./iterations/neb0_image05_iter22_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:43:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.366 0.566 0.413- 32 1.10 31 1.10 8 1.85 7 1.88
2 0.361 0.454 0.558- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.458 0.495 0.394- 37 1.10 39 1.10 38 1.10 8 1.88
4 0.626 0.627 0.350- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.593 0.532 0.503- 56 1.10 57 1.10 55 1.10 12 1.87
6 0.638 0.732 0.504- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.342 0.539 0.523- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.427 0.577 0.408- 20 1.66 19 1.68 1 1.85 3 1.88
9 0.237 0.542 0.557- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.218 0.396 0.516- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.583 0.564 0.388- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.545 0.305 0.314- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.643 0.336 0.316- 67 1.49 68 1.49 29 1.72 28 1.75
17 0.356 0.596 0.599- 33 0.98 7 1.66
18 0.288 0.538 0.516- 9 1.64 7 1.65
19 0.440 0.612 0.507- 40 0.97 8 1.68
20 0.440 0.629 0.325- 41 0.97 8 1.66
21 0.533 0.603 0.383- 54 0.98 12 1.67
22 0.583 0.500 0.321- 12 1.64 14 1.64
23 0.565 0.730 0.376- 61 0.97 13 1.68
24 0.647 0.765 0.317- 62 0.97 13 1.66
25 0.217 0.464 0.592- 9 1.74 10 1.75 11 1.76
26 0.212 0.418 0.406- 48 1.02 49 1.02 11 1.72
27 0.145 0.495 0.719- 50 1.02 51 1.02 10 1.73
28 0.589 0.361 0.291- 14 1.73 16 1.75 15 1.76
29 0.684 0.382 0.265- 69 1.02 70 1.02 16 1.72
30 0.521 0.262 0.227- 72 1.02 71 1.02 15 1.72
31 0.356 0.530 0.360- 1 1.10
32 0.350 0.614 0.395- 1 1.10
33 0.385 0.614 0.589- 17 0.98
34 0.353 0.416 0.509- 2 1.10
35 0.346 0.440 0.622- 2 1.10
36 0.398 0.453 0.568- 2 1.10
37 0.494 0.505 0.390- 3 1.10
38 0.448 0.471 0.330- 3 1.10
39 0.452 0.460 0.448- 3 1.10
40 0.471 0.625 0.513- 19 0.97
41 0.471 0.628 0.312- 20 0.97
42 0.235 0.586 0.638- 9 1.50
43 0.208 0.570 0.486- 9 1.49
44 0.188 0.383 0.713- 10 1.49
45 0.226 0.485 0.765- 10 1.49
46 0.261 0.360 0.522- 11 1.49
47 0.180 0.352 0.543- 11 1.49
48 0.239 0.432 0.370- 26 1.02
49 0.184 0.441 0.384- 26 1.02
50 0.144 0.544 0.734- 27 1.02
51 0.117 0.481 0.686- 27 1.02
52 0.659 0.608 0.369- 4 1.10
53 0.624 0.627 0.277- 4 1.10
54 0.536 0.652 0.378- 21 0.98
55 0.625 0.506 0.506- 5 1.10
56 0.567 0.497 0.523- 5 1.10
57 0.594 0.573 0.552- 5 1.10
58 0.632 0.785 0.522- 6 1.10
59 0.673 0.721 0.514- 6 1.10
60 0.619 0.702 0.552- 6 1.10
61 0.554 0.776 0.373- 23 0.97
62 0.665 0.800 0.342- 24 0.97
63 0.529 0.437 0.219- 14 1.49
64 0.606 0.455 0.170- 14 1.49
65 0.565 0.254 0.376- 15 1.49
66 0.508 0.343 0.358- 15 1.49
67 0.653 0.342 0.414- 16 1.49
68 0.647 0.264 0.288- 16 1.49
69 0.698 0.423 0.295- 29 1.02
70 0.687 0.385 0.198- 29 1.02
71 0.499 0.285 0.187- 30 1.02
72 0.539 0.226 0.194- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.365773230 0.566001200 0.412550340
0.361355200 0.454170400 0.557872250
0.457696920 0.495408300 0.393529970
0.625505210 0.626799860 0.350381100
0.593069290 0.532210850 0.502927370
0.637577500 0.732148540 0.504255040
0.342419150 0.539415680 0.523059440
0.427111710 0.576560590 0.408126110
0.237084410 0.542066650 0.557356530
0.194950340 0.455793740 0.698920930
0.217946450 0.396402750 0.516445890
0.582736220 0.564344330 0.387922220
0.619530180 0.715160430 0.387089380
0.576293070 0.439347110 0.247791200
0.545169520 0.304925820 0.314487340
0.643369370 0.335870610 0.316259290
0.355633700 0.596085570 0.599242410
0.287538480 0.537829040 0.516023930
0.440169130 0.611895630 0.506674370
0.439663080 0.628741140 0.325492280
0.533402830 0.602812140 0.382658430
0.582752000 0.499870690 0.320724340
0.564630480 0.730075220 0.375616530
0.647117810 0.764517980 0.317173840
0.217457480 0.464110550 0.591515230
0.211874360 0.417565180 0.406043930
0.144509610 0.494719440 0.719308740
0.588872780 0.361208030 0.290934030
0.684451930 0.382078330 0.265037650
0.521376140 0.261915080 0.227306760
0.355823910 0.530277460 0.360255420
0.350263980 0.614281060 0.395479950
0.385481700 0.614477120 0.589476530
0.352679920 0.415563090 0.508537360
0.345634680 0.440306290 0.621559480
0.397677420 0.452914020 0.567816460
0.493638020 0.505093900 0.390471720
0.448357120 0.471207210 0.330070100
0.451577160 0.459910120 0.448409320
0.471073630 0.625410220 0.513360850
0.471428740 0.628464910 0.312195040
0.235363510 0.586372910 0.637622820
0.208162460 0.570316690 0.485716880
0.188273830 0.382684100 0.713299560
0.226493100 0.484957510 0.765065560
0.261247050 0.359758170 0.522283510
0.180363650 0.351766980 0.543102800
0.238881680 0.432264170 0.370038680
0.183884540 0.440995970 0.383941840
0.143749960 0.544360560 0.734160430
0.116504000 0.481007500 0.685659140
0.658855030 0.608453020 0.369132630
0.624345170 0.627443330 0.276766730
0.536398890 0.651642290 0.378388720
0.625157590 0.505570890 0.505856510
0.566829010 0.496800030 0.523004200
0.593894030 0.572802980 0.552476830
0.632318390 0.784933540 0.522399030
0.673170550 0.720748590 0.513602940
0.618594040 0.701613490 0.552025720
0.554051860 0.775843750 0.372582640
0.665070450 0.800171780 0.342177540
0.528639460 0.437327210 0.219096020
0.605571850 0.455366220 0.170433320
0.565155870 0.254155070 0.375606560
0.508342440 0.342976160 0.357753180
0.652675930 0.341990020 0.413689570
0.647226790 0.264448870 0.288043510
0.697766680 0.422885670 0.295369280
0.687444660 0.385011170 0.197593470
0.499106990 0.284948980 0.186634900
0.538709010 0.226362410 0.193668040
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)
0.36577323 0.56600120 0.41255034
0.36135520 0.45417040 0.55787225
0.45769692 0.49540830 0.39352997
0.62550521 0.62679986 0.35038110
0.59306929 0.53221085 0.50292737
0.63757750 0.73214854 0.50425504
0.34241915 0.53941568 0.52305944
0.42711171 0.57656059 0.40812611
0.23708441 0.54206665 0.55735653
0.19495034 0.45579374 0.69892093
0.21794645 0.39640275 0.51644589
0.58273622 0.56434433 0.38792222
0.61953018 0.71516043 0.38708938
0.57629307 0.43934711 0.24779120
0.54516952 0.30492582 0.31448734
0.64336937 0.33587061 0.31625929
0.35563370 0.59608557 0.59924241
0.28753848 0.53782904 0.51602393
0.44016913 0.61189563 0.50667437
0.43966308 0.62874114 0.32549228
0.53340283 0.60281214 0.38265843
0.58275200 0.49987069 0.32072434
0.56463048 0.73007522 0.37561653
0.64711781 0.76451798 0.31717384
0.21745748 0.46411055 0.59151523
0.21187436 0.41756518 0.40604393
0.14450961 0.49471944 0.71930874
0.58887278 0.36120803 0.29093403
0.68445193 0.38207833 0.26503765
0.52137614 0.26191508 0.22730676
0.35582391 0.53027746 0.36025542
0.35026398 0.61428106 0.39547995
0.38548170 0.61447712 0.58947653
0.35267992 0.41556309 0.50853736
0.34563468 0.44030629 0.62155948
0.39767742 0.45291402 0.56781646
0.49363802 0.50509390 0.39047172
0.44835712 0.47120721 0.33007010
0.45157716 0.45991012 0.44840932
0.47107363 0.62541022 0.51336085
0.47142874 0.62846491 0.31219504
0.23536351 0.58637291 0.63762282
0.20816246 0.57031669 0.48571688
0.18827383 0.38268410 0.71329956
0.22649310 0.48495751 0.76506556
0.26124705 0.35975817 0.52228351
0.18036365 0.35176698 0.54310280
0.23888168 0.43226417 0.37003868
0.18388454 0.44099597 0.38394184
0.14374996 0.54436056 0.73416043
0.11650400 0.48100750 0.68565914
0.65885503 0.60845302 0.36913263
0.62434517 0.62744333 0.27676673
0.53639889 0.65164229 0.37838872
0.62515759 0.50557089 0.50585651
0.56682901 0.49680003 0.52300420
0.59389403 0.57280298 0.55247683
0.63231839 0.78493354 0.52239903
0.67317055 0.72074859 0.51360294
0.61859404 0.70161349 0.55202572
0.55405186 0.77584375 0.37258264
0.66507045 0.80017178 0.34217754
0.52863946 0.43732721 0.21909602
0.60557185 0.45536622 0.17043332
0.56515587 0.25415507 0.37560656
0.50834244 0.34297616 0.35775318
0.65267593 0.34199002 0.41368957
0.64722679 0.26444887 0.28804351
0.69776668 0.42288567 0.29536928
0.68744466 0.38501117 0.19759347
0.49910699 0.28494898 0.18663490
0.53870901 0.22636241 0.19366804
position of ions in cartesian coordinates (Angst):
10.97319690 11.32002400 6.18825510
10.84065600 9.08340800 8.36808375
13.73090760 9.90816600 5.90294955
18.76515630 12.53599720 5.25571650
17.79207870 10.64421700 7.54391055
19.12732500 14.64297080 7.56382560
10.27257450 10.78831360 7.84589160
12.81335130 11.53121180 6.12189165
7.11253230 10.84133300 8.36034795
5.84851020 9.11587480 10.48381395
6.53839350 7.92805500 7.74668835
17.48208660 11.28688660 5.81883330
18.58590540 14.30320860 5.80634070
17.28879210 8.78694220 3.71686800
16.35508560 6.09851640 4.71731010
19.30108110 6.71741220 4.74388935
10.66901100 11.92171140 8.98863615
8.62615440 10.75658080 7.74035895
13.20507390 12.23791260 7.60011555
13.18989240 12.57482280 4.88238420
16.00208490 12.05624280 5.73987645
17.48256000 9.99741380 4.81086510
16.93891440 14.60150440 5.63424795
19.41353430 15.29035960 4.75760760
6.52372440 9.28221100 8.87272845
6.35623080 8.35130360 6.09065895
4.33528830 9.89438880 10.78963110
17.66618340 7.22416060 4.36401045
20.53355790 7.64156660 3.97556475
15.64128420 5.23830160 3.40960140
10.67471730 10.60554920 5.40383130
10.50791940 12.28562120 5.93219925
11.56445100 12.28954240 8.84214795
10.58039760 8.31126180 7.62806040
10.36904040 8.80612580 9.32339220
11.93032260 9.05828040 8.51724690
14.80914060 10.10187800 5.85707580
13.45071360 9.42414420 4.95105150
13.54731480 9.19820240 6.72613980
14.13220890 12.50820440 7.70041275
14.14286220 12.56929820 4.68292560
7.06090530 11.72745820 9.56434230
6.24487380 11.40633380 7.28575320
5.64821490 7.65368200 10.69949340
6.79479300 9.69915020 11.47598340
7.83741150 7.19516340 7.83425265
5.41090950 7.03533960 8.14654200
7.16645040 8.64528340 5.55058020
5.51653620 8.81991940 5.75912760
4.31249880 10.88721120 11.01240645
3.49512000 9.62015000 10.28488710
19.76565090 12.16906040 5.53698945
18.73035510 12.54886660 4.15150095
16.09196670 13.03284580 5.67583080
18.75472770 10.11141780 7.58784765
17.00487030 9.93600060 7.84506300
17.81682090 11.45605960 8.28715245
18.96955170 15.69867080 7.83598545
20.19511650 14.41497180 7.70404410
18.55782120 14.03226980 8.28038580
16.62155580 15.51687500 5.58873960
19.95211350 16.00343560 5.13266310
15.85918380 8.74654420 3.28644030
18.16715550 9.10732440 2.55649980
16.95467610 5.08310140 5.63409840
15.25027320 6.85952320 5.36629770
19.58027790 6.83980040 6.20534355
19.41680370 5.28897740 4.32065265
20.93300040 8.45771340 4.43053920
20.62333980 7.70022340 2.96390205
14.97320970 5.69897960 2.79952350
16.16127030 4.52724820 2.90502060
--------------------------------------------------------------------------------------------------------
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 1508461. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2389
Maximum index for augmentation-charges 4255 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1512507E+04 (-0.4354035E+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 = 16142.87653583
-Hartree energ DENC = -21659.23740267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15933649
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04237717
eigenvalues EBANDS = -1041.18417639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1512.50662262 eV
energy without entropy = 1512.46424545 energy(sigma->0) = 1512.49249690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1259194E+04 (-0.1181966E+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 = 16142.87653583
-Hartree energ DENC = -21659.23740267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15933649
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04489701
eigenvalues EBANDS = -2300.38057392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.31274493 eV
energy without entropy = 253.26784792 energy(sigma->0) = 253.29777926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6079433E+03 (-0.6042284E+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 = 16142.87653583
-Hartree energ DENC = -21659.23740267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15933649
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02624142
eigenvalues EBANDS = -2908.30517855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.63051529 eV
energy without entropy = -354.65675671 energy(sigma->0) = -354.63926243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7841790E+02 (-0.7808428E+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 = 16142.87653583
-Hartree energ DENC = -21659.23740267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15933649
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03342529
eigenvalues EBANDS = -2986.73026523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.04841809 eV
energy without entropy = -433.08184339 energy(sigma->0) = -433.05955986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1863425E+01 (-0.1859943E+01)
number of electron 184.0000051 magnetization
augmentation part 8.2884289 magnetization
Broyden mixing:
rms(total) = 0.42598E+01 rms(broyden)= 0.42572E+01
rms(prec ) = 0.44192E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -21659.23740267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15933649
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03376972
eigenvalues EBANDS = -2988.59403442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91184285 eV
energy without entropy = -434.94561258 energy(sigma->0) = -434.92309943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4580394E+02 (-0.1483250E+02)
number of electron 184.0000043 magnetization
augmentation part 6.4103519 magnetization
Broyden mixing:
rms(total) = 0.20790E+01 rms(broyden)= 0.20782E+01
rms(prec ) = 0.21167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
1.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22084.29015998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.41327595
PAW double counting = 10130.40847685 -9984.91454100
entropy T*S EENTRO = 0.04351902
eigenvalues EBANDS = -2537.88671529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10790301 eV
energy without entropy = -389.15142203 energy(sigma->0) = -389.12240935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3472714E+01 (-0.1252589E+01)
number of electron 184.0000042 magnetization
augmentation part 6.1125234 magnetization
Broyden mixing:
rms(total) = 0.10353E+01 rms(broyden)= 0.10351E+01
rms(prec ) = 0.10600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
1.2926 1.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22225.18193840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.63939354
PAW double counting = 15059.38027423 -14914.63286585
entropy T*S EENTRO = 0.04617375
eigenvalues EBANDS = -2401.00446740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.63518868 eV
energy without entropy = -385.68136244 energy(sigma->0) = -385.65057994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1429555E+01 (-0.1852485E+00)
number of electron 184.0000043 magnetization
augmentation part 6.2112365 magnetization
Broyden mixing:
rms(total) = 0.41745E+00 rms(broyden)= 0.41740E+00
rms(prec ) = 0.43599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4951
2.3178 1.0838 1.0838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22296.92117040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.58566077
PAW double counting = 17273.63899925 -17129.10815628
entropy T*S EENTRO = 0.04611751
eigenvalues EBANDS = -2331.56532611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.20563383 eV
energy without entropy = -384.25175134 energy(sigma->0) = -384.22100633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5351294E+00 (-0.8803106E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1767193 magnetization
Broyden mixing:
rms(total) = 0.13994E+00 rms(broyden)= 0.13969E+00
rms(prec ) = 0.16203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
2.3121 1.0671 1.0671 0.7020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22382.51839031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92368923
PAW double counting = 18990.60007926 -18846.39104809
entropy T*S EENTRO = 0.05151091
eigenvalues EBANDS = -2249.45458686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67050443 eV
energy without entropy = -383.72201534 energy(sigma->0) = -383.68767474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4659681E-01 (-0.5835379E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1727595 magnetization
Broyden mixing:
rms(total) = 0.82930E-01 rms(broyden)= 0.82667E-01
rms(prec ) = 0.99898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
2.2621 1.3831 1.0356 1.0356 0.4802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22393.24346081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17220905
PAW double counting = 19007.57511209 -18863.33322679
entropy T*S EENTRO = 0.03811851
eigenvalues EBANDS = -2238.95090110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62390762 eV
energy without entropy = -383.66202613 energy(sigma->0) = -383.63661379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2722484E-01 (-0.6661090E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1681204 magnetization
Broyden mixing:
rms(total) = 0.71542E-01 rms(broyden)= 0.71426E-01
rms(prec ) = 0.86522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
2.1944 1.6628 1.0615 1.0615 0.5272 0.5272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22408.93421267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46719997
PAW double counting = 19007.85385949 -18863.55189125
entropy T*S EENTRO = 0.03957603
eigenvalues EBANDS = -2223.58945578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59668278 eV
energy without entropy = -383.63625881 energy(sigma->0) = -383.60987479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1877856E-01 (-0.6164147E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1677935 magnetization
Broyden mixing:
rms(total) = 0.59144E-01 rms(broyden)= 0.58954E-01
rms(prec ) = 0.72913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2332
2.2791 2.2791 1.1090 1.1090 0.9168 0.5747 0.3649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22419.18155887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64451741
PAW double counting = 18999.58802406 -18855.25373922
entropy T*S EENTRO = 0.03940156
eigenvalues EBANDS = -2213.53279060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57790422 eV
energy without entropy = -383.61730578 energy(sigma->0) = -383.59103807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.2529342E-01 (-0.4518415E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1661159 magnetization
Broyden mixing:
rms(total) = 0.29227E-01 rms(broyden)= 0.29086E-01
rms(prec ) = 0.41260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
2.5811 2.5811 1.0911 1.0911 0.9597 0.9597 0.4964 0.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22439.89805321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00352384
PAW double counting = 18990.44015471 -18846.05394596
entropy T*S EENTRO = 0.04478578
eigenvalues EBANDS = -2193.20731739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55261080 eV
energy without entropy = -383.59739658 energy(sigma->0) = -383.56753939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1272879E-03 (-0.2983952E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1638624 magnetization
Broyden mixing:
rms(total) = 0.49005E-01 rms(broyden)= 0.48869E-01
rms(prec ) = 0.56374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
2.8833 2.5579 1.1182 1.1182 1.0446 0.7805 0.7805 0.4026 0.4026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22453.30130840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20137969
PAW double counting = 18976.83518582 -18832.42579708
entropy T*S EENTRO = 0.04359124
eigenvalues EBANDS = -2180.02403077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55273808 eV
energy without entropy = -383.59632932 energy(sigma->0) = -383.56726850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8892176E-03 (-0.2992072E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1645580 magnetization
Broyden mixing:
rms(total) = 0.26742E-01 rms(broyden)= 0.26511E-01
rms(prec ) = 0.33429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2150
2.9224 2.5474 0.9606 0.9606 1.1102 1.1102 1.0463 0.7200 0.3861 0.3861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22459.51257013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27291213
PAW double counting = 18969.08422872 -18824.66163528
entropy T*S EENTRO = 0.04582926
eigenvalues EBANDS = -2173.90063343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55362730 eV
energy without entropy = -383.59945656 energy(sigma->0) = -383.56890372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7196812E-02 (-0.5843947E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1634099 magnetization
Broyden mixing:
rms(total) = 0.13279E-01 rms(broyden)= 0.13247E-01
rms(prec ) = 0.19653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3351
3.8721 2.5005 1.7812 1.0729 1.0729 1.0699 0.8195 0.8195 0.8961 0.3908
0.3908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22465.52343824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32396454
PAW double counting = 18963.70134819 -18819.27830151
entropy T*S EENTRO = 0.04604859
eigenvalues EBANDS = -2167.94868711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56082411 eV
energy without entropy = -383.60687270 energy(sigma->0) = -383.57617364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1191211E-01 (-0.5463845E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1622603 magnetization
Broyden mixing:
rms(total) = 0.11699E-01 rms(broyden)= 0.11678E-01
rms(prec ) = 0.14202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
4.0078 2.4899 2.1185 0.8627 0.8627 1.0878 1.0574 1.0574 0.7788 0.7788
0.3909 0.3909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22477.47267990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42058604
PAW double counting = 18945.48006704 -18801.04958813
entropy T*S EENTRO = 0.04871855
eigenvalues EBANDS = -2156.11808126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57273622 eV
energy without entropy = -383.62145478 energy(sigma->0) = -383.58897574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5941238E-02 (-0.3876424E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1614050 magnetization
Broyden mixing:
rms(total) = 0.10020E-01 rms(broyden)= 0.10012E-01
rms(prec ) = 0.12153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
4.1241 2.4890 2.1571 1.1489 1.0459 1.0459 0.9101 0.9101 0.7341 0.7341
0.3907 0.3907 0.4740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22480.19837112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43366906
PAW double counting = 18945.54149889 -18801.11318003
entropy T*S EENTRO = 0.05118068
eigenvalues EBANDS = -2153.41171637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57867746 eV
energy without entropy = -383.62985814 energy(sigma->0) = -383.59573769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.4047861E-02 (-0.9703574E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1621248 magnetization
Broyden mixing:
rms(total) = 0.12535E-01 rms(broyden)= 0.12509E-01
rms(prec ) = 0.14801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
4.1122 2.4655 2.1681 1.1147 1.0688 1.0688 0.7559 0.7559 0.7965 0.7965
0.7322 0.7322 0.3913 0.3913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22481.79303790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43211652
PAW double counting = 18944.99871031 -18800.56908030
entropy T*S EENTRO = 0.05330247
eigenvalues EBANDS = -2151.82297785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58272532 eV
energy without entropy = -383.63602779 energy(sigma->0) = -383.60049281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2302282E-02 (-0.3867098E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1619619 magnetization
Broyden mixing:
rms(total) = 0.89836E-02 rms(broyden)= 0.89667E-02
rms(prec ) = 0.11237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
4.1022 2.4302 2.1866 1.0966 1.0966 1.0567 0.8674 0.8674 0.7687 0.7687
0.7520 0.7520 0.3914 0.3914 0.3936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22482.68318650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43514640
PAW double counting = 18948.04684428 -18803.61728836
entropy T*S EENTRO = 0.05579395
eigenvalues EBANDS = -2150.94057880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58502760 eV
energy without entropy = -383.64082155 energy(sigma->0) = -383.60362559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2996694E-04 (-0.1443864E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1618822 magnetization
Broyden mixing:
rms(total) = 0.89260E-02 rms(broyden)= 0.89252E-02
rms(prec ) = 0.11178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1167
4.0917 2.4289 2.1594 1.0969 1.0969 1.0694 0.8518 0.8518 0.7938 0.7938
0.7455 0.7455 0.3914 0.3914 0.3545 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22482.68245490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43515701
PAW double counting = 18948.05140064 -18803.62184574
entropy T*S EENTRO = 0.05578982
eigenvalues EBANDS = -2150.94134583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58505757 eV
energy without entropy = -383.64084739 energy(sigma->0) = -383.60365418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5580560E-04 (-0.2525083E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1618885 magnetization
Broyden mixing:
rms(total) = 0.88532E-02 rms(broyden)= 0.88531E-02
rms(prec ) = 0.11117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
4.1283 2.4496 2.0214 0.8218 0.8218 1.0180 1.0180 1.0980 1.0980 1.0990
0.7878 0.7878 0.5978 0.5978 0.3917 0.3917 0.0362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22482.69991853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43520327
PAW double counting = 18948.10970569 -18803.68004451
entropy T*S EENTRO = 0.05581430
eigenvalues EBANDS = -2150.92411504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58511338 eV
energy without entropy = -383.64092768 energy(sigma->0) = -383.60371814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2412618E-02 (-0.1256440E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1619045 magnetization
Broyden mixing:
rms(total) = 0.15554E-01 rms(broyden)= 0.15546E-01
rms(prec ) = 0.17441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
4.3942 2.4763 2.2341 1.4777 1.4777 1.0225 1.0225 1.0975 1.0975 1.0858
0.7992 0.7992 0.6090 0.6090 0.3919 0.3919 0.3604 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22483.79586911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43931027
PAW double counting = 18947.86204237 -18803.42839720
entropy T*S EENTRO = 0.05588511
eigenvalues EBANDS = -2149.83873886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58752599 eV
energy without entropy = -383.64341110 energy(sigma->0) = -383.60615436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3749287E-02 (-0.3139789E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1615348 magnetization
Broyden mixing:
rms(total) = 0.36720E-01 rms(broyden)= 0.36705E-01
rms(prec ) = 0.39321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
4.3886 2.4703 2.2520 1.6646 1.6646 1.0960 1.0960 1.0799 0.9945 0.9945
0.7802 0.7802 0.6059 0.4922 0.3925 0.3925 0.4405 0.4405 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22485.70393218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45079511
PAW double counting = 18946.15987525 -18801.72082513
entropy T*S EENTRO = 0.05550666
eigenvalues EBANDS = -2147.95093643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59127528 eV
energy without entropy = -383.64678194 energy(sigma->0) = -383.60977750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7911913E-03 (-0.4448811E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1619779 magnetization
Broyden mixing:
rms(total) = 0.40818E-01 rms(broyden)= 0.40817E-01
rms(prec ) = 0.43353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1272
4.4040 2.4656 2.2725 1.6943 1.6943 1.0971 1.0971 1.0771 1.0074 1.0074
0.7833 0.7833 0.5764 0.5764 0.4165 0.4165 0.3922 0.3922 0.3543 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22486.04617375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45145179
PAW double counting = 18946.91393696 -18802.47243391
entropy T*S EENTRO = 0.05582855
eigenvalues EBANDS = -2147.61291755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59206647 eV
energy without entropy = -383.64789502 energy(sigma->0) = -383.61067599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2689859E-03 (-0.4433875E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1618682 magnetization
Broyden mixing:
rms(total) = 0.42596E-01 rms(broyden)= 0.42595E-01
rms(prec ) = 0.45318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1161
4.3993 2.4676 2.2686 1.7041 1.7041 0.9986 0.9986 1.0971 1.0971 1.0718
0.5333 0.7754 0.7754 0.5620 0.5620 0.6016 0.6016 0.3932 0.3932 0.3987
0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22486.20470147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45308443
PAW double counting = 18947.36066675 -18802.91885384
entropy T*S EENTRO = 0.05585512
eigenvalues EBANDS = -2147.45662787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59233546 eV
energy without entropy = -383.64819058 energy(sigma->0) = -383.61095383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1033199E-03 (-0.4630052E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1618577 magnetization
Broyden mixing:
rms(total) = 0.42575E-01 rms(broyden)= 0.42575E-01
rms(prec ) = 0.45277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2020
4.3971 2.2360 2.2360 2.4788 2.2940 1.0587 1.0587 1.0061 1.0061 1.0895
1.0895 1.0844 0.7911 0.7911 0.6472 0.6472 0.6470 0.6470 0.3931 0.3931
0.4174 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22486.21295395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45318977
PAW double counting = 18947.54742689 -18803.10551565
entropy T*S EENTRO = 0.05589094
eigenvalues EBANDS = -2147.44851156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59223214 eV
energy without entropy = -383.64812308 energy(sigma->0) = -383.61086245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2979034E-03 (-0.7715249E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1619011 magnetization
Broyden mixing:
rms(total) = 0.45031E-01 rms(broyden)= 0.45030E-01
rms(prec ) = 0.47560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3947
4.6582 4.6582 4.2890 2.3652 2.3652 0.9854 0.9854 1.1588 1.1588 1.1592
1.0508 1.0508 0.7968 0.7968 0.7034 0.7034 0.6915 0.6275 0.6275 0.3930
0.3930 0.4238 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22486.47093799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45484911
PAW double counting = 18949.56175729 -18805.11766207
entropy T*S EENTRO = 0.05627933
eigenvalues EBANDS = -2147.19505715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59253004 eV
energy without entropy = -383.64880938 energy(sigma->0) = -383.61128982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8996743E-02 (-0.1184123E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1629557 magnetization
Broyden mixing:
rms(total) = 0.88863E-01 rms(broyden)= 0.88850E-01
rms(prec ) = 0.89962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
6.1426 2.5541 2.5541 2.8419 2.4621 1.4238 0.9381 0.9381 1.1093 1.1093
1.1024 1.1024 0.8511 0.8511 0.7622 0.7622 0.7406 0.7406 0.6529 0.6529
0.3930 0.3930 0.4218 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22489.66054188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46647160
PAW double counting = 18972.34588342 -18827.87427512
entropy T*S EENTRO = 0.05648296
eigenvalues EBANDS = -2144.05378920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60152679 eV
energy without entropy = -383.65800974 energy(sigma->0) = -383.62035444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1282189E-02 (-0.4748555E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1622294 magnetization
Broyden mixing:
rms(total) = 0.56925E-01 rms(broyden)= 0.56922E-01
rms(prec ) = 0.57921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
6.1309 2.6099 2.6099 2.8281 2.4608 1.4273 0.9301 0.9301 1.1117 1.1117
1.1041 1.1041 0.8417 0.8417 0.7653 0.7653 0.7437 0.7437 0.6513 0.6513
0.3930 0.3930 0.4219 0.0493 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22490.00427509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45628566
PAW double counting = 18961.56525508 -18817.10690988
entropy T*S EENTRO = 0.05866276
eigenvalues EBANDS = -2143.68750456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60024460 eV
energy without entropy = -383.65890736 energy(sigma->0) = -383.61979885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4964441E-03 (-0.6810772E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1623714 magnetization
Broyden mixing:
rms(total) = 0.51424E-01 rms(broyden)= 0.51423E-01
rms(prec ) = 0.52394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
6.3390 2.5408 2.5408 2.7540 2.3386 0.9461 0.9461 1.3242 1.1489 1.1489
1.1347 1.1347 0.8740 0.8740 0.8394 0.7491 0.7491 0.7089 0.6414 0.6414
0.3930 0.3930 0.4221 0.4663 0.4663 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22489.74720254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45365038
PAW double counting = 18959.25083568 -18814.79515152
entropy T*S EENTRO = 0.05897774
eigenvalues EBANDS = -2143.93909931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59974815 eV
energy without entropy = -383.65872589 energy(sigma->0) = -383.61940740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1248772E-02 (-0.1913269E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1625127 magnetization
Broyden mixing:
rms(total) = 0.55279E-01 rms(broyden)= 0.55279E-01
rms(prec ) = 0.56281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3173
6.9431 3.2925 1.9135 1.9135 2.3547 2.1225 2.1225 1.0459 1.0459 1.0065
1.0065 1.1611 1.0794 1.0794 0.8138 0.8138 0.7712 0.7712 0.6580 0.6580
0.6113 0.6113 0.5262 0.3930 0.3930 0.4239 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22489.84761690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45040729
PAW double counting = 18957.18327376 -18812.72517554
entropy T*S EENTRO = 0.05884791
eigenvalues EBANDS = -2143.83897488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60099692 eV
energy without entropy = -383.65984483 energy(sigma->0) = -383.62061289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2439840E-02 (-0.4275073E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1626267 magnetization
Broyden mixing:
rms(total) = 0.55351E-01 rms(broyden)= 0.55351E-01
rms(prec ) = 0.56474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3253
7.1493 3.4485 2.4000 2.4000 2.3530 1.7275 1.7275 1.0142 1.0142 1.2589
1.0389 1.0389 1.0372 1.0372 0.9312 0.9312 0.9189 0.6934 0.6934 0.6806
0.6806 0.6340 0.5277 0.5277 0.3930 0.3930 0.4228 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22489.79300996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43664666
PAW double counting = 18953.59613921 -18809.13849760
entropy T*S EENTRO = 0.05867343
eigenvalues EBANDS = -2143.88162993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60343676 eV
energy without entropy = -383.66211020 energy(sigma->0) = -383.62299458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1041484E-02 (-0.2653845E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1627872 magnetization
Broyden mixing:
rms(total) = 0.60584E-01 rms(broyden)= 0.60584E-01
rms(prec ) = 0.61798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
7.1725 3.4057 2.5457 2.5457 2.3331 1.7202 1.7202 1.0047 1.0047 1.3587
0.9812 0.9812 1.0455 1.0455 0.9226 0.9226 0.9343 0.7483 0.7483 0.6780
0.6780 0.6003 0.5442 0.5442 0.3930 0.3930 0.4242 0.4242 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22489.94280312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43436957
PAW double counting = 18954.13399759 -18809.67431679
entropy T*S EENTRO = 0.05816555
eigenvalues EBANDS = -2143.73213246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60447825 eV
energy without entropy = -383.66264380 energy(sigma->0) = -383.62386677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1961774E-04 (-0.3160195E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1628821 magnetization
Broyden mixing:
rms(total) = 0.59739E-01 rms(broyden)= 0.59739E-01
rms(prec ) = 0.60935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
7.2356 3.3096 2.7468 2.7468 2.3252 1.6940 1.6940 1.0025 1.0025 1.3505
1.0835 1.0835 0.8656 0.8656 0.9496 0.9496 0.9635 0.8728 0.8728 0.6228
0.6228 0.6825 0.6825 0.6331 0.3930 0.3930 0.4229 0.5062 0.5062 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22489.88170650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43262805
PAW double counting = 18953.56826799 -18809.10877116
entropy T*S EENTRO = 0.05806954
eigenvalues EBANDS = -2143.79122722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60449787 eV
energy without entropy = -383.66256741 energy(sigma->0) = -383.62385438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2277855E-03 (-0.1109229E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1629600 magnetization
Broyden mixing:
rms(total) = 0.60392E-01 rms(broyden)= 0.60392E-01
rms(prec ) = 0.61596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
7.2048 3.1964 2.9516 2.9516 2.3336 1.6171 1.6171 1.0604 1.0604 1.2469
1.2469 1.0393 1.0393 1.1491 1.1491 1.0424 1.0424 0.8545 0.8545 0.6986
0.6986 0.7035 0.7035 0.6129 0.6129 0.5440 0.5440 0.3930 0.3930 0.4229
0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22489.90205402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43253463
PAW double counting = 18953.34133472 -18808.88146984
entropy T*S EENTRO = 0.05779929
eigenvalues EBANDS = -2143.77111187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60472565 eV
energy without entropy = -383.66252494 energy(sigma->0) = -383.62399208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1252829E-04 (-0.7888199E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1629660 magnetization
Broyden mixing:
rms(total) = 0.57601E-01 rms(broyden)= 0.57601E-01
rms(prec ) = 0.58828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
7.1981 3.0626 3.0626 3.2003 2.3578 1.6051 1.6051 1.4463 1.4463 1.0487
1.0487 0.9908 0.9908 1.1111 1.1111 1.1099 0.9770 0.8691 0.8691 0.7070
0.7070 0.6921 0.6921 0.5850 0.5850 0.5571 0.5571 0.3930 0.3930 0.4230
0.0356 0.3366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22489.75806040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43107212
PAW double counting = 18951.67649511 -18807.21843608
entropy T*S EENTRO = 0.05743640
eigenvalues EBANDS = -2143.91146170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60471312 eV
energy without entropy = -383.66214952 energy(sigma->0) = -383.62385859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3484765E-04 (-0.2437560E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1629338 magnetization
Broyden mixing:
rms(total) = 0.57060E-01 rms(broyden)= 0.57060E-01
rms(prec ) = 0.58297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3000
7.1787 3.1629 3.1629 3.1887 2.3585 1.6172 1.6172 1.5271 1.5271 1.0427
1.0427 1.1156 1.0899 1.0899 0.9540 0.9540 0.9662 0.8573 0.8573 0.6940
0.6940 0.5999 0.5999 0.7030 0.7030 0.6414 0.6414 0.5346 0.5346 0.3930
0.3930 0.4229 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22489.73943939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43082434
PAW double counting = 18951.48276635 -18807.02529197
entropy T*S EENTRO = 0.05720911
eigenvalues EBANDS = -2143.92905784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60474797 eV
energy without entropy = -383.66195709 energy(sigma->0) = -383.62381768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4529100E-04 (-0.4481078E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1629358 magnetization
Broyden mixing:
rms(total) = 0.57223E-01 rms(broyden)= 0.57223E-01
rms(prec ) = 0.58456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2984
7.1701 3.2767 3.2767 3.1789 2.3418 1.6543 1.6543 1.7083 1.7083 1.0359
1.0359 0.9303 0.9303 1.0690 1.0690 1.0857 0.9918 0.7508 0.7508 0.8695
0.8695 0.6891 0.6891 0.0356 0.6954 0.6954 0.6195 0.6195 0.5505 0.5505
0.3930 0.3930 0.4228 0.4337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22489.75126271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43071979
PAW double counting = 18951.63587108 -18807.17833044
entropy T*S EENTRO = 0.05710473
eigenvalues EBANDS = -2143.91713714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60479326 eV
energy without entropy = -383.66189799 energy(sigma->0) = -383.62382817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.1030653E-04 (-0.4839759E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1629412 magnetization
Broyden mixing:
rms(total) = 0.56476E-01 rms(broyden)= 0.56476E-01
rms(prec ) = 0.57696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
7.2170 5.4165 5.4165 3.2172 1.7738 1.7738 2.3419 2.0491 2.0491 1.0507
1.0507 1.0467 1.0467 1.1064 1.1064 1.0478 1.0478 0.7896 0.7896 0.7942
0.7942 0.7700 0.7700 0.7101 0.7101 0.6512 0.6512 0.6318 0.6318 0.5280
0.5280 0.3930 0.3930 0.4229 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22489.74494653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43021504
PAW double counting = 18951.41915276 -18806.96193957
entropy T*S EENTRO = 0.05691518
eigenvalues EBANDS = -2143.92242125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60478296 eV
energy without entropy = -383.66169814 energy(sigma->0) = -383.62375468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1483558E-03 (-0.1936993E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1629275 magnetization
Broyden mixing:
rms(total) = 0.52569E-01 rms(broyden)= 0.52568E-01
rms(prec ) = 0.53754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4347
7.2839 5.4804 5.4804 3.2921 2.3314 1.7828 1.7828 1.9311 1.9311 1.0473
1.0473 1.0633 1.0633 1.0873 1.0873 1.1394 1.1394 0.8494 0.8494 0.6677
0.6677 0.7543 0.7543 0.6717 0.6717 0.8103 0.6940 0.6940 0.7242 0.5281
0.5281 0.3930 0.3930 0.4229 0.5684 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22489.77373593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42752204
PAW double counting = 18951.58287556 -18807.12777290
entropy T*S EENTRO = 0.05562870
eigenvalues EBANDS = -2143.88769023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60493131 eV
energy without entropy = -383.66056001 energy(sigma->0) = -383.62347421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2096853E-03 (-0.1409120E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1629671 magnetization
Broyden mixing:
rms(total) = 0.53518E-01 rms(broyden)= 0.53518E-01
rms(prec ) = 0.54687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4477
7.2824 5.9360 5.9360 3.4285 1.7737 1.7737 2.3419 2.0733 2.0733 1.0435
1.0435 1.1073 1.1073 1.1208 1.1208 0.9540 0.9540 1.0295 1.0295 0.9051
0.0356 0.6858 0.6858 0.7336 0.7336 0.6615 0.6615 0.6938 0.6938 0.6341
0.3930 0.3930 0.4229 0.5259 0.5259 0.5248 0.5248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22489.89809414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42868731
PAW double counting = 18952.67522971 -18808.21954826
entropy T*S EENTRO = 0.05541241
eigenvalues EBANDS = -2143.76506946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60514100 eV
energy without entropy = -383.66055340 energy(sigma->0) = -383.62361180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.2820585E-03 (-0.4426832E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1628633 magnetization
Broyden mixing:
rms(total) = 0.54463E-01 rms(broyden)= 0.54463E-01
rms(prec ) = 0.55589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4566
7.6526 5.8743 5.8743 3.4754 2.3739 1.7632 1.7632 2.0753 2.0753 1.3170
1.3170 1.0425 1.0425 1.2504 1.0132 1.0132 0.9742 0.9742 0.9910 0.9910
0.8118 0.8118 0.6907 0.6907 0.6532 0.6532 0.6550 0.6550 0.6844 0.6844
0.6493 0.5264 0.5264 0.3930 0.3930 0.4229 0.5618 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22490.05768975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43031688
PAW double counting = 18953.98222424 -18809.52590247
entropy T*S EENTRO = 0.05502771
eigenvalues EBANDS = -2143.60764110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60542306 eV
energy without entropy = -383.66045077 energy(sigma->0) = -383.62376563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3379115E-03 (-0.7208321E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1627586 magnetization
Broyden mixing:
rms(total) = 0.56486E-01 rms(broyden)= 0.56486E-01
rms(prec ) = 0.57612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4576
7.7147 6.0414 6.0414 3.3179 2.3655 2.3655 2.3959 1.7613 1.7613 1.2448
1.2448 1.0434 1.0434 1.2732 1.0387 1.0387 1.0634 1.0634 0.9627 0.9627
0.8356 0.8356 0.6627 0.6627 0.7000 0.7000 0.6799 0.6799 0.7087 0.7087
0.0356 0.6437 0.5273 0.5273 0.3930 0.3930 0.4229 0.4935 0.4935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22490.17527951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43136307
PAW double counting = 18954.59545411 -18810.13802379
entropy T*S EENTRO = 0.05487579
eigenvalues EBANDS = -2143.49239207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60576097 eV
energy without entropy = -383.66063676 energy(sigma->0) = -383.62405290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1926299E-03 (-0.1787787E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1628494 magnetization
Broyden mixing:
rms(total) = 0.57475E-01 rms(broyden)= 0.57475E-01
rms(prec ) = 0.58609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
7.7269 6.5846 6.5846 3.1110 2.4615 2.4615 2.4435 1.7592 1.7592 1.3952
1.3952 1.0423 1.0423 1.2529 1.2529 0.9969 0.9969 1.0738 1.0738 0.9712
0.9712 0.8307 0.6817 0.6817 0.6790 0.6790 0.7260 0.7260 0.6699 0.6699
0.5707 0.5707 0.5960 0.5960 0.3930 0.3930 0.4229 0.5251 0.5251 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22490.20003162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43110609
PAW double counting = 18954.65102673 -18810.19279780
entropy T*S EENTRO = 0.05480289
eigenvalues EBANDS = -2143.46830132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60595360 eV
energy without entropy = -383.66075649 energy(sigma->0) = -383.62422123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1401471E-03 (-0.1566356E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1628575 magnetization
Broyden mixing:
rms(total) = 0.57418E-01 rms(broyden)= 0.57418E-01
rms(prec ) = 0.58523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
7.7348 6.5383 6.5383 3.0683 2.8213 2.8213 2.4549 1.7607 1.7607 1.5065
1.5065 1.0414 1.0414 1.3469 0.9832 0.9832 1.1035 1.1035 1.1151 1.1151
0.0356 0.8435 0.8435 0.7847 0.7847 0.6770 0.6770 0.6925 0.6925 0.6626
0.6626 0.6577 0.6577 0.6338 0.3930 0.3930 0.4229 0.5742 0.5742 0.5249
0.5249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22490.22781039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43140028
PAW double counting = 18954.88819403 -18810.42978433
entropy T*S EENTRO = 0.05454298
eigenvalues EBANDS = -2143.44087774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60609374 eV
energy without entropy = -383.66063673 energy(sigma->0) = -383.62427474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2538406E-03 (-0.4884697E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1628263 magnetization
Broyden mixing:
rms(total) = 0.58891E-01 rms(broyden)= 0.58891E-01
rms(prec ) = 0.60019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
7.7332 6.5400 6.5400 3.0681 2.8217 2.8217 2.4550 1.7607 1.7607 1.5075
1.5075 1.0414 1.0414 1.3473 0.9832 0.9832 1.1036 1.1036 1.1147 1.1147
0.0356 0.0032 0.8434 0.8434 0.7846 0.7846 0.6768 0.6768 0.6927 0.6927
0.6627 0.6627 0.6580 0.6580 0.6335 0.3930 0.3930 0.4229 0.5738 0.5738
0.5249 0.5249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22490.26721366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43161433
PAW double counting = 18955.17403605 -18810.71495414
entropy T*S EENTRO = 0.05435575
eigenvalues EBANDS = -2143.40242734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60634758 eV
energy without entropy = -383.66070333 energy(sigma->0) = -383.62446617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.4357356E-05 (-0.8284840E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1628263 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.87653583
-Hartree energ DENC = -22490.26726508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43161719
PAW double counting = 18955.17486056 -18810.71577990
entropy T*S EENTRO = 0.05435615
eigenvalues EBANDS = -2143.40237357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60634323 eV
energy without entropy = -383.66069938 energy(sigma->0) = -383.62446194
--------------------------------------------------------------------------------------------------------
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 -57.1329 2 -57.1795 3 -57.2065 4 -57.9743 5 -57.8947
6 -58.3068 7 -92.7149 8 -92.8078 9 -93.1223 10 -92.9878
11 -92.9587 12 -93.6070 13 -93.9072 14 -93.4411 15 -93.0621
16 -93.1734 17 -79.0598 18 -79.6414 19 -79.8006 20 -79.4422
21 -80.0398 22 -80.1391 23 -80.9078 24 -80.5896 25 -72.1377
26 -72.3048 27 -72.4980 28 -72.1277 29 -72.7384 30 -72.3264
31 -41.2159 32 -41.1341 33 -43.0835 34 -40.9506 35 -40.9161
36 -40.9723 37 -41.0259 38 -41.0067 39 -41.0169 40 -44.1168
41 -43.7065 42 -39.8762 43 -39.7894 44 -39.9954 45 -39.9780
46 -39.9020 47 -39.9821 48 -43.0564 49 -43.0823 50 -43.1855
51 -43.2084 52 -42.0966 53 -42.0283 54 -44.0011 55 -41.6851
56 -41.6331 57 -41.7256 58 -42.1300 59 -42.1057 60 -42.0849
61 -45.1868 62 -44.9995 63 -40.1858 64 -40.1592 65 -40.1409
66 -40.1040 67 -40.1119 68 -40.1061 69 -43.4108 70 -43.3702
71 -43.1640 72 -43.1825
E-fermi : -5.3615 XC(G=0): -1.0474 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4241 2.00000
2 -24.8742 2.00000
3 -24.5957 2.00000
4 -24.2974 2.00000
5 -24.0600 2.00000
6 -23.8679 2.00000
7 -23.7106 2.00000
8 -23.2823 2.00000
9 -20.8512 2.00000
10 -20.6754 2.00000
11 -20.5600 2.00000
12 -20.4908 2.00000
13 -19.8185 2.00000
14 -19.7065 2.00000
15 -17.6140 2.00000
16 -17.1314 2.00000
17 -16.7313 2.00000
18 -16.6712 2.00000
19 -16.1703 2.00000
20 -15.8748 2.00000
21 -14.1883 2.00000
22 -13.7874 2.00000
23 -13.4587 2.00000
24 -13.0490 2.00000
25 -12.9799 2.00000
26 -12.9172 2.00000
27 -12.6807 2.00000
28 -12.5999 2.00000
29 -12.2003 2.00000
30 -12.1184 2.00000
31 -11.8261 2.00000
32 -11.6163 2.00000
33 -11.6038 2.00000
34 -11.5670 2.00000
35 -11.4620 2.00000
36 -11.3798 2.00000
37 -10.9403 2.00000
38 -10.5769 2.00000
39 -10.4417 2.00000
40 -10.3888 2.00000
41 -10.1857 2.00000
42 -10.0730 2.00000
43 -9.8704 2.00000
44 -9.7822 2.00000
45 -9.7535 2.00000
46 -9.7262 2.00000
47 -9.6346 2.00000
48 -9.5353 2.00000
49 -9.4969 2.00000
50 -9.4505 2.00000
51 -9.2817 2.00000
52 -9.1849 2.00000
53 -9.1481 2.00000
54 -9.0332 2.00000
55 -8.9377 2.00000
56 -8.8580 2.00000
57 -8.8169 2.00000
58 -8.8025 2.00000
59 -8.6268 2.00000
60 -8.5293 2.00000
61 -8.5205 2.00000
62 -8.4709 2.00000
63 -8.4155 2.00000
64 -8.3064 2.00000
65 -8.2450 2.00000
66 -8.1673 2.00000
67 -8.0010 2.00000
68 -7.8430 2.00000
69 -7.8172 2.00000
70 -7.6526 2.00000
71 -7.5869 2.00000
72 -7.5086 2.00000
73 -7.4355 2.00000
74 -7.3903 2.00000
75 -7.2607 2.00000
76 -7.2385 2.00000
77 -7.2204 2.00000
78 -7.1901 2.00000
79 -7.0429 2.00000
80 -6.8132 2.00000
81 -6.6968 2.00000
82 -6.4988 2.00000
83 -6.4413 2.00000
84 -6.3716 2.00000
85 -6.2804 2.00000
86 -6.2236 2.00000
87 -6.1514 2.00000
88 -5.8081 2.00702
89 -5.5948 2.06978
90 -5.5605 2.04913
91 -5.5370 2.01457
92 -5.4860 1.85951
93 -1.0759 -0.00000
94 -0.6318 -0.00000
95 -0.4350 -0.00000
96 -0.3709 -0.00000
97 -0.3418 -0.00000
98 -0.2084 -0.00000
99 -0.1212 -0.00000
100 0.1038 0.00000
101 0.1176 0.00000
102 0.1409 0.00000
103 0.1863 0.00000
104 0.2912 0.00000
105 0.3117 0.00000
106 0.3801 0.00000
107 0.4126 0.00000
108 0.4325 0.00000
109 0.4875 0.00000
110 0.5271 0.00000
111 0.5576 0.00000
112 0.5914 0.00000
113 0.6266 0.00000
114 0.6305 0.00000
115 0.7161 0.00000
116 0.7214 0.00000
117 0.7455 0.00000
118 0.7761 0.00000
119 0.8079 0.00000
120 0.8745 0.00000
121 0.8840 0.00000
122 0.9268 0.00000
123 0.9429 0.00000
124 0.9620 0.00000
125 0.9891 0.00000
126 1.0222 0.00000
127 1.0527 0.00000
128 1.0715 0.00000
129 1.0855 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
10.151 13.498 0.001 -0.003 -0.001 -0.002 0.010 0.005
13.498 17.947 0.001 -0.004 -0.002 -0.003 0.013 0.006
0.001 0.001 -4.293 -0.002 0.001 8.402 0.004 -0.002
-0.003 -0.004 -0.002 -4.288 -0.002 0.004 8.392 0.004
-0.001 -0.002 0.001 -0.002 -4.287 -0.002 0.004 8.390
-0.002 -0.003 8.402 0.004 -0.002 -18.575 -0.008 0.005
0.010 0.013 0.004 8.392 0.004 -0.008 -18.557 -0.008
0.005 0.006 -0.002 0.004 8.390 0.005 -0.008 -18.552
total augmentation occupancy for first ion, spin component: 1
7.260 -3.074 0.060 -0.176 -0.100 0.008 -0.027 -0.016
-3.074 1.328 -0.043 0.142 0.078 -0.004 0.015 0.009
0.060 -0.043 1.597 -0.005 0.002 0.139 0.005 -0.003
-0.176 0.142 -0.005 1.607 -0.012 0.004 0.129 0.003
-0.100 0.078 0.002 -0.012 1.613 -0.003 0.003 0.127
0.008 -0.004 0.139 0.004 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.000
-0.016 0.009 -0.003 0.003 0.127 -0.000 0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4694.86805 5596.55179 5851.44426 1741.53854 964.77286 -2186.50079
Hartree 6441.84637 7669.72482 8378.52580 1476.66289 792.73761 -2006.00038
E(xc) -723.18782 -723.93937 -725.18698 0.70219 0.40190 -0.19496
Local -13070.61467-15243.28214-16266.08138 -3192.71482 -1729.85539 4197.10221
n-local -65.44448 -62.98394 -66.46368 0.70086 0.56091 0.54334
augment 8.25733 9.84593 13.60538 -1.35774 -1.13376 -0.12909
Kinetic 2692.09275 2730.51718 2789.87577 -24.47910 -27.53684 -4.65482
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4197157 -10.8029812 -11.5180822 1.0528159 -0.0527057 0.1655121
in kB -1.6768950 -1.9231435 -2.0504456 0.1874220 -0.0093827 0.0294644
external PRESSURE = -1.8834947 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.117E+03 -.309E+02 0.113E+03 -.116E+03 0.302E+02 -.110E+03 -.158E+01 0.656E+00 -.313E+01 0.411E-04 -.173E-01 0.729E-01
0.302E-01 0.155E+03 -.761E+02 -.118E+01 -.152E+03 0.752E+02 0.110E+01 -.315E+01 0.927E+00 -.119E-01 0.888E-01 -.165E-01
0.304E+02 0.133E+03 0.269E+02 -.318E+02 -.130E+03 -.264E+02 0.130E+01 -.270E+01 -.546E+00 -.276E-01 0.817E-02 0.848E-02
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0.908E+02 -.201E+03 -.278E+03 -.117E+03 0.208E+03 0.305E+03 0.265E+02 -.724E+01 -.267E+02 0.600E-01 -.132E+00 -.232E+00
0.172E+03 -.657E+02 0.661E+02 -.173E+03 0.641E+02 -.805E+02 0.610E+00 0.153E+01 0.144E+02 0.132E+00 0.464E-01 0.469E-01
0.321E+01 -.172E+03 -.230E+03 -.328E+02 0.174E+03 0.250E+03 0.296E+02 -.144E+01 -.196E+02 -.787E-02 -.410E-01 -.224E-01
0.143E+03 -.229E+03 0.263E+03 -.174E+03 0.248E+03 -.278E+03 0.308E+02 -.193E+02 0.147E+02 0.279E-01 -.408E-01 0.397E-01
0.582E+02 -.644E+02 0.153E+02 -.865E+02 0.427E+02 -.141E+02 0.283E+02 0.216E+02 -.119E+01 0.555E-02 -.111E-01 -.925E-02
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0.131E+03 0.520E+02 -.532E+02 -.130E+03 -.530E+02 0.536E+02 -.764E+00 0.894E+00 -.407E+00 0.154E-02 -.176E-01 0.816E-02
0.144E+03 0.103E+03 0.162E+03 -.145E+03 -.118E+03 -.160E+03 0.124E+01 0.148E+02 -.143E+01 -.838E-02 -.319E-01 0.195E-01
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-.667E+02 0.133E+03 0.334E+02 0.669E+02 -.134E+03 -.340E+02 -.157E+00 0.889E+00 0.590E+00 -.673E-01 -.557E-01 -.505E-01
-.253E+03 0.605E+02 0.565E+02 0.256E+03 -.719E+02 -.513E+02 -.317E+01 0.114E+02 -.517E+01 0.114E-02 0.186E-01 -.166E-01
0.707E+02 0.178E+03 0.802E+02 -.761E+02 -.183E+03 -.673E+02 0.544E+01 0.429E+01 -.128E+02 -.364E-01 -.271E-01 0.789E-01
0.414E+02 0.364E+02 0.707E+02 -.429E+02 -.397E+02 -.744E+02 0.147E+01 0.339E+01 0.378E+01 -.172E-01 -.450E-01 -.369E-01
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0.198E+02 0.454E+02 -.703E+02 -.220E+02 -.468E+02 0.749E+02 0.228E+01 0.137E+01 -.467E+01 -.264E-01 -.152E-03 0.468E-01
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0.272E+02 0.499E+02 0.633E+02 -.285E+02 -.523E+02 -.678E+02 0.130E+01 0.235E+01 0.458E+01 -.815E-02 -.354E-02 -.787E-02
0.772E+01 0.672E+02 -.423E+02 -.862E+01 -.706E+02 0.461E+02 0.851E+00 0.346E+01 -.397E+01 -.657E-02 -.103E-02 0.768E-02
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0.482E+02 0.504E+02 -.469E+01 -.506E+02 -.523E+02 0.549E+01 0.230E+01 0.188E+01 -.804E+00 0.424E-02 0.527E-02 -.549E-02
-.302E+02 -.296E+01 0.685E+02 0.361E+02 0.498E+01 -.725E+02 -.574E+01 -.199E+01 0.387E+01 -.542E-01 -.223E-01 0.351E-01
0.884E+02 -.224E+02 0.490E+02 -.945E+02 0.257E+02 -.514E+02 0.596E+01 -.323E+01 0.239E+01 0.535E-01 -.333E-01 0.220E-01
0.337E+02 -.794E+02 -.319E+02 -.339E+02 0.864E+02 0.336E+02 0.163E+00 -.699E+01 -.169E+01 -.690E-03 -.301E-01 -.477E-02
0.932E+02 0.173E+02 0.232E+02 -.992E+02 -.193E+02 -.267E+02 0.596E+01 0.199E+01 0.347E+01 0.232E-01 0.850E-02 0.167E-01
-.986E+02 0.152E+02 -.730E+01 0.104E+03 -.170E+02 0.857E+01 -.480E+01 0.178E+01 -.131E+01 -.733E-02 0.280E-02 -.211E-02
-.370E+02 -.876E+01 0.836E+02 0.369E+02 0.880E+01 -.889E+02 0.122E+00 -.316E-01 0.529E+01 0.183E-02 -.111E-02 0.728E-02
0.957E+01 -.916E+02 0.966E+01 -.892E+01 0.997E+02 -.102E+02 -.506E+00 -.787E+01 0.516E+00 -.157E-02 -.144E-01 0.111E-02
-.781E+02 0.379E+02 -.387E+02 0.827E+02 -.405E+02 0.390E+02 -.467E+01 0.263E+01 -.258E+00 0.102E-02 0.715E-04 0.649E-03
0.168E+02 0.508E+02 -.566E+02 -.207E+02 -.543E+02 0.581E+02 0.384E+01 0.349E+01 -.151E+01 0.103E-02 -.185E-02 0.168E-02
-.248E+02 -.298E+02 -.774E+02 0.249E+02 0.337E+02 0.810E+02 -.112E+00 -.390E+01 -.367E+01 0.250E-02 -.648E-04 0.146E-02
-.153E+02 -.768E+02 -.410E+02 0.146E+02 0.820E+02 0.424E+02 0.761E+00 -.511E+01 -.140E+01 0.285E-02 -.118E-01 -.270E-02
-.866E+02 -.604E+01 -.330E+02 0.919E+02 0.492E+01 0.338E+02 -.521E+01 0.111E+01 -.747E+00 -.119E-01 0.402E-02 -.139E-02
0.487E+00 0.612E+01 -.708E+02 -.327E+01 -.910E+01 0.744E+02 0.277E+01 0.296E+01 -.356E+01 0.693E-02 0.790E-02 -.696E-02
0.408E+02 -.124E+03 0.861E+01 -.437E+02 0.131E+03 -.906E+01 0.292E+01 -.779E+01 0.449E+00 -.284E-02 0.121E-01 0.139E-03
-.824E+02 -.961E+02 -.178E+02 0.871E+02 0.102E+03 0.207E+02 -.470E+01 -.618E+01 -.298E+01 0.368E-02 0.465E-02 0.341E-02
0.345E+02 0.932E+01 0.466E+02 -.374E+02 -.935E+01 -.475E+02 0.296E+01 0.410E-01 0.898E+00 0.448E-02 -.864E-02 -.417E-03
-.321E+02 -.493E+01 0.642E+02 0.339E+02 0.561E+01 -.666E+02 -.182E+01 -.667E+00 0.242E+01 -.266E-02 -.296E-02 0.725E-03
-.130E+02 0.541E+02 -.348E+02 0.142E+02 -.562E+02 0.368E+02 -.117E+01 0.211E+01 -.190E+01 -.794E-02 0.207E-02 -.197E-01
0.330E+02 0.197E+02 -.227E+02 -.353E+02 -.181E+02 0.241E+02 0.232E+01 -.157E+01 -.138E+01 0.588E-02 -.141E-01 -.190E-01
-.376E+02 0.240E+02 -.495E+02 0.381E+02 -.238E+02 0.525E+02 -.569E+00 -.224E+00 -.301E+01 -.427E-02 -.195E-02 0.292E-02
-.324E+02 0.597E+02 0.878E+01 0.327E+02 -.626E+02 -.962E+01 -.273E+00 0.294E+01 0.849E+00 -.560E-02 -.356E-02 -.156E-02
-.755E+02 -.484E+02 -.251E+02 0.783E+02 0.540E+02 0.283E+02 -.291E+01 -.575E+01 -.327E+01 0.246E-01 0.495E-01 0.270E-01
-.475E+02 0.589E+01 0.875E+02 0.481E+02 -.554E+01 -.945E+02 -.694E+00 -.361E+00 0.717E+01 0.498E-02 0.336E-02 -.616E-01
0.597E+02 -.425E+01 0.612E+02 -.648E+02 0.762E+01 -.657E+02 0.484E+01 -.323E+01 0.429E+01 0.805E-01 -.601E-01 0.771E-01
-.312E+02 0.783E+02 0.505E+02 0.350E+02 -.837E+02 -.542E+02 -.364E+01 0.513E+01 0.354E+01 -.664E-01 0.846E-01 0.639E-01
-----------------------------------------------------------------------------------------------
-.104E+03 -.566E+02 0.640E+01 0.206E-12 0.711E-13 -.377E-12 0.104E+03 0.570E+02 -.629E+01 0.164E+00 -.343E+00 -.127E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.97320 11.32002 6.18826 -0.153212 -0.049258 0.048082
10.84066 9.08341 8.36808 -0.058745 0.003812 -0.030634
13.73091 9.90817 5.90295 -0.056719 -0.077122 -0.029567
18.76516 12.53600 5.25572 0.046985 -0.019130 0.014890
17.79208 10.64422 7.54391 0.014684 0.010946 -0.006793
19.12732 14.64297 7.56383 0.006518 0.004968 0.006897
10.27257 10.78831 7.84589 0.262570 0.066150 0.114528
12.81335 11.53121 6.12189 0.075050 -0.110998 0.023808
7.11253 10.84133 8.36035 0.167898 0.195702 -0.092579
5.84851 9.11587 10.48381 0.059370 -0.037321 0.065392
6.53839 7.92806 7.74669 0.063228 -0.068844 0.039129
17.48209 11.28689 5.81883 -0.043122 0.072867 0.019851
18.58591 14.30321 5.80634 0.009152 -0.012023 -0.003782
17.28879 8.78694 3.71687 -0.009894 -0.012084 0.021703
16.35509 6.09852 4.71731 0.003496 0.036746 0.030129
19.30108 6.71741 4.74389 0.069453 0.016849 -0.033704
10.66901 11.92171 8.98864 0.038530 -0.033581 -0.077101
8.62615 10.75658 7.74036 -0.306940 -0.026786 0.026129
13.20507 12.23791 7.60012 -0.006766 -0.015641 0.047389
13.18989 12.57482 4.88238 -0.035013 -0.031547 -0.042479
16.00208 12.05624 5.73988 -0.000225 -0.162216 0.019003
17.48256 9.99741 4.81087 -0.018324 0.034502 -0.001740
16.93891 14.60150 5.63425 0.048877 0.038920 0.007180
19.41353 15.29036 4.75761 0.013415 0.037005 -0.018722
6.52372 9.28221 8.87273 -0.041238 -0.087896 0.010465
6.35623 8.35130 6.09066 -0.008406 -0.005375 -0.015490
4.33529 9.89439 10.78963 -0.003004 0.005766 -0.011837
17.66618 7.22416 4.36401 -0.048551 0.049906 -0.002644
20.53356 7.64157 3.97556 -0.000181 0.037187 -0.031967
15.64128 5.23830 3.40960 -0.004906 0.017532 0.144442
10.67472 10.60555 5.40383 0.012398 0.012737 0.000301
10.50792 12.28562 5.93220 -0.016206 0.019309 -0.009386
11.56445 12.28954 8.84215 -0.084089 -0.035059 0.011643
10.58040 8.31126 7.62806 0.017317 0.006030 0.035530
10.36904 8.80613 9.32339 0.018351 -0.002108 -0.030780
11.93032 9.05828 8.51725 -0.034716 -0.002319 0.001192
14.80914 10.10188 5.85708 -0.064509 -0.061989 0.015977
13.45071 9.42414 4.95105 -0.040644 0.008692 0.122620
13.54731 9.19820 6.72614 -0.063124 0.053305 -0.098657
14.13221 12.50820 7.70041 0.008540 -0.051798 -0.016111
14.14286 12.56930 4.68293 0.023831 -0.071050 -0.054574
7.06091 11.72746 9.56434 -0.009842 -0.017056 -0.008246
6.24487 11.40633 7.28575 -0.001211 -0.021518 0.016788
5.64821 7.65368 10.69949 0.002731 0.013944 -0.011185
6.79479 9.69915 11.47598 -0.003363 -0.002779 -0.021321
7.83741 7.19516 7.83425 -0.026721 0.017455 0.004780
5.41091 7.03534 8.14654 -0.010561 0.011960 -0.001510
7.16645 8.64528 5.55058 0.037283 0.011096 -0.023450
5.51654 8.81992 5.75913 -0.041951 0.029144 -0.020346
4.31250 10.88721 11.01241 0.002978 0.019665 0.005029
3.49512 9.62015 10.28489 -0.021389 -0.008946 -0.009086
19.76565 12.16906 5.53699 0.074101 0.029280 -0.030240
18.73036 12.54887 4.15150 0.031183 0.004326 -0.010734
16.09197 13.03285 5.67583 0.139347 0.236175 -0.002248
18.75473 10.11142 7.58785 -0.009222 -0.006098 0.028696
17.00487 9.93600 7.84506 0.002768 0.016454 -0.017904
17.81682 11.45606 8.28715 -0.000333 -0.008099 -0.009424
18.96955 15.69867 7.83599 -0.000838 0.007430 0.004764
20.19512 14.41497 7.70404 0.009354 -0.004156 0.005957
18.55782 14.03227 8.28039 -0.005411 -0.006909 0.003512
16.62156 15.51687 5.58874 -0.004679 -0.000219 -0.002757
19.95211 16.00344 5.13266 0.001553 0.009964 -0.007706
15.85918 8.74654 3.28644 0.013969 0.003805 0.002759
18.16716 9.10732 2.55650 0.001083 0.006057 -0.008972
16.95468 5.08310 5.63410 -0.006992 0.005549 0.003830
15.25027 6.85952 5.36630 0.017331 -0.011086 -0.008234
19.58028 6.83980 6.20534 0.006641 0.003132 0.018986
19.41680 5.28898 4.32065 0.004251 0.010668 0.006882
20.93300 8.45771 4.43054 -0.023500 -0.057637 -0.034071
20.62334 7.70022 2.96390 -0.011826 -0.002105 0.089325
14.97321 5.69898 2.79952 -0.113423 0.070254 -0.098590
16.16127 4.52725 2.90502 0.085558 -0.114537 -0.083017
-----------------------------------------------------------------------------------
total drift: 0.028502 0.020925 -0.022555
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.6063432269 eV
energy without entropy= -383.6606993768 energy(sigma->0) = -383.62446194
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.505 0.013 2.190
2 0.673 1.509 0.017 2.199
3 0.672 1.504 0.017 2.193
4 0.671 1.496 0.013 2.180
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.192
7 0.665 0.956 0.333 1.954
8 0.673 0.960 0.316 1.949
9 0.673 0.965 0.275 1.914
10 0.679 0.982 0.235 1.896
11 0.680 0.981 0.236 1.897
12 0.665 0.959 0.336 1.959
13 0.672 0.960 0.318 1.949
14 0.672 0.964 0.276 1.912
15 0.679 0.982 0.236 1.897
16 0.679 0.979 0.239 1.897
17 1.245 2.960 0.011 4.216
18 1.233 2.981 0.004 4.219
19 1.244 2.949 0.010 4.203
20 1.248 2.943 0.011 4.201
21 1.244 2.953 0.010 4.206
22 1.229 2.986 0.004 4.219
23 1.240 2.959 0.010 4.208
24 1.245 2.946 0.010 4.201
25 0.976 2.185 0.006 3.167
26 0.961 2.233 0.014 3.208
27 0.965 2.227 0.014 3.206
28 0.973 2.189 0.006 3.168
29 0.960 2.247 0.013 3.221
30 0.961 2.229 0.014 3.204
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.163 0.002 0.000 0.165
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.153 0.006 0.000 0.160
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.147 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.08 55.81 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508461. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 353.875
User time (sec): 346.510
System time (sec): 7.365
Elapsed time (sec): 353.969
Maximum memory used (kb): 3021924.
Average memory used (kb): N/A
Minor page faults: 319784
Major page faults: 0
Voluntary context switches: 3870