iterations/neb0_image08_iter10_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:50:02
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 0.362 0.526 0.424- 32 1.10 31 1.10 8 1.85 7 1.88
2 0.375 0.417 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.464 0.515 0.412- 39 1.09 37 1.10 38 1.10 8 1.82
4 0.580 0.357 0.308- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.518 0.394 0.464- 55 1.07 57 1.09 56 1.09 12 1.82
6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.493 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.416 0.570 0.419- 20 1.65 19 1.67 3 1.82 1 1.85
9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.182 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.328 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.576 0.390 0.426- 21 1.64 22 1.65 5 1.82 4 1.88
13 0.564 0.268 0.290- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.510 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.632 0.619 0.597- 66 1.49 65 1.50 30 1.72 28 1.76
16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.347 0.553 0.610- 33 0.98 7 1.65
18 0.290 0.471 0.527- 9 1.64 7 1.65
19 0.419 0.612 0.515- 40 0.97 8 1.67
20 0.418 0.620 0.331- 41 0.97 8 1.65
21 0.604 0.341 0.494- 54 0.98 12 1.64
22 0.597 0.466 0.430- 14 1.65 12 1.65
23 0.579 0.229 0.385- 61 0.97 13 1.68
24 0.593 0.231 0.211- 62 0.97 13 1.67
25 0.218 0.398 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.442 0.673- 50 1.02 51 1.02 10 1.73
28 0.626 0.591 0.486- 14 1.74 16 1.75 15 1.76
29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.73
30 0.685 0.639 0.633- 72 1.01 71 1.01 15 1.72
31 0.362 0.485 0.373- 1 1.10
32 0.337 0.563 0.402- 1 1.10
33 0.370 0.585 0.597- 17 0.98
34 0.372 0.376 0.522- 2 1.10
35 0.362 0.399 0.634- 2 1.10
36 0.411 0.428 0.578- 2 1.10
37 0.498 0.538 0.413- 3 1.10
38 0.464 0.482 0.353- 3 1.10
39 0.465 0.482 0.470- 3 1.09
40 0.444 0.642 0.525- 19 0.97
41 0.446 0.628 0.303- 20 0.97
42 0.232 0.522 0.635- 9 1.49
43 0.213 0.503 0.480- 9 1.49
44 0.170 0.322 0.689- 10 1.49
45 0.205 0.418 0.762- 10 1.49
46 0.280 0.306 0.550- 11 1.49
47 0.201 0.274 0.545- 11 1.49
48 0.262 0.364 0.383- 26 1.02
49 0.207 0.351 0.377- 26 1.02
50 0.135 0.489 0.697- 27 1.02
51 0.112 0.436 0.624- 27 1.02
52 0.560 0.389 0.262- 4 1.10
53 0.615 0.362 0.289- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.501 0.425 0.417- 5 1.07
56 0.515 0.420 0.528- 5 1.09
57 0.499 0.348 0.465- 5 1.09
58 0.493 0.204 0.262- 6 1.10
59 0.493 0.281 0.203- 6 1.10
60 0.482 0.280 0.320- 6 1.10
61 0.582 0.181 0.382- 23 0.97
62 0.580 0.227 0.152- 24 0.97
63 0.663 0.482 0.540- 14 1.49
64 0.673 0.510 0.382- 14 1.49
65 0.605 0.681 0.603- 15 1.50
66 0.616 0.566 0.658- 15 1.49
67 0.552 0.644 0.415- 16 1.50
68 0.619 0.714 0.425- 16 1.49
69 0.597 0.587 0.267- 29 1.02
70 0.645 0.629 0.273- 29 1.02
71 0.706 0.602 0.651- 30 1.01
72 0.702 0.678 0.606- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.362336110 0.525664390 0.423590220
0.374962400 0.416679920 0.569982030
0.464453030 0.515214490 0.411722660
0.579607460 0.357064540 0.308328220
0.518256450 0.394253190 0.464197170
0.502756110 0.257347940 0.266790170
0.343272540 0.492645750 0.534581710
0.416382450 0.570132140 0.418728210
0.238058630 0.476206490 0.557250100
0.182383360 0.393246450 0.680550650
0.234028710 0.327502640 0.524669230
0.575589220 0.389514880 0.425802460
0.563669890 0.267959020 0.290453500
0.641213330 0.510307070 0.459027540
0.632347040 0.619316190 0.596521400
0.601781190 0.645200170 0.407423310
0.346598190 0.552848250 0.609820360
0.290360030 0.470531890 0.526654750
0.419156930 0.612220080 0.514811100
0.417520300 0.619543880 0.330655110
0.604199410 0.341246910 0.493526450
0.597211400 0.465503950 0.430191180
0.578955690 0.229279380 0.384671670
0.593349470 0.231037800 0.210515410
0.218439110 0.397524620 0.588705540
0.235250960 0.339826070 0.411071650
0.134851740 0.441511450 0.673404890
0.625588150 0.591416210 0.485874560
0.612849180 0.625985170 0.297343210
0.685027630 0.639007880 0.632762870
0.361914840 0.485234120 0.373487580
0.337412880 0.562732990 0.401547770
0.370350620 0.585064430 0.596775270
0.371624160 0.375661100 0.521507900
0.362299160 0.398599460 0.634484010
0.410682530 0.427637350 0.578299350
0.497858920 0.537991600 0.412684360
0.464081490 0.482055230 0.353108590
0.464653660 0.482281700 0.469573840
0.444421100 0.641523680 0.524632520
0.446223530 0.627562160 0.302993450
0.232302080 0.521916370 0.635233270
0.212568270 0.502829270 0.479523030
0.169520790 0.321514440 0.688692880
0.205438620 0.417564710 0.762439000
0.279947510 0.305848540 0.549630890
0.200894370 0.274131700 0.545038210
0.261669960 0.363910960 0.383202240
0.206770810 0.350579120 0.377152160
0.134693770 0.489113420 0.697121020
0.112209290 0.435583410 0.623592430
0.560182450 0.388808530 0.262274920
0.614930830 0.362196150 0.288710440
0.601947240 0.294304590 0.475928250
0.500550630 0.424609880 0.417069750
0.514756960 0.419857740 0.528257310
0.498988370 0.348210130 0.464980430
0.493422430 0.204242980 0.262166290
0.493494740 0.281478300 0.203401060
0.482344760 0.280195920 0.319587190
0.581631270 0.180944600 0.382443270
0.580160470 0.226934130 0.151801690
0.663223870 0.481680050 0.539708670
0.672909020 0.510083180 0.382339890
0.604623940 0.681270340 0.603014070
0.615788340 0.566205390 0.658061150
0.551981320 0.644307950 0.414595690
0.618734110 0.714069820 0.425054650
0.596508670 0.587360630 0.267211190
0.644551840 0.629472250 0.273030630
0.706256430 0.601868120 0.650510920
0.701849780 0.677951110 0.605591710
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)
0.36233611 0.52566439 0.42359022
0.37496240 0.41667992 0.56998203
0.46445303 0.51521449 0.41172266
0.57960746 0.35706454 0.30832822
0.51825645 0.39425319 0.46419717
0.50275611 0.25734794 0.26679017
0.34327254 0.49264575 0.53458171
0.41638245 0.57013214 0.41872821
0.23805863 0.47620649 0.55725010
0.18238336 0.39324645 0.68055065
0.23402871 0.32750264 0.52466923
0.57558922 0.38951488 0.42580246
0.56366989 0.26795902 0.29045350
0.64121333 0.51030707 0.45902754
0.63234704 0.61931619 0.59652140
0.60178119 0.64520017 0.40742331
0.34659819 0.55284825 0.60982036
0.29036003 0.47053189 0.52665475
0.41915693 0.61222008 0.51481110
0.41752030 0.61954388 0.33065511
0.60419941 0.34124691 0.49352645
0.59721140 0.46550395 0.43019118
0.57895569 0.22927938 0.38467167
0.59334947 0.23103780 0.21051541
0.21843911 0.39752462 0.58870554
0.23525096 0.33982607 0.41107165
0.13485174 0.44151145 0.67340489
0.62558815 0.59141621 0.48587456
0.61284918 0.62598517 0.29734321
0.68502763 0.63900788 0.63276287
0.36191484 0.48523412 0.37348758
0.33741288 0.56273299 0.40154777
0.37035062 0.58506443 0.59677527
0.37162416 0.37566110 0.52150790
0.36229916 0.39859946 0.63448401
0.41068253 0.42763735 0.57829935
0.49785892 0.53799160 0.41268436
0.46408149 0.48205523 0.35310859
0.46465366 0.48228170 0.46957384
0.44442110 0.64152368 0.52463252
0.44622353 0.62756216 0.30299345
0.23230208 0.52191637 0.63523327
0.21256827 0.50282927 0.47952303
0.16952079 0.32151444 0.68869288
0.20543862 0.41756471 0.76243900
0.27994751 0.30584854 0.54963089
0.20089437 0.27413170 0.54503821
0.26166996 0.36391096 0.38320224
0.20677081 0.35057912 0.37715216
0.13469377 0.48911342 0.69712102
0.11220929 0.43558341 0.62359243
0.56018245 0.38880853 0.26227492
0.61493083 0.36219615 0.28871044
0.60194724 0.29430459 0.47592825
0.50055063 0.42460988 0.41706975
0.51475696 0.41985774 0.52825731
0.49898837 0.34821013 0.46498043
0.49342243 0.20424298 0.26216629
0.49349474 0.28147830 0.20340106
0.48234476 0.28019592 0.31958719
0.58163127 0.18094460 0.38244327
0.58016047 0.22693413 0.15180169
0.66322387 0.48168005 0.53970867
0.67290902 0.51008318 0.38233989
0.60462394 0.68127034 0.60301407
0.61578834 0.56620539 0.65806115
0.55198132 0.64430795 0.41459569
0.61873411 0.71406982 0.42505465
0.59650867 0.58736063 0.26721119
0.64455184 0.62947225 0.27303063
0.70625643 0.60186812 0.65051092
0.70184978 0.67795111 0.60559171
position of ions in cartesian coordinates (Angst):
10.87008330 10.51328780 6.35385330
11.24887200 8.33359840 8.54973045
13.93359090 10.30428980 6.17583990
17.38822380 7.14129080 4.62492330
15.54769350 7.88506380 6.96295755
15.08268330 5.14695880 4.00185255
10.29817620 9.85291500 8.01872565
12.49147350 11.40264280 6.28092315
7.14175890 9.52412980 8.35875150
5.47150080 7.86492900 10.20825975
7.02086130 6.55005280 7.87003845
17.26767660 7.79029760 6.38703690
16.91009670 5.35918040 4.35680250
19.23639990 10.20614140 6.88541310
18.97041120 12.38632380 8.94782100
18.05343570 12.90400340 6.11134965
10.39794570 11.05696500 9.14730540
8.71080090 9.41063780 7.89982125
12.57470790 12.24440160 7.72216650
12.52560900 12.39087760 4.95982665
18.12598230 6.82493820 7.40289675
17.91634200 9.31007900 6.45286770
17.36867070 4.58558760 5.77007505
17.80048410 4.62075600 3.15773115
6.55317330 7.95049240 8.83058310
7.05752880 6.79652140 6.16607475
4.04555220 8.83022900 10.10107335
18.76764450 11.82832420 7.28811840
18.38547540 12.51970340 4.46014815
20.55082890 12.78015760 9.49144305
10.85744520 9.70468240 5.60231370
10.12238640 11.25465980 6.02321655
11.11051860 11.70128860 8.95162905
11.14872480 7.51322200 7.82261850
10.86897480 7.97198920 9.51726015
12.32047590 8.55274700 8.67449025
14.93576760 10.75983200 6.19026540
13.92244470 9.64110460 5.29662885
13.93960980 9.64563400 7.04360760
13.33263300 12.83047360 7.86948780
13.38670590 12.55124320 4.54490175
6.96906240 10.43832740 9.52849905
6.37704810 10.05658540 7.19284545
5.08562370 6.43028880 10.33039320
6.16315860 8.35129420 11.43658500
8.39842530 6.11697080 8.24446335
6.02683110 5.48263400 8.17557315
7.85009880 7.27821920 5.74803360
6.20312430 7.01158240 5.65728240
4.04081310 9.78226840 10.45681530
3.36627870 8.71166820 9.35388645
16.80547350 7.77617060 3.93412380
18.44792490 7.24392300 4.33065660
18.05841720 5.88609180 7.13892375
15.01651890 8.49219760 6.25604625
15.44270880 8.39715480 7.92385965
14.96965110 6.96420260 6.97470645
14.80267290 4.08485960 3.93249435
14.80484220 5.62956600 3.05101590
14.47034280 5.60391840 4.79380785
17.44893810 3.61889200 5.73664905
17.40481410 4.53868260 2.27702535
19.89671610 9.63360100 8.09563005
20.18727060 10.20166360 5.73509835
18.13871820 13.62540680 9.04521105
18.47365020 11.32410780 9.87091725
16.55943960 12.88615900 6.21893535
18.56202330 14.28139640 6.37581975
17.89526010 11.74721260 4.00816785
19.33655520 12.58944500 4.09545945
21.18769290 12.03736240 9.75766380
21.05549340 13.55902220 9.08387565
--------------------------------------------------------------------------------------------------------
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 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2387
Maximum index for augmentation-charges 4263 (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) : 0.1511919E+04 (-0.4358095E+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 = 15763.70993882
-Hartree energ DENC = -21274.00459219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52949686
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00605951
eigenvalues EBANDS = -1048.15926499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1511.91947118 eV
energy without entropy = 1511.92553069 energy(sigma->0) = 1511.92149101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1258148E+04 (-0.1180012E+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 = 15763.70993882
-Hartree energ DENC = -21274.00459219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52949686
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02422109
eigenvalues EBANDS = -2306.33792126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.77109552 eV
energy without entropy = 253.74687442 energy(sigma->0) = 253.76302182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6115436E+03 (-0.6072432E+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 = 15763.70993882
-Hartree energ DENC = -21274.00459219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52949686
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02300428
eigenvalues EBANDS = -2917.88029118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.77249121 eV
energy without entropy = -357.79549550 energy(sigma->0) = -357.78015931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7534535E+02 (-0.7500780E+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 = 15763.70993882
-Hartree energ DENC = -21274.00459219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52949686
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03045133
eigenvalues EBANDS = -2993.23309060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.11784359 eV
energy without entropy = -433.14829492 energy(sigma->0) = -433.12799403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1728457E+01 (-0.1725262E+01)
number of electron 184.0000046 magnetization
augmentation part 8.2989288 magnetization
Broyden mixing:
rms(total) = 0.42858E+01 rms(broyden)= 0.42832E+01
rms(prec ) = 0.44457E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -21274.00459219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52949686
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03060217
eigenvalues EBANDS = -2994.96169797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.84630012 eV
energy without entropy = -434.87690229 energy(sigma->0) = -434.85650084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4629417E+02 (-0.1498574E+02)
number of electron 184.0000041 magnetization
augmentation part 6.4100851 magnetization
Broyden mixing:
rms(total) = 0.20925E+01 rms(broyden)= 0.20917E+01
rms(prec ) = 0.21307E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
1.1549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -21701.38859354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.86456343
PAW double counting = 10181.69736498 -10036.24716040
entropy T*S EENTRO = 0.04718149
eigenvalues EBANDS = -2541.47712850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.55212813 eV
energy without entropy = -388.59930962 energy(sigma->0) = -388.56785529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3545114E+01 (-0.1301214E+01)
number of electron 184.0000041 magnetization
augmentation part 6.1132240 magnetization
Broyden mixing:
rms(total) = 0.10441E+01 rms(broyden)= 0.10438E+01
rms(prec ) = 0.10690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
1.2958 1.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -21843.98988475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.15460116
PAW double counting = 15172.54775422 -15027.84924811
entropy T*S EENTRO = 0.04571468
eigenvalues EBANDS = -2402.86759589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.00701426 eV
energy without entropy = -385.05272894 energy(sigma->0) = -385.02225249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1438978E+01 (-0.2285444E+00)
number of electron 184.0000042 magnetization
augmentation part 6.2098610 magnetization
Broyden mixing:
rms(total) = 0.42484E+00 rms(broyden)= 0.42479E+00
rms(prec ) = 0.44296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4812
2.2851 1.0792 1.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -21914.92277457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.13414040
PAW double counting = 17468.62642357 -17324.14583903
entropy T*S EENTRO = 0.01530289
eigenvalues EBANDS = -2334.22693376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56803608 eV
energy without entropy = -383.58333897 energy(sigma->0) = -383.57313704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5504404E+00 (-0.6194105E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1796433 magnetization
Broyden mixing:
rms(total) = 0.96721E-01 rms(broyden)= 0.96652E-01
rms(prec ) = 0.11554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4103
2.2642 1.0410 1.0410 1.2950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -21996.09068798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33643757
PAW double counting = 19182.96518534 -19038.79244987
entropy T*S EENTRO = 0.02565284
eigenvalues EBANDS = -2256.41337800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01759568 eV
energy without entropy = -383.04324852 energy(sigma->0) = -383.02614663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5502723E-01 (-0.1405180E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1678172 magnetization
Broyden mixing:
rms(total) = 0.72697E-01 rms(broyden)= 0.72631E-01
rms(prec ) = 0.87665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3083
2.2447 1.4276 1.0400 1.0400 0.7891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22017.43994437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87674719
PAW double counting = 19222.78887797 -19078.56148211
entropy T*S EENTRO = 0.04184658
eigenvalues EBANDS = -2235.62025811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96256845 eV
energy without entropy = -383.00441503 energy(sigma->0) = -382.97651731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.2070977E-01 (-0.2786394E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1666323 magnetization
Broyden mixing:
rms(total) = 0.49688E-01 rms(broyden)= 0.49663E-01
rms(prec ) = 0.64520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
2.0407 2.0407 1.1263 1.1263 0.8036 0.8036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22028.11354603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08148859
PAW double counting = 19223.76383472 -19079.49268892
entropy T*S EENTRO = 0.04229689
eigenvalues EBANDS = -2225.17488836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94185868 eV
energy without entropy = -382.98415557 energy(sigma->0) = -382.95595764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1426167E-01 (-0.4154230E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1676297 magnetization
Broyden mixing:
rms(total) = 0.48619E-01 rms(broyden)= 0.48501E-01
rms(prec ) = 0.59695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
2.1602 1.8130 1.2113 1.2113 0.9630 0.6269 0.5695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22045.04010000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38584510
PAW double counting = 19215.93334118 -19071.60832674
entropy T*S EENTRO = 0.04230517
eigenvalues EBANDS = -2208.59230614
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92759701 eV
energy without entropy = -382.96990218 energy(sigma->0) = -382.94169874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2193989E-02 (-0.3849695E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1662967 magnetization
Broyden mixing:
rms(total) = 0.38190E-01 rms(broyden)= 0.37984E-01
rms(prec ) = 0.49003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
2.5943 2.5943 1.0857 1.0857 0.9035 0.9035 0.7825 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22050.26951734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48412266
PAW double counting = 19217.90624704 -19073.57553131
entropy T*S EENTRO = 0.04519347
eigenvalues EBANDS = -2203.46756195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92540302 eV
energy without entropy = -382.97059649 energy(sigma->0) = -382.94046751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2029469E-02 (-0.2835670E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1639957 magnetization
Broyden mixing:
rms(total) = 0.43540E-01 rms(broyden)= 0.43332E-01
rms(prec ) = 0.51575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
2.8836 2.6022 1.1101 1.1101 0.9618 0.9482 0.9482 0.4799 0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22065.78278185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72786873
PAW double counting = 19192.52295858 -19048.15381357
entropy T*S EENTRO = 0.04446818
eigenvalues EBANDS = -2188.23371804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92337355 eV
energy without entropy = -382.96784173 energy(sigma->0) = -382.93819628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1593561E-02 (-0.6411574E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1624899 magnetization
Broyden mixing:
rms(total) = 0.26152E-01 rms(broyden)= 0.25986E-01
rms(prec ) = 0.31987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
3.0144 2.5678 1.1976 1.1976 0.9512 0.9512 0.9163 0.9163 0.3095 0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22072.10821253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81316247
PAW double counting = 19185.46687403 -19041.08859460
entropy T*S EENTRO = 0.04553964
eigenvalues EBANDS = -2182.00538055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92496712 eV
energy without entropy = -382.97050676 energy(sigma->0) = -382.94014700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8074703E-02 (-0.9604864E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1615496 magnetization
Broyden mixing:
rms(total) = 0.11042E-01 rms(broyden)= 0.10940E-01
rms(prec ) = 0.16732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
3.7433 2.5270 1.7533 0.9782 0.9782 1.2219 1.1883 0.9079 0.9079 0.3148
0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22078.02895841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86876379
PAW double counting = 19177.07128516 -19032.69262839
entropy T*S EENTRO = 0.04655001
eigenvalues EBANDS = -2176.14969840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93304182 eV
energy without entropy = -382.97959183 energy(sigma->0) = -382.94855849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1472967E-01 (-0.5131126E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1612078 magnetization
Broyden mixing:
rms(total) = 0.12882E-01 rms(broyden)= 0.12843E-01
rms(prec ) = 0.15429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
3.9604 2.5163 1.9063 1.2734 0.9776 0.9776 1.0226 0.9196 0.9196 0.7125
0.3216 0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22088.52708600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94621708
PAW double counting = 19156.13772363 -19011.75307911
entropy T*S EENTRO = 0.04975021
eigenvalues EBANDS = -2165.75294171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94777149 eV
energy without entropy = -382.99752169 energy(sigma->0) = -382.96435489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4748593E-02 (-0.2905117E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1612831 magnetization
Broyden mixing:
rms(total) = 0.10535E-01 rms(broyden)= 0.10524E-01
rms(prec ) = 0.12898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
4.1296 2.5270 2.0298 0.9862 0.9862 1.1222 1.1222 0.9471 0.8666 0.6348
0.6348 0.3171 0.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22090.78742919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95462377
PAW double counting = 19155.83773296 -19011.45232095
entropy T*S EENTRO = 0.05177500
eigenvalues EBANDS = -2163.50854609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95252008 eV
energy without entropy = -383.00429508 energy(sigma->0) = -382.96977841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.2121903E-02 (-0.5543103E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1612862 magnetization
Broyden mixing:
rms(total) = 0.10095E-01 rms(broyden)= 0.10091E-01
rms(prec ) = 0.12295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
4.2288 2.5999 2.3055 1.1141 1.1141 0.9683 0.9683 1.1777 1.0459 1.0459
0.7766 0.7766 0.3193 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22091.83916253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95657338
PAW double counting = 19155.78789530 -19011.40150514
entropy T*S EENTRO = 0.05250761
eigenvalues EBANDS = -2162.46259502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95464198 eV
energy without entropy = -383.00714959 energy(sigma->0) = -382.97214452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4994818E-02 (-0.1139649E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1611940 magnetization
Broyden mixing:
rms(total) = 0.80150E-02 rms(broyden)= 0.80073E-02
rms(prec ) = 0.94923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
4.9362 2.5446 2.3665 1.2593 1.2593 1.2525 1.0879 1.0879 0.8938 0.8938
1.0190 0.7462 0.7462 0.3190 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22093.50909371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95694629
PAW double counting = 19160.07606672 -19015.69015458
entropy T*S EENTRO = 0.05267342
eigenvalues EBANDS = -2160.79771936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95963680 eV
energy without entropy = -383.01231022 energy(sigma->0) = -382.97719461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3375085E-02 (-0.7742837E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1614202 magnetization
Broyden mixing:
rms(total) = 0.50473E-02 rms(broyden)= 0.50393E-02
rms(prec ) = 0.61232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4172
5.3926 2.7280 2.3918 1.3790 1.3790 1.3225 1.1781 1.1781 0.9319 0.9319
0.9164 0.9164 0.7142 0.7142 0.3191 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22095.30662257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96218019
PAW double counting = 19159.07324022 -19014.68502094
entropy T*S EENTRO = 0.05253595
eigenvalues EBANDS = -2159.01096915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96301188 eV
energy without entropy = -383.01554783 energy(sigma->0) = -382.98052387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3693482E-02 (-0.4725113E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1612343 magnetization
Broyden mixing:
rms(total) = 0.40872E-02 rms(broyden)= 0.40691E-02
rms(prec ) = 0.51412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
5.9728 2.9276 2.3895 1.6691 1.2631 1.2631 1.1623 1.1623 0.9103 0.9103
0.9287 0.9287 0.8572 0.7349 0.7349 0.3191 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22096.41672909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96308453
PAW double counting = 19159.47885710 -19015.09105063
entropy T*S EENTRO = 0.05284984
eigenvalues EBANDS = -2157.90536153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96670537 eV
energy without entropy = -383.01955520 energy(sigma->0) = -382.98432198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.4180004E-02 (-0.8528720E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1610254 magnetization
Broyden mixing:
rms(total) = 0.46142E-02 rms(broyden)= 0.45969E-02
rms(prec ) = 0.51352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
6.5158 3.1579 2.4133 1.3801 1.3801 1.3920 1.3920 1.3376 1.1051 1.1051
0.9025 0.9025 0.8225 0.8225 0.5843 0.5843 0.2827 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22097.42321666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96037895
PAW double counting = 19162.66263704 -19018.27456382
entropy T*S EENTRO = 0.05233506
eigenvalues EBANDS = -2156.90010036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97088537 eV
energy without entropy = -383.02322043 energy(sigma->0) = -382.98833039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1590707E-02 (-0.2590840E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1608792 magnetization
Broyden mixing:
rms(total) = 0.22428E-02 rms(broyden)= 0.22329E-02
rms(prec ) = 0.26727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
7.0677 3.3094 2.2393 2.2393 1.3397 1.3397 1.1401 1.1401 1.1500 1.1500
0.9700 0.9700 0.8615 0.8615 0.7142 0.6036 0.6036 0.2827 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22097.83018373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96047860
PAW double counting = 19162.77093435 -19018.38293530
entropy T*S EENTRO = 0.05272594
eigenvalues EBANDS = -2156.49514035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97247608 eV
energy without entropy = -383.02520202 energy(sigma->0) = -382.99005139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1892342E-02 (-0.1265770E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1609623 magnetization
Broyden mixing:
rms(total) = 0.27295E-02 rms(broyden)= 0.27200E-02
rms(prec ) = 0.31520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
7.3741 3.5038 2.3175 2.3175 1.3479 1.3479 1.4210 1.4210 1.1338 1.1338
0.9291 0.9291 0.9581 0.9086 0.9086 0.2827 0.3191 0.6910 0.6137 0.6137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22098.11042563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95550104
PAW double counting = 19163.13387438 -19018.74480543
entropy T*S EENTRO = 0.05238128
eigenvalues EBANDS = -2156.21253848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97436842 eV
energy without entropy = -383.02674970 energy(sigma->0) = -382.99182885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1173865E-02 (-0.9366249E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1611239 magnetization
Broyden mixing:
rms(total) = 0.12040E-02 rms(broyden)= 0.12012E-02
rms(prec ) = 0.13988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5691
7.7224 4.0887 2.5632 2.5632 1.7413 1.3307 1.3307 1.2727 1.2727 0.9802
0.9802 1.0275 1.0275 0.9165 0.9165 0.2827 0.3191 0.7281 0.6484 0.6484
0.5912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22098.17572597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95228484
PAW double counting = 19162.88534543 -19018.49580088
entropy T*S EENTRO = 0.05251973
eigenvalues EBANDS = -2156.14580985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97554229 eV
energy without entropy = -383.02806201 energy(sigma->0) = -382.99304886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.6707286E-03 (-0.6761042E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1610624 magnetization
Broyden mixing:
rms(total) = 0.14028E-02 rms(broyden)= 0.13958E-02
rms(prec ) = 0.15472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
8.0382 4.2939 2.5466 2.5466 1.3585 1.3585 1.1817 1.1817 1.2559 1.2559
1.2339 1.1003 1.1003 0.8918 0.8918 0.7920 0.7920 0.2827 0.3191 0.7029
0.5698 0.5698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22098.26808430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95216751
PAW double counting = 19163.14633174 -19018.75700256
entropy T*S EENTRO = 0.05268485
eigenvalues EBANDS = -2156.05395468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97621301 eV
energy without entropy = -383.02889787 energy(sigma->0) = -382.99377463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1624342E-03 (-0.2987041E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1609817 magnetization
Broyden mixing:
rms(total) = 0.71222E-03 rms(broyden)= 0.70789E-03
rms(prec ) = 0.82179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6095
8.2844 4.7964 2.6426 2.6426 1.8702 1.3415 1.3415 1.5103 1.5103 1.2112
0.9760 0.9760 0.9482 0.9482 0.9742 0.8844 0.8844 0.7646 0.7646 0.2827
0.3191 0.5723 0.5723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22098.33683341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95205602
PAW double counting = 19163.57575952 -19019.18655976
entropy T*S EENTRO = 0.05255932
eigenvalues EBANDS = -2155.98500156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97637545 eV
energy without entropy = -383.02893477 energy(sigma->0) = -382.99389522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2746292E-03 (-0.2015237E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1609174 magnetization
Broyden mixing:
rms(total) = 0.59515E-03 rms(broyden)= 0.59402E-03
rms(prec ) = 0.63976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5749
8.3280 4.8674 2.6143 2.6143 1.3498 1.3498 1.7220 1.7220 1.4113 1.0084
1.0084 1.1278 1.1278 0.8915 0.8915 0.8320 0.8320 0.8561 0.7471 0.7471
0.2827 0.3191 0.5734 0.5734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22098.36383700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95181060
PAW double counting = 19163.39612297 -19019.00701936
entropy T*S EENTRO = 0.05261035
eigenvalues EBANDS = -2155.95798205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97665008 eV
energy without entropy = -383.02926043 energy(sigma->0) = -382.99418686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1585978E-04 (-0.2934028E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1609093 magnetization
Broyden mixing:
rms(total) = 0.42310E-03 rms(broyden)= 0.42245E-03
rms(prec ) = 0.46402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5634
8.3910 4.8632 2.5820 2.5820 1.9360 1.9360 1.3531 1.3531 1.0761 1.0761
1.2538 1.1052 1.1052 0.9024 0.9024 0.8894 0.8894 0.8093 0.8093 0.7526
0.7526 0.2827 0.3191 0.5808 0.5808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22098.36744138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95178526
PAW double counting = 19163.20410116 -19018.81502117
entropy T*S EENTRO = 0.05263453
eigenvalues EBANDS = -2155.95436876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97666594 eV
energy without entropy = -383.02930047 energy(sigma->0) = -382.99421078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4532915E-04 (-0.2464282E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1609567 magnetization
Broyden mixing:
rms(total) = 0.18992E-03 rms(broyden)= 0.18959E-03
rms(prec ) = 0.23243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5819
8.5323 5.1859 2.6950 2.6950 1.3512 1.3512 1.6067 1.6067 1.4496 1.4496
1.0934 1.0934 1.3474 0.9681 0.9681 0.9520 0.9520 0.2827 0.3191 0.8224
0.8224 0.8394 0.8394 0.7514 0.5778 0.5778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22098.37547286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95155547
PAW double counting = 19162.95120668 -19018.56210349
entropy T*S EENTRO = 0.05262843
eigenvalues EBANDS = -2155.94616992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97671127 eV
energy without entropy = -383.02933970 energy(sigma->0) = -382.99425408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6519328E-04 (-0.2193993E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1609601 magnetization
Broyden mixing:
rms(total) = 0.15160E-03 rms(broyden)= 0.15116E-03
rms(prec ) = 0.17624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6209
8.6485 5.4666 3.3144 2.5055 1.8449 1.8449 1.8152 1.8152 1.3514 1.3514
1.1034 1.1034 1.0781 1.0781 0.9166 0.9166 0.2827 0.3191 0.8716 0.8716
0.8473 0.8473 0.8968 0.7581 0.7581 0.5780 0.5780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22098.38572625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95157033
PAW double counting = 19162.76636757 -19018.37728491
entropy T*S EENTRO = 0.05262398
eigenvalues EBANDS = -2155.93597161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97677646 eV
energy without entropy = -383.02940044 energy(sigma->0) = -382.99431779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3489476E-04 (-0.1344582E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1609671 magnetization
Broyden mixing:
rms(total) = 0.10243E-03 rms(broyden)= 0.10233E-03
rms(prec ) = 0.11608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6415
8.8423 5.8846 3.5877 2.4852 2.4852 2.0509 1.3543 1.3543 1.4771 1.4771
1.1057 1.1057 1.1085 1.1085 0.9440 0.9440 0.9318 0.9318 0.2827 0.3191
1.0145 0.8109 0.8109 0.8181 0.7861 0.7861 0.5780 0.5780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22098.39545352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95158917
PAW double counting = 19162.71458489 -19018.32547781
entropy T*S EENTRO = 0.05262547
eigenvalues EBANDS = -2155.92632398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97681135 eV
energy without entropy = -383.02943682 energy(sigma->0) = -382.99435318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1322041E-04 (-0.6051771E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1609659 magnetization
Broyden mixing:
rms(total) = 0.14049E-03 rms(broyden)= 0.14024E-03
rms(prec ) = 0.15483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6495
8.8517 6.0169 3.8808 2.4282 2.4282 1.3540 1.3540 1.6929 1.6929 1.6283
1.6283 1.1597 1.1597 0.9173 0.9173 1.1034 1.0168 1.0168 0.2827 0.3191
0.8576 0.8576 0.8844 0.8844 0.7760 0.7760 0.7944 0.5780 0.5780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22098.40392554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95164410
PAW double counting = 19162.77315639 -19018.38406250
entropy T*S EENTRO = 0.05261673
eigenvalues EBANDS = -2155.91789818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97682457 eV
energy without entropy = -383.02944131 energy(sigma->0) = -382.99436349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9445426E-05 (-0.5511175E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1609659 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15763.70993882
-Hartree energ DENC = -22098.40412170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95176832
PAW double counting = 19162.81651817 -19018.42741601
entropy T*S EENTRO = 0.05263067
eigenvalues EBANDS = -2155.91785789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97683402 eV
energy without entropy = -383.02946469 energy(sigma->0) = -382.99437758
--------------------------------------------------------------------------------------------------------
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 -57.6291 2 -57.5603 3 -57.7315 4 -57.6664 5 -57.3609
6 -58.0236 7 -93.2156 8 -93.3189 9 -93.3519 10 -93.0840
11 -93.0361 12 -93.0976 13 -93.5731 14 -93.2744 15 -93.0599
16 -93.0703 17 -79.5091 18 -79.9724 19 -80.4037 20 -80.0965
21 -79.4515 22 -79.8846 23 -80.4818 24 -80.2645 25 -72.2655
26 -72.4398 27 -72.5871 28 -72.1013 29 -72.4063 30 -72.5514
31 -41.7483 32 -41.6919 33 -43.5563 34 -41.3735 35 -41.3172
36 -41.3942 37 -41.6921 38 -41.7952 39 -41.7617 40 -44.7586
41 -44.5447 42 -40.1088 43 -40.0083 44 -40.0778 45 -40.0796
46 -39.9890 47 -40.0675 48 -43.1416 49 -43.1598 50 -43.2737
51 -43.2891 52 -41.8064 53 -41.7022 54 -43.5891 55 -41.6832
56 -41.4672 57 -41.5388 58 -41.8053 59 -41.8606 60 -41.8004
61 -44.7940 62 -44.7028 63 -40.0609 64 -39.9880 65 -40.1057
66 -40.0512 67 -40.0666 68 -40.0598 69 -43.1208 70 -43.0927
71 -43.2829 72 -43.2968
E-fermi : -5.4332 XC(G=0): -1.0304 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0451 2.00000
2 -24.9365 2.00000
3 -24.4822 2.00000
4 -24.4184 2.00000
5 -24.2541 2.00000
6 -24.2135 2.00000
7 -23.7273 2.00000
8 -23.6858 2.00000
9 -20.7674 2.00000
10 -20.7610 2.00000
11 -20.5815 2.00000
12 -20.5524 2.00000
13 -19.8172 2.00000
14 -19.7529 2.00000
15 -17.5497 2.00000
16 -17.2852 2.00000
17 -16.9939 2.00000
18 -16.7205 2.00000
19 -16.4695 2.00000
20 -16.3136 2.00000
21 -13.7819 2.00000
22 -13.6991 2.00000
23 -13.4277 2.00000
24 -13.3548 2.00000
25 -13.0497 2.00000
26 -12.9660 2.00000
27 -12.5182 2.00000
28 -12.4401 2.00000
29 -12.3943 2.00000
30 -12.3864 2.00000
31 -11.8188 2.00000
32 -11.7772 2.00000
33 -11.6852 2.00000
34 -11.6803 2.00000
35 -11.5523 2.00000
36 -11.4962 2.00000
37 -10.7096 2.00000
38 -10.6903 2.00000
39 -10.4217 2.00000
40 -10.3002 2.00000
41 -10.1293 2.00000
42 -10.0230 2.00000
43 -9.8850 2.00000
44 -9.8778 2.00000
45 -9.8381 2.00000
46 -9.8029 2.00000
47 -9.7442 2.00000
48 -9.6170 2.00000
49 -9.5172 2.00000
50 -9.4769 2.00000
51 -9.4298 2.00000
52 -9.3796 2.00000
53 -9.2759 2.00000
54 -9.2136 2.00000
55 -9.1542 2.00000
56 -9.0466 2.00000
57 -8.8650 2.00000
58 -8.8360 2.00000
59 -8.7190 2.00000
60 -8.6685 2.00000
61 -8.6098 2.00000
62 -8.4757 2.00000
63 -8.3107 2.00000
64 -8.2671 2.00000
65 -8.2103 2.00000
66 -8.1921 2.00000
67 -8.0283 2.00000
68 -7.9339 2.00000
69 -7.8260 2.00000
70 -7.7877 2.00000
71 -7.7000 2.00000
72 -7.6272 2.00000
73 -7.4610 2.00000
74 -7.3885 2.00000
75 -7.3243 2.00000
76 -7.2880 2.00000
77 -7.2478 2.00000
78 -7.1627 2.00000
79 -7.0801 2.00000
80 -7.0687 2.00000
81 -6.8639 2.00000
82 -6.8228 2.00000
83 -6.7473 2.00000
84 -6.4880 2.00000
85 -6.3373 2.00000
86 -6.2494 2.00000
87 -6.0763 2.00005
88 -5.9323 2.00236
89 -5.6568 2.06684
90 -5.6530 2.06518
91 -5.5959 1.98677
92 -5.5623 1.87879
93 -0.9293 -0.00000
94 -0.6658 -0.00000
95 -0.5483 -0.00000
96 -0.5006 -0.00000
97 -0.3324 -0.00000
98 -0.2663 -0.00000
99 -0.0870 0.00000
100 -0.0116 0.00000
101 0.0819 0.00000
102 0.1917 0.00000
103 0.2127 0.00000
104 0.2471 0.00000
105 0.2856 0.00000
106 0.3447 0.00000
107 0.3961 0.00000
108 0.4333 0.00000
109 0.4870 0.00000
110 0.5239 0.00000
111 0.5388 0.00000
112 0.5724 0.00000
113 0.6213 0.00000
114 0.6695 0.00000
115 0.7046 0.00000
116 0.7244 0.00000
117 0.7329 0.00000
118 0.8052 0.00000
119 0.8269 0.00000
120 0.8542 0.00000
121 0.8617 0.00000
122 0.8876 0.00000
123 0.8968 0.00000
124 0.9422 0.00000
125 0.9855 0.00000
126 1.0349 0.00000
127 1.0493 0.00000
128 1.0624 0.00000
129 1.0876 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
10.183 13.541 0.000 -0.003 -0.001 -0.001 0.011 0.005
13.541 18.005 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.450 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.442 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.001 8.450 0.004 -0.005 -18.670 -0.008 0.009
0.011 0.014 0.004 8.442 0.002 -0.008 -18.654 -0.004
0.005 0.006 -0.005 0.002 8.442 0.009 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.299 -3.099 0.033 -0.195 -0.113 0.005 -0.030 -0.018
-3.099 1.342 -0.024 0.157 0.086 -0.003 0.017 0.010
0.033 -0.024 1.594 -0.005 0.007 0.138 0.004 -0.005
-0.195 0.157 -0.005 1.602 -0.006 0.004 0.129 0.002
-0.113 0.086 0.007 -0.006 1.604 -0.005 0.002 0.129
0.005 -0.003 0.138 0.004 -0.005 0.012 0.001 -0.001
-0.030 0.017 0.004 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.005 0.002 0.129 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3092.81617 5830.31224 6840.56918 1245.77170 1101.82445 -1026.18556
Hartree 5139.27614 7868.17603 9090.95239 1026.43403 937.64989 -978.13329
E(xc) -724.85718 -724.33549 -724.96641 0.60925 0.41166 0.03596
Local -10211.25623-15662.30276-17936.71950 -2230.06051 -2025.28506 2016.89635
n-local -62.94360 -64.20592 -65.99984 0.72590 0.59779 0.56938
augment 10.03015 9.36692 11.79591 -2.21170 -0.60579 -0.49090
Kinetic 2737.71560 2724.11183 2761.54035 -45.03560 -15.98679 -11.84314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4562136 -6.1144078 -10.0651735 -3.7669230 -1.3938538 0.8487937
in kB -1.1493332 -1.0884851 -1.7917992 -0.6705865 -0.2481334 0.1511020
external PRESSURE = -1.3432058 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
-----------------------------------------------------------------------------------------------
0.102E+03 -.158E+02 0.115E+03 -.101E+03 0.154E+02 -.112E+03 -.161E+01 0.421E+00 -.345E+01 -.116E-03 -.941E-04 0.774E-04
-.165E+02 0.130E+03 -.838E+02 0.148E+02 -.128E+03 0.830E+02 0.171E+01 -.247E+01 0.772E+00 -.157E-03 -.528E-05 0.843E-04
-.247E+02 -.979E+01 0.522E+02 0.223E+02 0.122E+02 -.520E+02 0.300E+01 -.284E+01 -.256E+00 -.227E-03 -.744E-04 0.114E-03
-.759E+02 -.410E+01 0.130E+03 0.748E+02 0.263E+01 -.126E+03 0.121E+01 0.144E+01 -.334E+01 -.165E-03 -.885E-04 0.141E-03
0.549E+02 0.694E+02 -.813E+02 -.515E+02 -.700E+02 0.810E+02 -.377E+01 0.555E+00 0.404E+00 -.163E-03 -.399E-04 0.115E-03
0.113E+03 0.982E+02 0.791E+02 -.110E+03 -.981E+02 -.783E+02 -.298E+01 -.199E+00 -.828E+00 -.713E-04 0.128E-03 0.135E-03
0.214E+02 0.223E+02 -.540E+01 -.177E+02 -.224E+02 0.540E+01 -.367E+01 0.951E-01 0.566E-02 -.147E-04 -.994E-05 0.141E-03
0.327E+02 -.401E+02 0.575E+02 -.303E+02 0.360E+02 -.588E+02 -.254E+01 0.428E+01 0.127E+01 -.139E-03 -.109E-03 0.140E-03
0.180E+03 -.127E+03 -.134E+02 -.182E+03 0.129E+03 0.139E+02 0.224E+01 -.203E+01 -.578E+00 -.314E-03 -.411E-03 0.113E-03
0.957E+02 0.766E+02 -.135E+03 -.961E+02 -.775E+02 0.137E+03 0.403E+00 0.883E+00 -.224E+01 0.246E-03 0.725E-04 -.289E-03
0.670E+02 0.185E+03 -.170E+02 -.665E+02 -.187E+03 0.163E+02 -.554E+00 0.239E+01 0.690E+00 -.117E-03 0.311E-03 -.169E-03
-.251E+02 0.395E+02 0.116E+02 0.219E+02 -.428E+02 -.107E+02 0.368E+01 0.319E+01 -.991E+00 -.222E-03 -.287E-03 0.181E-03
0.625E+01 0.584E+02 0.810E+02 -.865E+01 -.564E+02 -.820E+02 0.240E+01 -.200E+01 0.940E+00 -.141E-03 0.147E-03 0.221E-03
-.240E+03 0.955E+01 -.190E+02 0.243E+03 -.940E+01 0.199E+02 -.358E+01 -.152E+00 -.904E+00 0.182E-03 -.248E-03 0.460E-03
-.195E+02 -.799E+02 -.134E+03 0.184E+02 0.803E+02 0.136E+03 0.762E+00 -.541E+00 -.242E+01 0.209E-03 0.765E-04 0.374E-03
-.140E+02 -.186E+03 0.189E+02 0.134E+02 0.187E+03 -.200E+02 0.651E+00 -.147E+01 0.756E+00 -.342E-03 0.208E-03 0.116E-02
0.122E+03 -.187E+03 -.282E+03 -.147E+03 0.186E+03 0.310E+03 0.250E+02 0.151E+01 -.287E+02 -.179E-03 -.215E-03 0.149E-03
0.155E+03 -.181E+01 0.456E+02 -.154E+03 -.819E+01 -.566E+02 -.115E+01 0.100E+02 0.110E+02 -.450E-03 -.319E-03 0.200E-03
0.824E+01 -.260E+03 -.172E+03 -.366E+02 0.251E+03 0.190E+03 0.282E+02 0.874E+01 -.181E+02 -.143E-03 -.177E-03 0.151E-03
0.101E+03 -.244E+03 0.250E+03 -.136E+03 0.257E+03 -.258E+03 0.348E+02 -.117E+02 0.849E+01 -.239E-03 -.246E-03 0.158E-03
-.247E+03 0.150E+03 -.257E+03 0.265E+03 -.133E+03 0.286E+03 -.180E+02 -.172E+02 -.295E+02 -.208E-03 0.771E-04 0.165E-03
-.117E+03 -.625E+02 0.235E+02 0.104E+03 0.739E+02 -.300E+02 0.126E+02 -.114E+02 0.651E+01 -.153E-03 -.520E-03 0.493E-03
-.106E+03 0.265E+03 -.137E+03 0.111E+03 -.240E+03 0.162E+03 -.483E+01 -.246E+02 -.251E+02 -.203E-03 0.303E-03 0.139E-03
-.211E+03 0.189E+03 0.208E+03 0.244E+03 -.199E+03 -.194E+03 -.334E+02 0.103E+02 -.142E+02 -.253E-03 0.166E-03 0.180E-03
0.135E+03 0.648E+02 -.551E+02 -.135E+03 -.664E+02 0.558E+02 -.343E+00 0.156E+01 -.673E+00 -.109E-03 -.890E-04 -.265E-03
0.109E+03 0.134E+03 0.161E+03 -.107E+03 -.150E+03 -.158E+03 -.240E+01 0.153E+02 -.256E+01 -.493E-04 -.278E-04 0.282E-03
0.213E+03 -.299E+02 -.702E+02 -.213E+03 0.203E+02 0.796E+02 -.264E+00 0.963E+01 -.936E+01 0.404E-03 -.141E-03 -.187E-03
-.119E+03 -.104E+03 -.427E+02 0.119E+03 0.105E+03 0.427E+02 -.487E+00 -.796E+00 0.217E+00 0.128E-03 -.216E-03 0.101E-02
-.879E+02 -.137E+03 0.180E+03 0.800E+02 0.150E+03 -.180E+03 0.795E+01 -.137E+02 -.687E-01 0.152E-03 -.537E-03 0.267E-03
-.178E+03 -.961E+02 -.126E+03 0.168E+03 0.999E+02 0.137E+03 0.102E+02 -.376E+01 -.106E+02 -.639E-04 -.380E-04 0.924E-04
0.233E+02 0.433E+02 0.691E+02 -.233E+02 -.471E+02 -.727E+02 0.117E+00 0.384E+01 0.360E+01 -.380E-04 -.905E-05 0.170E-04
0.681E+02 -.540E+02 0.447E+02 -.719E+02 0.575E+02 -.463E+02 0.359E+01 -.353E+01 0.162E+01 -.161E-04 -.440E-04 0.160E-04
-.367E+02 -.854E+02 -.299E+02 0.425E+02 0.908E+02 0.284E+02 -.579E+01 -.539E+01 0.143E+01 -.691E-04 -.807E-04 0.313E-04
0.490E+01 0.733E+02 0.255E+02 -.538E+01 -.774E+02 -.290E+02 0.484E+00 0.404E+01 0.350E+01 -.493E-04 0.138E-04 0.329E-04
0.139E+02 0.448E+02 -.732E+02 -.157E+02 -.466E+02 0.779E+02 0.184E+01 0.179E+01 -.474E+01 -.381E-04 0.118E-05 0.603E-05
-.499E+02 0.167E+02 -.334E+02 0.551E+02 -.157E+02 0.341E+02 -.522E+01 -.102E+01 -.656E+00 -.544E-04 -.418E-05 0.253E-04
-.483E+02 -.356E+02 0.780E+01 0.532E+02 0.380E+02 -.774E+01 -.494E+01 -.212E+01 -.104E+00 -.122E-03 -.454E-04 0.419E-04
0.607E+01 0.314E+02 0.679E+02 -.633E+01 -.345E+02 -.723E+02 0.220E-01 0.320E+01 0.426E+01 -.591E-04 0.565E-05 0.394E-04
0.289E+00 0.289E+02 -.460E+02 -.425E+00 -.323E+02 0.507E+02 -.124E+00 0.339E+01 -.444E+01 -.449E-04 0.922E-05 0.447E-05
-.696E+02 -.932E+02 -.372E+02 0.760E+02 0.984E+02 0.387E+02 -.642E+01 -.510E+01 -.146E+01 -.584E-04 -.445E-04 0.285E-04
-.704E+02 -.489E+02 0.722E+02 0.777E+02 0.504E+02 -.759E+02 -.726E+01 -.152E+01 0.374E+01 -.489E-04 -.435E-04 0.221E-04
0.311E+02 -.470E+02 -.380E+02 -.314E+02 0.489E+02 0.404E+02 0.309E+00 -.192E+01 -.241E+01 -.169E-04 -.929E-04 -.125E-04
0.532E+02 -.356E+02 0.374E+02 -.548E+02 0.367E+02 -.398E+02 0.158E+01 -.111E+01 0.242E+01 -.906E-05 -.969E-04 0.380E-04
0.333E+02 0.508E+02 -.234E+02 -.341E+02 -.538E+02 0.236E+02 0.819E+00 0.299E+01 -.286E+00 0.749E-04 0.682E-04 -.560E-04
0.328E+01 -.314E+01 -.555E+02 -.184E+01 0.414E+01 0.581E+02 -.144E+01 -.989E+00 -.256E+01 0.267E-04 -.139E-04 -.707E-04
-.173E+02 0.500E+02 -.142E+02 0.202E+02 -.509E+02 0.150E+02 -.285E+01 0.909E+00 -.782E+00 -.955E-04 0.541E-04 -.236E-04
0.405E+02 0.567E+02 -.519E+01 -.426E+02 -.590E+02 0.582E+01 0.205E+01 0.225E+01 -.632E+00 0.557E-04 0.113E-03 -.244E-04
-.335E+02 -.106E+02 0.611E+02 0.392E+02 0.139E+02 -.641E+02 -.565E+01 -.332E+01 0.299E+01 -.182E-03 -.876E-04 0.119E-03
0.846E+02 0.138E+01 0.623E+02 -.906E+02 0.392E-01 -.659E+02 0.603E+01 -.142E+01 0.364E+01 0.161E-03 -.239E-04 0.143E-03
0.345E+02 -.776E+02 -.371E+02 -.346E+02 0.843E+02 0.397E+02 0.628E-01 -.674E+01 -.262E+01 0.549E-04 -.799E-04 -.510E-04
0.845E+02 0.421E+01 0.469E+02 -.894E+02 -.509E+01 -.521E+02 0.487E+01 0.885E+00 0.524E+01 0.943E-04 -.442E-05 0.228E-05
0.164E+02 -.339E+02 0.697E+02 -.191E+02 0.369E+02 -.730E+02 0.272E+01 -.304E+01 0.329E+01 -.352E-04 -.400E-04 0.344E-04
-.851E+02 -.437E+01 0.448E+02 0.901E+02 0.488E+01 -.463E+02 -.506E+01 -.515E+00 0.143E+01 -.686E-04 -.257E-04 0.350E-04
-.325E+02 0.103E+03 -.194E+02 0.321E+02 -.111E+03 0.174E+02 0.437E+00 0.785E+01 0.203E+01 -.311E-04 0.780E-04 0.393E-04
0.312E+02 -.825E+01 0.337E+02 -.343E+02 0.118E+02 -.380E+02 0.293E+01 -.329E+01 0.378E+01 -.266E-04 -.408E-04 0.653E-04
0.899E+01 -.956E+01 -.768E+02 -.940E+01 0.120E+02 0.818E+02 0.522E+00 -.255E+01 -.479E+01 -.383E-04 -.333E-04 -.109E-04
0.439E+02 0.656E+02 -.195E+02 -.468E+02 -.708E+02 0.198E+02 0.303E+01 0.461E+01 -.623E-01 -.292E-05 0.536E-04 0.257E-04
0.364E+02 0.779E+02 0.169E+02 -.378E+02 -.831E+02 -.173E+02 0.142E+01 0.518E+01 0.337E+00 -.324E-04 0.359E-05 0.214E-04
0.351E+02 -.598E+01 0.695E+02 -.366E+02 0.830E+01 -.741E+02 0.142E+01 -.233E+01 0.460E+01 -.392E-04 0.433E-04 -.109E-04
0.565E+02 0.622E+01 -.217E+02 -.595E+02 -.401E+01 0.256E+02 0.304E+01 -.221E+01 -.386E+01 -.459E-04 0.432E-04 0.548E-04
-.228E+02 0.128E+03 -.134E+02 0.236E+02 -.136E+03 0.133E+02 -.775E+00 0.826E+01 0.870E-01 -.284E-04 0.586E-04 0.321E-04
0.151E+02 0.311E+02 0.111E+03 -.183E+02 -.319E+02 -.119E+03 0.318E+01 0.825E+00 0.764E+01 -.717E-04 0.103E-04 -.819E-04
-.586E+02 0.208E+02 -.401E+02 0.600E+02 -.221E+02 0.426E+02 -.136E+01 0.125E+01 -.249E+01 0.862E-05 -.708E-05 0.514E-04
-.710E+02 0.133E+01 0.336E+02 0.730E+02 -.135E+01 -.360E+02 -.197E+01 0.428E-02 0.237E+01 0.610E-04 -.847E-04 0.933E-04
0.112E+02 -.526E+02 -.265E+02 -.128E+02 0.552E+02 0.268E+02 0.170E+01 -.253E+01 -.258E+00 0.672E-05 -.592E-05 0.629E-04
0.199E+00 0.129E+02 -.525E+02 -.121E+01 -.150E+02 0.544E+02 0.105E+01 0.219E+01 -.192E+01 0.570E-05 0.117E-04 0.172E-04
0.253E+02 -.381E+02 0.173E+01 -.283E+02 0.381E+02 -.150E+01 0.297E+01 0.978E-02 -.210E+00 -.164E-03 0.724E-05 0.159E-03
-.229E+02 -.656E+02 0.833E+00 0.240E+02 0.684E+02 -.289E+00 -.102E+01 -.286E+01 -.515E+00 0.510E-05 0.101E-03 0.179E-03
0.176E+02 0.311E+02 0.667E+02 -.210E+02 -.363E+02 -.698E+02 0.347E+01 0.530E+01 0.321E+01 -.265E-03 -.419E-03 -.223E-03
-.898E+02 -.257E+02 0.535E+02 0.963E+02 0.262E+02 -.560E+02 -.658E+01 -.570E+00 0.260E+01 0.473E-03 -.142E-05 -.167E-03
-.794E+02 0.415E+02 -.381E+02 0.841E+02 -.469E+02 0.402E+02 -.454E+01 0.531E+01 -.202E+01 -.505E-04 0.649E-04 -.800E-05
-.680E+02 -.735E+02 0.138E+02 0.718E+02 0.793E+02 -.167E+02 -.360E+01 -.565E+01 0.284E+01 -.396E-04 -.746E-04 0.772E-04
-----------------------------------------------------------------------------------------------
-.402E+02 0.200E+02 0.931E+02 -.853E-13 -.853E-13 0.139E-12 0.402E+02 -.200E+02 -.931E+02 -.373E-02 -.306E-02 0.661E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.87008 10.51329 6.35385 -0.172989 0.050144 -0.011749
11.24887 8.33360 8.54973 -0.005935 0.004763 -0.005429
13.93359 10.30429 6.17584 0.630428 -0.411710 -0.091954
17.38822 7.14129 4.62492 0.047165 -0.027475 -0.042244
15.54769 7.88506 6.96296 -0.415869 -0.046175 0.111610
15.08268 5.14696 4.00185 0.002619 -0.000161 0.001035
10.29818 9.85292 8.01873 0.025312 -0.014261 0.009614
12.49147 11.40264 6.28092 -0.103559 0.198511 -0.067080
7.14176 9.52413 8.35875 -0.005549 0.032415 -0.010787
5.47150 7.86493 10.20826 0.008656 -0.029192 0.015894
7.02086 6.55005 7.87004 0.004947 -0.020096 0.011272
17.26768 7.79030 6.38704 0.525736 -0.085153 -0.089190
16.91010 5.35918 4.35680 -0.002286 0.006939 -0.012134
19.23640 10.20614 6.88541 -0.147132 0.001116 -0.058924
18.97041 12.38632 8.94782 -0.322478 -0.139351 -0.135039
18.05344 12.90400 6.11135 0.025274 -0.013231 -0.335523
10.39795 11.05696 9.14731 -0.011357 0.009984 0.009276
8.71080 9.41064 7.89982 0.027875 -0.007348 -0.004540
12.57471 12.24440 7.72217 -0.178997 0.209948 0.163664
12.52561 12.39088 4.95983 -0.286924 0.431130 -0.258144
18.12598 6.82494 7.40290 0.474937 -0.176665 0.107604
17.91634 9.31008 6.45287 0.065085 0.000023 0.049984
17.36867 4.58559 5.77008 -0.000411 0.009912 -0.005567
17.80048 4.62076 3.15773 0.012356 -0.001332 -0.005752
6.55317 7.95049 8.83058 -0.011245 -0.011093 -0.001630
7.05753 6.79652 6.16607 -0.002445 0.000866 -0.000040
4.04555 8.83023 10.10107 0.004471 -0.001342 -0.002545
18.76764 11.82832 7.28812 0.115445 -0.022337 0.251270
18.38548 12.51970 4.46015 0.007803 -0.063286 0.004529
20.55083 12.78016 9.49144 -0.037113 0.016224 0.041307
10.85745 9.70468 5.60231 0.042045 0.048440 0.007032
10.12239 11.25466 6.02322 -0.135022 -0.017253 -0.011438
11.11052 11.70129 8.95163 -0.000397 -0.003191 0.003635
11.14872 7.51322 7.82262 0.001558 -0.000369 0.001811
10.86897 7.97199 9.51726 -0.001334 0.000866 0.001071
12.32048 8.55275 8.67449 -0.009113 0.000553 -0.005893
14.93577 10.75983 6.19027 -0.100397 0.326643 -0.034957
13.92244 9.64110 5.29663 -0.236647 0.142305 -0.092284
13.93961 9.64563 7.04361 -0.260431 0.003656 0.230160
13.33263 12.83047 7.86949 0.027527 0.037321 0.006048
13.38671 12.55124 4.54490 -0.002559 0.012678 0.017772
6.96906 10.43833 9.52850 -0.001415 -0.005923 -0.002514
6.37705 10.05659 7.19285 -0.002190 -0.005028 0.003045
5.08562 6.43029 10.33039 0.001960 0.009426 0.002466
6.16316 8.35129 11.43659 0.004345 0.006897 -0.004497
8.39843 6.11697 8.24446 -0.000465 0.002727 -0.000074
6.02683 5.48263 8.17557 -0.004428 -0.001011 -0.002039
7.85010 7.27822 5.74803 0.002963 0.000220 -0.004226
6.20312 7.01158 5.65728 -0.009372 0.002705 -0.006838
4.04081 9.78227 10.45682 -0.002566 0.009408 0.001036
3.36628 8.71167 9.35389 -0.006978 -0.000049 -0.004600
16.80547 7.77617 3.93412 0.015740 0.000662 0.043971
18.44792 7.24392 4.33066 0.002565 -0.005400 -0.034053
18.05842 5.88609 7.13892 0.061326 -0.127086 0.033149
15.01652 8.49220 6.25605 -0.130040 0.226367 -0.478266
15.44271 8.39715 7.92386 0.110344 -0.094208 0.251494
14.96965 6.96420 6.97471 0.144098 -0.596502 0.238795
14.80267 4.08486 3.93249 0.005163 -0.005379 0.002409
14.80484 5.62957 3.05102 -0.002351 -0.000846 0.005370
14.47034 5.60392 4.79381 0.000295 -0.001933 0.003302
17.44894 3.61889 5.73665 0.008240 -0.008081 -0.002057
17.40481 4.53868 2.27703 -0.004233 0.001229 -0.007969
19.89672 9.63360 8.09563 -0.000997 -0.010858 0.005434
20.18727 10.20166 5.73510 -0.004947 -0.017921 0.002215
18.13872 13.62541 9.04521 0.039156 -0.009106 0.001348
18.47365 11.32411 9.87092 0.038955 0.034599 -0.009502
16.55944 12.88616 6.21894 -0.008205 0.005520 0.021139
18.56202 14.28140 6.37582 -0.002026 0.003386 0.029157
17.89526 11.74721 4.00817 0.058231 0.098739 0.080853
19.33656 12.58944 4.09546 -0.129871 -0.003760 0.068187
21.18769 12.03736 9.75766 0.110678 -0.102674 0.051596
21.05549 13.55902 9.08388 0.106975 0.140463 -0.050073
-----------------------------------------------------------------------------------
total drift: 0.016804 -0.038414 0.003311
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9768340200 eV
energy without entropy= -383.0294646938 energy(sigma->0) = -382.99437758
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.498 0.013 2.182
2 0.672 1.504 0.017 2.193
3 0.679 1.530 0.018 2.227
4 0.672 1.492 0.013 2.177
5 0.680 1.548 0.018 2.246
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.959
8 0.676 0.990 0.339 2.005
9 0.675 0.966 0.273 1.913
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.895
12 0.671 0.980 0.348 1.999
13 0.672 0.958 0.318 1.948
14 0.673 0.963 0.270 1.906
15 0.678 0.982 0.237 1.897
16 0.679 0.978 0.240 1.896
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.242 2.955 0.010 4.207
20 1.244 2.952 0.011 4.207
21 1.245 2.954 0.011 4.210
22 1.235 2.970 0.005 4.210
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.170
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.961 2.233 0.014 3.208
30 0.965 2.240 0.014 3.219
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.165
39 0.165 0.002 0.000 0.167
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
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 0.152 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 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
55 0.169 0.003 0.000 0.172
56 0.163 0.002 0.000 0.165
57 0.164 0.002 0.000 0.166
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
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 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.14 55.91 3.07 92.12
total amount of memory used by VASP MPI-rank0 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 315.917
User time (sec): 310.787
System time (sec): 5.130
Elapsed time (sec): 315.997
Maximum memory used (kb): 2904768.
Average memory used (kb): N/A
Minor page faults: 265176
Major page faults: 0
Voluntary context switches: 3443