iterations/neb0_image07_iter40_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 06:29:23
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.249 0.524 0.379- 31 1.10 32 1.13 8 1.78 7 1.79
2 0.305 0.389 0.344- 34 1.09 36 1.10 35 1.11 7 1.90
3 0.175 0.451 0.287- 37 1.11 39 1.11 38 1.12 8 1.85
4 0.723 0.683 0.427- 12 1.77
5 0.764 0.657 0.903-
6 0.562 0.778 0.427- 59 1.13 60 1.13 58 1.15 13 2.18
7 0.299 0.483 0.339- 17 1.74 18 1.74 1 1.79 2 1.90
8 0.205 0.531 0.301- 20 1.62 19 1.65 1 1.78 3 1.85
9 0.383 0.536 0.402- 42 1.26 43 1.69 18 1.72
10 0.359 0.386 0.139-
11 0.397 0.397 0.563- 46 1.60 47 1.70 26 1.80 25 2.16
12 0.701 0.632 0.513- 4 1.77
13 0.626 0.751 0.369- 24 1.78 23 1.80 6 2.18
14 0.610 0.419 0.391- 64 1.37 28 1.96 22 2.06
15 0.538 0.327 0.313- 28 1.39 65 1.50 66 1.53 30 1.99
16 0.536 0.370 0.525- 29 1.36 67 1.67 68 1.68
17 0.312 0.488 0.227- 33 1.18 7 1.74
18 0.326 0.532 0.418- 9 1.72 7 1.74
19 0.229 0.572 0.219- 40 1.10 8 1.65
20 0.169 0.579 0.351- 41 1.03 8 1.62
21 0.506 0.625 0.436-
22 0.646 0.506 0.401- 14 2.06
23 0.604 0.722 0.263- 61 0.96 13 1.80
24 0.662 0.822 0.373- 62 1.11 13 1.78
25 0.373 0.421 0.431- 11 2.16
26 0.373 0.444 0.654- 48 1.03 49 1.06 11 1.80
27 0.098 0.662 0.723-
28 0.554 0.372 0.377- 15 1.39 14 1.96
29 0.576 0.389 0.561- 69 1.19 70 1.24 16 1.36
30 0.562 0.250 0.244- 72 0.96 71 1.03 15 1.99
31 0.241 0.494 0.438- 1 1.10
32 0.265 0.572 0.402- 1 1.13
33 0.294 0.537 0.203- 17 1.18
34 0.298 0.359 0.404- 2 1.09
35 0.336 0.365 0.319- 2 1.11
36 0.278 0.375 0.297- 2 1.10
37 0.148 0.459 0.237- 3 1.11
38 0.158 0.438 0.351- 3 1.12
39 0.195 0.407 0.267- 3 1.11
40 0.205 0.584 0.166- 19 1.10
41 0.139 0.562 0.372- 20 1.03
42 0.395 0.547 0.323- 9 1.26
43 0.404 0.586 0.483- 9 1.69
44 0.507 0.568 0.352-
45 0.440 0.231 0.144-
46 0.369 0.336 0.527- 11 1.60
47 0.452 0.380 0.577- 11 1.70
48 0.348 0.472 0.624- 26 1.03
49 0.390 0.487 0.677- 26 1.06
50 0.375 0.479 0.241-
51 0.922 0.678 0.825-
52 0.642 0.652 0.477-
53 0.765 0.708 0.449-
54 0.544 0.605 0.274-
55 0.726 0.751 0.999-
56 0.977 0.352 0.966-
57 0.601 0.521 0.604-
58 0.559 0.830 0.393- 6 1.15
59 0.561 0.791 0.500- 6 1.13
60 0.526 0.763 0.412- 6 1.13
61 0.607 0.755 0.216- 23 0.96
62 0.656 0.830 0.445- 24 1.11
63 0.610 0.422 0.274-
64 0.648 0.402 0.438- 14 1.37
65 0.496 0.296 0.342- 15 1.50
66 0.527 0.372 0.233- 15 1.53
67 0.499 0.421 0.571- 16 1.67
68 0.513 0.294 0.517- 16 1.68
69 0.567 0.433 0.611- 29 1.19
70 0.602 0.362 0.614- 29 1.24
71 0.589 0.274 0.214- 30 1.03
72 0.572 0.217 0.285- 30 0.96
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)
0.249488660 0.524062000 0.379464360
0.304716410 0.388612910 0.344113880
0.175183320 0.450744000 0.286763120
0.723124210 0.682696510 0.426888600
0.764191610 0.657062990 0.902939990
0.561611080 0.778105900 0.426786780
0.298626620 0.483140950 0.339284690
0.204868090 0.531232450 0.301495190
0.382794310 0.535934820 0.402172500
0.358974150 0.386396650 0.139419730
0.396911090 0.397483630 0.563327340
0.700960350 0.632485960 0.513003830
0.625869530 0.751147020 0.368572660
0.610263560 0.418863950 0.391409000
0.538376290 0.327285190 0.312551020
0.536164150 0.370131130 0.524913190
0.312387820 0.487881920 0.226653610
0.325925710 0.532297200 0.418342280
0.228872740 0.571913250 0.218870800
0.169182450 0.579155560 0.351294540
0.505574050 0.625251210 0.435727120
0.646263490 0.506281140 0.400728310
0.603968940 0.722335460 0.263360410
0.662073610 0.821716410 0.373046010
0.373234030 0.420929530 0.431136740
0.372900090 0.444418780 0.654017710
0.098008230 0.662404290 0.723463930
0.553511670 0.371588300 0.377360360
0.575812820 0.388565920 0.561001780
0.562280910 0.250222890 0.243601680
0.241437630 0.493593730 0.438431190
0.265466450 0.572212290 0.401910160
0.294409410 0.537177140 0.202730570
0.298163180 0.359293530 0.404169880
0.335775500 0.365378650 0.319115820
0.278041680 0.374647950 0.297394600
0.148495830 0.459356430 0.236947850
0.158354550 0.437597770 0.351412620
0.195270500 0.406580550 0.267068420
0.204760520 0.584241970 0.166173620
0.138655950 0.561645290 0.371701550
0.394749020 0.546601390 0.322926940
0.403650260 0.586089150 0.483087730
0.506983870 0.567540190 0.352116070
0.440491080 0.230920960 0.143923170
0.368525870 0.335549800 0.527018580
0.452023760 0.379683220 0.577458420
0.348086540 0.472220820 0.624184330
0.390082930 0.487326020 0.677296580
0.375139930 0.478648970 0.241233310
0.921551920 0.678128030 0.824692220
0.641556440 0.652494370 0.476942180
0.764566160 0.707844090 0.448781860
0.543972570 0.605141300 0.274318200
0.725644770 0.751276480 0.998663970
0.976663830 0.352273170 0.965958230
0.601285160 0.521481840 0.604239770
0.559109830 0.829779910 0.393167540
0.561032260 0.790905510 0.500268210
0.525920190 0.762887440 0.412406220
0.606532830 0.754670630 0.216461950
0.656330560 0.830370880 0.445005890
0.609786270 0.421863850 0.273886380
0.647959120 0.402129290 0.438458320
0.495630290 0.295951860 0.342339080
0.526952350 0.372349490 0.233291400
0.498684260 0.421320810 0.571489200
0.513160420 0.293564650 0.517496810
0.567458130 0.433272290 0.610843100
0.601872170 0.362195830 0.614415090
0.589035620 0.273672870 0.213502020
0.572287930 0.217074010 0.285166690
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)
0.24948866 0.52406200 0.37946436
0.30471641 0.38861291 0.34411388
0.17518332 0.45074400 0.28676312
0.72312421 0.68269651 0.42688860
0.76419161 0.65706299 0.90293999
0.56161108 0.77810590 0.42678678
0.29862662 0.48314095 0.33928469
0.20486809 0.53123245 0.30149519
0.38279431 0.53593482 0.40217250
0.35897415 0.38639665 0.13941973
0.39691109 0.39748363 0.56332734
0.70096035 0.63248596 0.51300383
0.62586953 0.75114702 0.36857266
0.61026356 0.41886395 0.39140900
0.53837629 0.32728519 0.31255102
0.53616415 0.37013113 0.52491319
0.31238782 0.48788192 0.22665361
0.32592571 0.53229720 0.41834228
0.22887274 0.57191325 0.21887080
0.16918245 0.57915556 0.35129454
0.50557405 0.62525121 0.43572712
0.64626349 0.50628114 0.40072831
0.60396894 0.72233546 0.26336041
0.66207361 0.82171641 0.37304601
0.37323403 0.42092953 0.43113674
0.37290009 0.44441878 0.65401771
0.09800823 0.66240429 0.72346393
0.55351167 0.37158830 0.37736036
0.57581282 0.38856592 0.56100178
0.56228091 0.25022289 0.24360168
0.24143763 0.49359373 0.43843119
0.26546645 0.57221229 0.40191016
0.29440941 0.53717714 0.20273057
0.29816318 0.35929353 0.40416988
0.33577550 0.36537865 0.31911582
0.27804168 0.37464795 0.29739460
0.14849583 0.45935643 0.23694785
0.15835455 0.43759777 0.35141262
0.19527050 0.40658055 0.26706842
0.20476052 0.58424197 0.16617362
0.13865595 0.56164529 0.37170155
0.39474902 0.54660139 0.32292694
0.40365026 0.58608915 0.48308773
0.50698387 0.56754019 0.35211607
0.44049108 0.23092096 0.14392317
0.36852587 0.33554980 0.52701858
0.45202376 0.37968322 0.57745842
0.34808654 0.47222082 0.62418433
0.39008293 0.48732602 0.67729658
0.37513993 0.47864897 0.24123331
0.92155192 0.67812803 0.82469222
0.64155644 0.65249437 0.47694218
0.76456616 0.70784409 0.44878186
0.54397257 0.60514130 0.27431820
0.72564477 0.75127648 0.99866397
0.97666383 0.35227317 0.96595823
0.60128516 0.52148184 0.60423977
0.55910983 0.82977991 0.39316754
0.56103226 0.79090551 0.50026821
0.52592019 0.76288744 0.41240622
0.60653283 0.75467063 0.21646195
0.65633056 0.83037088 0.44500589
0.60978627 0.42186385 0.27388638
0.64795912 0.40212929 0.43845832
0.49563029 0.29595186 0.34233908
0.52695235 0.37234949 0.23329140
0.49868426 0.42132081 0.57148920
0.51316042 0.29356465 0.51749681
0.56745813 0.43327229 0.61084310
0.60187217 0.36219583 0.61441509
0.58903562 0.27367287 0.21350202
0.57228793 0.21707401 0.28516669
position of ions in cartesian coordinates (Angst):
7.48465980 10.48124000 5.69196540
9.14149230 7.77225820 5.16170820
5.25549960 9.01488000 4.30144680
21.69372630 13.65393020 6.40332900
22.92574830 13.14125980 13.54409985
16.84833240 15.56211800 6.40180170
8.95879860 9.66281900 5.08927035
6.14604270 10.62464900 4.52242785
11.48382930 10.71869640 6.03258750
10.76922450 7.72793300 2.09129595
11.90733270 7.94967260 8.44991010
21.02881050 12.64971920 7.69505745
18.77608590 15.02294040 5.52858990
18.30790680 8.37727900 5.87113500
16.15128870 6.54570380 4.68826530
16.08492450 7.40262260 7.87369785
9.37163460 9.75763840 3.39980415
9.77777130 10.64594400 6.27513420
6.86618220 11.43826500 3.28306200
5.07547350 11.58311120 5.26941810
15.16722150 12.50502420 6.53590680
19.38790470 10.12562280 6.01092465
18.11906820 14.44670920 3.95040615
19.86220830 16.43432820 5.59569015
11.19702090 8.41859060 6.46705110
11.18700270 8.88837560 9.81026565
2.94024690 13.24808580 10.85195895
16.60535010 7.43176600 5.66040540
17.27438460 7.77131840 8.41502670
16.86842730 5.00445780 3.65402520
7.24312890 9.87187460 6.57646785
7.96399350 11.44424580 6.02865240
8.83228230 10.74354280 3.04095855
8.94489540 7.18587060 6.06254820
10.07326500 7.30757300 4.78673730
8.34125040 7.49295900 4.46091900
4.45487490 9.18712860 3.55421775
4.75063650 8.75195540 5.27118930
5.85811500 8.13161100 4.00602630
6.14281560 11.68483940 2.49260430
4.15967850 11.23290580 5.57552325
11.84247060 10.93202780 4.84390410
12.10950780 11.72178300 7.24631595
15.20951610 11.35080380 5.28174105
13.21473240 4.61841920 2.15884755
11.05577610 6.71099600 7.90527870
13.56071280 7.59366440 8.66187630
10.44259620 9.44441640 9.36276495
11.70248790 9.74652040 10.15944870
11.25419790 9.57297940 3.61849965
27.64655760 13.56256060 12.37038330
19.24669320 13.04988740 7.15413270
22.93698480 14.15688180 6.73172790
16.31917710 12.10282600 4.11477300
21.76934310 15.02552960 14.97995955
29.29991490 7.04546340 14.48937345
18.03855480 10.42963680 9.06359655
16.77329490 16.59559820 5.89751310
16.83096780 15.81811020 7.50402315
15.77760570 15.25774880 6.18609330
18.19598490 15.09341260 3.24692925
19.68991680 16.60741760 6.67508835
18.29358810 8.43727700 4.10829570
19.43877360 8.04258580 6.57687480
14.86890870 5.91903720 5.13508620
15.80857050 7.44698980 3.49937100
14.96052780 8.42641620 8.57233800
15.39481260 5.87129300 7.76245215
17.02374390 8.66544580 9.16264650
18.05616510 7.24391660 9.21622635
17.67106860 5.47345740 3.20253030
17.16863790 4.34148020 4.27750035
--------------------------------------------------------------------------------------------------------
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 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2388
Maximum index for augmentation-charges 1422 (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 : 312
total energy-change (2. order) : 0.1398692E+04 (-0.4171604E+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 = 11184.11999918
-Hartree energ DENC = -16929.08239944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.04435677
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00018675
eigenvalues EBANDS = -906.23963810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1398.69208384 eV
energy without entropy = 1398.69227059 energy(sigma->0) = 1398.69214609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1128711E+04 (-0.1069750E+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 = 11184.11999918
-Hartree energ DENC = -16929.08239944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.04435677
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03447445
eigenvalues EBANDS = -2034.91671685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 269.98071738 eV
energy without entropy = 270.01519183 energy(sigma->0) = 269.99220887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5425932E+03 (-0.5280170E+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 = 11184.11999918
-Hartree energ DENC = -16929.08239944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.04435677
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03258812
eigenvalues EBANDS = -2577.51182766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -272.61250709 eV
energy without entropy = -272.57991897 energy(sigma->0) = -272.60164439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7256350E+02 (-0.6873563E+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 = 11184.11999918
-Hartree energ DENC = -16929.08239944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.04435677
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01766328
eigenvalues EBANDS = -2650.09025281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.17600740 eV
energy without entropy = -345.15834412 energy(sigma->0) = -345.17011964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2173098E+01 (-0.2158496E+01)
number of electron 183.9999819 magnetization
augmentation part 7.6864465 magnetization
Broyden mixing:
rms(total) = 0.45339E+01 rms(broyden)= 0.45315E+01
rms(prec ) = 0.48501E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -16929.08239944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.04435677
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02207000
eigenvalues EBANDS = -2652.25894415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -347.34910547 eV
energy without entropy = -347.32703546 energy(sigma->0) = -347.34174880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3564811E+02 (-0.4111423E+02)
number of electron 183.9999879 magnetization
augmentation part 3.2874824 magnetization
Broyden mixing:
rms(total) = 0.56381E+01 rms(broyden)= 0.56344E+01
rms(prec ) = 0.61830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4231
0.4231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17409.77053053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 428.85328229
PAW double counting = 9047.99527239 -8901.80144892
entropy T*S EENTRO = -0.11849390
eigenvalues EBANDS = -2227.51700143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99721531 eV
energy without entropy = -382.87872142 energy(sigma->0) = -382.95771735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5734991E+02 (-0.1757760E+02)
number of electron 183.9999862 magnetization
augmentation part 5.0812766 magnetization
Broyden mixing:
rms(total) = 0.30728E+01 rms(broyden)= 0.30691E+01
rms(prec ) = 0.33894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4520
0.5178 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17294.75932606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.93533155
PAW double counting = 10000.60511348 -9853.60542682
entropy T*S EENTRO = 0.06057071
eigenvalues EBANDS = -2283.24527014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.64730250 eV
energy without entropy = -325.70787321 energy(sigma->0) = -325.66749273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2831444E+02 (-0.4670441E+01)
number of electron 183.9999839 magnetization
augmentation part 4.8208653 magnetization
Broyden mixing:
rms(total) = 0.25935E+01 rms(broyden)= 0.25912E+01
rms(prec ) = 0.28837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4567
0.5353 0.5353 0.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17331.99070386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.05512345
PAW double counting = 10838.28741840 -10691.26395939
entropy T*S EENTRO = -0.03629108
eigenvalues EBANDS = -2218.74615840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -297.33286610 eV
energy without entropy = -297.29657502 energy(sigma->0) = -297.32076907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1436379E+02 (-0.1883748E+02)
number of electron 183.9999871 magnetization
augmentation part 4.4729112 magnetization
Broyden mixing:
rms(total) = 0.31076E+01 rms(broyden)= 0.31007E+01
rms(prec ) = 0.33845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5068
0.9789 0.5638 0.2423 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17338.64903923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 428.11478033
PAW double counting = 11191.36644531 -11044.45327183
entropy T*S EENTRO = -0.04200112
eigenvalues EBANDS = -2227.39527404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -311.69665579 eV
energy without entropy = -311.65465468 energy(sigma->0) = -311.68265542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1323983E+01 (-0.6835108E+01)
number of electron 183.9999814 magnetization
augmentation part 5.3909919 magnetization
Broyden mixing:
rms(total) = 0.25521E+01 rms(broyden)= 0.25471E+01
rms(prec ) = 0.28413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5049
1.2207 0.4236 0.4236 0.2282 0.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17348.10480022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.80092657
PAW double counting = 12500.92294537 -12353.75224341
entropy T*S EENTRO = -0.00695616
eigenvalues EBANDS = -2218.59424943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.37267249 eV
energy without entropy = -310.36571633 energy(sigma->0) = -310.37035377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1055507E+02 (-0.2620903E+01)
number of electron 183.9999841 magnetization
augmentation part 5.3736786 magnetization
Broyden mixing:
rms(total) = 0.21107E+01 rms(broyden)= 0.21091E+01
rms(prec ) = 0.23763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5201
1.3644 0.5088 0.5088 0.2615 0.2615 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17374.86807826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 430.94420493
PAW double counting = 13055.10739582 -12908.09786906
entropy T*S EENTRO = 0.01621114
eigenvalues EBANDS = -2182.28117298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -299.81760363 eV
energy without entropy = -299.83381477 energy(sigma->0) = -299.82300735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2838111E+00 (-0.2675520E+01)
number of electron 183.9999861 magnetization
augmentation part 4.5103680 magnetization
Broyden mixing:
rms(total) = 0.22761E+01 rms(broyden)= 0.22724E+01
rms(prec ) = 0.25341E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5247
1.6281 0.4746 0.4746 0.3380 0.3380 0.2100 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17410.88010856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 432.02642642
PAW double counting = 13500.06561180 -13353.24524790
entropy T*S EENTRO = 0.02163081
eigenvalues EBANDS = -2146.88380990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -299.53379256 eV
energy without entropy = -299.55542337 energy(sigma->0) = -299.54100283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1675935E+01 (-0.2790235E+01)
number of electron 183.9999839 magnetization
augmentation part 4.6209009 magnetization
Broyden mixing:
rms(total) = 0.29762E+01 rms(broyden)= 0.29709E+01
rms(prec ) = 0.33752E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5410
1.8271 0.8958 0.4012 0.4012 0.2451 0.2451 0.2072 0.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17437.42301506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 432.95586489
PAW double counting = 14072.15833170 -13925.33756384
entropy T*S EENTRO = -0.09842865
eigenvalues EBANDS = -2122.82662156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -301.20972774 eV
energy without entropy = -301.11129909 energy(sigma->0) = -301.17691819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5899195E+01 (-0.9189070E+00)
number of electron 183.9999836 magnetization
augmentation part 4.8614378 magnetization
Broyden mixing:
rms(total) = 0.16555E+01 rms(broyden)= 0.16531E+01
rms(prec ) = 0.18583E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5216
1.9415 0.9379 0.4185 0.4185 0.2653 0.2653 0.1527 0.1527 0.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17437.72048162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 433.78514146
PAW double counting = 14442.92145460 -14296.02219780
entropy T*S EENTRO = -0.03263529
eigenvalues EBANDS = -2117.60351922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -295.31053311 eV
energy without entropy = -295.27789781 energy(sigma->0) = -295.29965467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5865845E+00 (-0.5696425E+00)
number of electron 183.9999842 magnetization
augmentation part 4.8802244 magnetization
Broyden mixing:
rms(total) = 0.19704E+01 rms(broyden)= 0.19688E+01
rms(prec ) = 0.22646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5172
2.1218 1.0166 0.4101 0.4101 0.2873 0.2873 0.2068 0.2068 0.1366 0.0883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17446.67897085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.02178048
PAW double counting = 14583.12812857 -14436.20114817
entropy T*S EENTRO = 0.12002102
eigenvalues EBANDS = -2109.64863340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -295.89711757 eV
energy without entropy = -296.01713859 energy(sigma->0) = -295.93712458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8375162E+00 (-0.4489801E+00)
number of electron 183.9999858 magnetization
augmentation part 4.5776548 magnetization
Broyden mixing:
rms(total) = 0.18382E+01 rms(broyden)= 0.18359E+01
rms(prec ) = 0.20877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4737
2.1173 1.0166 0.4072 0.4072 0.2892 0.2892 0.2066 0.2066 0.1401 0.0918
0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17450.81947995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.49834649
PAW double counting = 14814.67264235 -14667.73359746
entropy T*S EENTRO = -0.21895969
eigenvalues EBANDS = -2106.49529030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -296.73463378 eV
energy without entropy = -296.51567409 energy(sigma->0) = -296.66164722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.7172744E+00 (-0.2307087E-01)
number of electron 183.9999855 magnetization
augmentation part 4.6187308 magnetization
Broyden mixing:
rms(total) = 0.17484E+01 rms(broyden)= 0.17480E+01
rms(prec ) = 0.19955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4947
2.1129 1.0907 0.4625 0.4625 0.4886 0.3127 0.2271 0.2271 0.1831 0.1831
0.0927 0.0927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17450.18284592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.41960330
PAW double counting = 14805.75219019 -14658.80375554
entropy T*S EENTRO = -0.24890103
eigenvalues EBANDS = -2106.31535513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -296.01735935 eV
energy without entropy = -295.76845832 energy(sigma->0) = -295.93439234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1912459E+00 (-0.8534766E+00)
number of electron 183.9999844 magnetization
augmentation part 4.9291143 magnetization
Broyden mixing:
rms(total) = 0.22684E+01 rms(broyden)= 0.22649E+01
rms(prec ) = 0.25445E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4928
2.1771 1.2132 0.6631 0.4494 0.4494 0.2667 0.2667 0.2318 0.2318 0.1491
0.1491 0.0794 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17447.00292220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.31893991
PAW double counting = 14782.76689558 -14635.76245452
entropy T*S EENTRO = 0.10288648
eigenvalues EBANDS = -2109.61116345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -295.82611342 eV
energy without entropy = -295.92899990 energy(sigma->0) = -295.86040891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.7677502E+00 (-0.1827346E+00)
number of electron 183.9999846 magnetization
augmentation part 5.0785621 magnetization
Broyden mixing:
rms(total) = 0.16867E+01 rms(broyden)= 0.16859E+01
rms(prec ) = 0.19160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4876
2.1856 1.3105 0.7506 0.4152 0.4152 0.3053 0.3053 0.2435 0.2024 0.2024
0.1640 0.1640 0.0811 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17451.51706424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.44183366
PAW double counting = 14832.42014403 -14685.37883829
entropy T*S EENTRO = -0.10697664
eigenvalues EBANDS = -2104.27916650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -295.05836321 eV
energy without entropy = -294.95138657 energy(sigma->0) = -295.02270433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9263294E+00 (-0.1006284E+00)
number of electron 183.9999840 magnetization
augmentation part 4.9318559 magnetization
Broyden mixing:
rms(total) = 0.11191E+01 rms(broyden)= 0.11181E+01
rms(prec ) = 0.12796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4640
2.1884 1.3166 0.7402 0.4124 0.4124 0.3465 0.2807 0.2807 0.2034 0.2034
0.1627 0.1627 0.0804 0.0804 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17455.81310725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.48259620
PAW double counting = 14850.52247147 -14703.47343680
entropy T*S EENTRO = -0.25893931
eigenvalues EBANDS = -2098.95332288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.13203380 eV
energy without entropy = -293.87309449 energy(sigma->0) = -294.04572070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.8855779E-01 (-0.6674628E-01)
number of electron 183.9999850 magnetization
augmentation part 4.8717814 magnetization
Broyden mixing:
rms(total) = 0.40780E+00 rms(broyden)= 0.40667E+00
rms(prec ) = 0.46797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4488
2.1965 1.2933 0.5446 0.5446 0.3990 0.3990 0.3215 0.3215 0.2217 0.2217
0.1801 0.1801 0.1390 0.0803 0.0803 0.0575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17456.33003127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.45543448
PAW double counting = 14852.85334342 -14705.80207487
entropy T*S EENTRO = -0.40292651
eigenvalues EBANDS = -2098.17892605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.04347602 eV
energy without entropy = -293.64054951 energy(sigma->0) = -293.90916718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2776454E-01 (-0.2054168E-01)
number of electron 183.9999847 magnetization
augmentation part 4.8941277 magnetization
Broyden mixing:
rms(total) = 0.33843E+00 rms(broyden)= 0.33760E+00
rms(prec ) = 0.37892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4989
2.2010 1.6884 0.9935 0.7211 0.4039 0.4039 0.3504 0.3047 0.3047 0.2220
0.2220 0.1614 0.1614 0.1288 0.0808 0.0808 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17456.45245043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.43804892
PAW double counting = 14853.61672384 -14706.56189912
entropy T*S EENTRO = -0.46915911
eigenvalues EBANDS = -2098.00420943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.07124056 eV
energy without entropy = -293.60208145 energy(sigma->0) = -293.91485419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1588483E+00 (-0.4923794E-01)
number of electron 183.9999840 magnetization
augmentation part 4.9904613 magnetization
Broyden mixing:
rms(total) = 0.11983E+01 rms(broyden)= 0.11977E+01
rms(prec ) = 0.13600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5039
2.2497 1.9039 1.0549 0.7624 0.4107 0.4107 0.3527 0.3527 0.2093 0.2093
0.2375 0.2375 0.1901 0.1445 0.1309 0.0808 0.0808 0.0520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17461.68268679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.51021077
PAW double counting = 14857.98029288 -14710.88800372
entropy T*S EENTRO = -0.30308398
eigenvalues EBANDS = -2093.20852281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.23008887 eV
energy without entropy = -293.92700489 energy(sigma->0) = -294.12906088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1590606E+00 (-0.4396964E-01)
number of electron 183.9999852 magnetization
augmentation part 4.7964052 magnetization
Broyden mixing:
rms(total) = 0.77158E+00 rms(broyden)= 0.76967E+00
rms(prec ) = 0.87840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4960
2.1052 2.1052 1.0695 0.7545 0.4008 0.4008 0.3900 0.3900 0.2749 0.2749
0.2118 0.2118 0.1755 0.1755 0.1347 0.1347 0.0808 0.0808 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17463.52273673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.60329753
PAW double counting = 14862.99952749 -14715.90048277
entropy T*S EENTRO = -0.46306752
eigenvalues EBANDS = -2091.14927101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.07102824 eV
energy without entropy = -293.60796072 energy(sigma->0) = -293.91667240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) : 0.2003566E-01 (-0.7295191E-01)
number of electron 183.9999847 magnetization
augmentation part 4.8261577 magnetization
Broyden mixing:
rms(total) = 0.18689E+00 rms(broyden)= 0.18512E+00
rms(prec ) = 0.21131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5370
2.3653 2.3653 1.0770 0.9745 0.5063 0.5063 0.4154 0.4154 0.3160 0.3160
0.2728 0.2107 0.2107 0.1638 0.1638 0.1290 0.1181 0.0808 0.0808 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17465.00845755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.58705551
PAW double counting = 14855.91623815 -14708.80918199
entropy T*S EENTRO = -0.44293794
eigenvalues EBANDS = -2089.65541353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.05099258 eV
energy without entropy = -293.60805463 energy(sigma->0) = -293.90334660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1082365E+00 (-0.8269782E-02)
number of electron 183.9999841 magnetization
augmentation part 4.9346196 magnetization
Broyden mixing:
rms(total) = 0.87332E+00 rms(broyden)= 0.87287E+00
rms(prec ) = 0.99540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5288
2.3540 2.3540 1.1968 0.9245 0.5637 0.5637 0.4154 0.4154 0.3286 0.3286
0.2597 0.2122 0.2122 0.1829 0.1829 0.1382 0.1382 0.1200 0.0808 0.0808
0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17468.01366850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.61134691
PAW double counting = 14846.51442789 -14699.39226456
entropy T*S EENTRO = -0.38467931
eigenvalues EBANDS = -2086.85609630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.15922908 eV
energy without entropy = -293.77454977 energy(sigma->0) = -294.03100265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.5711251E-01 (-0.7409650E-02)
number of electron 183.9999850 magnetization
augmentation part 4.8228476 magnetization
Broyden mixing:
rms(total) = 0.73535E+00 rms(broyden)= 0.73380E+00
rms(prec ) = 0.83513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5282
2.4442 2.4442 1.0292 1.0292 0.6310 0.6310 0.4139 0.4139 0.3411 0.3313
0.3313 0.2447 0.2120 0.2120 0.1652 0.1652 0.1251 0.1251 0.1182 0.0808
0.0808 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17468.21113393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.66164234
PAW double counting = 14847.64119645 -14700.51934400
entropy T*S EENTRO = -0.42065823
eigenvalues EBANDS = -2086.61552398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.10211657 eV
energy without entropy = -293.68145834 energy(sigma->0) = -293.96189716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7154647E-01 (-0.1270749E+00)
number of electron 183.9999846 magnetization
augmentation part 4.8846184 magnetization
Broyden mixing:
rms(total) = 0.99867E+00 rms(broyden)= 0.99729E+00
rms(prec ) = 0.11375E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5329
2.3852 2.3852 1.3419 1.0285 0.6115 0.6115 0.6158 0.4123 0.4123 0.3233
0.3233 0.2435 0.2435 0.2111 0.2111 0.1635 0.1635 0.0808 0.0808 0.1266
0.1147 0.1147 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17469.62902907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.66674410
PAW double counting = 14838.87384416 -14691.74543948
entropy T*S EENTRO = -0.36990505
eigenvalues EBANDS = -2085.33158247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.17366304 eV
energy without entropy = -293.80375798 energy(sigma->0) = -294.05036135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.9454709E-01 (-0.2198439E-01)
number of electron 183.9999848 magnetization
augmentation part 4.8371146 magnetization
Broyden mixing:
rms(total) = 0.44638E+00 rms(broyden)= 0.44441E+00
rms(prec ) = 0.50888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5453
2.5352 2.5352 1.2488 1.2488 0.6623 0.6623 0.4135 0.4135 0.4631 0.4631
0.3136 0.3136 0.2478 0.2478 0.2113 0.2113 0.1639 0.1639 0.0808 0.0808
0.1273 0.1131 0.1131 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17470.83129221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.72254486
PAW double counting = 14839.99858836 -14692.87443633
entropy T*S EENTRO = -0.48026211
eigenvalues EBANDS = -2083.97596330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.07911595 eV
energy without entropy = -293.59885384 energy(sigma->0) = -293.91902858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1550029E-01 (-0.7315392E-02)
number of electron 183.9999848 magnetization
augmentation part 4.8815697 magnetization
Broyden mixing:
rms(total) = 0.17251E+00 rms(broyden)= 0.17212E+00
rms(prec ) = 0.19709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5682
2.6175 2.6175 1.3735 1.3735 0.9361 0.6532 0.6532 0.4136 0.4136 0.3655
0.3655 0.3031 0.3031 0.2492 0.2492 0.2110 0.2110 0.1636 0.1636 0.0808
0.0808 0.1270 0.1136 0.1136 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17471.84506147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.69071166
PAW double counting = 14827.92194541 -14680.78990043
entropy T*S EENTRO = -0.43742679
eigenvalues EBANDS = -2082.99658940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.09461624 eV
energy without entropy = -293.65718946 energy(sigma->0) = -293.94880732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4005583E-01 (-0.2180607E-01)
number of electron 183.9999852 magnetization
augmentation part 4.7855697 magnetization
Broyden mixing:
rms(total) = 0.62158E+00 rms(broyden)= 0.62129E+00
rms(prec ) = 0.70910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
3.2928 2.4247 1.5748 1.5748 0.9547 0.6924 0.6924 0.4127 0.4127 0.4575
0.4575 0.3267 0.3267 0.2113 0.2113 0.2336 0.2336 0.2170 0.1636 0.1636
0.0808 0.0808 0.1272 0.1134 0.1134 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17473.12617739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.73244245
PAW double counting = 14832.18322293 -14685.05449227
entropy T*S EENTRO = -0.46254531
eigenvalues EBANDS = -2081.76882727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.13467208 eV
energy without entropy = -293.67212677 energy(sigma->0) = -293.98049031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3974812E-01 (-0.1259168E-01)
number of electron 183.9999849 magnetization
augmentation part 4.8248698 magnetization
Broyden mixing:
rms(total) = 0.18370E+00 rms(broyden)= 0.18330E+00
rms(prec ) = 0.20930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6038
3.4559 2.4197 1.6314 1.4394 0.8800 0.7425 0.7425 0.4132 0.4132 0.5175
0.4832 0.4832 0.3252 0.3252 0.2113 0.2113 0.2366 0.2366 0.2410 0.1637
0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17474.37165750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.74632996
PAW double counting = 14829.86815750 -14682.73702778
entropy T*S EENTRO = -0.48318605
eigenvalues EBANDS = -2080.47924487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.09492396 eV
energy without entropy = -293.61173791 energy(sigma->0) = -293.93386194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1533333E-01 (-0.2224097E-03)
number of electron 183.9999848 magnetization
augmentation part 4.8343397 magnetization
Broyden mixing:
rms(total) = 0.76255E-01 rms(broyden)= 0.75759E-01
rms(prec ) = 0.84969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6384
3.9721 2.3886 1.7920 1.1622 1.1622 1.0735 0.7409 0.7409 0.4130 0.4130
0.4640 0.4384 0.4384 0.3264 0.3264 0.2113 0.2113 0.2332 0.2332 0.2391
0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17475.63493819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.75177038
PAW double counting = 14827.92036568 -14680.78698364
entropy T*S EENTRO = -0.47400907
eigenvalues EBANDS = -2079.24816722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.11025729 eV
energy without entropy = -293.63624822 energy(sigma->0) = -293.95225426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9649979E-02 (-0.1509433E-03)
number of electron 183.9999847 magnetization
augmentation part 4.8564793 magnetization
Broyden mixing:
rms(total) = 0.70461E-01 rms(broyden)= 0.70333E-01
rms(prec ) = 0.80280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6840
4.7096 2.2807 2.1539 1.3487 1.3487 1.0024 0.7348 0.7348 0.6519 0.4130
0.4130 0.4689 0.4500 0.4500 0.3265 0.3265 0.2113 0.2113 0.2338 0.2338
0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17476.45243662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.75628647
PAW double counting = 14826.38544785 -14679.24942998
entropy T*S EENTRO = -0.47092614
eigenvalues EBANDS = -2078.45055362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.11990727 eV
energy without entropy = -293.64898113 energy(sigma->0) = -293.96293189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1023010E-01 (-0.2496986E-03)
number of electron 183.9999848 magnetization
augmentation part 4.8443624 magnetization
Broyden mixing:
rms(total) = 0.90964E-01 rms(broyden)= 0.90834E-01
rms(prec ) = 0.10444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7226
5.4108 2.4323 2.4323 1.4170 1.4170 0.9895 0.7967 0.7967 0.6057 0.6057
0.4130 0.4130 0.4649 0.4048 0.4048 0.3257 0.3257 0.2113 0.2113 0.2339
0.2339 0.2381 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17477.62623117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.77049216
PAW double counting = 14826.77880419 -14679.64186930
entropy T*S EENTRO = -0.47836163
eigenvalues EBANDS = -2077.29467640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.13013737 eV
energy without entropy = -293.65177574 energy(sigma->0) = -293.97068349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3996755E-02 (-0.7888513E-04)
number of electron 183.9999848 magnetization
augmentation part 4.8347884 magnetization
Broyden mixing:
rms(total) = 0.92122E-01 rms(broyden)= 0.92094E-01
rms(prec ) = 0.10517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7440
5.8120 2.5102 2.5102 1.4637 1.4637 0.9471 0.8428 0.8428 0.6667 0.6667
0.5668 0.4130 0.4130 0.4267 0.4267 0.4178 0.3260 0.3260 0.2113 0.2113
0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134
0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17478.36305304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.77740085
PAW double counting = 14827.44924240 -14680.31276838
entropy T*S EENTRO = -0.48300155
eigenvalues EBANDS = -2076.56365918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.13413412 eV
energy without entropy = -293.65113257 energy(sigma->0) = -293.97313361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1587757E-02 (-0.9398004E-04)
number of electron 183.9999848 magnetization
augmentation part 4.8516537 magnetization
Broyden mixing:
rms(total) = 0.17292E-01 rms(broyden)= 0.17059E-01
rms(prec ) = 0.18898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7755
6.1379 3.0100 2.3262 1.6800 1.2726 1.2726 0.7982 0.7982 0.7970 0.7970
0.5905 0.5905 0.4130 0.4130 0.4236 0.4236 0.3955 0.3260 0.3260 0.2113
0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134
0.1134 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17478.71934250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.77611353
PAW double counting = 14827.62190081 -14680.48428542
entropy T*S EENTRO = -0.47733530
eigenvalues EBANDS = -2076.21447779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.13572188 eV
energy without entropy = -293.65838659 energy(sigma->0) = -293.97661012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2486059E-02 (-0.2082600E-04)
number of electron 183.9999848 magnetization
augmentation part 4.8500274 magnetization
Broyden mixing:
rms(total) = 0.16877E-01 rms(broyden)= 0.16849E-01
rms(prec ) = 0.18834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8101
6.7663 3.2033 2.1786 2.1786 1.3725 1.3725 0.7967 0.7967 0.8466 0.8466
0.5787 0.5787 0.4130 0.4130 0.4283 0.4283 0.4453 0.4153 0.3260 0.3260
0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272
0.1134 0.1134 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17478.84075187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.77382708
PAW double counting = 14828.12813341 -14680.99006716
entropy T*S EENTRO = -0.47565060
eigenvalues EBANDS = -2076.09540358
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.13820794 eV
energy without entropy = -293.66255734 energy(sigma->0) = -293.97965774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.1331675E-02 (-0.1161044E-04)
number of electron 183.9999847 magnetization
augmentation part 4.8525797 magnetization
Broyden mixing:
rms(total) = 0.46043E-01 rms(broyden)= 0.45994E-01
rms(prec ) = 0.52506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8298
7.2300 3.2419 2.2678 2.2678 1.4184 1.4184 0.9469 0.8297 0.8297 0.6476
0.6476 0.6530 0.6530 0.4130 0.4130 0.4200 0.4200 0.4359 0.3851 0.3260
0.3260 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808
0.1272 0.1134 0.1134 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17478.89351188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.77109876
PAW double counting = 14828.49618462 -14681.35788022
entropy T*S EENTRO = -0.47511605
eigenvalues EBANDS = -2076.04201963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.13953962 eV
energy without entropy = -293.66442357 energy(sigma->0) = -293.98116760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1057649E-02 (-0.8598917E-05)
number of electron 183.9999847 magnetization
augmentation part 4.8540182 magnetization
Broyden mixing:
rms(total) = 0.42331E-01 rms(broyden)= 0.42328E-01
rms(prec ) = 0.48421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8426
7.3992 3.5011 2.2847 2.1069 1.4656 1.4656 0.9615 0.8685 0.8685 0.8192
0.8192 0.6159 0.5704 0.5704 0.4130 0.4130 0.4299 0.4299 0.4062 0.4062
0.3260 0.3260 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808
0.0808 0.1272 0.1134 0.1134 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17478.90356890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.76939308
PAW double counting = 14829.01135050 -14681.87300169
entropy T*S EENTRO = -0.47396404
eigenvalues EBANDS = -2076.03251099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.14059726 eV
energy without entropy = -293.66663323 energy(sigma->0) = -293.98260925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5684473E-03 (-0.1910514E-04)
number of electron 183.9999848 magnetization
augmentation part 4.8481976 magnetization
Broyden mixing:
rms(total) = 0.23682E-01 rms(broyden)= 0.23596E-01
rms(prec ) = 0.26836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8690
7.7248 3.6123 2.3935 2.3935 1.5023 1.5023 0.9616 0.9616 0.8849 0.8849
0.8184 0.8184 0.5626 0.5626 0.4130 0.4130 0.5401 0.4275 0.4275 0.4160
0.3879 0.3260 0.3260 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637
0.0808 0.0808 0.1272 0.1134 0.1134 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17478.92507710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.76943258
PAW double counting = 14829.34743101 -14682.20940521
entropy T*S EENTRO = -0.47582237
eigenvalues EBANDS = -2076.00942940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.14116571 eV
energy without entropy = -293.66534334 energy(sigma->0) = -293.98255826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5915899E-03 (-0.4306141E-05)
number of electron 183.9999848 magnetization
augmentation part 4.8486459 magnetization
Broyden mixing:
rms(total) = 0.10990E-01 rms(broyden)= 0.10984E-01
rms(prec ) = 0.12546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8950
7.9086 4.0476 2.4673 2.4673 1.5673 1.5673 1.1430 1.1430 0.8242 0.8242
0.8120 0.7795 0.7795 0.5564 0.5564 0.4130 0.4130 0.5222 0.4261 0.4261
0.4115 0.3841 0.3260 0.3260 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637
0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17478.93215823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.76792532
PAW double counting = 14829.16149233 -14682.02338597
entropy T*S EENTRO = -0.47680491
eigenvalues EBANDS = -2076.00053061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.14175730 eV
energy without entropy = -293.66495239 energy(sigma->0) = -293.98282233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2504825E-03 (-0.2008814E-05)
number of electron 183.9999848 magnetization
augmentation part 4.8492868 magnetization
Broyden mixing:
rms(total) = 0.36850E-02 rms(broyden)= 0.36589E-02
rms(prec ) = 0.42159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9098
8.0877 4.2885 2.5374 2.5374 1.7111 1.7111 1.0845 1.0845 0.9188 0.8337
0.8337 0.8232 0.8232 0.5635 0.5635 0.4130 0.4130 0.5514 0.4868 0.4250
0.4250 0.3903 0.3903 0.3260 0.3260 0.2113 0.2113 0.2338 0.2338 0.2382
0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17478.92668818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.76745350
PAW double counting = 14829.01704013 -14681.87889896
entropy T*S EENTRO = -0.47601704
eigenvalues EBANDS = -2076.00660202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.14200778 eV
energy without entropy = -293.66599075 energy(sigma->0) = -293.98333544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2140574E-03 (-0.9065513E-06)
number of electron 183.9999848 magnetization
augmentation part 4.8493569 magnetization
Broyden mixing:
rms(total) = 0.73880E-02 rms(broyden)= 0.73810E-02
rms(prec ) = 0.84248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9421
8.3317 4.8444 2.5783 2.5783 1.7185 1.7185 1.3359 1.0876 1.0876 0.8751
0.8751 0.8165 0.8165 0.6579 0.6579 0.5580 0.5580 0.4130 0.4130 0.5046
0.4254 0.4254 0.4020 0.3863 0.3260 0.3260 0.2113 0.2113 0.2338 0.2338
0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17478.93210706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.76697222
PAW double counting = 14828.84140465 -14681.70320869
entropy T*S EENTRO = -0.47633278
eigenvalues EBANDS = -2076.00065494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.14222184 eV
energy without entropy = -293.66588906 energy(sigma->0) = -293.98344425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1409221E-03 (-0.1068576E-05)
number of electron 183.9999848 magnetization
augmentation part 4.8474449 magnetization
Broyden mixing:
rms(total) = 0.13011E-01 rms(broyden)= 0.12998E-01
rms(prec ) = 0.14877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9570
8.4711 5.1657 2.8471 2.5055 2.1397 1.4700 1.4700 1.1052 1.1052 0.8867
0.8867 0.8145 0.8145 0.6486 0.6486 0.5528 0.5528 0.4130 0.4130 0.5464
0.5104 0.4248 0.4248 0.3993 0.3866 0.3260 0.3260 0.2113 0.2113 0.2338
0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17478.93849410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.76702002
PAW double counting = 14828.81637271 -14681.67823424
entropy T*S EENTRO = -0.47720944
eigenvalues EBANDS = -2075.99352248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.14236276 eV
energy without entropy = -293.66515333 energy(sigma->0) = -293.98329295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5033153E-04 (-0.7402241E-06)
number of electron 183.9999848 magnetization
augmentation part 4.8488142 magnetization
Broyden mixing:
rms(total) = 0.11966E-02 rms(broyden)= 0.11694E-02
rms(prec ) = 0.13209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9777
8.5859 5.4285 3.0760 2.5168 2.1839 1.5025 1.5025 1.1450 1.1450 0.8107
0.8107 0.8776 0.8776 0.8863 0.8863 0.4130 0.4130 0.5593 0.5593 0.5687
0.5687 0.4568 0.4248 0.4248 0.4021 0.3854 0.3260 0.3260 0.2113 0.2113
0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134
0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17478.93682955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.76672706
PAW double counting = 14828.73198327 -14681.59380084
entropy T*S EENTRO = -0.47643518
eigenvalues EBANDS = -2075.99576262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.14241310 eV
energy without entropy = -293.66597791 energy(sigma->0) = -293.98360137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4057349E-04 (-0.1609249E-06)
number of electron 183.9999848 magnetization
augmentation part 4.8491005 magnetization
Broyden mixing:
rms(total) = 0.25892E-02 rms(broyden)= 0.25842E-02
rms(prec ) = 0.29526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9891
8.6894 5.5967 3.3254 2.3705 2.3705 1.5805 1.5805 1.1583 1.1583 1.0213
0.8877 0.8877 0.8133 0.8133 0.7990 0.4130 0.4130 0.6064 0.6064 0.5585
0.5585 0.5577 0.4643 0.4249 0.4249 0.4019 0.3855 0.3260 0.3260 0.2113
0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134
0.1134 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17478.93089599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.76653023
PAW double counting = 14828.71027454 -14681.57209085
entropy T*S EENTRO = -0.47638186
eigenvalues EBANDS = -2076.00159452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.14245367 eV
energy without entropy = -293.66607181 energy(sigma->0) = -293.98365972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2704364E-04 (-0.1288789E-06)
number of electron 183.9999848 magnetization
augmentation part 4.8490320 magnetization
Broyden mixing:
rms(total) = 0.38035E-03 rms(broyden)= 0.37375E-03
rms(prec ) = 0.42859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0046
8.7707 5.8342 3.5230 2.4160 2.4160 1.6489 1.6489 1.2510 1.1112 1.1112
0.9929 0.9929 0.8060 0.8060 0.7365 0.7365 0.4130 0.4130 0.5901 0.5901
0.5584 0.5584 0.5047 0.4574 0.4249 0.4249 0.4015 0.3858 0.3260 0.3260
0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272
0.1134 0.1134 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17478.92851870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.76650948
PAW double counting = 14828.72932317 -14681.59113628
entropy T*S EENTRO = -0.47643023
eigenvalues EBANDS = -2076.00393293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.14248071 eV
energy without entropy = -293.66605048 energy(sigma->0) = -293.98367064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2186107E-04 (-0.9347307E-07)
number of electron 183.9999848 magnetization
augmentation part 4.8487013 magnetization
Broyden mixing:
rms(total) = 0.24854E-02 rms(broyden)= 0.24840E-02
rms(prec ) = 0.28340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0286
8.8004 6.2073 3.6844 2.6513 2.3989 1.8358 1.8358 1.3333 1.2331 1.2331
0.8819 0.8819 0.8636 0.8636 0.8107 0.8107 0.6146 0.6146 0.4130 0.4130
0.5581 0.5581 0.5756 0.4728 0.4249 0.4249 0.3260 0.3260 0.4006 0.4006
0.3852 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808
0.1272 0.1134 0.1134 0.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17478.92938801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.76647399
PAW double counting = 14828.74770237 -14681.60952288
entropy T*S EENTRO = -0.47649887
eigenvalues EBANDS = -2076.00297395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.14250257 eV
energy without entropy = -293.66600371 energy(sigma->0) = -293.98366962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1165394E-04 (-0.6813210E-07)
number of electron 183.9999848 magnetization
augmentation part 4.8487616 magnetization
Broyden mixing:
rms(total) = 0.18862E-02 rms(broyden)= 0.18861E-02
rms(prec ) = 0.21562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0969
8.8475 6.4920 3.9752 2.7799 2.1301 2.1301 1.6662 1.1583 1.1583 0.9687
0.9687 1.0066 0.9475 0.9475 0.7825 0.7825 0.6372 0.6372 0.3736 0.3736
0.5296 0.5296 0.4585 0.4585 0.0153 0.0365 0.0544 0.0620 0.0863 0.0863
0.1209 0.1460 0.2611 0.2611 0.1879 0.2815 0.3613 0.3970 0.3933 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17478.92910230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.76641956
PAW double counting = 14828.75679820 -14681.61861897
entropy T*S EENTRO = -0.47652120
eigenvalues EBANDS = -2076.00319430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.14251423 eV
energy without entropy = -293.66599303 energy(sigma->0) = -293.98367383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6840656E-05 (-0.5711692E-07)
number of electron 183.9999848 magnetization
augmentation part 4.8487616 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11184.11999918
-Hartree energ DENC = -17478.92833529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.76636659
PAW double counting = 14828.74966153 -14681.61147081
entropy T*S EENTRO = -0.47638103
eigenvalues EBANDS = -2076.00406683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.14252107 eV
energy without entropy = -293.66614004 energy(sigma->0) = -293.98372739
--------------------------------------------------------------------------------------------------------
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 -57.8736 2 -58.3847 3 -58.3899 4 -59.4981 5 -62.1370
6 -59.2129 7 -94.2745 8 -93.5861 9 -94.3724 10 -96.5202
11 -94.0432 12 -94.2270 13 -96.3654 14 -94.3562 15 -92.2450
16 -94.5604 17 -81.4076 18 -80.4270 19 -81.2634 20 -80.2603
21 -79.2790 22 -79.0140 23 -81.3936 24 -81.9867 25 -73.0688
26 -73.3662 27 -74.0665 28 -72.6159 29 -74.8245 30 -71.9112
31 -42.3374 32 -41.9050 33 -43.8523 34 -41.9741 35 -42.0713
36 -42.0753 37 -42.0980 38 -42.0519 39 -42.0518 40 -44.4417
41 -44.1727 42 -43.2845 43 -40.5197 44 -41.2161 45 -40.4731
46 -39.9783 47 -40.7981 48 -43.7152 49 -43.5157 50 -41.0228
51 -40.6645 52 -41.4205 53 -41.1705 54 -41.0259 55 -40.4867
56 -40.5956 57 -40.1726 58 -41.9748 59 -41.9579 60 -41.8661
61 -45.6204 62 -44.9600 63 -39.5932 64 -41.7449 65 -39.3173
66 -38.7935 67 -40.8205 68 -40.3829 69 -44.0218 70 -44.1838
71 -42.3166 72 -43.2763
E-fermi : -5.0695 XC(G=0): -1.3258 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5362 2.00000
2 -25.2635 2.00000
3 -25.2566 2.00000
4 -24.8322 2.00000
5 -24.4046 2.00000
6 -24.2188 2.00000
7 -22.9082 2.00000
8 -21.2807 2.00000
9 -20.5484 2.00000
10 -20.2443 2.00000
11 -20.1818 2.00000
12 -19.7137 2.00000
13 -17.8674 2.00000
14 -17.5491 2.00000
15 -17.1480 2.00000
16 -17.0693 2.00000
17 -16.7585 2.00000
18 -16.5103 2.00000
19 -15.3559 2.00000
20 -13.8860 2.00000
21 -13.8107 2.00000
22 -13.8025 2.00000
23 -13.4671 2.00000
24 -13.2735 2.00000
25 -12.8863 2.00000
26 -12.8277 2.00000
27 -12.6196 2.00000
28 -12.5511 2.00000
29 -12.4736 2.00000
30 -12.3847 2.00000
31 -12.2409 2.00000
32 -11.5021 2.00000
33 -11.4638 2.00000
34 -11.2499 2.00000
35 -11.0803 2.00000
36 -10.9460 2.00000
37 -10.8212 2.00000
38 -10.6849 2.00000
39 -10.6729 2.00000
40 -10.5455 2.00000
41 -10.4037 2.00000
42 -10.2910 2.00000
43 -10.0132 2.00000
44 -9.9386 2.00000
45 -9.9028 2.00000
46 -9.8390 2.00000
47 -9.6250 2.00000
48 -9.5684 2.00000
49 -9.4377 2.00000
50 -9.3779 2.00000
51 -9.3273 2.00000
52 -9.1805 2.00000
53 -9.0662 2.00000
54 -8.9404 2.00000
55 -8.8146 2.00000
56 -8.7368 2.00000
57 -8.6498 2.00000
58 -8.4648 2.00000
59 -8.3127 2.00000
60 -8.2961 2.00000
61 -8.1567 2.00000
62 -8.1314 2.00000
63 -8.1122 2.00000
64 -8.0635 2.00000
65 -7.7900 2.00000
66 -7.7039 2.00000
67 -7.6820 2.00000
68 -7.5100 2.00000
69 -7.4375 2.00000
70 -7.4225 2.00000
71 -7.2898 2.00000
72 -7.1921 2.00000
73 -6.9106 2.00000
74 -6.5725 2.00000
75 -6.5208 2.00000
76 -6.1548 2.00000
77 -5.7421 2.00002
78 -5.6817 2.00013
79 -5.6654 2.00021
80 -5.6060 2.00098
81 -5.5490 2.00362
82 -5.4003 2.04118
83 -5.3653 2.05713
84 -5.3443 2.06535
85 -5.2329 1.98853
86 -5.1971 1.87276
87 -5.1666 1.72410
88 -5.1440 1.58504
89 -5.1006 1.25996
90 -5.0803 1.09163
91 -5.0767 1.06114
92 -5.0761 1.05623
93 -5.0697 1.00226
94 -5.0465 0.80712
95 -5.0366 0.72598
96 -5.0260 0.64136
97 -5.0119 0.53470
98 -4.9915 0.39237
99 -4.9487 0.15658
100 -4.8977 -0.00715
101 -4.7822 -0.06073
102 -4.5069 -0.00051
103 -4.0622 -0.00000
104 -3.1563 -0.00000
105 -2.4164 -0.00000
106 -2.2848 -0.00000
107 -2.2162 -0.00000
108 -2.0160 -0.00000
109 -1.8934 -0.00000
110 -1.8412 -0.00000
111 -1.6366 -0.00000
112 -1.5539 -0.00000
113 -1.2989 -0.00000
114 -1.2537 -0.00000
115 -0.7874 -0.00000
116 -0.6942 -0.00000
117 -0.6644 -0.00000
118 -0.6272 -0.00000
119 -0.5173 -0.00000
120 -0.4680 -0.00000
121 -0.3025 -0.00000
122 -0.2492 -0.00000
123 -0.1870 -0.00000
124 -0.1384 -0.00000
125 -0.0837 -0.00000
126 -0.0493 -0.00000
127 0.0709 -0.00000
128 0.1034 -0.00000
129 0.1449 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.202 13.567 -0.002 0.002 0.002 0.005 -0.007 -0.008
13.567 18.041 -0.002 0.003 0.003 0.007 -0.009 -0.010
-0.002 -0.002 -4.329 0.002 -0.002 8.467 -0.003 0.005
0.002 0.003 0.002 -4.328 0.001 -0.003 8.466 -0.002
0.002 0.003 -0.002 0.001 -4.323 0.005 -0.002 8.456
0.005 0.007 8.467 -0.003 0.005 -18.697 0.005 -0.009
-0.007 -0.009 -0.003 8.466 -0.002 0.005 -18.694 0.005
-0.008 -0.010 0.005 -0.002 8.456 -0.009 0.005 -18.673
total augmentation occupancy for first ion, spin component: 1
7.793 -3.384 -0.046 0.089 0.091 -0.010 0.015 0.018
-3.384 1.501 0.045 -0.084 -0.081 0.006 -0.009 -0.012
-0.046 0.045 1.587 -0.025 -0.008 0.139 -0.006 0.006
0.089 -0.084 -0.025 1.616 0.065 -0.006 0.138 0.004
0.091 -0.081 -0.008 0.065 1.745 0.006 0.004 0.136
-0.010 0.006 0.139 -0.006 0.006 0.012 -0.001 0.001
0.015 -0.009 -0.006 0.138 0.004 -0.001 0.012 0.000
0.018 -0.012 0.006 0.004 0.136 0.001 0.000 0.011
------------------------ 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 3268.33677 2389.68499 5526.08604 67.70658 272.79060 731.67782
Hartree 5205.59734 4733.51818 7539.63389 -76.08257 146.70951 603.29881
E(xc) -692.37170 -692.24293 -692.21054 0.27897 -0.05389 -0.14726
Local -10448.98026 -9132.03974-15013.64080 12.17055 -434.51535 -1326.91065
n-local 19.10435 0.87902 15.47803 10.42527 12.12099 10.73643
augment 1.48070 2.33813 -1.43670 -1.24287 -0.47438 -0.59858
Kinetic 2627.84101 2639.86054 2580.93841 -6.50004 1.71648 -3.94511
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2290417 -45.2390613 -32.3889197 6.7558781 -1.7060381 14.1114562
in kB -1.1088922 -8.0534443 -5.7658659 1.2026794 -0.3037084 2.5121172
external PRESSURE = -4.9760674 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.116E+03 -.425E+02 -.103E+03 -.119E+03 0.443E+02 0.101E+03 0.241E+01 -.161E+01 0.222E+01 0.426E-02 -.193E-02 -.140E-02
0.728E+02 0.178E+03 -.551E+00 -.716E+02 -.175E+03 0.225E+01 -.206E+01 -.335E+01 -.223E+01 0.439E-02 -.359E-03 0.935E-04
0.165E+03 0.122E+03 0.376E+02 -.163E+03 -.120E+03 -.374E+02 -.232E+01 -.231E+01 -.564E+00 0.157E-02 -.201E-02 -.801E-03
-.134E+03 -.345E+02 0.374E+02 0.133E+03 0.313E+02 -.405E+02 0.594E+01 0.361E+01 0.588E+01 -.293E-02 -.112E-02 0.337E-03
-.527E+02 -.521E+01 0.143E+00 0.539E+02 0.300E+01 -.179E+01 -.192E+01 0.340E+01 0.255E+01 -.151E-02 -.385E-03 -.167E-03
0.225E+02 -.633E+02 -.440E+02 -.234E+02 0.616E+02 0.444E+02 0.975E+00 0.398E+01 -.397E+00 0.170E-02 -.286E-02 -.268E-03
0.577E+02 0.439E+02 0.550E+01 -.642E+02 -.455E+02 -.174E+01 0.827E+01 0.392E+00 -.298E+01 0.455E-02 -.164E-02 -.587E-04
0.130E+03 0.232E+02 0.307E+02 -.129E+03 -.254E+02 -.240E+02 -.124E+01 0.176E+01 -.541E+01 0.278E-02 -.182E-02 -.115E-02
-.129E+03 -.108E+03 -.230E+02 0.128E+03 0.110E+03 0.190E+02 -.186E+01 -.490E+01 0.133E+02 0.384E-02 -.197E-02 -.994E-04
-.166E+02 0.896E+02 0.123E+03 0.161E+02 -.909E+02 -.126E+03 0.116E+01 0.279E+01 0.464E+01 0.303E-02 -.546E-03 0.908E-03
-.335E+02 0.105E+03 -.707E+02 0.321E+02 -.108E+03 0.695E+02 0.802E+00 0.200E+01 -.134E+01 0.250E-02 0.450E-03 -.246E-02
-.867E+02 0.379E+02 -.112E+03 0.907E+02 -.321E+02 0.105E+03 -.620E+01 -.459E+01 0.435E+01 -.193E-02 -.374E-03 -.959E-03
-.581E+02 0.349E+01 -.410E+02 0.529E+02 0.260E+00 0.414E+02 0.216E+01 -.316E+01 -.167E+01 0.241E-03 -.263E-02 0.690E-03
-.112E+03 0.260E+02 0.317E+02 0.121E+03 -.286E+02 -.349E+02 -.107E+02 0.565E+01 -.202E+01 0.119E-02 0.382E-02 0.421E-03
0.288E+02 0.127E+03 0.121E+03 -.320E+02 -.117E+03 -.116E+03 -.424E+01 -.222E+02 -.211E+02 0.115E-02 0.146E-02 0.259E-03
0.106E+03 0.101E+03 -.322E+02 -.981E+02 -.101E+03 0.422E+02 -.308E+02 -.797E+01 -.216E+02 0.185E-02 0.191E-02 -.807E-03
-.189E+02 0.157E+01 0.281E+03 0.345E+02 -.191E+02 -.296E+03 -.183E+02 0.222E+02 0.155E+02 0.597E-02 -.237E-02 0.550E-03
0.320E+02 -.197E+03 -.174E+03 -.485E+02 0.209E+03 0.195E+03 0.192E+02 -.118E+02 -.230E+02 0.747E-02 -.351E-02 -.108E-02
0.711E+02 -.199E+03 0.234E+03 -.399E+02 0.209E+03 -.233E+03 -.338E+02 -.935E+01 -.411E+01 0.466E-02 -.197E-02 0.164E-03
0.275E+03 -.211E+03 -.942E+02 -.264E+03 0.244E+03 0.101E+03 -.144E+02 -.318E+02 -.576E+01 0.356E-02 -.289E-02 -.464E-02
0.174E+02 -.874E+02 -.492E+02 -.168E+02 0.934E+02 0.553E+02 -.410E+00 -.847E+01 -.917E+01 0.498E-02 -.166E-02 -.112E-02
-.191E+03 -.412E+02 0.236E+02 0.200E+03 0.521E+02 -.239E+02 -.119E+02 -.134E+02 0.506E+00 -.197E-02 0.157E-02 0.111E-02
-.187E+02 0.164E+02 0.164E+03 0.290E+01 -.532E+02 -.156E+03 0.174E+02 0.372E+02 -.481E+01 0.113E-02 -.322E-02 0.241E-02
-.181E+03 -.196E+03 0.367E+02 0.201E+03 0.211E+03 -.629E+02 -.228E+02 -.177E+02 0.297E+02 -.843E-03 -.410E-02 0.601E-03
-.563E+02 0.121E+03 -.284E+02 0.508E+02 -.128E+03 0.204E+02 0.867E+01 0.108E+02 0.997E+01 0.404E-02 -.286E-03 -.540E-03
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0.569E+02 -.304E+02 -.177E+02 -.570E+02 0.304E+02 0.177E+02 0.904E-01 -.499E-01 -.135E-02 -.188E-02 -.502E-03 0.374E-03
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0.385E+01 0.442E+01 0.111E+01 -.385E+01 -.442E+01 -.112E+01 0.664E-02 -.326E-02 0.382E-02 -.690E-03 -.282E-03 0.182E-03
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0.157E+02 -.670E+02 0.157E+02 -.155E+02 0.703E+02 -.174E+02 0.534E+00 -.419E+01 0.201E+01 0.373E-03 -.646E-03 0.817E-04
0.562E+01 -.294E+02 -.635E+02 -.526E+01 0.300E+02 0.677E+02 0.269E+00 -.116E+01 -.492E+01 0.380E-03 -.612E-03 -.273E-03
0.551E+02 -.121E+02 0.363E+01 -.585E+02 0.966E+01 -.475E+01 0.491E+01 0.120E+01 0.864E+00 0.630E-03 -.760E-03 0.271E-04
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0.326E+02 0.377E+02 0.779E+00 -.353E+02 -.391E+02 0.170E+00 0.257E+01 0.122E+01 -.782E+00 0.344E-03 0.310E-03 -.925E-04
0.654E+01 -.113E+02 0.484E+02 -.714E+01 0.125E+02 -.507E+02 0.640E+00 -.169E+01 0.205E+01 0.333E-03 0.207E-03 0.242E-03
0.110E+02 -.119E+02 -.302E+02 -.113E+02 0.122E+02 0.297E+02 0.143E+01 -.140E+01 -.988E+00 0.627E-03 0.311E-03 -.293E-03
0.963E+01 0.516E+02 -.165E+02 -.972E+01 -.518E+02 0.166E+02 0.952E+00 0.201E+01 0.256E+00 0.368E-03 0.379E-03 -.181E-03
-.586E+01 -.404E+02 -.643E+02 0.643E+01 0.419E+02 0.645E+02 0.796E+00 -.315E+01 -.264E+01 0.609E-03 0.739E-03 -.395E-03
-.572E+02 0.380E+02 -.579E+02 0.571E+02 -.377E+02 0.567E+02 -.236E+01 0.152E+01 -.251E+01 0.823E-04 0.628E-03 -.281E-03
-.701E+02 -.722E+01 0.515E+02 0.753E+02 0.973E+01 -.547E+02 -.510E+01 -.318E+01 0.312E+01 -.889E-04 0.277E-03 0.197E-03
-.350E+02 0.791E+02 -.353E+02 0.388E+02 -.878E+02 0.429E+02 -.248E+01 0.609E+01 -.562E+01 0.999E-05 0.426E-03 -.706E-04
-----------------------------------------------------------------------------------------------
0.559E+02 0.402E+02 0.605E+01 0.639E-13 -.568E-13 0.213E-13 -.560E+02 -.402E+02 -.603E+01 0.777E-01 -.267E-01 -.138E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.48466 10.48124 5.69197 -0.135035 0.197334 0.223977
9.14149 7.77226 5.16171 -0.815360 -0.161801 -0.533980
5.25550 9.01488 4.30145 -0.387573 -0.573862 -0.296535
21.69373 13.65393 6.40333 4.079521 0.462705 2.811972
22.92575 13.14126 13.54410 -0.699932 1.185349 0.894230
16.84833 15.56212 6.40180 0.047091 2.281696 0.019100
8.95880 9.66282 5.08927 1.848583 -1.157347 0.781110
6.14604 10.62465 4.52243 -0.697066 -0.516370 1.253309
11.48383 10.71870 6.03259 -2.607362 -3.186966 9.322647
10.76922 7.72793 2.09130 0.656918 1.484128 1.666895
11.90733 7.94967 8.44991 -0.616746 -0.831195 -2.566462
21.02881 12.64972 7.69506 -2.196878 1.126420 -2.333294
18.77609 15.02294 5.52859 -3.093692 0.592835 -1.208646
18.30791 8.37728 5.87114 -1.562857 3.061848 -5.218164
16.15129 6.54570 4.68827 -7.405806 -12.795192 -15.829557
16.08492 7.40262 7.87370 -22.617182 -7.509227 -11.637274
9.37163 9.75764 3.39980 -2.716514 4.578549 -0.212469
9.77777 10.64594 6.27513 2.701983 -0.184121 -1.713267
6.86618 11.43827 3.28306 -2.521644 0.934460 -3.844787
5.07547 11.58311 5.26942 -3.444795 0.453541 0.909116
15.16722 12.50502 6.53591 0.190810 -2.516522 -3.043434
19.38790 10.12562 6.01092 -2.789433 -2.460913 0.224320
18.11907 14.44671 3.95041 1.583672 0.420167 3.374867
19.86221 16.43433 5.59569 -2.370185 -1.980597 3.493184
11.19702 8.41859 6.46705 3.183985 3.323040 1.992351
11.18700 8.88838 9.81027 0.672163 1.301386 -0.810222
2.94025 13.24809 10.85196 0.008358 -0.002473 -0.000556
16.60535 7.43177 5.66041 9.150177 13.465943 18.187983
17.27438 7.77132 8.41503 23.045323 6.624550 16.483161
16.86843 5.00446 3.65403 -1.492937 5.034631 -0.436968
7.24313 9.87187 6.57647 -0.277302 0.206723 0.094868
7.96399 11.44425 6.02865 -1.006815 -0.601388 -0.235292
8.83228 10.74354 3.04096 1.674195 -3.649614 1.032985
8.94490 7.18587 6.06255 -0.136309 0.329584 0.411429
10.07326 7.30757 4.78674 0.105807 0.561356 -0.168307
8.34125 7.49296 4.46092 -0.406051 -0.351585 -0.302535
4.45487 9.18713 3.55422 0.060912 -0.369162 0.069681
4.75064 8.75196 5.27119 0.352126 0.251589 -0.566342
5.85811 8.13161 4.00603 -0.202208 0.303244 -0.075186
6.14282 11.68484 2.49260 2.722764 -0.739334 2.700404
4.15968 11.23291 5.57552 2.176060 0.846280 -0.849412
11.84247 10.93203 4.84390 2.020065 1.358913 -6.255054
12.10951 11.72178 7.24632 -0.668742 -1.373460 -1.722369
15.20952 11.35080 5.28174 0.658072 2.883536 1.874497
13.21473 4.61842 2.15885 -0.250208 0.349917 0.036085
11.05578 6.71100 7.90528 0.752261 0.472656 1.683849
13.56071 7.59366 8.66188 -2.431290 0.609871 -0.167812
10.44260 9.44442 9.36276 -0.701916 -0.565032 -0.051367
11.70249 9.74652 10.15945 0.322145 -1.415202 -0.166463
11.25420 9.57298 3.61850 0.283088 -1.895826 -1.503681
27.64656 13.56256 12.37038 -0.032705 -0.000857 0.006849
19.24669 13.04989 7.15413 1.217069 -0.045027 0.213742
22.93698 14.15688 6.73173 -3.514694 -0.993328 -1.560111
16.31918 12.10283 4.11477 -0.876806 -0.389799 1.202990
21.76934 15.02553 14.97996 0.722159 -1.179097 -0.905233
29.29991 7.04546 14.48937 0.002615 -0.001299 0.001690
18.03855 10.42964 9.06360 -0.083082 -0.200631 -0.052024
16.77329 16.59560 5.89751 0.711259 -0.789395 0.384119
16.83097 15.81811 7.50402 0.625469 -0.537667 -0.780247
15.77761 15.25775 6.18609 1.463976 -1.285587 -0.247169
18.19598 15.09341 3.24693 0.351183 0.591351 -0.829681
19.68992 16.60742 6.67509 0.928631 -0.165762 -3.493238
18.29359 8.43728 4.10830 0.588359 -0.062947 2.222023
19.43877 8.04259 6.57687 1.602277 -1.794297 1.419206
14.86891 5.91904 5.13509 -0.139897 -0.203621 0.166777
15.80857 7.44699 3.49937 0.042949 -0.484703 -0.209440
14.96053 8.42642 8.57234 1.118092 -1.055961 -1.500348
15.39481 5.87129 7.76245 0.861439 1.844146 0.355717
17.02374 8.66545 9.16265 1.368608 -1.641642 -2.391324
18.05617 7.24392 9.21623 -2.463667 1.774919 -3.703157
17.67107 5.47346 3.20253 0.072915 -0.672785 -0.108650
17.16864 4.34148 4.27750 1.389611 -2.571075 2.014924
-----------------------------------------------------------------------------------
total drift: 0.045509 -0.005014 0.004796
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -294.1425210681 eV
energy without entropy= -293.6661400386 energy(sigma->0) = -293.98372739
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.681 1.539 0.014 2.234
2 0.679 1.481 0.019 2.179
3 0.670 1.493 0.016 2.180
4 0.758 1.101 0.006 1.865
5 0.896 0.757 0.000 1.653
6 0.666 1.371 0.015 2.052
7 0.683 0.922 0.275 1.880
8 0.683 1.030 0.372 2.084
9 0.719 0.897 0.167 1.782
10 0.955 0.431 0.004 1.390
11 0.691 0.815 0.122 1.628
12 0.838 0.706 0.065 1.609
13 0.711 0.667 0.155 1.533
14 0.698 0.775 0.127 1.601
15 0.730 1.142 0.379 2.251
16 0.756 1.073 0.351 2.180
17 1.273 2.803 0.007 4.083
18 1.271 2.863 0.007 4.140
19 1.254 2.880 0.008 4.143
20 1.244 2.938 0.009 4.191
21 1.320 2.536 0.001 3.857
22 1.309 2.598 0.002 3.909
23 1.264 2.862 0.010 4.136
24 1.279 2.773 0.009 4.061
25 1.106 1.700 0.002 2.809
26 0.991 2.132 0.016 3.139
27 1.133 1.592 0.000 2.725
28 1.027 2.188 0.009 3.224
29 1.018 2.268 0.014 3.300
30 1.001 2.134 0.017 3.153
31 0.158 0.002 0.000 0.160
32 0.152 0.002 0.000 0.154
33 0.109 0.002 0.000 0.112
34 0.162 0.002 0.000 0.164
35 0.158 0.002 0.000 0.161
36 0.165 0.002 0.000 0.167
37 0.160 0.002 0.000 0.162
38 0.156 0.002 0.000 0.158
39 0.160 0.002 0.000 0.162
40 0.124 0.003 0.000 0.127
41 0.138 0.004 0.000 0.143
42 0.181 0.001 0.000 0.182
43 0.127 0.000 0.000 0.128
44 0.086 0.000 0.000 0.087
45 0.099 0.000 0.000 0.099
46 0.137 0.001 0.000 0.137
47 0.127 0.001 0.000 0.127
48 0.159 0.004 0.000 0.163
49 0.151 0.003 0.000 0.155
50 0.101 0.000 0.000 0.101
51 0.100 0.000 0.000 0.100
52 0.108 0.000 0.000 0.108
53 0.118 0.001 0.000 0.119
54 0.094 0.000 0.000 0.094
55 0.097 0.000 0.000 0.097
56 0.100 0.000 0.000 0.100
57 0.104 0.000 0.000 0.104
58 0.153 0.002 0.000 0.155
59 0.155 0.002 0.000 0.157
60 0.150 0.002 0.000 0.152
61 0.158 0.006 0.000 0.164
62 0.124 0.003 0.000 0.127
63 0.125 0.000 0.000 0.125
64 0.157 0.001 0.000 0.158
65 0.152 0.001 0.000 0.152
66 0.149 0.001 0.000 0.150
67 0.133 0.001 0.000 0.133
68 0.131 0.000 0.000 0.131
69 0.118 0.002 0.000 0.121
70 0.113 0.002 0.000 0.115
71 0.160 0.004 0.000 0.164
72 0.181 0.005 0.000 0.187
--------------------------------------------------
tot 34.00 50.54 2.20 86.73
total amount of memory used by VASP MPI-rank0 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 832.151
User time (sec): 723.622
System time (sec): 108.529
Elapsed time (sec): 832.176
Maximum memory used (kb): 1338988.
Average memory used (kb): N/A
Minor page faults: 678787
Major page faults: 0
Voluntary context switches: 15971