./iterations/neb0_image08_iter24_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 01:56:41
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 0.371 0.582 0.411- 32 1.10 31 1.10 8 1.85 7 1.87
2 0.367 0.469 0.557- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.459 0.504 0.393- 37 1.09 39 1.10 38 1.11 8 1.90
4 0.623 0.612 0.351- 52 1.11 53 1.11 13 1.86 12 1.88
5 0.588 0.517 0.504- 57 1.10 56 1.10 55 1.11 12 1.88
6 0.632 0.717 0.506- 60 1.10 59 1.10 58 1.10 13 1.86
7 0.348 0.555 0.522- 17 1.66 18 1.66 1 1.87 2 1.87
8 0.432 0.590 0.407- 20 1.66 19 1.68 1 1.85 3 1.90
9 0.243 0.557 0.556- 43 1.49 42 1.50 18 1.63 25 1.75
10 0.201 0.471 0.698- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.224 0.412 0.515- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.579 0.551 0.389- 22 1.65 21 1.67 5 1.88 4 1.88
13 0.614 0.700 0.388- 24 1.65 23 1.69 6 1.86 4 1.86
14 0.570 0.425 0.250- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.539 0.290 0.316- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.637 0.321 0.317- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.362 0.611 0.598- 33 0.98 7 1.66
18 0.293 0.553 0.515- 9 1.63 7 1.66
19 0.446 0.626 0.505- 40 0.97 8 1.68
20 0.445 0.643 0.326- 41 0.97 8 1.66
21 0.532 0.597 0.384- 54 0.98 12 1.67
22 0.577 0.486 0.322- 12 1.65 14 1.65
23 0.559 0.717 0.377- 61 0.97 13 1.69
24 0.641 0.750 0.318- 62 0.97 13 1.65
25 0.223 0.479 0.590- 9 1.75 10 1.75 11 1.76
26 0.218 0.433 0.405- 49 1.02 48 1.02 11 1.72
27 0.151 0.510 0.718- 51 1.02 50 1.02 10 1.73
28 0.583 0.346 0.292- 14 1.73 16 1.76 15 1.76
29 0.678 0.367 0.266- 69 1.01 70 1.02 16 1.72
30 0.515 0.247 0.229- 71 1.02 72 1.02 15 1.72
31 0.362 0.546 0.359- 1 1.10
32 0.356 0.630 0.394- 1 1.10
33 0.391 0.630 0.588- 17 0.98
34 0.359 0.431 0.507- 2 1.10
35 0.352 0.456 0.620- 2 1.10
36 0.404 0.468 0.567- 2 1.10
37 0.495 0.513 0.390- 3 1.09
38 0.450 0.481 0.328- 3 1.11
39 0.452 0.470 0.448- 3 1.10
40 0.477 0.640 0.513- 19 0.97
41 0.476 0.644 0.307- 20 0.97
42 0.241 0.602 0.636- 9 1.50
43 0.214 0.586 0.485- 9 1.49
44 0.194 0.398 0.712- 10 1.49
45 0.233 0.500 0.764- 10 1.49
46 0.267 0.375 0.521- 11 1.49
47 0.186 0.367 0.542- 11 1.49
48 0.245 0.447 0.369- 26 1.02
49 0.190 0.456 0.383- 26 1.02
50 0.150 0.560 0.733- 27 1.02
51 0.123 0.496 0.684- 27 1.02
52 0.656 0.594 0.369- 4 1.11
53 0.619 0.612 0.277- 4 1.11
54 0.537 0.645 0.380- 21 0.98
55 0.620 0.489 0.509- 5 1.11
56 0.561 0.482 0.523- 5 1.10
57 0.588 0.558 0.554- 5 1.10
58 0.626 0.770 0.524- 6 1.10
59 0.667 0.706 0.515- 6 1.10
60 0.613 0.686 0.553- 6 1.10
61 0.548 0.762 0.374- 23 0.97
62 0.659 0.785 0.343- 24 0.97
63 0.523 0.422 0.221- 14 1.49
64 0.600 0.440 0.172- 14 1.49
65 0.559 0.239 0.377- 15 1.49
66 0.502 0.328 0.359- 15 1.49
67 0.647 0.327 0.415- 16 1.49
68 0.641 0.249 0.289- 16 1.49
69 0.692 0.408 0.297- 29 1.01
70 0.681 0.370 0.199- 29 1.02
71 0.493 0.270 0.188- 30 1.02
72 0.533 0.211 0.195- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.370975570 0.581603760 0.411405290
0.367313910 0.469417400 0.556596500
0.459058720 0.504495870 0.392763570
0.622603740 0.612178210 0.351088740
0.587791100 0.516785670 0.504258790
0.631526260 0.717007110 0.505679660
0.348473060 0.554708600 0.521834670
0.432249430 0.589991780 0.407456160
0.243189990 0.557371640 0.556087840
0.200978330 0.471065180 0.697751310
0.223979410 0.411652160 0.515205050
0.578705150 0.551162090 0.389051510
0.614344480 0.700221210 0.388412780
0.570336220 0.424513990 0.249603700
0.539137720 0.289809120 0.315831470
0.637369900 0.320699440 0.317433820
0.361555170 0.611369310 0.597954620
0.293253730 0.552755820 0.514962000
0.446140330 0.625803560 0.504880560
0.444961910 0.642897810 0.325878500
0.532155410 0.596794320 0.384013180
0.577076150 0.485868690 0.322364040
0.559368990 0.716960340 0.376797810
0.641057580 0.749729660 0.318330230
0.223410880 0.479301050 0.590313360
0.217855560 0.432627210 0.404685750
0.150534490 0.509989250 0.718087770
0.582792480 0.346175790 0.292317910
0.678384060 0.366950280 0.266237070
0.515357000 0.246703530 0.228757000
0.361738560 0.545548680 0.359112450
0.355947360 0.629988490 0.394280000
0.391441840 0.629692080 0.588106320
0.358712310 0.430788300 0.507228740
0.351574120 0.455605130 0.620363090
0.403670070 0.468152640 0.566575040
0.494828740 0.512781800 0.390339650
0.449794990 0.481484910 0.328181250
0.452251390 0.469654540 0.448184330
0.476783430 0.639925190 0.512720920
0.475872810 0.643660380 0.306597990
0.241384150 0.601632030 0.636339530
0.214209900 0.585526920 0.484523170
0.194295290 0.397936750 0.712106530
0.232534960 0.500198100 0.763841290
0.267216630 0.375025080 0.521055630
0.186370720 0.367029330 0.541815510
0.244895930 0.447485230 0.368799570
0.189946930 0.456245300 0.382698410
0.149770460 0.559646030 0.732872780
0.122554460 0.496301540 0.684411900
0.656394150 0.594348360 0.369138040
0.619033020 0.612118360 0.277494130
0.537435000 0.645101770 0.379656630
0.619700600 0.489390920 0.508926650
0.560884980 0.481872520 0.523133820
0.588060230 0.557538900 0.553711990
0.626272610 0.769773900 0.523699790
0.667110260 0.705533420 0.514838560
0.612559270 0.686373240 0.553362940
0.548132530 0.762313360 0.373572220
0.659074870 0.785177470 0.343342640
0.522686790 0.422250610 0.220594360
0.599527580 0.440176710 0.171768060
0.559149760 0.238952150 0.376870970
0.502331360 0.327819430 0.358977130
0.646668360 0.326790990 0.414948210
0.641220090 0.249283700 0.289273220
0.691797000 0.407613770 0.296542700
0.681403830 0.369821380 0.198902950
0.493010870 0.269728650 0.187810130
0.532737390 0.211038360 0.194791670
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)
0.37097557 0.58160376 0.41140529
0.36731391 0.46941740 0.55659650
0.45905872 0.50449587 0.39276357
0.62260374 0.61217821 0.35108874
0.58779110 0.51678567 0.50425879
0.63152626 0.71700711 0.50567966
0.34847306 0.55470860 0.52183467
0.43224943 0.58999178 0.40745616
0.24318999 0.55737164 0.55608784
0.20097833 0.47106518 0.69775131
0.22397941 0.41165216 0.51520505
0.57870515 0.55116209 0.38905151
0.61434448 0.70022121 0.38841278
0.57033622 0.42451399 0.24960370
0.53913772 0.28980912 0.31583147
0.63736990 0.32069944 0.31743382
0.36155517 0.61136931 0.59795462
0.29325373 0.55275582 0.51496200
0.44614033 0.62580356 0.50488056
0.44496191 0.64289781 0.32587850
0.53215541 0.59679432 0.38401318
0.57707615 0.48586869 0.32236404
0.55936899 0.71696034 0.37679781
0.64105758 0.74972966 0.31833023
0.22341088 0.47930105 0.59031336
0.21785556 0.43262721 0.40468575
0.15053449 0.50998925 0.71808777
0.58279248 0.34617579 0.29231791
0.67838406 0.36695028 0.26623707
0.51535700 0.24670353 0.22875700
0.36173856 0.54554868 0.35911245
0.35594736 0.62998849 0.39428000
0.39144184 0.62969208 0.58810632
0.35871231 0.43078830 0.50722874
0.35157412 0.45560513 0.62036309
0.40367007 0.46815264 0.56657504
0.49482874 0.51278180 0.39033965
0.44979499 0.48148491 0.32818125
0.45225139 0.46965454 0.44818433
0.47678343 0.63992519 0.51272092
0.47587281 0.64366038 0.30659799
0.24138415 0.60163203 0.63633953
0.21420990 0.58552692 0.48452317
0.19429529 0.39793675 0.71210653
0.23253496 0.50019810 0.76384129
0.26721663 0.37502508 0.52105563
0.18637072 0.36702933 0.54181551
0.24489593 0.44748523 0.36879957
0.18994693 0.45624530 0.38269841
0.14977046 0.55964603 0.73287278
0.12255446 0.49630154 0.68441190
0.65639415 0.59434836 0.36913804
0.61903302 0.61211836 0.27749413
0.53743500 0.64510177 0.37965663
0.61970060 0.48939092 0.50892665
0.56088498 0.48187252 0.52313382
0.58806023 0.55753890 0.55371199
0.62627261 0.76977390 0.52369979
0.66711026 0.70553342 0.51483856
0.61255927 0.68637324 0.55336294
0.54813253 0.76231336 0.37357222
0.65907487 0.78517747 0.34334264
0.52268679 0.42225061 0.22059436
0.59952758 0.44017671 0.17176806
0.55914976 0.23895215 0.37687097
0.50233136 0.32781943 0.35897713
0.64666836 0.32679099 0.41494821
0.64122009 0.24928370 0.28927322
0.69179700 0.40761377 0.29654270
0.68140383 0.36982138 0.19890295
0.49301087 0.26972865 0.18781013
0.53273739 0.21103836 0.19479167
position of ions in cartesian coordinates (Angst):
11.12926710 11.63207520 6.17107935
11.01941730 9.38834800 8.34894750
13.77176160 10.08991740 5.89145355
18.67811220 12.24356420 5.26633110
17.63373300 10.33571340 7.56388185
18.94578780 14.34014220 7.58519490
10.45419180 11.09417200 7.82752005
12.96748290 11.79983560 6.11184240
7.29569970 11.14743280 8.34131760
6.02934990 9.42130360 10.46626965
6.71938230 8.23304320 7.72807575
17.36115450 11.02324180 5.83577265
18.43033440 14.00442420 5.82619170
17.11008660 8.49027980 3.74405550
16.17413160 5.79618240 4.73747205
19.12109700 6.41398880 4.76150730
10.84665510 12.22738620 8.96931930
8.79761190 11.05511640 7.72443000
13.38420990 12.51607120 7.57320840
13.34885730 12.85795620 4.88817750
15.96466230 11.93588640 5.76019770
17.31228450 9.71737380 4.83546060
16.78106970 14.33920680 5.65196715
19.23172740 14.99459320 4.77495345
6.70232640 9.58602100 8.85470040
6.53566680 8.65254420 6.07028625
4.51603470 10.19978500 10.77131655
17.48377440 6.92351580 4.38476865
20.35152180 7.33900560 3.99355605
15.46071000 4.93407060 3.43135500
10.85215680 10.91097360 5.38668675
10.67842080 12.59976980 5.91420000
11.74325520 12.59384160 8.82159480
10.76136930 8.61576600 7.60843110
10.54722360 9.11210260 9.30544635
12.11010210 9.36305280 8.49862560
14.84486220 10.25563600 5.85509475
13.49384970 9.62969820 4.92271875
13.56754170 9.39309080 6.72276495
14.30350290 12.79850380 7.69081380
14.27618430 12.87320760 4.59896985
7.24152450 12.03264060 9.54509295
6.42629700 11.71053840 7.26784755
5.82885870 7.95873500 10.68159795
6.97604880 10.00396200 11.45761935
8.01649890 7.50050160 7.81583445
5.59112160 7.34058660 8.12723265
7.34687790 8.94970460 5.53199355
5.69840790 9.12490600 5.74047615
4.49311380 11.19292060 10.99309170
3.67663380 9.92603080 10.26617850
19.69182450 11.88696720 5.53707060
18.57099060 12.24236720 4.16241195
16.12305000 12.90203540 5.69484945
18.59101800 9.78781840 7.63389975
16.82654940 9.63745040 7.84700730
17.64180690 11.15077800 8.30567985
18.78817830 15.39547800 7.85549685
20.01330780 14.11066840 7.72257840
18.37677810 13.72746480 8.30044410
16.44397590 15.24626720 5.60358330
19.77224610 15.70354940 5.15013960
15.68060370 8.44501220 3.30891540
17.98582740 8.80353420 2.57652090
16.77449280 4.77904300 5.65306455
15.06994080 6.55638860 5.38465695
19.40005080 6.53581980 6.22422315
19.23660270 4.98567400 4.33909830
20.75391000 8.15227540 4.44814050
20.44211490 7.39642760 2.98354425
14.79032610 5.39457300 2.81715195
15.98212170 4.22076720 2.92187505
--------------------------------------------------------------------------------------------------------
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 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2381
Maximum index for augmentation-charges 4253 (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 : 306
total energy-change (2. order) : 0.1630431E+04 (-0.4227062E+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 = 16651.14237869
-Hartree energ DENC = -22166.66740116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43819938
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01522651
eigenvalues EBANDS = -924.34758779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1630.43076782 eV
energy without entropy = 1630.41554131 energy(sigma->0) = 1630.42569232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1325214E+04 (-0.1246305E+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 = 16651.14237869
-Hartree energ DENC = -22166.66740116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43819938
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00538076
eigenvalues EBANDS = -2249.54123626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.21651208 eV
energy without entropy = 305.22189284 energy(sigma->0) = 305.21830567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6593279E+03 (-0.6544006E+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 = 16651.14237869
-Hartree energ DENC = -22166.66740116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43819938
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02580227
eigenvalues EBANDS = -2908.90035125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.11141987 eV
energy without entropy = -354.13722215 energy(sigma->0) = -354.12002063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7853914E+02 (-0.7823798E+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 = 16651.14237869
-Hartree energ DENC = -22166.66740116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43819938
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03417278
eigenvalues EBANDS = -2987.44786399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.65056211 eV
energy without entropy = -432.68473489 energy(sigma->0) = -432.66195304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1792480E+01 (-0.1789088E+01)
number of electron 184.0000010 magnetization
augmentation part 8.2961935 magnetization
Broyden mixing:
rms(total) = 0.42537E+01 rms(broyden)= 0.42512E+01
rms(prec ) = 0.44130E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22166.66740116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43819938
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03452444
eigenvalues EBANDS = -2989.24069537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.44304182 eV
energy without entropy = -434.47756627 energy(sigma->0) = -434.45454997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4573139E+02 (-0.1475741E+02)
number of electron 184.0000011 magnetization
augmentation part 6.4222942 magnetization
Broyden mixing:
rms(total) = 0.20746E+01 rms(broyden)= 0.20738E+01
rms(prec ) = 0.21125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
1.1549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22590.83841221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.62148584
PAW double counting = 10115.89418332 -9970.40793863
entropy T*S EENTRO = 0.04272979
eigenvalues EBANDS = -2539.40778497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.71165257 eV
energy without entropy = -388.75438236 energy(sigma->0) = -388.72589583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3490100E+01 (-0.1244426E+01)
number of electron 184.0000012 magnetization
augmentation part 6.1232777 magnetization
Broyden mixing:
rms(total) = 0.10330E+01 rms(broyden)= 0.10327E+01
rms(prec ) = 0.10578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
1.2910 1.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22732.27458506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.84249034
PAW double counting = 15034.34536544 -14889.62010033
entropy T*S EENTRO = 0.04470700
eigenvalues EBANDS = -2401.94351403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.22155235 eV
energy without entropy = -385.26625935 energy(sigma->0) = -385.23645469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1434703E+01 (-0.1864589E+00)
number of electron 184.0000012 magnetization
augmentation part 6.2185578 magnetization
Broyden mixing:
rms(total) = 0.41802E+00 rms(broyden)= 0.41797E+00
rms(prec ) = 0.43695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
2.3071 1.0837 1.0837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22804.73478378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.77737704
PAW double counting = 17229.05716094 -17084.55252329
entropy T*S EENTRO = 0.04608040
eigenvalues EBANDS = -2331.76424465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.78684905 eV
energy without entropy = -383.83292945 energy(sigma->0) = -383.80220919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5535077E+00 (-0.7885767E-01)
number of electron 184.0000011 magnetization
augmentation part 6.1860956 magnetization
Broyden mixing:
rms(total) = 0.97469E-01 rms(broyden)= 0.97354E-01
rms(prec ) = 0.11742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3687
2.3002 1.1814 0.9967 0.9967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22889.41639353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06396124
PAW double counting = 18923.97038470 -18779.78564523
entropy T*S EENTRO = 0.02963251
eigenvalues EBANDS = -2250.47936530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23334133 eV
energy without entropy = -383.26297384 energy(sigma->0) = -383.24321883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5262048E-01 (-0.1323185E-01)
number of electron 184.0000011 magnetization
augmentation part 6.1784882 magnetization
Broyden mixing:
rms(total) = 0.76140E-01 rms(broyden)= 0.76052E-01
rms(prec ) = 0.92778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
2.2628 1.3888 1.0294 1.0294 0.6807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22907.41995890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47570763
PAW double counting = 18953.19948869 -18808.96491636
entropy T*S EENTRO = 0.03732644
eigenvalues EBANDS = -2232.89245264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18072086 eV
energy without entropy = -383.21804730 energy(sigma->0) = -383.19316300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2708002E-01 (-0.6140765E-02)
number of electron 184.0000011 magnetization
augmentation part 6.1760264 magnetization
Broyden mixing:
rms(total) = 0.60451E-01 rms(broyden)= 0.60324E-01
rms(prec ) = 0.76188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
2.1140 1.8970 1.1519 1.1519 0.9248 0.4941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22919.98710992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69368535
PAW double counting = 18950.63257352 -18806.34840294
entropy T*S EENTRO = 0.04379052
eigenvalues EBANDS = -2220.57226167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15364084 eV
energy without entropy = -383.19743136 energy(sigma->0) = -383.16823768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1187917E-01 (-0.2061640E-01)
number of electron 184.0000012 magnetization
augmentation part 6.1781057 magnetization
Broyden mixing:
rms(total) = 0.10499E+00 rms(broyden)= 0.10469E+00
rms(prec ) = 0.11995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1600
2.1288 2.1288 1.0959 1.0959 0.6666 0.6666 0.3370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22937.30584886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97809002
PAW double counting = 18945.23543925 -18800.89605853
entropy T*S EENTRO = 0.04218668
eigenvalues EBANDS = -2203.57965453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14176168 eV
energy without entropy = -383.18394836 energy(sigma->0) = -383.15582390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1751082E-01 (-0.1461059E-01)
number of electron 184.0000011 magnetization
augmentation part 6.1783090 magnetization
Broyden mixing:
rms(total) = 0.44713E-01 rms(broyden)= 0.44373E-01
rms(prec ) = 0.56267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1817
2.4058 2.4058 1.0999 1.0999 0.8869 0.8869 0.3342 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22941.58756902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05444053
PAW double counting = 18942.27448199 -18797.92501722
entropy T*S EENTRO = 0.04081064
eigenvalues EBANDS = -2199.36548206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12425085 eV
energy without entropy = -383.16506149 energy(sigma->0) = -383.13785440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4544173E-02 (-0.4814596E-02)
number of electron 184.0000011 magnetization
augmentation part 6.1753673 magnetization
Broyden mixing:
rms(total) = 0.42129E-01 rms(broyden)= 0.42014E-01
rms(prec ) = 0.51713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
2.9739 2.5484 0.9768 0.9768 1.0515 1.0515 1.0028 0.3188 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22955.37429941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27877775
PAW double counting = 18938.56396912 -18794.19051111
entropy T*S EENTRO = 0.04069719
eigenvalues EBANDS = -2185.82242451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11970668 eV
energy without entropy = -383.16040387 energy(sigma->0) = -383.13327241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2690661E-03 (-0.1339177E-02)
number of electron 184.0000011 magnetization
augmentation part 6.1715320 magnetization
Broyden mixing:
rms(total) = 0.23533E-01 rms(broyden)= 0.23411E-01
rms(prec ) = 0.29254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2405
3.2150 2.5192 1.1691 1.1691 1.0890 0.9302 0.9302 0.7328 0.3250 0.3250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22970.73553860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49224559
PAW double counting = 18923.86989220 -18779.47598254
entropy T*S EENTRO = 0.04226605
eigenvalues EBANDS = -2170.69694273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11997575 eV
energy without entropy = -383.16224179 energy(sigma->0) = -383.13406443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8221198E-02 (-0.1022429E-02)
number of electron 184.0000011 magnetization
augmentation part 6.1709974 magnetization
Broyden mixing:
rms(total) = 0.12785E-01 rms(broyden)= 0.12722E-01
rms(prec ) = 0.17874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
3.6205 2.4842 1.4622 1.0070 1.0070 1.1967 1.1967 0.9369 0.6986 0.3252
0.3252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22977.40361955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53574774
PAW double counting = 18909.09666939 -18764.69688678
entropy T*S EENTRO = 0.04229867
eigenvalues EBANDS = -2164.08649071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12819694 eV
energy without entropy = -383.17049561 energy(sigma->0) = -383.14229650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1220309E-01 (-0.2874637E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1719260 magnetization
Broyden mixing:
rms(total) = 0.74951E-02 rms(broyden)= 0.74857E-02
rms(prec ) = 0.11000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
4.8116 2.5594 2.3417 0.9500 0.9500 1.1368 1.1368 1.1053 0.8784 0.7482
0.3252 0.3252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22985.40754783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57899571
PAW double counting = 18896.17671325 -18751.77106580
entropy T*S EENTRO = 0.04412833
eigenvalues EBANDS = -2156.14570799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14040003 eV
energy without entropy = -383.18452837 energy(sigma->0) = -383.15510948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1099645E-01 (-0.3374779E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1716301 magnetization
Broyden mixing:
rms(total) = 0.84546E-02 rms(broyden)= 0.84264E-02
rms(prec ) = 0.99465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
5.3992 2.7246 2.3928 1.0205 1.0205 1.2481 1.1291 1.1291 0.9346 0.9346
0.7285 0.3252 0.3252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22992.29067614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61450621
PAW double counting = 18889.74191438 -18745.33557302
entropy T*S EENTRO = 0.04622152
eigenvalues EBANDS = -2149.31187373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15139649 eV
energy without entropy = -383.19761801 energy(sigma->0) = -383.16680366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8108620E-02 (-0.3122786E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1706628 magnetization
Broyden mixing:
rms(total) = 0.74835E-02 rms(broyden)= 0.74467E-02
rms(prec ) = 0.85741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4471
5.7295 2.6877 2.4218 1.2741 1.1931 1.1931 1.0239 1.0239 0.8983 0.8983
0.6328 0.6328 0.3253 0.3253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22994.71092415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61928430
PAW double counting = 18892.77244674 -18748.36723664
entropy T*S EENTRO = 0.04868417
eigenvalues EBANDS = -2146.90584383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15950511 eV
energy without entropy = -383.20818928 energy(sigma->0) = -383.17573317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2225914E-02 (-0.4779744E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1706794 magnetization
Broyden mixing:
rms(total) = 0.66828E-02 rms(broyden)= 0.66800E-02
rms(prec ) = 0.77980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4219
5.7999 2.7256 2.4594 1.2599 1.2599 1.1534 0.9899 0.9899 0.9123 0.9123
0.7507 0.7507 0.7140 0.3252 0.3252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22995.36065214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61874503
PAW double counting = 18894.76806184 -18750.36190956
entropy T*S EENTRO = 0.04948209
eigenvalues EBANDS = -2146.25954258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16173102 eV
energy without entropy = -383.21121311 energy(sigma->0) = -383.17822505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1832810E-02 (-0.1408347E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1706511 magnetization
Broyden mixing:
rms(total) = 0.52912E-02 rms(broyden)= 0.52886E-02
rms(prec ) = 0.64403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3542
5.7913 2.7208 2.4653 1.2664 1.2664 1.1368 0.9782 0.9782 0.9182 0.9182
0.7172 0.7531 0.7531 0.3252 0.3252 0.3535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22995.80953949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61821240
PAW double counting = 18896.57653684 -18752.17014833
entropy T*S EENTRO = 0.05035619
eigenvalues EBANDS = -2145.81306573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16356383 eV
energy without entropy = -383.21392002 energy(sigma->0) = -383.18034923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4618698E-03 (-0.8243960E-05)
number of electron 184.0000011 magnetization
augmentation part 6.1706925 magnetization
Broyden mixing:
rms(total) = 0.52123E-02 rms(broyden)= 0.52117E-02
rms(prec ) = 0.63739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3336
5.7892 2.7436 2.4791 0.9675 1.3144 1.3144 0.8157 0.8157 1.0644 0.9474
0.9474 0.9287 0.9287 0.7201 0.3252 0.3252 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22995.89360584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61718075
PAW double counting = 18896.86964746 -18752.46311410
entropy T*S EENTRO = 0.05071607
eigenvalues EBANDS = -2145.72893435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16402570 eV
energy without entropy = -383.21474177 energy(sigma->0) = -383.18093106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.1339564E-03 (-0.8270578E-06)
number of electron 184.0000011 magnetization
augmentation part 6.1706265 magnetization
Broyden mixing:
rms(total) = 0.53826E-02 rms(broyden)= 0.53825E-02
rms(prec ) = 0.65035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
5.8432 2.1403 2.7591 2.4623 1.3683 1.3683 0.8766 0.8766 1.1407 0.9577
0.9577 0.9198 0.9198 0.7131 0.3252 0.3252 0.4192 0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22995.85702736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61770625
PAW double counting = 18897.05732633 -18752.65102239
entropy T*S EENTRO = 0.05050973
eigenvalues EBANDS = -2145.76546860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16389174 eV
energy without entropy = -383.21440147 energy(sigma->0) = -383.18072832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) : 0.1501085E-03 (-0.1263131E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1706139 magnetization
Broyden mixing:
rms(total) = 0.53834E-02 rms(broyden)= 0.53787E-02
rms(prec ) = 0.62446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6100
6.3847 5.4852 2.9149 2.4274 1.5930 1.3002 1.3002 0.9788 0.9788 1.0859
1.0859 0.8446 0.8446 0.7758 0.7819 0.7819 0.3252 0.3252 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22995.58295374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61536330
PAW double counting = 18897.34023927 -18752.93353203
entropy T*S EENTRO = 0.04884409
eigenvalues EBANDS = -2146.03578682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16374164 eV
energy without entropy = -383.21258573 energy(sigma->0) = -383.18002300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.1407340E-02 (-0.1375534E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1707840 magnetization
Broyden mixing:
rms(total) = 0.79929E-02 rms(broyden)= 0.79771E-02
rms(prec ) = 0.84250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6652
7.2155 6.5018 2.9607 2.4110 1.5538 1.5538 1.3931 1.0800 1.0800 0.9512
0.9512 0.8677 0.8677 0.7866 0.7866 0.6674 0.6674 0.3252 0.3252 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22995.14566431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60781512
PAW double counting = 18898.38045718 -18753.97194224
entropy T*S EENTRO = 0.04458558
eigenvalues EBANDS = -2146.46448459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16514898 eV
energy without entropy = -383.20973456 energy(sigma->0) = -383.18001084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6142076E-03 (-0.1474825E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1711792 magnetization
Broyden mixing:
rms(total) = 0.93092E-02 rms(broyden)= 0.93053E-02
rms(prec ) = 0.97779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5783
6.3822 6.5243 2.9646 2.4073 1.6085 1.6085 1.4009 1.1072 1.1072 0.9515
0.9515 0.9170 0.9170 0.8006 0.8006 0.6909 0.6909 0.3252 0.3252 0.3647
0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22994.62352067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60373500
PAW double counting = 18898.78931189 -18754.38034999
entropy T*S EENTRO = 0.04262214
eigenvalues EBANDS = -2146.98164584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16576318 eV
energy without entropy = -383.20838533 energy(sigma->0) = -383.17997056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1353268E-02 (-0.6002485E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1714701 magnetization
Broyden mixing:
rms(total) = 0.71140E-02 rms(broyden)= 0.71118E-02
rms(prec ) = 0.76661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5162
6.8212 2.5746 2.5746 3.0338 2.5554 1.9022 1.9022 0.9833 0.9833 1.1628
1.1628 0.9996 0.9996 1.0500 0.7150 0.7150 0.7527 0.7527 0.7014 0.3252
0.3252 0.3647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22995.15810786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60254333
PAW double counting = 18899.31141085 -18754.90177530
entropy T*S EENTRO = 0.04413137
eigenvalues EBANDS = -2146.44940313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16711645 eV
energy without entropy = -383.21124782 energy(sigma->0) = -383.18182691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.2040944E-02 (-0.1908785E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1714999 magnetization
Broyden mixing:
rms(total) = 0.80173E-02 rms(broyden)= 0.79934E-02
rms(prec ) = 0.88308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5728
7.0144 3.5459 3.5459 3.1738 2.5367 1.7799 1.7799 0.9866 0.9866 0.9704
0.9704 1.1111 1.1111 1.0478 0.8111 0.8111 0.8795 0.7595 0.6686 0.6686
0.3252 0.3252 0.3659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22996.53769469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60415282
PAW double counting = 18902.91235365 -18758.50279457
entropy T*S EENTRO = 0.04977668
eigenvalues EBANDS = -2145.07903557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16915740 eV
energy without entropy = -383.21893407 energy(sigma->0) = -383.18574962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.6692657E-04 (-0.3482801E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1716400 magnetization
Broyden mixing:
rms(total) = 0.88652E-02 rms(broyden)= 0.88396E-02
rms(prec ) = 0.98182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
7.0246 3.7865 3.7865 3.1642 2.5345 1.7750 1.7750 0.9793 0.9793 1.1145
1.1145 0.9555 0.9555 1.0411 0.8284 0.8284 0.8954 0.7536 0.6680 0.6680
0.3252 0.3252 0.3661 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22997.55860591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60400770
PAW double counting = 18904.79192347 -18760.38218331
entropy T*S EENTRO = 0.05438628
eigenvalues EBANDS = -2144.06270300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16909047 eV
energy without entropy = -383.22347675 energy(sigma->0) = -383.18721923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1575927E-03 (-0.2322226E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1712479 magnetization
Broyden mixing:
rms(total) = 0.74806E-02 rms(broyden)= 0.74745E-02
rms(prec ) = 0.81295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4927
7.1556 3.5209 3.5209 3.3019 2.4686 1.6607 1.6607 1.0857 1.0857 1.2222
1.0094 1.0094 1.0741 1.0741 0.8164 0.8164 0.7782 0.7782 0.6788 0.6170
0.3252 0.3252 0.4839 0.4839 0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22998.13413827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60475409
PAW double counting = 18906.00556546 -18761.59574840
entropy T*S EENTRO = 0.05585929
eigenvalues EBANDS = -2143.48930934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16893288 eV
energy without entropy = -383.22479217 energy(sigma->0) = -383.18755264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1806590E-03 (-0.4034138E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1710586 magnetization
Broyden mixing:
rms(total) = 0.65091E-02 rms(broyden)= 0.65081E-02
rms(prec ) = 0.70438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
7.2100 3.2037 3.2037 3.2946 2.4539 1.5625 1.4650 1.4650 1.0934 1.0934
0.6742 0.6742 1.0053 1.0053 1.0694 1.0694 0.8470 0.8470 0.7946 0.7946
0.6485 0.6485 0.3252 0.3252 0.3659 0.3075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22998.25078360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60479537
PAW double counting = 18905.13011775 -18760.72060329
entropy T*S EENTRO = 0.05611423
eigenvalues EBANDS = -2143.37283828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16911354 eV
energy without entropy = -383.22522776 energy(sigma->0) = -383.18781828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1082667E-03 (-0.7017465E-05)
number of electron 184.0000011 magnetization
augmentation part 6.1709964 magnetization
Broyden mixing:
rms(total) = 0.61235E-02 rms(broyden)= 0.61232E-02
rms(prec ) = 0.67990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4449
7.2630 3.2477 3.2477 3.4211 2.4024 2.0067 0.9748 0.9748 1.1362 1.1362
1.2760 1.2760 0.9875 0.9875 1.0166 1.0166 0.8824 0.8824 0.8940 0.7315
0.6637 0.6269 0.3252 0.3252 0.4720 0.4720 0.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22998.14665910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60466654
PAW double counting = 18903.82954526 -18759.42003922
entropy T*S EENTRO = 0.05600219
eigenvalues EBANDS = -2143.47682176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16922180 eV
energy without entropy = -383.22522399 energy(sigma->0) = -383.18788920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.6009099E-03 (-0.2225029E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1711004 magnetization
Broyden mixing:
rms(total) = 0.62172E-02 rms(broyden)= 0.62153E-02
rms(prec ) = 0.70388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4406
7.2034 3.4612 3.4612 3.2857 2.3961 1.6781 1.6781 1.1669 1.1669 1.1378
1.1378 1.1143 1.1143 0.9711 0.9711 0.9613 0.9613 0.8230 0.8230 0.6476
0.6476 0.7648 0.6511 0.6511 0.3252 0.3252 0.4477 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22998.08293051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60152458
PAW double counting = 18901.58911892 -18757.17909317
entropy T*S EENTRO = 0.05604448
eigenvalues EBANDS = -2143.53857130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16982271 eV
energy without entropy = -383.22586719 energy(sigma->0) = -383.18850421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4016979E-03 (-0.3361088E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1707401 magnetization
Broyden mixing:
rms(total) = 0.54390E-02 rms(broyden)= 0.54100E-02
rms(prec ) = 0.59908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
7.1776 3.3648 3.3648 3.3518 2.4212 1.7179 1.7179 1.2446 1.2446 1.0512
1.0512 1.1237 1.1237 0.9641 0.9641 1.0214 0.8193 0.8193 0.8511 0.8079
0.6571 0.6571 0.6344 0.6344 0.3252 0.3252 0.3636 0.3911 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22998.91922034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60211282
PAW double counting = 18900.93991724 -18756.52971465
entropy T*S EENTRO = 0.05662536
eigenvalues EBANDS = -2142.70402915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17022441 eV
energy without entropy = -383.22684977 energy(sigma->0) = -383.18909953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4559513E-04 (-0.4998822E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1706752 magnetization
Broyden mixing:
rms(total) = 0.35124E-02 rms(broyden)= 0.35113E-02
rms(prec ) = 0.38067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3534
7.1872 3.3730 3.3730 3.3651 2.4236 1.7269 1.7269 1.2571 1.2571 1.0452
1.0452 1.1159 1.1159 0.9744 0.9744 1.0232 0.7933 0.7933 0.8279 0.8279
0.6591 0.6591 0.6561 0.6561 0.3252 0.3252 0.3642 0.4028 0.1637 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22998.75707734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60190010
PAW double counting = 18900.84207165 -18756.43202409
entropy T*S EENTRO = 0.05672495
eigenvalues EBANDS = -2142.86585837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17017881 eV
energy without entropy = -383.22690377 energy(sigma->0) = -383.18908713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5927478E-04 (-0.1018510E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1707808 magnetization
Broyden mixing:
rms(total) = 0.25163E-02 rms(broyden)= 0.25132E-02
rms(prec ) = 0.27039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
7.1170 3.0570 3.0570 3.4436 2.5620 2.5620 2.4213 1.2796 1.2796 1.3535
1.3535 0.8881 0.8881 1.0117 1.0117 1.1146 1.1146 0.9783 0.9783 0.8533
0.8533 0.7007 0.6911 0.6911 0.3252 0.3252 0.4886 0.4886 0.3648 0.4041
0.4041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22998.65929896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60119188
PAW double counting = 18900.58450914 -18756.17460076
entropy T*S EENTRO = 0.05676777
eigenvalues EBANDS = -2142.96289145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17023809 eV
energy without entropy = -383.22700586 energy(sigma->0) = -383.18916068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1018594E-02 (-0.9612950E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1706854 magnetization
Broyden mixing:
rms(total) = 0.59631E-02 rms(broyden)= 0.59548E-02
rms(prec ) = 0.67061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4340
7.3360 3.5200 3.5200 3.7282 2.3653 2.3653 2.3556 1.4291 1.4291 0.9015
0.9015 1.2926 1.2926 1.2179 1.0069 1.0069 1.0375 1.0375 0.9633 0.8517
0.8517 0.7327 0.6888 0.6888 0.3252 0.3252 0.5506 0.5506 0.5022 0.3648
0.3749 0.3749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22999.02220963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59910512
PAW double counting = 18898.22736941 -18753.81747725
entropy T*S EENTRO = 0.05716515
eigenvalues EBANDS = -2142.59929377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17125668 eV
energy without entropy = -383.22842183 energy(sigma->0) = -383.19031173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.5504292E-04 (-0.6926088E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1707050 magnetization
Broyden mixing:
rms(total) = 0.30879E-02 rms(broyden)= 0.30784E-02
rms(prec ) = 0.32304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4148
7.1376 3.5591 2.9008 2.9008 3.1064 3.1064 2.2916 1.4021 1.4021 1.5286
1.2854 1.2854 0.8944 0.8944 1.0101 1.0101 0.9674 0.9674 0.9058 0.9058
0.7316 0.7316 0.7969 0.7969 0.6949 0.6949 0.3252 0.3252 0.5055 0.5055
0.3648 0.3762 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22998.78074233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59806401
PAW double counting = 18898.25934977 -18753.84959326
entropy T*S EENTRO = 0.05741229
eigenvalues EBANDS = -2142.83977641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17120164 eV
energy without entropy = -383.22861393 energy(sigma->0) = -383.19033907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3059841E-03 (-0.9332131E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1704879 magnetization
Broyden mixing:
rms(total) = 0.65378E-02 rms(broyden)= 0.65286E-02
rms(prec ) = 0.74828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4028
7.1315 3.5269 3.2691 3.2691 2.7247 2.7247 2.3016 1.6392 1.6392 1.4518
1.2040 1.2040 0.8929 0.8929 1.1062 1.1062 0.9624 0.9624 0.9595 0.9595
0.8281 0.8281 0.7279 0.7279 0.7271 0.7271 0.3252 0.3252 0.4906 0.4906
0.3648 0.4367 0.3832 0.3832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22999.06379152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59791424
PAW double counting = 18899.20765602 -18754.79780597
entropy T*S EENTRO = 0.05748693
eigenvalues EBANDS = -2142.55705161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17150762 eV
energy without entropy = -383.22899455 energy(sigma->0) = -383.19066993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1613363E-04 (-0.9109851E-05)
number of electron 184.0000011 magnetization
augmentation part 6.1703785 magnetization
Broyden mixing:
rms(total) = 0.67844E-02 rms(broyden)= 0.67837E-02
rms(prec ) = 0.77514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
7.2103 3.6302 3.1147 3.1147 2.5925 2.5925 2.2192 2.0090 2.0090 1.3973
0.9008 0.9008 1.0186 1.0186 1.1749 1.1749 0.9888 0.9888 0.9141 0.9141
0.9163 0.9163 0.7411 0.7411 0.6934 0.6934 0.3252 0.3252 0.5531 0.5531
0.5038 0.5038 0.3648 0.3793 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22999.05747661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59812700
PAW double counting = 18900.59590129 -18756.18620104
entropy T*S EENTRO = 0.05763271
eigenvalues EBANDS = -2142.56359140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17152376 eV
energy without entropy = -383.22915647 energy(sigma->0) = -383.19073466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1567340E-03 (-0.5301607E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1705326 magnetization
Broyden mixing:
rms(total) = 0.29123E-02 rms(broyden)= 0.29002E-02
rms(prec ) = 0.32965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
7.1793 3.8492 3.1205 3.1205 3.0273 3.0273 2.1906 2.1906 1.7781 1.7781
1.1408 1.1408 1.2754 1.2754 0.8865 0.8865 1.0031 1.0031 1.0167 1.0167
0.8741 0.8741 0.6986 0.6986 0.7460 0.7460 0.3252 0.3252 0.6673 0.6673
0.5324 0.5324 0.5338 0.3648 0.3800 0.3800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22998.87271847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59780673
PAW double counting = 18900.10027986 -18755.69052660
entropy T*S EENTRO = 0.05772847
eigenvalues EBANDS = -2142.74802130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17136702 eV
energy without entropy = -383.22909550 energy(sigma->0) = -383.19060985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1253434E-03 (-0.1198396E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1706030 magnetization
Broyden mixing:
rms(total) = 0.23421E-02 rms(broyden)= 0.23350E-02
rms(prec ) = 0.25212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4103
7.0400 3.9880 3.1810 3.1810 3.3035 3.3035 2.2684 2.2684 1.7845 1.7845
1.1130 1.1130 0.8868 0.8868 1.2264 1.2264 1.0030 1.0030 1.0194 1.0194
0.8654 0.8654 0.7228 0.7228 0.7488 0.7488 0.6540 0.6540 0.3252 0.3252
0.5206 0.5206 0.5028 0.3648 0.3802 0.3802 0.2797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22998.83909940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59790577
PAW double counting = 18899.42074269 -18755.01082625
entropy T*S EENTRO = 0.05809803
eigenvalues EBANDS = -2142.78239749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17149237 eV
energy without entropy = -383.22959040 energy(sigma->0) = -383.19085838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3801819E-04 (-0.3502143E-05)
number of electron 184.0000011 magnetization
augmentation part 6.1706897 magnetization
Broyden mixing:
rms(total) = 0.24461E-02 rms(broyden)= 0.24446E-02
rms(prec ) = 0.25865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
7.0643 3.9815 3.1789 3.1789 3.3520 3.3520 2.2282 2.2282 1.7674 1.7674
1.1137 1.1137 1.2386 1.2386 0.8864 0.8864 1.0011 1.0011 1.0276 1.0276
0.8583 0.8583 0.7165 0.7165 0.7465 0.7465 0.6534 0.6534 0.3252 0.3252
0.5247 0.5247 0.5204 0.3648 0.2450 0.2450 0.3802 0.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22998.79418289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59790506
PAW double counting = 18899.34982303 -18754.93992131
entropy T*S EENTRO = 0.05827782
eigenvalues EBANDS = -2142.82751638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17153039 eV
energy without entropy = -383.22980821 energy(sigma->0) = -383.19095633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3028041E-05 (-0.5128144E-06)
number of electron 184.0000011 magnetization
augmentation part 6.1706897 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16651.14237869
-Hartree energ DENC = -22998.79182936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59795074
PAW double counting = 18899.42079374 -18755.01094303
entropy T*S EENTRO = 0.05829957
eigenvalues EBANDS = -2142.82988937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17153341 eV
energy without entropy = -383.22983298 energy(sigma->0) = -383.19096660
--------------------------------------------------------------------------------------------------------
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 -57.0158 2 -57.1355 3 -57.0538 4 -58.0397 5 -57.8676
6 -58.3866 7 -92.7601 8 -92.8109 9 -93.0882 10 -92.9821
11 -92.9511 12 -93.5989 13 -94.0098 14 -93.4291 15 -93.0365
16 -93.1288 17 -79.0236 18 -79.6322 19 -79.7888 20 -79.4582
21 -79.8698 22 -80.1093 23 -81.1068 24 -80.6391 25 -72.1582
26 -72.3517 27 -72.5234 28 -72.1719 29 -72.6078 30 -72.4109
31 -41.2143 32 -41.1346 33 -43.1396 34 -40.9549 35 -40.9225
36 -40.9760 37 -40.9332 38 -40.8745 39 -40.9109 40 -44.1733
41 -43.8150 42 -39.8632 43 -39.7663 44 -39.9887 45 -39.9855
46 -39.9113 47 -39.9729 48 -43.0316 49 -43.0761 50 -43.1882
51 -43.2152 52 -42.0738 53 -42.0459 54 -43.8815 55 -41.6107
56 -41.5452 57 -41.6568 58 -42.2089 59 -42.1783 60 -42.1630
61 -45.3949 62 -45.0819 63 -40.1525 64 -40.1084 65 -40.0994
66 -40.0706 67 -40.0668 68 -40.0684 69 -43.3665 70 -43.3287
71 -43.1061 72 -43.1176
E-fermi : -5.3622 XC(G=0): -1.0464 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6508 2.00000
2 -24.9939 2.00000
3 -24.4870 2.00000
4 -24.2880 2.00000
5 -23.9672 2.00000
6 -23.8741 2.00000
7 -23.7033 2.00000
8 -23.3090 2.00000
9 -20.7904 2.00000
10 -20.6827 2.00000
11 -20.5394 2.00000
12 -20.4984 2.00000
13 -19.7982 2.00000
14 -19.7026 2.00000
15 -17.6585 2.00000
16 -17.1094 2.00000
17 -16.6974 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.146 13.491 0.000 -0.003 -0.001 -0.002 0.009 0.004
13.491 17.938 0.001 -0.004 -0.002 -0.002 0.012 0.006
0.000 0.001 -4.286 -0.002 0.001 8.387 0.004 -0.003
-0.003 -0.004 -0.002 -4.281 -0.002 0.004 8.378 0.004
-0.001 -0.002 0.001 -0.002 -4.279 -0.003 0.004 8.374
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0.009 0.012 0.004 8.378 0.004 -0.008 -18.526 -0.007
0.004 0.006 -0.003 0.004 8.374 0.005 -0.007 -18.518
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4427.07103 6097.92397 6126.13512 1474.72964 986.09765 -2212.30860
Hartree 6178.18273 8151.00851 8669.50209 1209.58256 818.70872 -2026.89226
E(xc) -723.24618 -723.90677 -725.31652 0.77214 0.40110 -0.21149
Local -12540.54050-16225.10499-16830.72296 -2656.58839 -1777.31963 4242.94219
n-local -67.00577 -62.65499 -66.67204 0.38079 0.34763 0.35217
augment 8.50575 9.73773 13.58811 -1.39121 -1.12286 -0.02957
Kinetic 2697.13393 2728.17646 2788.74717 -23.80766 -27.73629 -4.50611
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1362760 -12.0573376 -11.9762722 3.6778616 -0.6236845 -0.6536818
in kB -1.2703977 -2.1464437 -2.1320124 0.6547318 -0.1110281 -0.1163682
external PRESSURE = -1.8496179 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.12927 11.63208 6.17108 -0.078900 -0.059245 0.093323
11.01942 9.38835 8.34895 -0.015627 0.011638 0.007225
13.77176 10.08992 5.89145 -0.267130 0.215397 -0.051893
18.67811 12.24356 5.26633 -0.169846 -0.146031 0.066615
17.63373 10.33571 7.56388 -0.042258 0.091160 -0.078481
18.94579 14.34014 7.58519 0.066931 0.014543 0.049903
10.45419 11.09417 7.82752 -0.133007 -0.017012 0.057279
12.96748 11.79984 6.11184 0.353059 -0.478603 -0.137218
7.29570 11.14743 8.34132 -0.134051 0.138107 0.024499
6.02935 9.42130 10.46627 0.038481 -0.053157 0.051860
6.71938 8.23304 7.72808 0.010691 -0.047080 0.003359
17.36115 11.02324 5.83577 0.081540 -0.086258 0.104642
18.43033 14.00442 5.82619 0.078114 0.017008 -0.034894
17.11009 8.49028 3.74406 0.046145 0.152163 0.149840
16.17413 5.79618 4.73747 0.036465 0.025702 -0.004472
19.12110 6.41399 4.76151 0.013339 0.046823 -0.014062
10.84666 12.22739 8.96932 0.007304 0.010184 -0.002930
8.79761 11.05512 7.72443 0.214731 -0.050952 -0.028899
13.38421 12.51607 7.57321 -0.141255 -0.084322 0.239435
13.34886 12.85796 4.88818 -0.116741 0.014324 -0.225301
15.96466 11.93589 5.76020 0.167394 -0.902380 0.084411
17.31228 9.71737 4.83546 -0.109814 0.083839 -0.122561
16.78107 14.33921 5.65197 0.268231 0.071974 0.002621
19.23173 14.99459 4.77495 0.165974 0.200995 -0.120063
6.70233 9.58602 8.85470 -0.022616 -0.028097 0.001756
6.53567 8.65254 6.07029 0.055212 0.004634 -0.007824
4.51603 10.19978 10.77132 0.005937 0.036605 -0.001721
17.48377 6.92352 4.38477 -0.021193 0.080199 0.023998
20.35152 7.33901 3.99356 -0.011518 -0.024609 0.015359
15.46071 4.93407 3.43136 -0.019404 -0.058775 -0.122998
10.85216 10.91097 5.38669 -0.081781 -0.011578 -0.045943
10.67842 12.59977 5.91420 -0.126254 0.118861 -0.037234
11.74326 12.59384 8.82159 -0.035995 -0.020370 0.003611
10.76137 8.61577 7.60843 0.000165 -0.004501 0.011440
10.54722 9.11210 9.30545 0.005892 0.004615 -0.029595
12.11010 9.36305 8.49863 -0.042343 0.002481 0.012417
14.84486 10.25564 5.85509 0.017950 -0.213309 0.007052
13.49385 9.62970 4.92272 -0.128310 0.025103 0.287000
13.56754 9.39309 6.72276 -0.177050 0.077839 -0.207634
14.30350 12.79850 7.69081 0.077834 -0.094050 -0.078878
14.27618 12.87321 4.59897 -0.051724 -0.193622 0.038958
7.24152 12.03264 9.54509 -0.012945 -0.008391 0.007412
6.42630 11.71054 7.26785 -0.019114 -0.012850 0.013577
5.82886 7.95873 10.68160 0.002107 0.020634 -0.004998
6.97605 10.00396 11.45762 0.002765 0.003838 -0.017625
8.01650 7.50050 7.81583 -0.000530 0.007599 0.007436
5.59112 7.34059 8.12723 -0.004433 0.011687 -0.001973
7.34688 8.94970 5.53199 -0.018380 -0.010647 0.015725
5.69841 9.12491 5.74048 -0.040212 0.025601 -0.013611
4.49311 11.19292 10.99309 0.005676 -0.000652 0.000681
3.67663 9.92603 10.26618 -0.023392 -0.012539 -0.013517
19.69182 11.88697 5.53707 -0.144149 0.177162 -0.174200
18.57099 12.24237 4.16241 0.244329 0.037487 0.107196
16.12305 12.90204 5.69485 0.075364 0.450058 -0.040637
18.59102 9.78782 7.63390 -0.128262 0.089588 -0.020161
16.82655 9.63745 7.84701 0.074790 0.085158 -0.079097
17.64181 11.15078 8.30568 0.044649 -0.059022 0.024731
18.78818 15.39548 7.85550 -0.000604 0.014939 0.018510
20.01331 14.11067 7.72258 0.015800 0.002720 0.044852
18.37678 13.72746 8.30044 -0.000332 -0.001312 -0.015301
16.44398 15.24627 5.60358 0.078029 0.042272 -0.018006
19.77225 15.70355 5.15014 0.071645 0.118496 -0.015510
15.68060 8.44501 3.30892 0.028810 0.035828 0.041935
17.98583 8.80353 2.57652 -0.013776 0.012371 0.034416
16.77449 4.77904 5.65306 -0.011178 0.017872 -0.003723
15.06994 6.55639 5.38466 -0.009977 0.002133 0.004295
19.40005 6.53582 6.22422 0.003332 -0.000622 0.000703
19.23660 4.98567 4.33910 -0.007702 0.007243 -0.000641
20.75391 8.15228 4.44814 0.005999 0.015764 0.009035
20.44211 7.39643 2.98354 -0.003202 0.004743 -0.015195
14.79033 5.39457 2.81715 0.045806 -0.028938 0.053369
15.98212 4.22077 2.92188 -0.045486 0.081536 0.066323
-----------------------------------------------------------------------------------
total drift: 0.022572 -0.014657 0.002926
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1715334137 eV
energy without entropy= -383.2298329814 energy(sigma->0) = -383.19096660
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.506 0.013 2.192
2 0.672 1.504 0.017 2.193
3 0.672 1.500 0.017 2.189
4 0.670 1.489 0.013 2.172
5 0.671 1.497 0.017 2.184
6 0.672 1.508 0.017 2.196
7 0.667 0.958 0.331 1.956
8 0.672 0.955 0.315 1.942
9 0.674 0.970 0.280 1.923
10 0.679 0.982 0.236 1.896
11 0.680 0.981 0.236 1.897
12 0.662 0.949 0.330 1.941
13 0.673 0.961 0.317 1.952
14 0.670 0.956 0.271 1.897
15 0.678 0.981 0.236 1.896
16 0.679 0.978 0.239 1.896
17 1.244 2.949 0.011 4.204
18 1.233 2.981 0.004 4.218
19 1.242 2.951 0.010 4.203
20 1.245 2.946 0.011 4.202
21 1.245 2.964 0.010 4.219
22 1.230 2.980 0.004 4.213
23 1.237 2.969 0.009 4.215
24 1.246 2.950 0.011 4.206
25 0.977 2.186 0.006 3.169
26 0.962 2.238 0.014 3.214
27 0.965 2.230 0.014 3.209
28 0.974 2.195 0.006 3.175
29 0.959 2.245 0.014 3.218
30 0.962 2.235 0.014 3.211
31 0.160 0.002 0.000 0.162
32 0.160 0.002 0.000 0.162
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 0.165 0.002 0.000 0.168
38 0.160 0.002 0.000 0.162
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.160 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 0.158 0.002 0.000 0.160
53 0.157 0.002 0.000 0.159
54 0.147 0.007 0.000 0.154
55 0.161 0.002 0.000 0.163
56 0.160 0.002 0.000 0.162
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.155 0.006 0.000 0.162
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.07 55.80 3.03 91.90
total amount of memory used by VASP MPI-rank0 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 334.333
User time (sec): 327.111
System time (sec): 7.221
Elapsed time (sec): 334.410
Maximum memory used (kb): 2936248.
Average memory used (kb): N/A
Minor page faults: 319576
Major page faults: 0
Voluntary context switches: 4180