting = 17271.27619669 -17126.74486331
entropy T*S EENTRO = 0.04840563
eigenvalues EBANDS = -2331.48644443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.20471233 eV
energy without entropy = -384.25311796 energy(sigma->0) = -384.22084754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5365050E+00 (-0.1221987E+00)
number of electron 184.0000041 magnetization
augmentation part 6.1787662 magnetization
Broyden mixing:
rms(total) = 0.10067E+00 rms(broyden)= 0.10055E+00
rms(prec ) = 0.11996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
2.3156 1.0980 0.9814 0.9814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22380.40520103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85444285
PAW double counting = 18962.19240563 -18817.97724342
entropy T*S EENTRO = 0.01999363
eigenvalues EBANDS = -2251.65240588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66820736 eV
energy without entropy = -383.68820100 energy(sigma->0) = -383.67487191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5488895E-01 (-0.9558616E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1695011 magnetization
Broyden mixing:
rms(total) = 0.78953E-01 rms(broyden)= 0.78901E-01
rms(prec ) = 0.95639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3146
2.2681 1.3069 0.9139 1.0421 1.0421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22397.79192797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29477742
PAW double counting = 19015.30651078 -18871.05273814
entropy T*S EENTRO = 0.02912261
eigenvalues EBANDS = -2234.69886397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61331841 eV
energy without entropy = -383.64244103 energy(sigma->0) = -383.62302595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.2272703E-01 (-0.1874939E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1702809 magnetization
Broyden mixing:
rms(total) = 0.92977E-01 rms(broyden)= 0.92689E-01
rms(prec ) = 0.10709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
2.1960 1.6427 1.0920 1.0920 0.8150 0.4154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22412.87188086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53339567
PAW double counting = 19000.71399919 -18856.39425613
entropy T*S EENTRO = 0.03439984
eigenvalues EBANDS = -2219.90604994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59059139 eV
energy without entropy = -383.62499123 energy(sigma->0) = -383.60205800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.2512140E-01 (-0.8466879E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1697202 magnetization
Broyden mixing:
rms(total) = 0.42469E-01 rms(broyden)= 0.42186E-01
rms(prec ) = 0.56762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
2.1895 2.1895 1.1229 1.1229 0.8036 0.7282 0.4143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22422.26844595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69994764
PAW double counting = 18997.00944053 -18852.66036435
entropy T*S EENTRO = 0.03915382
eigenvalues EBANDS = -2210.68500253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56546998 eV
energy without entropy = -383.60462380 energy(sigma->0) = -383.57852126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1217852E-01 (-0.1578087E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1678500 magnetization
Broyden mixing:
rms(total) = 0.35840E-01 rms(broyden)= 0.35809E-01
rms(prec ) = 0.46895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2319
2.3660 2.3660 1.0818 1.0818 0.9860 0.9860 0.5876 0.4000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22436.72843717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94628647
PAW double counting = 18991.45457712 -18847.07398452
entropy T*S EENTRO = 0.03859547
eigenvalues EBANDS = -2196.49012968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55329146 eV
energy without entropy = -383.59188694 energy(sigma->0) = -383.56615662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.3087095E-02 (-0.1692040E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1646211 magnetization
Broyden mixing:
rms(total) = 0.21198E-01 rms(broyden)= 0.21086E-01
rms(prec ) = 0.32309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
3.0235 2.5668 1.1559 1.1559 1.0752 0.9363 0.9363 0.4872 0.4043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22447.43706222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11438177
PAW double counting = 18987.18842259 -18842.79088803
entropy T*S EENTRO = 0.04121379
eigenvalues EBANDS = -2185.96607313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55020437 eV
energy without entropy = -383.59141816 energy(sigma->0) = -383.56394230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5148105E-02 (-0.4223522E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1629657 magnetization
Broyden mixing:
rms(total) = 0.55367E-01 rms(broyden)= 0.55209E-01
rms(prec ) = 0.62901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
3.1518 2.5962 1.1933 1.1933 1.0437 1.0437 1.0064 0.6904 0.3846 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22463.26660761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31245355
PAW double counting = 18965.50051717 -18821.07698500
entropy T*S EENTRO = 0.04099170
eigenvalues EBANDS = -2170.36552314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55535247 eV
energy without entropy = -383.59634417 energy(sigma->0) = -383.56901637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2110024E-02 (-0.3738248E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1632304 magnetization
Broyden mixing:
rms(total) = 0.17811E-01 rms(broyden)= 0.17473E-01
rms(prec ) = 0.22378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
3.4677 2.4852 0.9734 0.9734 1.2287 1.2287 1.0920 1.0920 0.6923 0.3812
0.3055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22468.09994448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34833692
PAW double counting = 18951.19677293 -18806.76926044
entropy T*S EENTRO = 0.04300282
eigenvalues EBANDS = -2165.57617110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55746250 eV
energy without entropy = -383.60046531 energy(sigma->0) = -383.57179677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9087271E-02 (-0.7977619E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1618575 magnetization
Broyden mixing:
rms(total) = 0.14186E-01 rms(broyden)= 0.14137E-01
rms(prec ) = 0.17520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
3.7941 2.4779 1.5003 1.1431 1.1431 1.1739 1.1739 0.8760 0.7354 0.7354
0.3785 0.3001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22473.91542865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40403161
PAW double counting = 18951.73518582 -18807.30787053
entropy T*S EENTRO = 0.04342619
eigenvalues EBANDS = -2159.82569506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56654977 eV
energy without entropy = -383.60997596 energy(sigma->0) = -383.58102517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9114853E-02 (-0.2926139E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1623377 magnetization
Broyden mixing:
rms(total) = 0.96330E-02 rms(broyden)= 0.96205E-02
rms(prec ) = 0.12119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
4.7261 2.4868 2.3537 1.0653 1.0653 1.1606 1.1606 1.0044 0.8219 0.8219
0.6589 0.3789 0.3016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22479.15295067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42435565
PAW double counting = 18943.13985182 -18798.70912754
entropy T*S EENTRO = 0.04518809
eigenvalues EBANDS = -2154.62278284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57566462 eV
energy without entropy = -383.62085271 energy(sigma->0) = -383.59072732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8434189E-02 (-0.2103063E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1626309 magnetization
Broyden mixing:
rms(total) = 0.10182E-01 rms(broyden)= 0.10129E-01
rms(prec ) = 0.11943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3592
4.7401 2.5464 2.3296 1.1533 1.1533 1.1456 1.0957 1.0957 0.8486 0.8486
0.6960 0.6960 0.3784 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22483.95061273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44091696
PAW double counting = 18937.42046034 -18792.98831594
entropy T*S EENTRO = 0.04896345
eigenvalues EBANDS = -2149.85531175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58409881 eV
energy without entropy = -383.63306226 energy(sigma->0) = -383.60041996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3293336E-02 (-0.1377591E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1623431 magnetization
Broyden mixing:
rms(total) = 0.91778E-02 rms(broyden)= 0.91701E-02
rms(prec ) = 0.10859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
4.8498 2.5624 2.3546 1.1583 1.1583 1.2196 1.0583 1.0583 0.8275 0.8275
0.6393 0.6393 0.3013 0.3832 0.3980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22484.87985755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44123600
PAW double counting = 18939.82511936 -18795.39359242
entropy T*S EENTRO = 0.05084897
eigenvalues EBANDS = -2148.93094736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58739215 eV
energy without entropy = -383.63824112 energy(sigma->0) = -383.60434181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1008535E-02 (-0.1959733E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1625302 magnetization
Broyden mixing:
rms(total) = 0.90086E-02 rms(broyden)= 0.90065E-02
rms(prec ) = 0.10798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
4.8499 2.5559 2.3489 1.2739 1.1788 1.1788 1.0281 1.0281 0.8229 0.8229
0.7052 0.7052 0.5802 0.3787 0.3020 0.4458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22485.31297850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44090590
PAW double counting = 18940.82965365 -18796.39767451
entropy T*S EENTRO = 0.05177341
eigenvalues EBANDS = -2148.49988149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58840068 eV
energy without entropy = -383.64017409 energy(sigma->0) = -383.60565849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2350280E-03 (-0.3806835E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1624281 magnetization
Broyden mixing:
rms(total) = 0.94802E-02 rms(broyden)= 0.94799E-02
rms(prec ) = 0.11217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3407
5.1825 1.8668 2.5868 2.3776 1.4025 1.0732 1.0732 1.0999 1.0999 0.8432
0.8432 0.6844 0.6844 0.6471 0.6471 0.3785 0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22485.19403737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44027896
PAW double counting = 18940.63517974 -18796.20314687
entropy T*S EENTRO = 0.05131889
eigenvalues EBANDS = -2148.61755986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58816565 eV
energy without entropy = -383.63948454 energy(sigma->0) = -383.60527195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.8788504E-03 (-0.4697466E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1624792 magnetization
Broyden mixing:
rms(total) = 0.93570E-02 rms(broyden)= 0.93510E-02
rms(prec ) = 0.10855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
5.7743 3.4125 2.7162 2.4612 1.3352 1.1762 1.1762 1.0957 1.0957 0.7871
0.7871 0.8140 0.8140 0.7449 0.7449 0.6259 0.3785 0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22485.10031077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44128729
PAW double counting = 18938.45429688 -18794.02091744
entropy T*S EENTRO = 0.04859645
eigenvalues EBANDS = -2148.71004007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58728680 eV
energy without entropy = -383.63588326 energy(sigma->0) = -383.60348562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.1484099E-02 (-0.1718118E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1621284 magnetization
Broyden mixing:
rms(total) = 0.10540E-01 rms(broyden)= 0.10530E-01
rms(prec ) = 0.11943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4389
5.8177 3.9036 2.7805 2.4446 1.3534 1.1579 1.1579 1.1621 1.1621 0.7931
0.7931 0.8038 0.8038 0.7458 0.7458 0.3021 0.3785 0.5404 0.4920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22485.28637446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44264119
PAW double counting = 18938.67053194 -18794.23625175
entropy T*S EENTRO = 0.04491364
eigenvalues EBANDS = -2148.52403233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58877090 eV
energy without entropy = -383.63368455 energy(sigma->0) = -383.60374212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1370932E-02 (-0.9124772E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1622407 magnetization
Broyden mixing:
rms(total) = 0.99086E-02 rms(broyden)= 0.99057E-02
rms(prec ) = 0.11147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4275
5.8562 4.4742 2.7955 2.4528 1.3364 1.1993 1.1993 1.1394 1.1394 0.7489
0.7489 0.7686 0.7686 0.7560 0.7560 0.5771 0.5771 0.5749 0.3785 0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22485.08510083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43833672
PAW double counting = 18939.06793511 -18794.63333520
entropy T*S EENTRO = 0.04332437
eigenvalues EBANDS = -2148.72110285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59014183 eV
energy without entropy = -383.63346621 energy(sigma->0) = -383.60458329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.1996641E-03 (-0.1621744E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1622681 magnetization
Broyden mixing:
rms(total) = 0.10102E-01 rms(broyden)= 0.10101E-01
rms(prec ) = 0.11357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
5.8611 3.8972 2.7913 2.4553 1.3780 1.1733 1.1733 1.1498 1.1498 0.8028
0.8028 0.7553 0.7553 0.7629 0.7629 0.5914 0.5867 0.5867 0.3785 0.3021
0.5107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22484.86356182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43697813
PAW double counting = 18939.00093669 -18794.56620979
entropy T*S EENTRO = 0.04243484
eigenvalues EBANDS = -2148.94072040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59034150 eV
energy without entropy = -383.63277634 energy(sigma->0) = -383.60448645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4470183E-03 (-0.4613307E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1623643 magnetization
Broyden mixing:
rms(total) = 0.10906E-01 rms(broyden)= 0.10903E-01
rms(prec ) = 0.12195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
5.9279 3.1867 3.1867 2.7549 2.4927 1.2621 1.2390 1.2390 1.1083 1.1083
0.8418 0.8418 0.7578 0.7578 0.7650 0.7650 0.7409 0.7409 0.3021 0.3785
0.5464 0.5464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22485.56268140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43980711
PAW double counting = 18940.05382813 -18795.61948502
entropy T*S EENTRO = 0.04509404
eigenvalues EBANDS = -2148.24715223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59078852 eV
energy without entropy = -383.63588256 energy(sigma->0) = -383.60581986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) : 0.8720380E-04 (-0.2362448E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1624875 magnetization
Broyden mixing:
rms(total) = 0.13080E-01 rms(broyden)= 0.13058E-01
rms(prec ) = 0.14606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
6.1648 4.0541 2.9286 2.4327 1.3935 1.3935 1.3150 1.3150 0.9749 0.9749
1.2388 1.0669 1.0669 0.7984 0.7984 0.8187 0.8187 0.7151 0.7151 0.3785
0.3021 0.5532 0.5532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.68928772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44426422
PAW double counting = 18942.43094226 -18797.99737885
entropy T*S EENTRO = 0.05128549
eigenvalues EBANDS = -2147.13032755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59070131 eV
energy without entropy = -383.64198680 energy(sigma->0) = -383.60779648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3730511E-02 (-0.2677642E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1617035 magnetization
Broyden mixing:
rms(total) = 0.64353E-02 rms(broyden)= 0.63798E-02
rms(prec ) = 0.72559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
6.7001 6.0996 3.1612 2.3898 1.2069 1.2069 1.5081 1.4477 1.4477 1.0568
1.0568 1.0130 1.0130 0.8096 0.8096 0.8450 0.7502 0.7011 0.7011 0.3021
0.3785 0.5974 0.5974 0.5305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22485.51945691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43493779
PAW double counting = 18940.66885764 -18796.23486811
entropy T*S EENTRO = 0.04305642
eigenvalues EBANDS = -2148.28675951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59443182 eV
energy without entropy = -383.63748825 energy(sigma->0) = -383.60878397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.4209453E-02 (-0.3841740E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1616328 magnetization
Broyden mixing:
rms(total) = 0.74726E-02 rms(broyden)= 0.74593E-02
rms(prec ) = 0.83403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
6.8329 6.8869 3.3313 2.3394 1.7295 1.1823 1.1823 1.4684 1.4684 1.0861
1.0861 1.0099 1.0099 0.8167 0.8167 0.9245 0.7722 0.7722 0.3021 0.6578
0.3785 0.5223 0.5223 0.5812 0.5363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22485.11248805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42575305
PAW double counting = 18940.78288403 -18796.34684398
entropy T*S EENTRO = 0.04001282
eigenvalues EBANDS = -2148.68776000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59864128 eV
energy without entropy = -383.63865410 energy(sigma->0) = -383.61197888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.2498766E-02 (-0.2721500E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1621112 magnetization
Broyden mixing:
rms(total) = 0.13800E-01 rms(broyden)= 0.13798E-01
rms(prec ) = 0.15030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
7.2375 6.8756 3.3284 2.3398 1.6651 1.4740 1.4740 1.1263 1.1263 1.1631
1.1631 1.0170 1.0170 0.9502 0.8113 0.8113 0.7716 0.7716 0.6376 0.6376
0.4566 0.4566 0.3785 0.4648 0.3021 0.2963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22484.64404433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41879549
PAW double counting = 18940.42544861 -18795.98756606
entropy T*S EENTRO = 0.03906594
eigenvalues EBANDS = -2149.15264054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60114004 eV
energy without entropy = -383.64020598 energy(sigma->0) = -383.61416202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.9184498E-03 (-0.7581462E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1621599 magnetization
Broyden mixing:
rms(total) = 0.17090E-01 rms(broyden)= 0.17089E-01
rms(prec ) = 0.18541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
6.7780 6.8982 3.3203 2.3469 1.5827 1.5827 1.1539 1.1539 1.4603 1.1088
1.1088 1.0079 1.0079 0.9534 0.8142 0.8142 0.3053 0.7809 0.7809 0.6453
0.6453 0.5023 0.5023 0.3021 0.3785 0.4300 0.4300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22484.23792140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41725086
PAW double counting = 18939.69308886 -18795.25493249
entropy T*S EENTRO = 0.03867681
eigenvalues EBANDS = -2149.55802198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60205849 eV
energy without entropy = -383.64073530 energy(sigma->0) = -383.61495076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3167032E-03 (-0.2213158E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1624006 magnetization
Broyden mixing:
rms(total) = 0.17386E-01 rms(broyden)= 0.17386E-01
rms(prec ) = 0.18724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
6.7890 6.9070 3.3295 2.3474 1.5933 1.5933 1.1460 1.1460 1.4404 1.1014
1.1014 0.4239 1.0070 1.0070 0.9414 0.8172 0.8172 0.7697 0.7697 0.6341
0.6341 0.5053 0.5053 0.3021 0.3785 0.4737 0.3467 0.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22484.39641774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41794090
PAW double counting = 18939.91784693 -18795.47990148
entropy T*S EENTRO = 0.03879845
eigenvalues EBANDS = -2149.39980971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60174179 eV
energy without entropy = -383.64054024 energy(sigma->0) = -383.61467461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3380129E-04 (-0.2818652E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1623876 magnetization
Broyden mixing:
rms(total) = 0.16933E-01 rms(broyden)= 0.16933E-01
rms(prec ) = 0.18254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3605
6.9503 6.5376 3.3277 2.2871 1.9149 1.1465 1.1465 1.4285 1.4285 1.0637
1.0637 1.0059 1.0059 0.4251 0.4251 0.9416 0.8267 0.8267 0.7866 0.7866
0.6593 0.6593 0.3021 0.3785 0.4864 0.4864 0.4697 0.4697 0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22484.40607623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41794369
PAW double counting = 18939.99397038 -18795.55606067
entropy T*S EENTRO = 0.03880749
eigenvalues EBANDS = -2149.39009351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60170799 eV
energy without entropy = -383.64051548 energy(sigma->0) = -383.61464382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) : 0.2286931E-03 (-0.1883186E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1623701 magnetization
Broyden mixing:
rms(total) = 0.16475E-01 rms(broyden)= 0.16475E-01
rms(prec ) = 0.17723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3196
6.9499 6.5007 3.3279 2.2870 1.9166 1.1429 1.1429 1.4281 1.4281 1.0630
1.0630 0.4785 0.4785 1.0062 1.0062 0.9419 0.8270 0.8270 0.7864 0.7864
0.6583 0.6583 0.4890 0.4890 0.3021 0.3785 0.4622 0.4622 0.0843 0.2169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22484.54867203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41828129
PAW double counting = 18939.82536448 -18795.38735676
entropy T*S EENTRO = 0.03891833
eigenvalues EBANDS = -2149.24781545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60147930 eV
energy without entropy = -383.64039762 energy(sigma->0) = -383.61445207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2088999E-03 (-0.9200653E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1623461 magnetization
Broyden mixing:
rms(total) = 0.16732E-01 rms(broyden)= 0.16732E-01
rms(prec ) = 0.18028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3559
6.9705 5.8464 3.3639 1.5508 2.1677 2.1677 0.8137 1.3956 1.3956 0.9537
0.9537 1.1408 1.1408 1.0223 1.0223 0.8493 0.8493 0.9534 0.8226 0.8226
0.7890 0.7890 0.6926 0.6926 0.5211 0.5211 0.3785 0.3021 0.4605 0.4605
0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22484.44472486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41798639
PAW double counting = 18939.83400879 -18795.39599668
entropy T*S EENTRO = 0.03881347
eigenvalues EBANDS = -2149.35157616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60168819 eV
energy without entropy = -383.64050167 energy(sigma->0) = -383.61462602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) : 0.2951466E-03 (-0.2157412E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1623448 magnetization
Broyden mixing:
rms(total) = 0.14309E-01 rms(broyden)= 0.14309E-01
rms(prec ) = 0.15434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3511
6.9829 3.9377 3.9377 3.3471 2.2753 1.9931 0.7734 1.4057 1.4057 1.2335
1.2335 0.9198 0.9198 0.9725 0.9725 1.0222 1.0222 0.9389 0.8304 0.8304
0.7970 0.7970 0.6866 0.6866 0.4580 0.4580 0.3021 0.3785 0.5136 0.5136
0.4680 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22484.68761705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41846932
PAW double counting = 18939.77852929 -18795.34078463
entropy T*S EENTRO = 0.03908709
eigenvalues EBANDS = -2149.10887793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60139305 eV
energy without entropy = -383.64048014 energy(sigma->0) = -383.61442208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) : 0.8544619E-03 (-0.1101429E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1622922 magnetization
Broyden mixing:
rms(total) = 0.11093E-01 rms(broyden)= 0.11092E-01
rms(prec ) = 0.11869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
7.0107 4.5743 4.5743 3.3401 2.2781 1.9824 0.7777 1.3362 1.3362 1.4277
1.4277 0.9224 0.9224 0.9876 0.9876 1.0151 1.0151 0.9453 0.8269 0.8269
0.7879 0.7879 0.7057 0.7057 0.6084 0.6084 0.5285 0.5285 0.3785 0.3021
0.4481 0.4481 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22485.30947341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42141696
PAW double counting = 18939.52768286 -18795.09018479
entropy T*S EENTRO = 0.04024024
eigenvalues EBANDS = -2148.49002129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60053859 eV
energy without entropy = -383.64077882 energy(sigma->0) = -383.61395200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.3673715E-03 (-0.1774001E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1624181 magnetization
Broyden mixing:
rms(total) = 0.96082E-02 rms(broyden)= 0.96060E-02
rms(prec ) = 0.10118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
7.0341 4.9770 4.9770 3.3570 2.3025 1.9589 0.7812 1.3344 1.3344 1.4957
0.9239 0.9239 1.3851 0.9689 0.9689 1.0120 1.0120 0.9325 0.8287 0.8287
0.6692 0.6692 0.7965 0.7965 0.7100 0.7100 0.5282 0.5282 0.3021 0.3785
0.4551 0.4551 0.4017 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22485.94513066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42407826
PAW double counting = 18938.82600812 -18794.38809775
entropy T*S EENTRO = 0.04215423
eigenvalues EBANDS = -2147.85898428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60017121 eV
energy without entropy = -383.64232545 energy(sigma->0) = -383.61422263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) : 0.2420008E-03 (-0.1129652E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1624425 magnetization
Broyden mixing:
rms(total) = 0.10192E-01 rms(broyden)= 0.10188E-01
rms(prec ) = 0.10699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
7.0168 4.7680 4.7680 3.3937 2.2835 2.0379 1.3917 1.3917 0.7733 1.4122
1.4122 0.9295 0.9295 0.3960 0.9502 0.9502 1.0225 1.0225 0.8282 0.8282
0.9267 0.6944 0.6944 0.7900 0.7900 0.7071 0.7071 0.4527 0.4527 0.3021
0.3785 0.5298 0.5298 0.4898 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.54400530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42662181
PAW double counting = 18938.17603282 -18793.73764685
entropy T*S EENTRO = 0.04482131
eigenvalues EBANDS = -2147.26555386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59992921 eV
energy without entropy = -383.64475053 energy(sigma->0) = -383.61486965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3431993E-03 (-0.6866039E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1620050 magnetization
Broyden mixing:
rms(total) = 0.81567E-02 rms(broyden)= 0.81548E-02
rms(prec ) = 0.86487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
7.1709 5.6404 3.6251 2.2662 2.2662 2.4781 2.1377 1.5580 1.5580 0.7968
0.9409 0.9409 1.3713 1.3713 0.9593 0.9593 1.0379 1.0379 0.7947 0.7947
0.8153 0.8153 0.8618 0.8618 0.7468 0.7429 0.7429 0.3021 0.3785 0.5252
0.5252 0.5161 0.5161 0.4501 0.4501 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.21450524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42487446
PAW double counting = 18939.51668793 -18795.07885765
entropy T*S EENTRO = 0.04325270
eigenvalues EBANDS = -2147.59152547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60027241 eV
energy without entropy = -383.64352511 energy(sigma->0) = -383.61468998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1658011E-02 (-0.2375406E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1618412 magnetization
Broyden mixing:
rms(total) = 0.70671E-02 rms(broyden)= 0.70603E-02
rms(prec ) = 0.78624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4387
7.6768 7.4776 3.7713 2.4188 2.4188 2.4791 2.4791 1.6448 1.6448 0.7953
0.9450 0.9450 1.2998 1.2998 1.0940 1.0940 0.8889 0.8889 0.7974 0.7974
0.9573 0.8990 0.8990 0.7886 0.7886 0.6907 0.6907 0.6819 0.3021 0.3785
0.5623 0.5623 0.5249 0.5249 0.4503 0.4503 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22485.12441607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41991505
PAW double counting = 18945.07514312 -18800.63934655
entropy T*S EENTRO = 0.03974259
eigenvalues EBANDS = -2148.67276942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60193042 eV
energy without entropy = -383.64167301 energy(sigma->0) = -383.61517795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1610910E-02 (-0.3593196E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1616808 magnetization
Broyden mixing:
rms(total) = 0.11593E-01 rms(broyden)= 0.11590E-01
rms(prec ) = 0.12760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
7.4905 7.2802 3.7515 2.5349 2.5349 2.4771 2.4771 1.5929 1.5929 0.7957
0.9454 0.9454 1.3021 1.3021 1.0990 1.0990 0.8749 0.8749 0.9416 0.8993
0.8993 0.8076 0.8076 0.7800 0.7800 0.6721 0.6721 0.6672 0.5739 0.5739
0.5273 0.5273 0.3785 0.3021 0.4507 0.4507 0.2234 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22484.66369333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41437575
PAW double counting = 18954.13863348 -18809.70730642
entropy T*S EENTRO = 0.03883181
eigenvalues EBANDS = -2149.12418348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60354133 eV
energy without entropy = -383.64237314 energy(sigma->0) = -383.61648527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4904407E-03 (-0.6643829E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1619173 magnetization
Broyden mixing:
rms(total) = 0.10567E-01 rms(broyden)= 0.10566E-01
rms(prec ) = 0.11551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3722
7.5775 6.9322 3.8497 2.6120 2.6120 2.4833 2.4833 1.4655 1.4655 0.7961
0.9453 0.9453 1.2883 1.2883 1.1466 1.1466 0.8672 0.8672 0.9892 0.8091
0.8091 0.8552 0.8552 0.7804 0.7804 0.5199 0.5199 0.3021 0.6459 0.3785
0.6077 0.6077 0.5686 0.5686 0.5111 0.5111 0.4501 0.4501 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22485.06289582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41573081
PAW double counting = 18954.66841848 -18810.23757584
entropy T*S EENTRO = 0.03941937
eigenvalues EBANDS = -2148.72594874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60305089 eV
energy without entropy = -383.64247026 energy(sigma->0) = -383.61619068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2537880E-03 (-0.2962375E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1619041 magnetization
Broyden mixing:
rms(total) = 0.88602E-02 rms(broyden)= 0.88598E-02
rms(prec ) = 0.97020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3637
7.6417 6.7114 3.9571 2.6800 2.6800 2.4762 2.4762 0.7964 1.3606 1.3606
0.9418 0.9418 0.7866 0.7866 1.2597 1.2597 1.1926 1.1926 0.8549 0.8549
0.8444 0.8444 0.9664 0.7995 0.7995 0.8591 0.8591 0.6080 0.6080 0.6534
0.6534 0.4505 0.4505 0.3021 0.3785 0.5244 0.5244 0.5369 0.4494 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22485.31868367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41605231
PAW double counting = 18953.05670282 -18808.62515914
entropy T*S EENTRO = 0.03989834
eigenvalues EBANDS = -2148.47140862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60279711 eV
energy without entropy = -383.64269545 energy(sigma->0) = -383.61609655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.1233480E-03 (-0.1918213E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1620002 magnetization
Broyden mixing:
rms(total) = 0.75389E-02 rms(broyden)= 0.75386E-02
rms(prec ) = 0.82681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3671
7.6992 6.1042 4.0791 2.8730 2.8730 2.4881 2.4881 1.2833 1.2833 0.7966
1.4083 1.4083 0.9487 0.9487 1.1559 1.1559 1.1186 1.1186 0.8286 0.8286
0.9201 0.9201 0.9595 0.8354 0.8354 0.7878 0.7878 0.6728 0.6728 0.6800
0.6800 0.4505 0.4505 0.3021 0.3785 0.5415 0.5415 0.5216 0.5216 0.4792
0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22485.55507323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41603033
PAW double counting = 18951.89321949 -18807.46125441
entropy T*S EENTRO = 0.04046617
eigenvalues EBANDS = -2148.23586296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60267376 eV
energy without entropy = -383.64313993 energy(sigma->0) = -383.61616248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.9387330E-04 (-0.2842784E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1619241 magnetization
Broyden mixing:
rms(total) = 0.73680E-02 rms(broyden)= 0.73668E-02
rms(prec ) = 0.79719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
7.9043 5.3348 4.2267 3.0869 3.0869 2.4726 2.4726 1.6607 1.6607 0.7967
1.4949 1.4949 0.9478 0.9478 1.1956 1.1956 0.9684 0.9684 1.0140 1.0140
0.7863 0.7863 0.9476 0.9476 0.9319 0.8136 0.8136 0.6960 0.6960 0.6807
0.6807 0.5955 0.5955 0.4505 0.4505 0.3021 0.3785 0.5310 0.5310 0.5427
0.4810 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.13544192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41698401
PAW double counting = 18951.66594893 -18807.23493733
entropy T*S EENTRO = 0.04224354
eigenvalues EBANDS = -2147.65717797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60257988 eV
energy without entropy = -383.64482342 energy(sigma->0) = -383.61666106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) : 0.3641821E-03 (-0.1364109E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1619445 magnetization
Broyden mixing:
rms(total) = 0.90205E-02 rms(broyden)= 0.90083E-02
rms(prec ) = 0.96844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
7.9824 5.0144 4.2887 3.1697 3.1697 2.4255 2.4255 1.7415 1.7415 0.7967
1.4663 1.4663 0.9480 0.9480 1.2870 1.2870 0.9579 0.9579 1.0087 1.0087
0.7998 0.7998 0.9435 0.9435 0.9237 0.8094 0.8094 0.7148 0.7148 0.6717
0.6685 0.6685 0.5804 0.5804 0.4505 0.4505 0.5261 0.5261 0.3021 0.3785
0.2234 0.4240 0.4240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22487.13698798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42035076
PAW double counting = 18951.64661344 -18807.21671383
entropy T*S EENTRO = 0.04681643
eigenvalues EBANDS = -2146.66209537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60221570 eV
energy without entropy = -383.64903213 energy(sigma->0) = -383.61782118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4539712E-03 (-0.2120948E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1619507 magnetization
Broyden mixing:
rms(total) = 0.90530E-02 rms(broyden)= 0.90393E-02
rms(prec ) = 0.99185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
7.9824 5.0016 4.2834 3.1741 3.1741 2.4266 2.4266 1.7444 1.7444 0.7967
1.4616 1.4616 0.9480 0.9480 1.2928 1.2928 0.9568 0.9568 1.0098 1.0098
0.8010 0.8010 0.9401 0.9401 0.9250 0.8094 0.8094 0.7137 0.7137 0.0182
0.6684 0.6684 0.6710 0.5801 0.5801 0.4505 0.4505 0.5263 0.5263 0.3021
0.3785 0.2234 0.4209 0.4209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22487.70104982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42271532
PAW double counting = 18951.98232136 -18807.55283587
entropy T*S EENTRO = 0.05031849
eigenvalues EBANDS = -2146.10303206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60176173 eV
energy without entropy = -383.65208022 energy(sigma->0) = -383.61853456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1077312E-04 (-0.5425151E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1616433 magnetization
Broyden mixing:
rms(total) = 0.97099E-02 rms(broyden)= 0.97083E-02
rms(prec ) = 0.10542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2971
7.9720 4.2766 4.2740 3.1143 3.1143 2.4024 1.8746 1.8746 1.0335 1.5904
1.5904 0.9216 0.9216 0.9673 0.9673 1.0901 1.0901 0.7833 0.7833 0.9495
0.9495 0.0260 0.0260 0.7167 0.7167 0.7338 0.7338 0.7483 0.7028 0.7028
0.4520 0.4520 0.5544 0.5544 0.2228 0.2535 0.5286 0.3722 0.4233 0.4233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22487.72042859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42282378
PAW double counting = 18951.98617417 -18807.55670207
entropy T*S EENTRO = 0.05044544
eigenvalues EBANDS = -2146.08386454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60175096 eV
energy without entropy = -383.65219639 energy(sigma->0) = -383.61856610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) : 0.1518883E-03 (-0.2885369E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1616738 magnetization
Broyden mixing:
rms(total) = 0.99775E-02 rms(broyden)= 0.99769E-02
rms(prec ) = 0.10893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
7.9742 4.7499 4.2663 2.9342 2.9342 2.4008 1.8726 1.8726 0.9755 1.6332
1.6332 0.8840 0.8840 1.1649 1.1649 0.9569 0.9569 0.7990 0.7990 0.9646
0.9646 0.6981 0.6981 0.7503 0.7503 0.0177 0.0177 0.7532 0.6947 0.6947
0.2004 0.2004 0.4456 0.4456 0.5607 0.5607 0.2598 0.5046 0.3776 0.4272
0.4272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22487.80700385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42293813
PAW double counting = 18951.82650796 -18807.39709303
entropy T*S EENTRO = 0.05110164
eigenvalues EBANDS = -2145.99785078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60159907 eV
energy without entropy = -383.65270071 energy(sigma->0) = -383.61863295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2642599E-04 (-0.1265139E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1616193 magnetization
Broyden mixing:
rms(total) = 0.98377E-02 rms(broyden)= 0.98377E-02
rms(prec ) = 0.10711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2525
7.9755 4.7892 4.2761 2.9368 2.9368 2.3832 1.8688 1.8688 0.9719 1.6378
1.6378 0.9037 0.9037 1.1687 1.1687 0.9422 0.9422 0.8165 0.8165 0.9600
0.9600 0.1062 0.7051 0.7051 0.7486 0.7486 0.0082 0.7704 0.6976 0.6976
0.5558 0.5558 0.4421 0.4421 0.2085 0.2085 0.1841 0.2506 0.4753 0.4753
0.3766 0.3766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22487.77771645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42292676
PAW double counting = 18951.85037315 -18807.42093411
entropy T*S EENTRO = 0.05088044
eigenvalues EBANDS = -2146.02695615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60162550 eV
energy without entropy = -383.65250594 energy(sigma->0) = -383.61858564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4216358E-04 (-0.4426806E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1616126 magnetization
Broyden mixing:
rms(total) = 0.96610E-02 rms(broyden)= 0.96609E-02
rms(prec ) = 0.10509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
7.9826 4.8551 4.2916 2.8496 2.8496 2.4032 1.8702 1.8702 0.9922 1.6228
1.6228 0.9372 0.9372 1.2148 1.2148 0.9384 0.9384 0.7967 0.7967 0.1299
0.9332 0.9332 0.4252 0.4252 0.0058 0.7084 0.7084 0.7475 0.7475 0.7714
0.6762 0.6762 0.2282 0.2282 0.5702 0.5702 0.4515 0.4515 0.2632 0.3699
0.4724 0.4724 0.4179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22487.74608370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42280939
PAW double counting = 18951.75399611 -18807.32445973
entropy T*S EENTRO = 0.05064227
eigenvalues EBANDS = -2146.05837284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60166766 eV
energy without entropy = -383.65230993 energy(sigma->0) = -383.61854841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.9153695E-04 (-0.2066576E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1616139 magnetization
Broyden mixing:
rms(total) = 0.91050E-02 rms(broyden)= 0.91047E-02
rms(prec ) = 0.99094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2507
8.0321 4.7964 4.3204 2.8465 2.8465 2.4716 1.8599 1.8599 0.9661 1.0741
1.0741 1.6030 1.6030 0.8878 0.8878 0.1745 1.1421 1.1421 0.9685 0.9685
0.8244 0.8244 0.9115 0.9115 0.0065 0.6891 0.6891 0.7349 0.7349 0.8086
0.4557 0.4557 0.5839 0.5839 0.6522 0.6522 0.2459 0.2459 0.2507 0.3586
0.4635 0.4635 0.4786 0.4786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22487.68183779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42258923
PAW double counting = 18951.05715914 -18806.62712897
entropy T*S EENTRO = 0.05011322
eigenvalues EBANDS = -2146.12245487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60175920 eV
energy without entropy = -383.65187242 energy(sigma->0) = -383.61846360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1544971E-03 (-0.1091603E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1617835 magnetization
Broyden mixing:
rms(total) = 0.76276E-02 rms(broyden)= 0.76267E-02
rms(prec ) = 0.84003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
6.2381 3.9632 3.9632 3.1859 3.1964 1.5851 1.5851 1.0125 1.9824 1.3982
1.3982 0.9548 0.9548 1.0838 1.0838 1.1596 0.1893 0.7386 0.7386 0.9540
0.9540 0.9096 0.9096 0.0103 0.6182 0.6182 0.6744 0.6744 0.1679 0.4466
0.4466 0.5726 0.5726 0.2685 0.2685 0.6088 0.4881 0.4881 0.4567 0.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22487.59028459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42182508
PAW double counting = 18947.99811195 -18803.56594130
entropy T*S EENTRO = 0.04934464
eigenvalues EBANDS = -2146.21477032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60191369 eV
energy without entropy = -383.65125834 energy(sigma->0) = -383.61836191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.5657604E-03 (-0.4863700E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1617842 magnetization
Broyden mixing:
rms(total) = 0.50631E-02 rms(broyden)= 0.50471E-02
rms(prec ) = 0.55779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2001
6.6562 3.9806 3.9806 3.2103 3.1414 1.6886 1.6886 2.1400 0.9972 1.4198
1.4198 0.9559 0.9559 1.0660 1.0660 1.1649 0.2077 1.0212 1.0212 0.7428
0.7428 0.8637 0.8637 0.0093 0.5157 0.5157 0.6582 0.6582 0.5160 0.5160
0.5693 0.5693 0.2050 0.2687 0.2687 0.6263 0.5827 0.3525 0.4563 0.4563
0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22487.09692056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42000993
PAW double counting = 18946.32254387 -18801.88884320
entropy T*S EENTRO = 0.04599281
eigenvalues EBANDS = -2146.70506316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60247945 eV
energy without entropy = -383.64847226 energy(sigma->0) = -383.61781039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.4445118E-03 (-0.8819995E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1618349 magnetization
Broyden mixing:
rms(total) = 0.55671E-02 rms(broyden)= 0.55596E-02
rms(prec ) = 0.60756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
6.7590 4.0006 4.0006 3.1966 3.1248 2.1572 1.6939 1.6939 1.0207 1.4087
1.4087 0.9875 0.9875 1.0960 1.0960 1.1577 0.1778 0.9760 0.9760 0.7264
0.7264 0.8503 0.8503 0.0075 0.4915 0.4915 0.6106 0.6106 0.6956 0.6956
0.5767 0.5767 0.1941 0.2634 0.2782 0.4102 0.4102 0.5985 0.5046 0.5046
0.4386 0.3615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.73185983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41874476
PAW double counting = 18944.74418773 -18800.30912182
entropy T*S EENTRO = 0.04383459
eigenvalues EBANDS = -2147.06851025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60292397 eV
energy without entropy = -383.64675856 energy(sigma->0) = -383.61753550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1331734E-03 (-0.2892612E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1619297 magnetization
Broyden mixing:
rms(total) = 0.59968E-02 rms(broyden)= 0.59957E-02
rms(prec ) = 0.65245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1738
6.7583 4.0698 4.0698 3.0739 3.2752 1.7022 1.7022 2.1707 1.0591 1.4504
1.4504 0.9505 0.9505 1.0821 1.0821 1.1769 0.1730 0.9414 0.9414 0.9127
0.9127 0.7133 0.7133 0.5541 0.5541 0.0118 0.6081 0.6081 0.6903 0.6903
0.1666 0.5772 0.5772 0.4183 0.4183 0.6081 0.2647 0.2647 0.4806 0.4806
0.4564 0.3557 0.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.65170843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41856771
PAW double counting = 18944.45470493 -18800.01945544
entropy T*S EENTRO = 0.04345089
eigenvalues EBANDS = -2147.14841765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60305714 eV
energy without entropy = -383.64650803 energy(sigma->0) = -383.61754077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6568740E-04 (-0.9480585E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1619437 magnetization
Broyden mixing:
rms(total) = 0.59342E-02 rms(broyden)= 0.59340E-02
rms(prec ) = 0.64645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
6.8550 3.8747 3.8747 2.9416 3.4408 2.0771 1.6536 1.6536 1.0961 1.6010
1.6010 1.0333 1.0333 1.2166 1.0623 1.0623 1.0176 1.0176 0.1757 0.9178
0.9178 0.8673 0.8673 0.6991 0.6991 0.0103 0.7288 0.7288 0.5289 0.5289
0.4622 0.4622 0.5835 0.5835 0.1829 0.5735 0.5735 0.5096 0.4477 0.4477
0.2677 0.2823 0.3584 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.59824979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41827687
PAW double counting = 18944.49728995 -18800.06197427
entropy T*S EENTRO = 0.04327481
eigenvalues EBANDS = -2147.20154124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60312283 eV
energy without entropy = -383.64639763 energy(sigma->0) = -383.61754776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) : 0.6665315E-04 (-0.4130770E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1620031 magnetization
Broyden mixing:
rms(total) = 0.60673E-02 rms(broyden)= 0.60669E-02
rms(prec ) = 0.66238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0670
4.6149 4.0725 3.1651 3.1651 2.1246 1.0326 1.0326 1.4623 1.4623 1.2489
1.2489 1.5138 1.3621 1.1812 1.1812 0.8893 0.8893 0.1246 0.1246 0.0267
0.6674 0.6674 0.7627 0.7627 0.6062 0.6062 0.7023 0.7023 0.4762 0.4762
0.5641 0.5641 0.5567 0.5567 0.4924 0.2824 0.2824 0.4031 0.4031 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.77588869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41920531
PAW double counting = 18943.90660363 -18799.47071823
entropy T*S EENTRO = 0.04412102
eigenvalues EBANDS = -2147.02618007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60305617 eV
energy without entropy = -383.64717720 energy(sigma->0) = -383.61776318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5270000E-04 (-0.3281070E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1619863 magnetization
Broyden mixing:
rms(total) = 0.55214E-02 rms(broyden)= 0.55213E-02
rms(prec ) = 0.60581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0782
4.8905 4.0939 2.8359 2.8359 2.2371 1.4778 1.6470 1.6470 1.6637 1.2332
1.2332 1.3121 1.3121 0.6557 0.6557 1.0846 1.0846 0.8135 0.8135 0.7143
0.7143 0.8124 0.8124 0.5708 0.5708 0.0488 0.0488 0.6022 0.6022 0.6425
0.5799 0.5799 0.1914 0.3032 0.3032 0.5027 0.5027 0.4816 0.4816 0.2759
0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.76397381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42011844
PAW double counting = 18943.90551667 -18799.46915349
entropy T*S EENTRO = 0.04399773
eigenvalues EBANDS = -2147.03941526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60310887 eV
energy without entropy = -383.64710661 energy(sigma->0) = -383.61777478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.7048526E-04 (-0.7223295E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1619973 magnetization
Broyden mixing:
rms(total) = 0.55037E-02 rms(broyden)= 0.55036E-02
rms(prec ) = 0.60276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0811
5.8454 4.0939 2.8546 2.8546 2.2886 1.0492 1.0492 1.7664 1.7664 1.6783
1.2388 1.2388 1.2993 1.2993 0.1804 1.0841 1.0841 0.8517 0.8517 0.0147
0.0147 0.8050 0.8050 0.6501 0.6501 0.5999 0.5999 0.3653 0.3653 0.5777
0.5777 0.5525 0.5525 0.6373 0.5633 0.5633 0.2118 0.5336 0.2937 0.2937
0.4284 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.69358333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41991285
PAW double counting = 18943.81133381 -18799.37483157
entropy T*S EENTRO = 0.04364499
eigenvalues EBANDS = -2147.10945695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60317936 eV
energy without entropy = -383.64682435 energy(sigma->0) = -383.61772769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.5476516E-04 (-0.2161507E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1620268 magnetization
Broyden mixing:
rms(total) = 0.58166E-02 rms(broyden)= 0.58165E-02
rms(prec ) = 0.63494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0764
5.3907 4.0975 2.8310 2.8310 2.0733 2.2980 1.7537 1.7537 1.6813 1.2430
1.2430 0.6246 0.6246 1.2772 1.2772 1.1098 1.1098 0.8747 0.8747 0.6279
0.6279 0.7656 0.7656 0.7018 0.7018 0.0116 0.0360 0.6381 0.6381 0.6677
0.1082 0.4080 0.4080 0.5737 0.5737 0.4998 0.4998 0.2699 0.2699 0.4543
0.4543 0.2764 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.65060975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41982722
PAW double counting = 18943.71187644 -18799.27523964
entropy T*S EENTRO = 0.04340913
eigenvalues EBANDS = -2147.15229837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60323412 eV
energy without entropy = -383.64664325 energy(sigma->0) = -383.61770383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1974088E-04 (-0.6072961E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1620251 magnetization
Broyden mixing:
rms(total) = 0.59415E-02 rms(broyden)= 0.59414E-02
rms(prec ) = 0.64708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0825
5.6913 4.0946 2.9385 2.9385 2.3811 1.4983 1.7702 1.6335 1.6335 0.7257
0.7257 1.2993 1.2993 1.2031 1.2031 1.0844 1.0844 0.9913 0.9913 0.6412
0.6412 0.7913 0.7913 0.0673 0.0673 0.5931 0.5931 0.3983 0.3983 0.6783
0.6783 0.6341 0.6341 0.2340 0.2340 0.6592 0.5854 0.5854 0.4884 0.4884
0.4568 0.4568 0.3317 0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.63591047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41981068
PAW double counting = 18943.64762068 -18799.21092800
entropy T*S EENTRO = 0.04332644
eigenvalues EBANDS = -2147.16697404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60325386 eV
energy without entropy = -383.64658030 energy(sigma->0) = -383.61769601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.1999779E-04 (-0.1467378E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1620425 magnetization
Broyden mixing:
rms(total) = 0.60691E-02 rms(broyden)= 0.60691E-02
rms(prec ) = 0.65992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0077
3.3869 3.3869 3.5895 2.4555 1.7069 1.7069 1.7072 1.7072 1.3668 1.3668
1.1447 1.1447 1.0822 1.0822 0.5033 0.5033 1.0060 1.0060 0.7098 0.7098
0.0600 0.5402 0.5402 0.7845 0.7845 0.0491 0.5788 0.5788 0.6438 0.6438
0.4514 0.4514 0.3011 0.3011 0.5754 0.2214 0.4556 0.4556 0.2994 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.66558141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41989372
PAW double counting = 18943.57113592 -18799.13445931
entropy T*S EENTRO = 0.04343592
eigenvalues EBANDS = -2147.13745955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60323387 eV
energy without entropy = -383.64666978 energy(sigma->0) = -383.61771251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1574598E-03 (-0.3610490E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1620292 magnetization
Broyden mixing:
rms(total) = 0.57591E-02 rms(broyden)= 0.57587E-02
rms(prec ) = 0.62917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0536
5.5610 3.5904 1.5321 1.5321 2.4132 1.6731 1.6731 2.0307 2.0307 1.7122
1.7122 1.1491 1.1491 1.0215 1.0215 1.0579 1.0579 0.7208 0.7208 0.5828
0.5828 0.0782 0.0782 0.7888 0.7888 0.0515 0.6668 0.6668 0.6007 0.6007
0.4547 0.4547 0.5620 0.4819 0.4819 0.3408 0.3408 0.2805 0.2805 0.2925
0.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.43118172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41891716
PAW double counting = 18943.85810513 -18799.42136998
entropy T*S EENTRO = 0.04260140
eigenvalues EBANDS = -2147.37026416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60339133 eV
energy without entropy = -383.64599272 energy(sigma->0) = -383.61759179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.2416175E-03 (-0.1799422E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1620391 magnetization
Broyden mixing:
rms(total) = 0.62184E-02 rms(broyden)= 0.62176E-02
rms(prec ) = 0.68181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
6.9812 3.5936 2.4205 2.1458 2.1458 1.6497 1.6497 1.4644 1.4644 1.7194
1.7194 1.1371 1.1371 1.1155 1.1155 1.0504 1.0504 0.2742 0.2742 0.7513
0.7513 0.5749 0.5749 0.7327 0.7327 0.5837 0.5837 0.4747 0.4747 0.6310
0.6310 0.0609 0.0796 0.5598 0.4699 0.4699 0.2621 0.2621 0.3733 0.3733
0.3216 0.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.12681978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41767326
PAW double counting = 18943.67892305 -18799.24183745
entropy T*S EENTRO = 0.04156952
eigenvalues EBANDS = -2147.67294239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60363294 eV
energy without entropy = -383.64520246 energy(sigma->0) = -383.61748945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6518198E-04 (-0.1356468E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1620952 magnetization
Broyden mixing:
rms(total) = 0.72026E-02 rms(broyden)= 0.72025E-02
rms(prec ) = 0.78322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0754
7.3375 3.5621 2.4009 2.2049 2.2049 1.5246 1.5246 1.6458 1.6458 1.7537
1.7537 1.1584 1.1584 0.3690 0.3690 1.0526 1.0526 1.0352 1.0352 0.7461
0.7461 0.5732 0.5732 0.7197 0.7197 0.6778 0.6778 0.5823 0.5823 0.4576
0.4576 0.0682 0.0734 0.5565 0.5196 0.5196 0.2478 0.2478 0.3221 0.3221
0.3948 0.3340 0.3340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.08473685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41746710
PAW double counting = 18943.37773817 -18798.94052829
entropy T*S EENTRO = 0.04140861
eigenvalues EBANDS = -2147.71484773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60369813 eV
energy without entropy = -383.64510674 energy(sigma->0) = -383.61750100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.1084527E-04 (-0.4784984E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1621177 magnetization
Broyden mixing:
rms(total) = 0.72366E-02 rms(broyden)= 0.72366E-02
rms(prec ) = 0.78615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1220
8.6052 3.5798 1.9070 1.9070 2.4139 2.2024 2.2024 1.6719 1.6719 1.7455
1.7455 1.2795 1.2795 1.0897 1.0897 1.0487 1.0487 0.7090 0.7090 0.7532
0.7532 0.5587 0.5587 0.0504 0.0504 0.7096 0.7096 0.7134 0.7134 0.5934
0.5934 0.0792 0.3995 0.3995 0.5713 0.5097 0.5097 0.2278 0.2278 0.3798
0.3798 0.3943 0.3026 0.3228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.09406145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41754517
PAW double counting = 18943.37552178 -18798.93836455
entropy T*S EENTRO = 0.04143806
eigenvalues EBANDS = -2147.70556715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60368728 eV
energy without entropy = -383.64512534 energy(sigma->0) = -383.61749997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5063259E-04 (-0.1839653E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1620987 magnetization
Broyden mixing:
rms(total) = 0.71901E-02 rms(broyden)= 0.71901E-02
rms(prec ) = 0.78251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0145
4.8249 3.3295 1.7751 1.7751 2.1889 2.1889 2.1925 1.6707 1.6707 1.2354
1.2354 1.2202 1.2202 0.9175 0.9175 1.0229 1.0229 0.7835 0.7835 0.5232
0.5232 0.0473 0.8180 0.0902 0.0902 0.5582 0.5582 0.3230 0.3230 0.5661
0.5661 0.5909 0.5909 0.2211 0.2960 0.3800 0.4092 0.4092 0.3599 0.3599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.03380495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41739770
PAW double counting = 18943.26863245 -18798.83142188
entropy T*S EENTRO = 0.04126241
eigenvalues EBANDS = -2147.76560450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60373791 eV
energy without entropy = -383.64500033 energy(sigma->0) = -383.61749205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2656386E-03 (-0.7799914E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1621138 magnetization
Broyden mixing:
rms(total) = 0.70320E-02 rms(broyden)= 0.70316E-02
rms(prec ) = 0.76302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0375
5.5036 3.3683 2.1387 2.1387 2.3013 2.3013 2.2838 1.4338 1.4338 1.2899
1.2899 1.3568 0.9007 0.9007 1.0732 1.0732 0.8507 0.8507 0.6736 0.6736
0.0438 0.7487 0.7487 0.7773 0.1055 0.1055 0.5201 0.5201 0.2902 0.2902
0.2011 0.4377 0.4377 0.3511 0.3511 0.5196 0.5196 0.3072 0.5209 0.5209
0.3852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.36426525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41862377
PAW double counting = 18943.82706906 -18799.39074289
entropy T*S EENTRO = 0.04233311
eigenvalues EBANDS = -2147.43629092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60347227 eV
energy without entropy = -383.64580538 energy(sigma->0) = -383.61758331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 283
total energy-change (2. order) :-0.2022253E-03 (-0.4713598E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1620258 magnetization
Broyden mixing:
rms(total) = 0.65082E-02 rms(broyden)= 0.65079E-02
rms(prec ) = 0.71340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0652
7.4623 3.3170 2.3637 2.3480 2.3480 1.9350 1.9350 1.3611 1.3611 1.3196
1.3196 1.3685 1.0922 1.0922 0.8109 0.8109 0.2261 0.8511 0.8511 0.8827
0.8827 0.7187 0.7187 0.7471 0.0785 0.0785 0.4597 0.4597 0.5396 0.5396
0.3831 0.3831 0.2355 0.2355 0.5770 0.5770 0.2686 0.2686 0.3486 0.3486
0.4555 0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.07538975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41771711
PAW double counting = 18944.14141753 -18799.70541374
entropy T*S EENTRO = 0.04146772
eigenvalues EBANDS = -2147.72327422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60367450 eV
energy without entropy = -383.64514222 energy(sigma->0) = -383.61749707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.3575455E-03 (-0.1859163E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1620456 magnetization
Broyden mixing:
rms(total) = 0.72276E-02 rms(broyden)= 0.72272E-02
rms(prec ) = 0.79638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0076
3.9645 3.9645 2.4694 2.4694 2.3971 1.1279 1.8430 1.8430 1.4837 1.4837
1.3786 1.2133 1.2133 1.2347 1.2347 0.8841 0.8841 0.8495 0.8495 0.9795
0.7125 0.7125 0.1163 0.1163 0.1247 0.1247 0.7008 0.7008 0.5509 0.5509
0.3739 0.3739 0.4280 0.4280 0.2358 0.2358 0.3107 0.3107 0.5719 0.5719
0.3759 0.4657 0.4657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22485.67240199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41609078
PAW double counting = 18943.83196334 -18799.39589067
entropy T*S EENTRO = 0.04045020
eigenvalues EBANDS = -2148.12404455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60403205 eV
energy without entropy = -383.64448225 energy(sigma->0) = -383.61751545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.3431987E-03 (-0.2942800E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1620362 magnetization
Broyden mixing:
rms(total) = 0.86687E-02 rms(broyden)= 0.86684E-02
rms(prec ) = 0.95641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0005
3.9840 3.9840 2.5209 2.5209 2.3767 1.8114 1.8114 1.5922 1.5922 0.7233
0.7233 1.4553 1.2338 1.2338 1.1986 1.1986 0.8485 0.8485 0.8674 0.8674
0.8722 0.8722 0.7044 0.7044 0.4799 0.4799 0.5570 0.5570 0.0310 0.0781
0.0781 0.6381 0.5650 0.5650 0.3720 0.3720 0.2458 0.2458 0.2888 0.2888
0.2728 0.4482 0.4482 0.4663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22485.37162305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41483275
PAW double counting = 18943.43065256 -18798.99447046
entropy T*S EENTRO = 0.03983926
eigenvalues EBANDS = -2148.42340715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60437524 eV
energy without entropy = -383.64421450 energy(sigma->0) = -383.61765500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.9428466E-05 (-0.1170105E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1621561 magnetization
Broyden mixing:
rms(total) = 0.92696E-02 rms(broyden)= 0.92695E-02
rms(prec ) = 0.10158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9463
4.4081 2.5536 2.5536 2.4369 2.4369 1.7064 1.7064 1.5155 1.5155 0.5694
0.5694 1.1309 1.1309 0.8517 0.8517 0.9527 0.9527 0.7150 0.7150 0.0498
0.7056 0.7056 0.0199 0.6341 0.6341 0.3909 0.3909 0.1563 0.1563 0.2534
0.2534 0.4846 0.4846 0.5900 0.5900 0.4934 0.4934 0.3099 0.3922 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22485.39249714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41492658
PAW double counting = 18943.39163487 -18798.95542948
entropy T*S EENTRO = 0.03987769
eigenvalues EBANDS = -2148.40267919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60436582 eV
energy without entropy = -383.64424351 energy(sigma->0) = -383.61765838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.9351446E-03 (-0.7687434E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1621576 magnetization
Broyden mixing:
rms(total) = 0.81702E-02 rms(broyden)= 0.81684E-02
rms(prec ) = 0.88230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9271
4.2235 2.5989 2.5989 2.4314 2.4314 1.7377 1.7377 1.4829 1.4829 0.6310
0.6310 1.1349 1.1349 0.8337 0.8337 0.9564 0.9564 0.7245 0.7245 0.7304
0.7304 0.0339 0.0051 0.0255 0.3114 0.3114 0.5337 0.5337 0.1670 0.1670
0.5921 0.5921 0.5920 0.5920 0.4165 0.4165 0.4533 0.4533 0.3849 0.3849
0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.35106416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41873881
PAW double counting = 18944.50741704 -18800.07168387
entropy T*S EENTRO = 0.04233090
eigenvalues EBANDS = -2147.44897025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60343067 eV
energy without entropy = -383.64576157 energy(sigma->0) = -383.61754097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5445076E-04 (-0.5800069E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1619810 magnetization
Broyden mixing:
rms(total) = 0.61539E-02 rms(broyden)= 0.61532E-02
rms(prec ) = 0.67292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9429
5.1868 2.5475 2.5475 2.4331 2.4331 1.7364 1.7364 1.4726 1.4726 0.5943
0.5943 1.1147 1.1147 0.9082 0.9082 0.8196 0.8196 0.9321 0.9321 0.0464
0.7871 0.0209 0.2336 0.2336 0.5101 0.5101 0.3326 0.3326 0.1193 0.1193
0.6342 0.6342 0.5017 0.5017 0.5951 0.5951 0.6080 0.4365 0.4365 0.3495
0.3495 0.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.33947927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41875049
PAW double counting = 18944.56041942 -18800.12473357
entropy T*S EENTRO = 0.04231507
eigenvalues EBANDS = -2147.46055809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60348512 eV
energy without entropy = -383.64580019 energy(sigma->0) = -383.61759014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1551837E-03 (-0.2555646E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1619434 magnetization
Broyden mixing:
rms(total) = 0.58482E-02 rms(broyden)= 0.58479E-02
rms(prec ) = 0.64543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9732
6.1034 2.5785 2.5785 2.4276 2.4276 1.8206 1.6988 1.4942 1.4942 0.6373
0.6373 1.1120 1.1120 1.2146 0.8049 0.8049 0.9318 0.9318 0.9300 0.9300
0.5327 0.5327 0.0520 0.6425 0.6425 0.0212 0.4092 0.4092 0.1167 0.1167
0.2487 0.2487 0.5648 0.5648 0.4855 0.4855 0.6196 0.3387 0.3387 0.3545
0.4722 0.4722 0.5094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22486.12688537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41799352
PAW double counting = 18944.44531508 -18800.00962518
entropy T*S EENTRO = 0.04171316
eigenvalues EBANDS = -2147.67195237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60364031 eV
energy without entropy = -383.64535347 energy(sigma->0) = -383.61754469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1605886E-03 (-0.7192619E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1619750 magnetization
Broyden mixing:
rms(total) = 0.61260E-02 rms(broyden)= 0.61258E-02
rms(prec ) = 0.67967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9755
6.1205 2.5849 2.5849 2.4225 2.4225 1.8377 1.7321 1.4886 1.4886 0.6034
0.6034 1.3494 1.0107 1.0107 1.0522 1.0522 0.9968 0.9968 0.8285 0.8285
0.0518 0.5207 0.5207 0.0210 0.4024 0.4024 0.1184 0.1184 0.2543 0.2543
0.6438 0.6438 0.6482 0.6482 0.4908 0.4908 0.5772 0.5772 0.5357 0.3496
0.3496 0.3662 0.4600 0.4600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22485.93118097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41718715
PAW double counting = 18944.12035303 -18799.68452107
entropy T*S EENTRO = 0.04115525
eigenvalues EBANDS = -2147.86659513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60380089 eV
energy without entropy = -383.64495614 energy(sigma->0) = -383.61751931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1056287E-07 (-0.4140159E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1619750 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16143.05809526
-Hartree energ DENC = -22485.95632451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41737109
PAW double counting = 18944.13441244 -18799.69852708
entropy T*S EENTRO = 0.04118577
eigenvalues EBANDS = -2147.84171947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60380090 eV
energy without entropy = -383.64498668 energy(sigma->0) = -383.61752949
--------------------------------------------------------------------------------------------------------
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 -57.2174 2 -57.2680 3 -57.2664 4 -58.0020 5 -57.9137
6 -58.3371 7 -92.9085 8 -92.9126 9 -93.1289 10 -92.9269
11 -92.8999 12 -93.6273 13 -93.9227 14 -93.4253 15 -93.0161
16 -93.1489 17 -79.2326 18 -79.7071 19 -79.8779 20 -79.5005
21 -80.0937 22 -80.1778 23 -80.9095 24 -80.5944 25 -72.0772
26 -72.2841 27 -72.4372 28 -72.1693 29 -72.6705 30 -72.3179
31 -41.3413 32 -41.2643 33 -43.3054 34 -41.0751 35 -41.0399
36 -41.1005 37 -41.0862 38 -41.0743 39 -41.0905 40 -44.2148
41 -43.7796 42 -39.8882 43 -39.8027 44 -39.9452 45 -39.9316
46 -39.8547 47 -39.9146 48 -42.9918 49 -43.0175 50 -43.1164
51 -43.1388 52 -42.1145 53 -42.0453 54 -44.0626 55 -41.7047
56 -41.6535 57 -41.7474 58 -42.1489 59 -42.1208 60 -42.1023
61 -45.2025 62 -45.0127 63 -40.1714 64 -40.1475 65 -40.0923
66 -40.0619 67 -40.0914 68 -40.0814 69 -43.4008 70 -43.3518
71 -43.0875 72 -43.1050
E-fermi : -5.2982 XC(G=0): -1.0344 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4326 2.00000
2 -24.8859 2.00000
3 -24.6378 2.00000
4 -24.3850 2.00000
5 -24.0940 2.00000
6 -23.9838 2.00000
7 -23.7865 2.00000
8 -23.4480 2.00000
9 -20.8218 2.00000
10 -20.6118 2.00000
11 -20.5070 2.00000
12 -20.4337 2.00000
13 -19.8035 2.00000
14 -19.6466 2.00000
15 -17.6329 2.00000
16 -17.1517 2.00000
17 -16.7882 2.00000
18 -16.7473 2.00000
19 -16.2710 2.00000
20 -15.9830 2.00000
21 -14.2002 2.00000
22 -13.7957 2.00000
23 -13.5100 2.00000
24 -13.0352 2.00000
25 -12.9759 2.00000
26 -12.8608 2.00000
27 -12.7379 2.00000
28 -12.6229 2.00000
29 -12.2126 2.00000
30 -12.1233 2.00000
31 -11.7983 2.00000
32 -11.7052 2.00000
33 -11.5616 2.00000
34 -11.5137 2.00000
35 -11.4630 2.00000
36 -11.4100 2.00000
37 -10.9351 2.00000
38 -10.5903 2.00000
39 -10.4663 2.00000
40 -10.4097 2.00000
41 -10.2056 2.00000
42 -10.0951 2.00000
43 -9.8736 2.00000
44 -9.8120 2.00000
45 -9.7561 2.00000
46 -9.7194 2.00000
47 -9.6667 2.00000
48 -9.5878 2.00000
49 -9.5163 2.00000
50 -9.5003 2.00000
51 -9.3289 2.00000
52 -9.2204 2.00000
53 -9.1735 2.00000
54 -9.1164 2.00000
55 -8.9897 2.00000
56 -8.9264 2.00000
57 -8.8476 2.00000
58 -8.7855 2.00000
59 -8.6973 2.00000
60 -8.5376 2.00000
61 -8.5292 2.00000
62 -8.5068 2.00000
63 -8.4230 2.00000
64 -8.3131 2.00000
65 -8.2535 2.00000
66 -8.2075 2.00000
67 -8.0407 2.00000
68 -7.8698 2.00000
69 -7.8292 2.00000
70 -7.7069 2.00000
71 -7.6048 2.00000
72 -7.5158 2.00000
73 -7.4513 2.00000
74 -7.4273 2.00000
75 -7.3234 2.00000
76 -7.2421 2.00000
77 -7.2189 2.00000
78 -7.2023 2.00000
79 -7.0495 2.00000
80 -6.9558 2.00000
81 -6.7679 2.00000
82 -6.5951 2.00000
83 -6.4727 2.00000
84 -6.4456 2.00000
85 -6.2671 2.00000
86 -6.2437 2.00000
87 -6.1653 2.00000
88 -5.7865 2.00300
89 -5.7444 2.00708
90 -5.5010 2.05297
91 -5.4878 2.03763
92 -5.4326 1.89931
93 -1.0901 -0.00000
94 -0.6195 -0.00000
95 -0.4440 -0.00000
96 -0.3617 -0.00000
97 -0.3254 -0.00000
98 -0.2147 -0.00000
99 -0.1168 -0.00000
100 0.0992 0.00000
101 0.1337 0.00000
102 0.1376 0.00000
103 0.1799 0.00000
104 0.2945 0.00000
105 0.3238 0.00000
106 0.3746 0.00000
107 0.4304 0.00000
108 0.4493 0.00000
109 0.4944 0.00000
110 0.5256 0.00000
111 0.5491 0.00000
112 0.6080 0.00000
113 0.6346 0.00000
114 0.6350 0.00000
115 0.7219 0.00000
116 0.7323 0.00000
117 0.7476 0.00000
118 0.7868 0.00000
119 0.8202 0.00000
120 0.8734 0.00000
121 0.8860 0.00000
122 0.9288 0.00000
123 0.9483 0.00000
124 0.9641 0.00000
125 0.9910 0.00000
126 1.0209 0.00000
127 1.0569 0.00000
128 1.0671 0.00000
129 1.0939 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
10.158 13.507 0.001 -0.003 -0.002 -0.002 0.009 0.005
13.507 17.959 0.001 -0.004 -0.002 -0.003 0.012 0.007
0.001 0.001 -4.297 -0.002 0.001 8.408 0.004 -0.002
-0.003 -0.004 -0.002 -4.292 -0.002 0.004 8.400 0.003
-0.002 -0.002 0.001 -0.002 -4.291 -0.002 0.003 8.397
-0.002 -0.003 8.408 0.004 -0.002 -18.587 -0.008 0.004
0.009 0.012 0.004 8.400 0.003 -0.008 -18.571 -0.006
0.005 0.007 -0.002 0.003 8.397 0.004 -0.006 -18.565
total augmentation occupancy for first ion, spin component: 1
7.302 -3.100 0.059 -0.175 -0.101 0.008 -0.027 -0.016
-3.100 1.341 -0.042 0.139 0.080 -0.004 0.015 0.009
0.059 -0.042 1.596 -0.002 0.001 0.140 0.005 -0.003
-0.175 0.139 -0.002 1.598 -0.007 0.005 0.129 0.003
-0.101 0.080 0.001 -0.007 1.610 -0.003 0.003 0.127
0.008 -0.004 0.140 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.016 0.009 -0.003 0.003 0.127 -0.000 0.001 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 4696.68402 5595.34074 5851.02091 1741.11220 964.84691 -2186.43716
Hartree 6441.45985 7669.39337 8376.62060 1476.27230 793.88124 -2004.98514
E(xc) -723.16504 -723.93187 -725.16938 0.70658 0.40866 -0.19623
Local -13072.16873-15241.72864-16263.79517 -3192.14623 -1731.39764 4196.05165
n-local -65.64153 -63.00413 -66.56779 0.63269 0.40480 0.53407
augment 8.23770 9.78780 13.55246 -1.33020 -1.09300 -0.15320
Kinetic 2692.37367 2730.36225 2789.83483 -24.06847 -27.04082 -4.82498
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4573216 -11.0177376 -11.7407998 1.1788692 0.0101438 -0.0109874
in kB -1.6835896 -1.9613744 -2.0900937 0.2098619 0.0018058 -0.0019560
external PRESSURE = -1.9116859 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
-----------------------------------------------------------------------------------------------
0.117E+03 -.309E+02 0.113E+03 -.116E+03 0.302E+02 -.110E+03 -.167E+01 0.624E+00 -.296E+01 0.145E-02 0.425E-02 -.720E-01
0.432E-01 0.155E+03 -.761E+02 -.114E+01 -.152E+03 0.752E+02 0.108E+01 -.289E+01 0.885E+00 -.580E-02 -.882E-01 0.177E-01
0.306E+02 0.133E+03 0.268E+02 -.319E+02 -.130E+03 -.263E+02 0.119E+01 -.263E+01 -.510E+00 0.343E-01 -.250E-01 -.199E-01
-.187E+03 -.196E+02 0.552E+02 0.184E+03 0.199E+02 -.530E+02 0.295E+01 -.272E+00 -.216E+01 0.720E-02 -.659E-03 -.157E-02
-.111E+03 0.540E+02 -.176E+03 0.110E+03 -.532E+02 0.173E+03 0.731E+00 -.826E+00 0.270E+01 0.118E-01 -.455E-02 -.129E-02
-.126E+03 -.968E+02 -.138E+03 0.125E+03 0.961E+02 0.135E+03 0.909E+00 0.669E+00 0.265E+01 0.683E-02 0.190E-02 -.254E-03
0.350E+02 0.271E+02 -.130E+01 -.313E+02 -.282E+02 0.111E+01 -.355E+01 0.116E+01 0.239E+00 -.576E-01 -.364E-01 -.228E-01
0.730E+02 0.151E+02 0.476E+02 -.737E+02 -.180E+02 -.488E+02 0.884E+00 0.279E+01 0.119E+01 0.461E-01 0.317E-02 -.286E-01
0.173E+03 -.139E+03 -.224E+02 -.176E+03 0.141E+03 0.233E+02 0.238E+01 -.206E+01 -.968E+00 -.720E-01 -.583E-01 0.178E-01
0.616E+02 0.707E+02 -.137E+03 -.611E+02 -.717E+02 0.139E+03 -.383E+00 0.923E+00 -.230E+01 -.335E-01 0.111E-01 -.340E-01
0.895E+02 0.178E+03 0.109E+01 -.893E+02 -.180E+03 -.217E+01 -.462E-01 0.210E+01 0.108E+01 -.310E-01 0.255E-01 0.887E-02
-.131E+03 -.309E+01 -.464E+02 0.133E+03 0.481E+01 0.492E+02 -.199E+01 -.167E+01 -.282E+01 0.105E-01 -.407E-02 -.361E-02
-.132E+03 -.777E+02 -.328E+02 0.134E+03 0.762E+02 0.350E+02 -.228E+01 0.155E+01 -.222E+01 0.680E-02 0.197E-02 -.141E-02
-.142E+02 0.406E+02 0.189E+03 0.130E+02 -.420E+02 -.193E+03 0.122E+01 0.134E+01 0.353E+01 0.325E-03 -.180E-01 -.214E-02
0.330E+02 0.137E+03 -.685E+02 -.348E+02 -.139E+03 0.700E+02 0.170E+01 0.117E+01 -.161E+01 -.751E-02 -.217E-01 -.334E-01
-.144E+03 0.156E+03 -.509E+02 0.145E+03 -.157E+03 0.518E+02 -.162E+01 0.101E+01 -.982E+00 -.177E-01 -.815E-02 0.997E-03
0.908E+02 -.201E+03 -.278E+03 -.117E+03 0.208E+03 0.305E+03 0.266E+02 -.729E+01 -.267E+02 -.290E-01 0.446E-01 0.587E-01
0.172E+03 -.657E+02 0.662E+02 -.173E+03 0.640E+02 -.805E+02 0.105E+01 0.172E+01 0.143E+02 -.178E+00 -.560E-01 0.414E-02
0.349E+01 -.172E+03 -.230E+03 -.331E+02 0.173E+03 0.250E+03 0.295E+02 -.139E+01 -.196E+02 0.802E-01 0.276E-01 -.561E-02
0.143E+03 -.229E+03 0.263E+03 -.174E+03 0.248E+03 -.278E+03 0.308E+02 -.191E+02 0.149E+02 0.401E-01 0.226E-01 -.386E-01
0.576E+02 -.643E+02 0.153E+02 -.857E+02 0.422E+02 -.141E+02 0.281E+02 0.218E+02 -.121E+01 0.249E-01 -.168E-02 -.101E-01
-.129E+03 0.644E+02 0.978E+02 0.132E+03 -.664E+02 -.964E+02 -.379E+01 0.217E+01 -.136E+01 0.888E-02 -.166E-01 -.748E-02
0.876E+02 -.250E+03 0.326E+02 -.101E+03 0.220E+03 -.346E+02 0.139E+02 0.297E+02 0.207E+01 0.135E-01 0.619E-02 -.401E-02
-.225E+03 -.211E+03 0.190E+03 0.218E+03 0.199E+03 -.225E+03 0.631E+01 0.113E+02 0.358E+02 0.782E-02 0.354E-02 -.149E-02
0.131E+03 0.520E+02 -.532E+02 -.130E+03 -.530E+02 0.536E+02 -.603E+00 0.100E+01 -.405E+00 -.668E-01 -.228E-01 0.838E-03
0.144E+03 0.103E+03 0.161E+03 -.145E+03 -.118E+03 -.160E+03 0.128E+01 0.149E+02 -.144E+01 -.264E-01 -.165E-01 0.280E-01
0.193E+03 -.202E+02 -.108E+03 -.189E+03 0.112E+02 0.119E+03 -.409E+01 0.904E+01 -.114E+02 0.760E-02 -.157E-01 -.906E-02
-.669E+02 0.133E+03 0.335E+02 0.670E+02 -.134E+03 -.341E+02 -.130E+00 0.977E+00 0.635E+00 -.185E-01 -.231E-01 -.118E-01
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0.705E+02 0.178E+03 0.802E+02 -.760E+02 -.183E+03 -.671E+02 0.555E+01 0.442E+01 -.129E+02 -.126E-02 -.899E-02 0.839E-02
0.414E+02 0.363E+02 0.706E+02 -.429E+02 -.397E+02 -.744E+02 0.147E+01 0.338E+01 0.378E+01 -.697E-02 -.115E-01 -.207E-01
0.541E+02 -.714E+02 0.391E+02 -.564E+02 0.760E+02 -.403E+02 0.226E+01 -.464E+01 0.127E+01 -.927E-02 0.155E-01 -.152E-01
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0.150E+02 0.759E+02 0.285E+02 -.163E+02 -.796E+02 -.320E+02 0.127E+01 0.380E+01 0.357E+01 -.823E-02 -.215E-01 -.872E-02
0.197E+02 0.454E+02 -.702E+02 -.220E+02 -.468E+02 0.749E+02 0.229E+01 0.138E+01 -.467E+01 -.121E-01 -.165E-01 0.158E-01
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0.272E+02 0.499E+02 0.634E+02 -.285E+02 -.523E+02 -.678E+02 0.130E+01 0.235E+01 0.459E+01 0.502E-02 -.635E-02 -.619E-02
0.773E+01 0.672E+02 -.423E+02 -.865E+01 -.706E+02 0.462E+02 0.846E+00 0.347E+01 -.398E+01 0.795E-02 -.764E-02 -.297E-02
-.791E+02 -.509E+02 -.497E+02 0.870E+02 0.533E+02 0.507E+02 -.786E+01 -.239E+01 -.102E+01 0.111E-01 0.348E-02 -.758E-04
-.587E+02 -.323E+02 0.608E+02 0.667E+02 0.323E+02 -.626E+02 -.802E+01 -.105E+00 0.180E+01 0.566E-02 0.161E-02 -.446E-02
0.266E+02 -.496E+02 -.381E+02 -.267E+02 0.514E+02 0.406E+02 0.570E-01 -.186E+01 -.246E+01 -.143E-01 -.889E-02 0.197E-02
0.543E+02 -.402E+02 0.319E+02 -.561E+02 0.414E+02 -.341E+02 0.179E+01 -.118E+01 0.223E+01 -.850E-02 -.961E-02 0.359E-02
0.228E+02 0.527E+02 -.278E+02 -.232E+02 -.557E+02 0.283E+02 0.422E+00 0.303E+01 -.495E+00 -.345E-02 0.865E-02 -.585E-02
-.671E+01 -.640E+01 -.515E+02 0.870E+01 0.760E+01 0.536E+02 -.198E+01 -.120E+01 -.208E+01 -.123E-01 -.322E-02 -.646E-02
-.118E+02 0.554E+02 -.202E+01 0.144E+02 -.569E+02 0.221E+01 -.266E+01 0.152E+01 -.189E+00 -.140E-01 0.254E-02 -.316E-03
0.482E+02 0.504E+02 -.469E+01 -.505E+02 -.523E+02 0.549E+01 0.230E+01 0.188E+01 -.804E+00 0.223E-02 0.904E-02 0.261E-04
-.303E+02 -.296E+01 0.686E+02 0.361E+02 0.495E+01 -.725E+02 -.574E+01 -.198E+01 0.387E+01 -.172E-01 -.708E-02 0.958E-02
0.885E+02 -.224E+02 0.491E+02 -.945E+02 0.257E+02 -.515E+02 0.597E+01 -.323E+01 0.240E+01 0.792E-02 -.788E-02 0.916E-02
0.337E+02 -.794E+02 -.320E+02 -.339E+02 0.864E+02 0.337E+02 0.163E+00 -.699E+01 -.169E+01 0.287E-03 -.206E-01 -.576E-02
0.933E+02 0.173E+02 0.232E+02 -.993E+02 -.193E+02 -.267E+02 0.596E+01 0.199E+01 0.348E+01 0.172E-01 0.324E-02 0.698E-02
-.986E+02 0.152E+02 -.732E+01 0.104E+03 -.170E+02 0.859E+01 -.480E+01 0.179E+01 -.131E+01 0.136E-02 -.121E-03 -.151E-03
-.370E+02 -.878E+01 0.836E+02 0.369E+02 0.882E+01 -.889E+02 0.113E+00 -.321E-01 0.529E+01 0.144E-02 -.146E-03 -.548E-03
0.967E+01 -.921E+02 0.979E+01 -.903E+01 0.100E+03 -.103E+02 -.481E+00 -.792E+01 0.526E+00 0.364E-02 0.972E-03 -.142E-02
-.781E+02 0.379E+02 -.387E+02 0.828E+02 -.405E+02 0.389E+02 -.468E+01 0.263E+01 -.255E+00 0.185E-02 -.984E-03 -.199E-03
0.168E+02 0.508E+02 -.567E+02 -.206E+02 -.543E+02 0.582E+02 0.384E+01 0.349E+01 -.151E+01 0.324E-02 -.183E-02 -.353E-03
-.249E+02 -.299E+02 -.774E+02 0.250E+02 0.337E+02 0.810E+02 -.115E+00 -.390E+01 -.367E+01 0.293E-02 -.447E-03 0.184E-03
-.153E+02 -.768E+02 -.410E+02 0.146E+02 0.820E+02 0.424E+02 0.760E+00 -.512E+01 -.140E+01 0.145E-02 0.743E-03 -.116E-04
-.867E+02 -.604E+01 -.330E+02 0.919E+02 0.492E+01 0.338E+02 -.522E+01 0.111E+01 -.748E+00 0.145E-02 0.249E-03 -.358E-05
0.499E+00 0.613E+01 -.708E+02 -.327E+01 -.910E+01 0.744E+02 0.277E+01 0.296E+01 -.356E+01 0.196E-02 0.381E-03 0.162E-03
0.407E+02 -.124E+03 0.858E+01 -.436E+02 0.131E+03 -.903E+01 0.291E+01 -.779E+01 0.447E+00 0.190E-02 0.128E-02 -.615E-03
-.824E+02 -.961E+02 -.178E+02 0.871E+02 0.102E+03 0.207E+02 -.470E+01 -.618E+01 -.298E+01 0.105E-02 0.439E-03 -.231E-03
0.345E+02 0.933E+01 0.467E+02 -.374E+02 -.936E+01 -.475E+02 0.296E+01 0.454E-01 0.899E+00 0.214E-02 -.533E-02 -.976E-03
-.321E+02 -.493E+01 0.642E+02 0.339E+02 0.561E+01 -.667E+02 -.182E+01 -.665E+00 0.242E+01 -.886E-03 -.241E-02 -.247E-04
-.130E+02 0.541E+02 -.348E+02 0.142E+02 -.562E+02 0.367E+02 -.117E+01 0.211E+01 -.190E+01 -.245E-02 -.157E-03 -.619E-02
0.330E+02 0.197E+02 -.227E+02 -.353E+02 -.181E+02 0.241E+02 0.232E+01 -.156E+01 -.137E+01 0.327E-02 -.645E-02 -.634E-02
-.375E+02 0.240E+02 -.495E+02 0.381E+02 -.238E+02 0.525E+02 -.567E+00 -.223E+00 -.301E+01 -.151E-02 -.129E-02 0.249E-04
-.324E+02 0.597E+02 0.878E+01 0.327E+02 -.626E+02 -.962E+01 -.268E+00 0.294E+01 0.848E+00 -.347E-02 -.113E-02 -.494E-03
-.754E+02 -.484E+02 -.250E+02 0.783E+02 0.541E+02 0.283E+02 -.291E+01 -.574E+01 -.326E+01 0.162E-02 0.314E-02 0.204E-02
-.475E+02 0.588E+01 0.873E+02 0.481E+02 -.552E+01 -.944E+02 -.691E+00 -.361E+00 0.715E+01 -.536E-03 -.539E-03 -.485E-02
0.599E+02 -.443E+01 0.614E+02 -.648E+02 0.774E+01 -.658E+02 0.485E+01 -.325E+01 0.430E+01 0.126E-01 -.944E-02 0.110E-01
-.313E+02 0.785E+02 0.506E+02 0.351E+02 -.837E+02 -.543E+02 -.366E+01 0.515E+01 0.355E+01 -.910E-02 0.124E-01 0.954E-02
-----------------------------------------------------------------------------------------------
-.104E+03 -.579E+02 0.620E+01 0.277E-12 0.426E-12 0.426E-13 0.104E+03 0.583E+02 -.602E+01 -.211E+00 -.362E+00 -.192E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.97383 11.31982 6.18784 -0.141166 -0.037291 0.058254
10.84065 9.08281 8.36814 -0.024619 0.004436 -0.002302
13.73351 9.90917 5.90288 -0.097578 -0.069970 -0.022750
18.76362 12.53626 5.25586 0.054495 -0.016286 0.014839
17.79204 10.64459 7.54382 0.014983 0.012863 -0.001638
19.12756 14.64345 7.56368 0.007802 0.008299 0.012890
10.27225 10.78790 7.84593 0.082689 0.003536 0.029897
12.81493 11.53113 6.12162 0.152308 -0.099138 -0.018321
7.11193 10.84062 8.36063 0.048109 0.095954 -0.040452
5.84799 9.11543 10.48382 0.032555 -0.025020 0.040105
6.53807 7.92763 7.74683 0.025409 -0.043102 0.010433
17.48155 11.28638 5.81887 -0.031429 0.055198 -0.003882
18.58573 14.30357 5.80625 0.013615 -0.010007 -0.004026
17.28912 8.78729 3.71677 0.004258 -0.088855 0.035620
16.35591 6.09941 4.71803 -0.047725 -0.052238 -0.122041
19.30188 6.71785 4.74354 -0.019086 0.000568 -0.011478
10.66850 11.92138 8.98872 0.007689 -0.020300 -0.030691
8.62609 10.75554 7.74061 -0.134909 0.006197 0.012183
13.20510 12.23798 7.60066 -0.067700 -0.024851 0.054647
13.19127 12.57480 4.88117 -0.102175 -0.041558 0.002618
15.99921 12.05235 5.73957 -0.007228 -0.199138 0.024522
17.48289 9.99718 4.81086 -0.019978 0.065919 0.020956
16.93863 14.60149 5.63396 0.040353 0.028354 0.008734
19.41424 15.29051 4.75773 0.007381 0.030805 -0.016905
6.52322 9.28164 8.87290 -0.009672 -0.046332 0.002143
6.35579 8.35111 6.09098 0.023626 0.010688 -0.021151
4.33487 9.89397 10.78942 0.007479 0.012707 0.000135
17.66627 7.22418 4.36372 -0.019731 0.091271 -0.001053
20.53378 7.64163 3.97600 0.029972 0.036788 -0.069411
15.64109 5.23808 3.40883 0.027524 0.069965 0.227019
10.67416 10.60515 5.40371 -0.001370 -0.012440 -0.007347
10.50721 12.28526 5.93221 -0.030264 0.044406 -0.011165
11.56427 12.28926 8.84224 0.000299 -0.006627 -0.000211
10.58015 8.31084 7.62803 -0.001812 0.007833 0.003101
10.36889 8.80578 9.32349 -0.001129 0.003472 -0.008252
11.93028 9.05791 8.51722 0.000926 0.003133 0.003610
14.81096 10.10385 5.85667 -0.049524 -0.056569 0.016239
13.45278 9.42604 4.95095 -0.042102 -0.000041 0.115712
13.55003 9.19963 6.72609 -0.062867 0.039721 -0.091611
14.13175 12.50974 7.70007 0.043468 -0.041448 -0.008457
14.14466 12.57331 4.68546 0.058216 -0.079214 -0.069771
7.06055 11.72692 9.56450 0.006040 -0.007620 -0.014705
6.24469 11.40582 7.28585 0.014996 -0.009913 0.011435
5.64771 7.65319 10.69958 0.007889 0.012259 -0.009643
6.79436 9.69863 11.47605 -0.001739 -0.001013 -0.013938
7.83710 7.19482 7.83438 -0.017436 0.012972 -0.000551
5.41067 7.03465 8.14659 -0.004423 0.009709 0.000682
7.16616 8.64469 5.55059 -0.007506 -0.003669 0.004617
5.51622 8.81923 5.75914 -0.013909 0.011056 -0.007393
4.31210 10.88675 11.01250 0.002861 0.003012 0.001208
3.49476 9.61980 10.28492 -0.014623 -0.008205 -0.006184
19.76392 12.16903 5.53739 0.068188 0.029539 -0.029586
18.73039 12.54928 4.15172 0.027626 0.003869 -0.008466
16.08481 13.02764 5.67480 0.163062 0.295697 -0.003595
18.75482 10.11218 7.58697 -0.008082 -0.007635 0.029001
17.00541 9.93605 7.84541 0.001390 0.012587 -0.016305
17.81724 11.45631 8.28710 -0.000045 -0.006706 -0.008618
18.96983 15.69917 7.83595 0.000742 -0.003127 0.001601
20.19539 14.41552 7.70401 -0.000900 -0.002261 0.003830
18.55813 14.03278 8.28031 -0.000943 -0.002597 -0.000479
16.62218 15.51716 5.58880 -0.006092 0.010423 -0.003660
19.95246 16.00384 5.13282 0.003512 0.011651 -0.005813
15.85959 8.74702 3.28652 0.010440 0.008608 0.002577
18.16740 9.10769 2.55653 0.004074 0.011022 -0.011468
16.95506 5.08343 5.63400 -0.000519 0.006375 0.012020
15.25070 6.85978 5.36619 0.011969 -0.000184 -0.000639
19.58055 6.84006 6.20529 0.008048 0.003458 0.016821
19.41686 5.28924 4.32066 0.008184 0.010578 0.005123
20.93301 8.45816 4.43057 -0.007974 -0.027608 -0.015656
20.62365 7.70061 2.96361 -0.012481 -0.002420 0.080782
14.97399 5.69938 2.79964 -0.080811 0.052045 -0.077272
16.16131 4.52795 2.90510 0.067372 -0.083589 -0.066470
-----------------------------------------------------------------------------------
total drift: 0.028035 0.027340 -0.017620
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.6038009043 eV
energy without entropy= -383.6449866755 energy(sigma->0) = -383.61752949
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.499 0.013 2.184
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.496 0.013 2.181
5 0.672 1.505 0.017 2.194
6 0.671 1.505 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.674 0.961 0.315 1.949
9 0.673 0.965 0.275 1.913
10 0.679 0.981 0.236 1.895
11 0.679 0.980 0.236 1.896
12 0.664 0.958 0.335 1.958
13 0.672 0.960 0.317 1.949
14 0.672 0.964 0.276 1.911
15 0.678 0.980 0.236 1.894
16 0.679 0.979 0.239 1.897
17 1.245 2.949 0.011 4.204
18 1.233 2.980 0.004 4.218
19 1.243 2.947 0.010 4.200
20 1.247 2.941 0.011 4.199
21 1.244 2.955 0.010 4.208
22 1.230 2.989 0.004 4.223
23 1.240 2.957 0.010 4.207
24 1.245 2.945 0.010 4.201
25 0.976 2.187 0.006 3.169
26 0.962 2.239 0.014 3.214
27 0.965 2.230 0.014 3.208
28 0.974 2.196 0.006 3.176
29 0.959 2.242 0.013 3.215
30 0.962 2.240 0.014 3.216
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.165
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.153 0.006 0.000 0.160
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.154
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 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.09 55.81 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508462. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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): 450.965
User time (sec): 440.604
System time (sec): 10.360
Elapsed time (sec): 451.076
Maximum memory used (kb): 3081704.
Average memory used (kb): N/A
Minor page faults: 474556
Major page faults: 0
Voluntary context switches: 4957