./iterations/neb0_image05_iter39_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:28:16
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.366 0.566 0.413- 31 1.10 32 1.11 8 1.86 7 1.87
2 0.361 0.454 0.558- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.457 0.495 0.394- 37 1.09 39 1.10 38 1.10 8 1.87
4 0.626 0.627 0.350- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.593 0.532 0.503- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.638 0.732 0.504- 59 1.10 60 1.10 58 1.10 13 1.87
7 0.342 0.540 0.523- 18 1.65 17 1.66 2 1.87 1 1.87
8 0.427 0.576 0.408- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.237 0.542 0.557- 43 1.49 42 1.49 18 1.63 25 1.75
10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.218 0.397 0.516- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.583 0.565 0.388- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.545 0.305 0.314- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.643 0.336 0.316- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.356 0.596 0.599- 33 0.98 7 1.66
18 0.287 0.538 0.516- 9 1.63 7 1.65
19 0.440 0.612 0.507- 40 0.97 8 1.69
20 0.439 0.628 0.325- 41 0.98 8 1.66
21 0.534 0.604 0.383- 54 0.99 12 1.67
22 0.582 0.500 0.321- 12 1.64 14 1.64
23 0.565 0.730 0.376- 61 0.97 13 1.68
24 0.647 0.765 0.317- 62 0.97 13 1.66
25 0.218 0.464 0.591- 9 1.75 10 1.76 11 1.76
26 0.212 0.418 0.406- 48 1.02 49 1.02 11 1.72
27 0.145 0.495 0.719- 50 1.02 51 1.02 10 1.73
28 0.589 0.361 0.291- 14 1.73 16 1.76 15 1.76
29 0.684 0.382 0.265- 69 1.02 70 1.02 16 1.72
30 0.521 0.262 0.227- 71 1.02 72 1.02 15 1.72
31 0.356 0.530 0.360- 1 1.10
32 0.350 0.615 0.395- 1 1.11
33 0.386 0.615 0.589- 17 0.98
34 0.353 0.416 0.509- 2 1.10
35 0.346 0.440 0.622- 2 1.10
36 0.398 0.453 0.568- 2 1.10
37 0.493 0.504 0.391- 3 1.09
38 0.448 0.471 0.331- 3 1.10
39 0.451 0.460 0.448- 3 1.10
40 0.471 0.625 0.513- 19 0.97
41 0.471 0.627 0.311- 20 0.98
42 0.235 0.587 0.638- 9 1.49
43 0.208 0.571 0.486- 9 1.49
44 0.188 0.383 0.713- 10 1.49
45 0.227 0.485 0.765- 10 1.49
46 0.261 0.360 0.522- 11 1.49
47 0.180 0.352 0.543- 11 1.49
48 0.239 0.432 0.370- 26 1.02
49 0.184 0.441 0.384- 26 1.02
50 0.144 0.545 0.734- 27 1.02
51 0.117 0.481 0.686- 27 1.02
52 0.659 0.609 0.369- 4 1.10
53 0.625 0.627 0.277- 4 1.10
54 0.538 0.653 0.379- 21 0.99
55 0.625 0.505 0.506- 5 1.10
56 0.567 0.497 0.523- 5 1.10
57 0.594 0.573 0.552- 5 1.10
58 0.632 0.785 0.522- 6 1.10
59 0.673 0.721 0.514- 6 1.10
60 0.619 0.701 0.552- 6 1.10
61 0.554 0.776 0.373- 23 0.97
62 0.665 0.800 0.342- 24 0.97
63 0.529 0.437 0.219- 14 1.49
64 0.605 0.455 0.171- 14 1.49
65 0.565 0.254 0.376- 15 1.49
66 0.508 0.343 0.358- 15 1.49
67 0.653 0.342 0.414- 16 1.49
68 0.647 0.264 0.288- 16 1.49
69 0.698 0.423 0.295- 29 1.02
70 0.687 0.385 0.198- 29 1.02
71 0.499 0.285 0.187- 30 1.02
72 0.539 0.226 0.194- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.365520060 0.566094970 0.412720690
0.361338920 0.454311360 0.557859990
0.457220610 0.495004790 0.393505220
0.625899380 0.626631390 0.350393640
0.593075970 0.532142470 0.502884560
0.637569200 0.731987960 0.504346570
0.342416860 0.539568560 0.523290230
0.427111110 0.576211490 0.408346820
0.237128480 0.542455850 0.557299330
0.195115690 0.455934320 0.698951880
0.218056170 0.396555200 0.516350430
0.582801790 0.564560020 0.388000960
0.619760280 0.715056460 0.387032760
0.576211740 0.439361600 0.248031860
0.545116590 0.304893620 0.314473280
0.643307690 0.335845040 0.316248520
0.355709680 0.596237230 0.599312340
0.287441230 0.538085040 0.515986810
0.440142180 0.611613250 0.507087600
0.439491960 0.628250720 0.325333880
0.533828500 0.603906160 0.382841020
0.582487710 0.500142940 0.320650390
0.564884960 0.730175720 0.375764730
0.647066380 0.764677610 0.316975750
0.217562700 0.464279620 0.591467790
0.211958600 0.417728710 0.405940360
0.144647740 0.494903870 0.719243730
0.588722760 0.361257520 0.291158310
0.684332850 0.381972230 0.265054440
0.521267270 0.261749050 0.227341280
0.355788750 0.530308030 0.360166200
0.350181230 0.614636380 0.395434850
0.385581310 0.614604110 0.589424060
0.352711410 0.415703730 0.508505950
0.345644840 0.440433000 0.621555250
0.397676320 0.453103870 0.567871350
0.493175030 0.504186790 0.390714610
0.447682330 0.470721880 0.330548400
0.450739680 0.459715550 0.448069210
0.471202310 0.624694790 0.513255360
0.471187500 0.627145590 0.310938660
0.235440030 0.586619250 0.637589930
0.208190920 0.570507190 0.485690260
0.188418710 0.382863670 0.713235000
0.226640460 0.485176030 0.764998690
0.261310960 0.359920360 0.522246390
0.180407530 0.352034800 0.543064640
0.238963840 0.432488460 0.370007950
0.183987960 0.441253170 0.383932090
0.143861160 0.544536570 0.734114190
0.116621550 0.481149190 0.685680760
0.659424170 0.608664980 0.368616830
0.624558730 0.627322390 0.276783830
0.537869000 0.652953920 0.378731270
0.625055860 0.505303660 0.506377110
0.566734420 0.496855500 0.522681430
0.593821810 0.572649450 0.552489930
0.632259420 0.784760380 0.522468590
0.673137540 0.720542990 0.513763850
0.618523370 0.701412010 0.551999530
0.553946550 0.775734410 0.372523820
0.665063480 0.800220340 0.342072030
0.528619750 0.437198140 0.219154490
0.605464860 0.455237300 0.170517170
0.565037570 0.254095570 0.375603570
0.508294820 0.342804650 0.357697940
0.652618670 0.341884700 0.413781540
0.647178450 0.264421740 0.288089050
0.697751700 0.422673830 0.295335030
0.687344140 0.384871580 0.197662710
0.498940250 0.284758280 0.186599070
0.538668890 0.226173240 0.193663860
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)
0.36552006 0.56609497 0.41272069
0.36133892 0.45431136 0.55785999
0.45722061 0.49500479 0.39350522
0.62589938 0.62663139 0.35039364
0.59307597 0.53214247 0.50288456
0.63756920 0.73198796 0.50434657
0.34241686 0.53956856 0.52329023
0.42711111 0.57621149 0.40834682
0.23712848 0.54245585 0.55729933
0.19511569 0.45593432 0.69895188
0.21805617 0.39655520 0.51635043
0.58280179 0.56456002 0.38800096
0.61976028 0.71505646 0.38703276
0.57621174 0.43936160 0.24803186
0.54511659 0.30489362 0.31447328
0.64330769 0.33584504 0.31624852
0.35570968 0.59623723 0.59931234
0.28744123 0.53808504 0.51598681
0.44014218 0.61161325 0.50708760
0.43949196 0.62825072 0.32533388
0.53382850 0.60390616 0.38284102
0.58248771 0.50014294 0.32065039
0.56488496 0.73017572 0.37576473
0.64706638 0.76467761 0.31697575
0.21756270 0.46427962 0.59146779
0.21195860 0.41772871 0.40594036
0.14464774 0.49490387 0.71924373
0.58872276 0.36125752 0.29115831
0.68433285 0.38197223 0.26505444
0.52126727 0.26174905 0.22734128
0.35578875 0.53030803 0.36016620
0.35018123 0.61463638 0.39543485
0.38558131 0.61460411 0.58942406
0.35271141 0.41570373 0.50850595
0.34564484 0.44043300 0.62155525
0.39767632 0.45310387 0.56787135
0.49317503 0.50418679 0.39071461
0.44768233 0.47072188 0.33054840
0.45073968 0.45971555 0.44806921
0.47120231 0.62469479 0.51325536
0.47118750 0.62714559 0.31093866
0.23544003 0.58661925 0.63758993
0.20819092 0.57050719 0.48569026
0.18841871 0.38286367 0.71323500
0.22664046 0.48517603 0.76499869
0.26131096 0.35992036 0.52224639
0.18040753 0.35203480 0.54306464
0.23896384 0.43248846 0.37000795
0.18398796 0.44125317 0.38393209
0.14386116 0.54453657 0.73411419
0.11662155 0.48114919 0.68568076
0.65942417 0.60866498 0.36861683
0.62455873 0.62732239 0.27678383
0.53786900 0.65295392 0.37873127
0.62505586 0.50530366 0.50637711
0.56673442 0.49685550 0.52268143
0.59382181 0.57264945 0.55248993
0.63225942 0.78476038 0.52246859
0.67313754 0.72054299 0.51376385
0.61852337 0.70141201 0.55199953
0.55394655 0.77573441 0.37252382
0.66506348 0.80022034 0.34207203
0.52861975 0.43719814 0.21915449
0.60546486 0.45523730 0.17051717
0.56503757 0.25409557 0.37560357
0.50829482 0.34280465 0.35769794
0.65261867 0.34188470 0.41378154
0.64717845 0.26442174 0.28808905
0.69775170 0.42267383 0.29533503
0.68734414 0.38487158 0.19766271
0.49894025 0.28475828 0.18659907
0.53866889 0.22617324 0.19366386
position of ions in cartesian coordinates (Angst):
10.96560180 11.32189940 6.19081035
10.84016760 9.08622720 8.36789985
13.71661830 9.90009580 5.90257830
18.77698140 12.53262780 5.25590460
17.79227910 10.64284940 7.54326840
19.12707600 14.63975920 7.56519855
10.27250580 10.79137120 7.84935345
12.81333330 11.52422980 6.12520230
7.11385440 10.84911700 8.35948995
5.85347070 9.11868640 10.48427820
6.54168510 7.93110400 7.74525645
17.48405370 11.29120040 5.82001440
18.59280840 14.30112920 5.80549140
17.28635220 8.78723200 3.72047790
16.35349770 6.09787240 4.71709920
19.29923070 6.71690080 4.74372780
10.67129040 11.92474460 8.98968510
8.62323690 10.76170080 7.73980215
13.20426540 12.23226500 7.60631400
13.18475880 12.56501440 4.88000820
16.01485500 12.07812320 5.74261530
17.47463130 10.00285880 4.80975585
16.94654880 14.60351440 5.63647095
19.41199140 15.29355220 4.75463625
6.52688100 9.28559240 8.87201685
6.35875800 8.35457420 6.08910540
4.33943220 9.89807740 10.78865595
17.66168280 7.22515040 4.36737465
20.52998550 7.63944460 3.97581660
15.63801810 5.23498100 3.41011920
10.67366250 10.60616060 5.40249300
10.50543690 12.29272760 5.93152275
11.56743930 12.29208220 8.84136090
10.58134230 8.31407460 7.62758925
10.36934520 8.80866000 9.32332875
11.93028960 9.06207740 8.51807025
14.79525090 10.08373580 5.86071915
13.43046990 9.41443760 4.95822600
13.52219040 9.19431100 6.72103815
14.13606930 12.49389580 7.69883040
14.13562500 12.54291180 4.66407990
7.06320090 11.73238500 9.56384895
6.24572760 11.41014380 7.28535390
5.65256130 7.65727340 10.69852500
6.79921380 9.70352060 11.47498035
7.83932880 7.19840720 7.83369585
5.41222590 7.04069600 8.14596960
7.16891520 8.64976920 5.55011925
5.51963880 8.82506340 5.75898135
4.31583480 10.89073140 11.01171285
3.49864650 9.62298380 10.28521140
19.78272510 12.17329960 5.52925245
18.73676190 12.54644780 4.15175745
16.13607000 13.05907840 5.68096905
18.75167580 10.10607320 7.59565665
17.00203260 9.93711000 7.84022145
17.81465430 11.45298900 8.28734895
18.96778260 15.69520760 7.83702885
20.19412620 14.41085980 7.70645775
18.55570110 14.02824020 8.27999295
16.61839650 15.51468820 5.58785730
19.95190440 16.00440680 5.13108045
15.85859250 8.74396280 3.28731735
18.16394580 9.10474600 2.55775755
16.95112710 5.08191140 5.63405355
15.24884460 6.85609300 5.36546910
19.57856010 6.83769400 6.20672310
19.41535350 5.28843480 4.32133575
20.93255100 8.45347660 4.43002545
20.62032420 7.69743160 2.96494065
14.96820750 5.69516560 2.79898605
16.16006670 4.52346480 2.90495790
--------------------------------------------------------------------------------------------------------
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 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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 2394
Maximum index for augmentation-charges 4259 (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) : 0.1512200E+04 (-0.4353945E+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 = 16138.05883539
-Hartree energ DENC = -21654.79253570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14789965
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04230170
eigenvalues EBANDS = -1041.10633301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1512.20012021 eV
energy without entropy = 1512.15781852 energy(sigma->0) = 1512.18601965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258697E+04 (-0.1181642E+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 = 16138.05883539
-Hartree energ DENC = -21654.79253570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14789965
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04295826
eigenvalues EBANDS = -2299.80356436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.50354542 eV
energy without entropy = 253.46058717 energy(sigma->0) = 253.48922601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6080064E+03 (-0.6042337E+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 = 16138.05883539
-Hartree energ DENC = -21654.79253570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14789965
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02629000
eigenvalues EBANDS = -2907.79334523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.50290369 eV
energy without entropy = -354.52919370 energy(sigma->0) = -354.51166703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7853757E+02 (-0.7820256E+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 = 16138.05883539
-Hartree energ DENC = -21654.79253570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14789965
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03346433
eigenvalues EBANDS = -2986.33808935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.04047350 eV
energy without entropy = -433.07393782 energy(sigma->0) = -433.05162827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1867126E+01 (-0.1863616E+01)
number of electron 184.0000018 magnetization
augmentation part 8.2845108 magnetization
Broyden mixing:
rms(total) = 0.42583E+01 rms(broyden)= 0.42558E+01
rms(prec ) = 0.44177E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -21654.79253570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14789965
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03382376
eigenvalues EBANDS = -2988.20557429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.90759900 eV
energy without entropy = -434.94142277 energy(sigma->0) = -434.91887359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4577736E+02 (-0.1481918E+02)
number of electron 184.0000017 magnetization
augmentation part 6.4072131 magnetization
Broyden mixing:
rms(total) = 0.20792E+01 rms(broyden)= 0.20785E+01
rms(prec ) = 0.21169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
1.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22079.62330107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.39339636
PAW double counting = 10128.38292886 -9982.88446924
entropy T*S EENTRO = 0.04220050
eigenvalues EBANDS = -2537.74153379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.13023741 eV
energy without entropy = -389.17243791 energy(sigma->0) = -389.14430424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3473034E+01 (-0.1254009E+01)
number of electron 184.0000017 magnetization
augmentation part 6.1095631 magnetization
Broyden mixing:
rms(total) = 0.10357E+01 rms(broyden)= 0.10354E+01
rms(prec ) = 0.10606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
1.2918 1.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22220.53207667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.61697515
PAW double counting = 15057.19177956 -14912.43822468
entropy T*S EENTRO = 0.04766893
eigenvalues EBANDS = -2400.84386645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.65720317 eV
energy without entropy = -385.70487210 energy(sigma->0) = -385.67309281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1413682E+01 (-0.2275478E+00)
number of electron 184.0000018 magnetization
augmentation part 6.2088740 magnetization
Broyden mixing:
rms(total) = 0.42112E+00 rms(broyden)= 0.42107E+00
rms(prec ) = 0.43987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4862
2.2986 1.0799 1.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22291.66170517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.55488980
PAW double counting = 17266.24968389 -17121.71166609
entropy T*S EENTRO = 0.02789730
eigenvalues EBANDS = -2332.00316220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.24352150 eV
energy without entropy = -384.27141879 energy(sigma->0) = -384.25282059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5601507E+00 (-0.7945925E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1772800 magnetization
Broyden mixing:
rms(total) = 0.11908E+00 rms(broyden)= 0.11881E+00
rms(prec ) = 0.13848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
2.3139 1.0420 1.0420 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22375.76239623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83311820
PAW double counting = 18965.50376612 -18821.28464219
entropy T*S EENTRO = 0.03545134
eigenvalues EBANDS = -2251.30920899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68337077 eV
energy without entropy = -383.71882211 energy(sigma->0) = -383.69518789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.4307282E-01 (-0.4333258E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1670664 magnetization
Broyden mixing:
rms(total) = 0.77071E-01 rms(broyden)= 0.76861E-01
rms(prec ) = 0.93872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
2.2588 1.4214 1.0306 1.0306 0.5879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22391.29686540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23118102
PAW double counting = 19014.46521639 -18870.21240637
entropy T*S EENTRO = 0.02865829
eigenvalues EBANDS = -2236.15662287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64029796 eV
energy without entropy = -383.66895624 energy(sigma->0) = -383.64985072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3013897E-01 (-0.2216798E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1665854 magnetization
Broyden mixing:
rms(total) = 0.64845E-01 rms(broyden)= 0.64776E-01
rms(prec ) = 0.80036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
2.0284 2.0284 1.0693 1.0693 0.7840 0.7840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22405.73839158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47602726
PAW double counting = 19004.32701198 -18860.01293155
entropy T*S EENTRO = 0.03825562
eigenvalues EBANDS = -2222.00067170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61015898 eV
energy without entropy = -383.64841461 energy(sigma->0) = -383.62291086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.2694132E-01 (-0.1062791E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1639182 magnetization
Broyden mixing:
rms(total) = 0.63827E-01 rms(broyden)= 0.63557E-01
rms(prec ) = 0.75096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
2.3986 2.3986 1.1374 1.1374 1.0444 0.5684 0.5684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22424.69141185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80858010
PAW double counting = 18990.32911952 -18845.96562903
entropy T*S EENTRO = 0.03872834
eigenvalues EBANDS = -2203.40314572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58321766 eV
energy without entropy = -383.62194600 energy(sigma->0) = -383.59612711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1339180E-01 (-0.4019888E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1639465 magnetization
Broyden mixing:
rms(total) = 0.41897E-01 rms(broyden)= 0.41849E-01
rms(prec ) = 0.50255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
2.5893 2.5893 1.1148 1.1148 0.9426 0.6208 0.6208 0.5808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22441.12813776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08104659
PAW double counting = 18989.70383116 -18845.29930503
entropy T*S EENTRO = 0.04010110
eigenvalues EBANDS = -2187.26790291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56982587 eV
energy without entropy = -383.60992696 energy(sigma->0) = -383.58319290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.3726443E-03 (-0.4185425E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1621645 magnetization
Broyden mixing:
rms(total) = 0.26741E-01 rms(broyden)= 0.26532E-01
rms(prec ) = 0.34471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2556
2.6881 2.6881 1.0786 1.0786 1.0444 1.0444 0.6477 0.6477 0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22448.47069913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16926951
PAW double counting = 18973.83163362 -18829.41205800
entropy T*S EENTRO = 0.04041503
eigenvalues EBANDS = -2180.02930052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57019851 eV
energy without entropy = -383.61061354 energy(sigma->0) = -383.58367019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.4976775E-02 (-0.1305708E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1605423 magnetization
Broyden mixing:
rms(total) = 0.21689E-01 rms(broyden)= 0.21634E-01
rms(prec ) = 0.27919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
3.4789 2.5367 1.3133 1.3133 1.0470 1.0470 0.9819 0.6081 0.6081 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22455.63162895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25634709
PAW double counting = 18963.36040533 -18818.93602655
entropy T*S EENTRO = 0.04045096
eigenvalues EBANDS = -2172.96526415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57517529 eV
energy without entropy = -383.61562625 energy(sigma->0) = -383.58865894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1041611E-01 (-0.1322212E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1599222 magnetization
Broyden mixing:
rms(total) = 0.16765E-01 rms(broyden)= 0.16650E-01
rms(prec ) = 0.20349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3497
3.8353 2.4524 2.0111 1.1964 0.9986 0.9986 0.8973 0.8128 0.6295 0.6295
0.3849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22467.49422209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36459379
PAW double counting = 18944.05362068 -18799.61627155
entropy T*S EENTRO = 0.04292010
eigenvalues EBANDS = -2161.23677330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58559139 eV
energy without entropy = -383.62851150 energy(sigma->0) = -383.59989810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9405321E-02 (-0.4193051E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1591389 magnetization
Broyden mixing:
rms(total) = 0.12851E-01 rms(broyden)= 0.12842E-01
rms(prec ) = 0.15125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4113
4.4328 2.4872 2.1334 1.2079 1.2079 1.1160 1.1160 0.9684 0.6096 0.6096
0.6580 0.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22473.01258797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40265239
PAW double counting = 18942.68309182 -18798.24742206
entropy T*S EENTRO = 0.04337953
eigenvalues EBANDS = -2155.76465141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59499672 eV
energy without entropy = -383.63837624 energy(sigma->0) = -383.60945656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1051066E-01 (-0.2258982E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1599953 magnetization
Broyden mixing:
rms(total) = 0.74075E-02 rms(broyden)= 0.73979E-02
rms(prec ) = 0.89061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4487
4.9762 2.4406 2.4406 1.2008 1.2008 1.1882 1.0819 1.0819 0.8790 0.6149
0.6149 0.7258 0.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22477.76205348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40897086
PAW double counting = 18937.53496426 -18793.09588811
entropy T*S EENTRO = 0.04509006
eigenvalues EBANDS = -2151.03713195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60550737 eV
energy without entropy = -383.65059743 energy(sigma->0) = -383.62053739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.5718977E-02 (-0.9811928E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1594976 magnetization
Broyden mixing:
rms(total) = 0.52351E-02 rms(broyden)= 0.52262E-02
rms(prec ) = 0.64026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
5.6025 2.5639 2.5639 1.2525 1.2027 1.2027 1.0841 1.0841 0.9116 0.9116
0.6147 0.6147 0.6166 0.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22480.09785219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42012040
PAW double counting = 18940.82420071 -18796.38566045
entropy T*S EENTRO = 0.04640164
eigenvalues EBANDS = -2148.71897745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61122635 eV
energy without entropy = -383.65762799 energy(sigma->0) = -383.62669356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.3684675E-02 (-0.2810226E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1594094 magnetization
Broyden mixing:
rms(total) = 0.37076E-02 rms(broyden)= 0.36977E-02
rms(prec ) = 0.48279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
5.9273 2.7368 2.5207 1.3185 1.3185 1.2026 1.0786 1.0786 0.9044 0.9044
0.6149 0.6149 0.7294 0.7294 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22481.37581418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41885810
PAW double counting = 18941.75262369 -18797.31365648
entropy T*S EENTRO = 0.04752745
eigenvalues EBANDS = -2147.44499059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61491102 eV
energy without entropy = -383.66243847 energy(sigma->0) = -383.63075351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.2684638E-02 (-0.2242944E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1593756 magnetization
Broyden mixing:
rms(total) = 0.39257E-02 rms(broyden)= 0.39180E-02
rms(prec ) = 0.50284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4491
5.9137 2.7739 2.5035 0.9519 1.3314 1.3314 1.2395 1.0791 1.0791 0.9450
0.9450 0.6147 0.6147 0.7378 0.7378 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22482.05639026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41707666
PAW double counting = 18943.33526085 -18798.89610136
entropy T*S EENTRO = 0.04898644
eigenvalues EBANDS = -2146.76696897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61759566 eV
energy without entropy = -383.66658210 energy(sigma->0) = -383.63392448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.5002539E-03 (-0.9419681E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1592209 magnetization
Broyden mixing:
rms(total) = 0.40616E-02 rms(broyden)= 0.40608E-02
rms(prec ) = 0.50750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
5.9380 2.7568 2.5155 1.0203 1.3013 1.3013 1.2528 1.0988 1.0988 0.9304
0.9304 0.6150 0.6150 0.7481 0.7481 0.3875 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22481.96024104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41771255
PAW double counting = 18943.01478670 -18798.57572192
entropy T*S EENTRO = 0.04843277
eigenvalues EBANDS = -2146.86260546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61709541 eV
energy without entropy = -383.66552818 energy(sigma->0) = -383.63323967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2426920E-03 (-0.1080993E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1592566 magnetization
Broyden mixing:
rms(total) = 0.40359E-02 rms(broyden)= 0.40356E-02
rms(prec ) = 0.50574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
6.1244 2.0538 2.7627 2.5020 1.2707 1.2707 1.1804 1.1771 1.1771 0.9999
0.9999 0.9332 0.9332 0.6142 0.6142 0.6878 0.6878 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22482.00988146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41741973
PAW double counting = 18942.96763247 -18798.52820599
entropy T*S EENTRO = 0.04839275
eigenvalues EBANDS = -2146.81323659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61733810 eV
energy without entropy = -383.66573085 energy(sigma->0) = -383.63346902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.9261981E-03 (-0.3453646E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1595905 magnetization
Broyden mixing:
rms(total) = 0.44165E-02 rms(broyden)= 0.44116E-02
rms(prec ) = 0.52010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
6.4567 2.8076 2.8853 2.4766 1.4960 1.4960 1.2482 1.2482 1.1777 1.0454
1.0454 0.9192 0.9192 0.6143 0.6143 0.3875 0.6940 0.6940 0.6667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22482.02736990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41392649
PAW double counting = 18940.41695040 -18795.97533557
entropy T*S EENTRO = 0.04713164
eigenvalues EBANDS = -2146.79410835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61826430 eV
energy without entropy = -383.66539594 energy(sigma->0) = -383.63397485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.2281704E-02 (-0.5508546E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1597669 magnetization
Broyden mixing:
rms(total) = 0.70881E-02 rms(broyden)= 0.70835E-02
rms(prec ) = 0.75265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5845
6.7095 3.8800 3.1810 2.3681 1.3031 1.3031 1.1475 1.1475 1.3506 1.3506
1.2227 1.0722 1.0722 0.8626 0.8626 0.6140 0.6140 0.3875 0.6201 0.6201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22482.04914074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40712135
PAW double counting = 18940.05446799 -18795.61126131
entropy T*S EENTRO = 0.04553641
eigenvalues EBANDS = -2146.76781069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62054600 eV
energy without entropy = -383.66608241 energy(sigma->0) = -383.63572481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1095011E-02 (-0.4096955E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1596770 magnetization
Broyden mixing:
rms(total) = 0.77949E-02 rms(broyden)= 0.77911E-02
rms(prec ) = 0.81521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6095
6.9222 4.8007 3.1395 2.4120 1.4024 1.4024 1.7725 1.1524 1.1524 1.1768
1.1768 1.0706 1.0706 0.8202 0.8202 0.6137 0.6137 0.3875 0.6638 0.6149
0.6149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22481.73981012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40161159
PAW double counting = 18939.31501536 -18794.87187091
entropy T*S EENTRO = 0.04352972
eigenvalues EBANDS = -2147.07065764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62164101 eV
energy without entropy = -383.66517074 energy(sigma->0) = -383.63615092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2374961E-03 (-0.6821740E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1596012 magnetization
Broyden mixing:
rms(total) = 0.98993E-02 rms(broyden)= 0.98975E-02
rms(prec ) = 0.10342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
7.0656 3.7118 3.1485 2.3770 1.9261 1.2609 1.2609 0.7031 1.2244 1.2244
1.1428 1.1428 1.0645 1.0645 0.6139 0.6139 0.8242 0.8242 0.3875 0.7097
0.6216 0.6216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22481.46042608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40025962
PAW double counting = 18938.86671432 -18794.42296849
entropy T*S EENTRO = 0.04212474
eigenvalues EBANDS = -2147.34812361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62187851 eV
energy without entropy = -383.66400325 energy(sigma->0) = -383.63592009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3454082E-03 (-0.4503730E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1597343 magnetization
Broyden mixing:
rms(total) = 0.11022E-01 rms(broyden)= 0.11020E-01
rms(prec ) = 0.11443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
7.0874 2.3811 3.1332 2.0466 2.3928 1.8910 1.3115 1.3115 1.2131 1.2131
1.1455 1.1455 1.0692 1.0692 0.8149 0.8149 0.6139 0.6139 0.3875 0.6910
0.6291 0.6291 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22482.02708215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40217077
PAW double counting = 18940.02836410 -18795.58489161
entropy T*S EENTRO = 0.04419662
eigenvalues EBANDS = -2146.78552264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62222392 eV
energy without entropy = -383.66642054 energy(sigma->0) = -383.63695613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5075604E-04 (-0.2425067E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1596498 magnetization
Broyden mixing:
rms(total) = 0.98910E-02 rms(broyden)= 0.98908E-02
rms(prec ) = 0.10264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4270
7.0898 3.1557 2.3303 2.3303 2.3921 1.8315 1.2949 1.2949 1.2039 1.2039
1.1458 1.1458 1.0945 1.0945 0.8160 0.8160 0.6138 0.6138 0.3875 0.6201
0.6201 0.6546 0.2491 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22482.09517825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40270875
PAW double counting = 18940.29876733 -18795.85549520
entropy T*S EENTRO = 0.04453341
eigenvalues EBANDS = -2146.71805019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62217316 eV
energy without entropy = -383.66670657 energy(sigma->0) = -383.63701763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1938152E-04 (-0.1106911E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1596417 magnetization
Broyden mixing:
rms(total) = 0.97105E-02 rms(broyden)= 0.97104E-02
rms(prec ) = 0.10092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4482
7.1335 2.7735 2.7735 3.1288 2.4127 1.8413 1.3275 1.3275 1.1780 1.1780
1.1509 1.1509 1.0986 1.0986 0.7946 0.7946 0.6138 0.6138 0.7188 0.6346
0.6346 0.3875 0.5749 0.5749 0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22482.12390258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40266189
PAW double counting = 18940.26930100 -18795.82602666
entropy T*S EENTRO = 0.04464487
eigenvalues EBANDS = -2146.68941204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62219254 eV
energy without entropy = -383.66683742 energy(sigma->0) = -383.63707417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.2643705E-03 (-0.1619201E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1596167 magnetization
Broyden mixing:
rms(total) = 0.94820E-02 rms(broyden)= 0.94801E-02
rms(prec ) = 0.99547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
7.2634 3.5467 3.5467 3.1889 2.4509 1.7967 1.7967 2.0103 0.8532 0.8532
1.1230 1.1230 1.1713 1.1713 1.0720 1.0720 0.8513 0.8513 0.6140 0.6140
0.3875 0.6954 0.6954 0.5885 0.5885 0.3012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22482.50269851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40377813
PAW double counting = 18941.70510613 -18797.26240698
entropy T*S EENTRO = 0.04642106
eigenvalues EBANDS = -2146.31319773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62245691 eV
energy without entropy = -383.66887798 energy(sigma->0) = -383.63793060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.6981751E-03 (-0.1726219E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1597230 magnetization
Broyden mixing:
rms(total) = 0.12881E-01 rms(broyden)= 0.12857E-01
rms(prec ) = 0.13849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4907
7.2509 3.3197 3.3197 3.1992 2.4929 2.0458 1.7283 1.7283 0.8915 0.8915
1.1143 1.1143 1.1579 1.1579 1.0683 1.0683 0.8687 0.8687 0.6140 0.6140
0.3875 0.7048 0.7048 0.6002 0.6002 0.4383 0.2996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22483.57082307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40326271
PAW double counting = 18945.34917711 -18800.90899556
entropy T*S EENTRO = 0.05253397
eigenvalues EBANDS = -2145.24885123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62315509 eV
energy without entropy = -383.67568906 energy(sigma->0) = -383.64066641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1532045E-03 (-0.1106916E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1592657 magnetization
Broyden mixing:
rms(total) = 0.99427E-02 rms(broyden)= 0.99413E-02
rms(prec ) = 0.10839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4330
7.2612 3.1063 3.1063 3.2694 2.4365 2.1314 1.6042 1.6042 0.7737 0.9160
0.9160 1.1305 1.1305 1.1244 1.1244 1.0631 1.0631 0.8757 0.8757 0.6140
0.6140 0.3875 0.7084 0.7084 0.6047 0.6047 0.0729 0.2979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22483.49970035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40318833
PAW double counting = 18945.42293003 -18800.98266016
entropy T*S EENTRO = 0.05216651
eigenvalues EBANDS = -2145.31977364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62330829 eV
energy without entropy = -383.67547480 energy(sigma->0) = -383.64069713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.6254844E-04 (-0.2791664E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1592745 magnetization
Broyden mixing:
rms(total) = 0.92930E-02 rms(broyden)= 0.92928E-02
rms(prec ) = 0.10136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
7.5158 2.8857 2.8857 3.5475 2.3858 2.3858 1.3171 1.5083 1.5083 0.9842
0.9842 1.1348 1.1348 1.1293 1.1293 1.0851 1.0064 1.0064 0.7999 0.6140
0.6140 0.6928 0.6928 0.6165 0.6165 0.3875 0.3453 0.3453 0.3083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22483.41172231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40267164
PAW double counting = 18945.04325681 -18800.60261026
entropy T*S EENTRO = 0.05164340
eigenvalues EBANDS = -2145.40715110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62337084 eV
energy without entropy = -383.67501424 energy(sigma->0) = -383.64058531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.9615609E-03 (-0.3925319E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1595193 magnetization
Broyden mixing:
rms(total) = 0.96426E-02 rms(broyden)= 0.96395E-02
rms(prec ) = 0.10305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
7.8151 3.7234 2.6575 2.6575 1.8188 2.3283 2.3283 2.0984 1.5819 1.5819
1.0059 1.0059 1.1242 1.1242 1.0378 1.0378 0.9607 0.8351 0.8351 0.7362
0.7362 0.6140 0.6140 0.7045 0.6373 0.6373 0.3875 0.5125 0.2886 0.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22483.25395775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39813952
PAW double counting = 18943.40601409 -18798.96365344
entropy T*S EENTRO = 0.04995924
eigenvalues EBANDS = -2145.56137505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62433240 eV
energy without entropy = -383.67429165 energy(sigma->0) = -383.64098548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5860461E-03 (-0.1639590E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1596614 magnetization
Broyden mixing:
rms(total) = 0.11263E-01 rms(broyden)= 0.11262E-01
rms(prec ) = 0.12031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4950
8.1002 3.4813 4.3600 2.0751 2.0751 2.5719 2.5719 2.1140 1.0783 1.0783
1.4038 1.4038 0.9030 0.9030 1.0481 1.0481 1.1719 1.0718 1.0718 0.6140
0.6140 0.7462 0.7462 0.7227 0.7227 0.6442 0.5808 0.3875 0.4282 0.3030
0.3030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22483.47822707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39746501
PAW double counting = 18943.45395978 -18799.01225200
entropy T*S EENTRO = 0.05090727
eigenvalues EBANDS = -2145.33731242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62491845 eV
energy without entropy = -383.67582572 energy(sigma->0) = -383.64188754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.9792785E-03 (-0.8481992E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1594763 magnetization
Broyden mixing:
rms(total) = 0.78666E-02 rms(broyden)= 0.78463E-02
rms(prec ) = 0.82170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
8.0348 4.0698 4.3139 1.9566 1.9566 2.5534 2.5534 2.1001 1.3892 1.3892
1.0704 1.0704 1.2452 0.9458 0.9458 1.0402 1.0402 1.0361 1.0361 0.7363
0.7363 0.6140 0.6140 0.7280 0.7280 0.6591 0.5440 0.3875 0.4356 0.4356
0.3001 0.3001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22482.70839347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39231212
PAW double counting = 18941.41759558 -18796.97392911
entropy T*S EENTRO = 0.04604207
eigenvalues EBANDS = -2146.10006589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62589773 eV
energy without entropy = -383.67193980 energy(sigma->0) = -383.64124509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2292345E-03 (-0.7868779E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1597274 magnetization
Broyden mixing:
rms(total) = 0.91725E-02 rms(broyden)= 0.91696E-02
rms(prec ) = 0.95795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
8.0252 4.1786 4.2800 1.9388 1.9388 2.5176 2.5176 2.1057 1.3951 1.3951
1.0701 1.0701 1.2465 0.9255 0.9255 1.0446 1.0446 1.0452 1.0452 0.7400
0.7400 0.6141 0.6141 0.6970 0.6970 0.6922 0.5193 0.5193 0.3875 0.1622
0.3541 0.3013 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22482.46583020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39136856
PAW double counting = 18941.08343460 -18796.63933765
entropy T*S EENTRO = 0.04487850
eigenvalues EBANDS = -2146.34118176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62612696 eV
energy without entropy = -383.67100547 energy(sigma->0) = -383.64108646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2369625E-04 (-0.1107252E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1598585 magnetization
Broyden mixing:
rms(total) = 0.96690E-02 rms(broyden)= 0.96687E-02
rms(prec ) = 0.10095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
8.0386 4.1572 4.2907 1.9407 1.9407 2.5168 2.5168 2.1024 1.3825 1.3825
1.0804 1.0804 1.2738 0.9180 0.9180 1.0477 1.0477 1.0481 1.0481 0.7464
0.7464 0.6140 0.6140 0.7002 0.7002 0.6839 0.0752 0.5085 0.5085 0.3875
0.2040 0.3580 0.3008 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22482.44348727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39137176
PAW double counting = 18941.06427924 -18796.62019745
entropy T*S EENTRO = 0.04477916
eigenvalues EBANDS = -2146.36343707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62615066 eV
energy without entropy = -383.67092982 energy(sigma->0) = -383.64107705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1324141E-05 (-0.2308170E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1598585 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16138.05883539
-Hartree energ DENC = -22482.45254360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39142124
PAW double counting = 18940.99062223 -18796.54653776
entropy T*S EENTRO = 0.04480764
eigenvalues EBANDS = -2146.35446272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62615198 eV
energy without entropy = -383.67095962 energy(sigma->0) = -383.64108786
--------------------------------------------------------------------------------------------------------
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 -57.1681 2 -57.2464 3 -57.2714 4 -58.0011 5 -57.8921
6 -58.3357 7 -92.8512 8 -92.8824 9 -93.1183 10 -92.9511
11 -92.9207 12 -93.6054 13 -93.9334 14 -93.4169 15 -93.0171
16 -93.1537 17 -79.1803 18 -79.6901 19 -79.8572 20 -79.4729
21 -80.0409 22 -80.1674 23 -80.9408 24 -80.6001 25 -72.0841
26 -72.2939 27 -72.4594 28 -72.1679 29 -72.6738 30 -72.3291
31 -41.2750 32 -41.1829 33 -43.2452 34 -41.0504 35 -41.0128
36 -41.0683 37 -41.1131 38 -41.1126 39 -41.1252 40 -44.1597
41 -43.7074 42 -39.8991 43 -39.8096 44 -39.9754 45 -39.9604
46 -39.8841 47 -39.9390 48 -43.0098 49 -43.0325 50 -43.1446
51 -43.1625 52 -42.1079 53 -42.0386 54 -43.8875 55 -41.6916
56 -41.6422 57 -41.7362 58 -42.1497 59 -42.1242 60 -42.1027
61 -45.2335 62 -45.0201 63 -40.1607 64 -40.1338 65 -40.0911
66 -40.0629 67 -40.0861 68 -40.0874 69 -43.4135 70 -43.3717
71 -43.0774 72 -43.0936
E-fermi : -5.3126 XC(G=0): -1.0556 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4606 2.00000
2 -24.8920 2.00000
3 -24.5799 2.00000
4 -24.3467 2.00000
5 -24.0577 2.00000
6 -23.9508 2.00000
7 -23.7481 2.00000
8 -23.4100 2.00000
9 -20.8339 2.00000
10 -20.6285 2.00000
11 -20.5056 2.00000
12 -20.4507 2.00000
13 -19.8072 2.00000
14 -19.6485 2.00000
15 -17.6285 2.00000
16 -17.1395 2.00000
17 -16.7613 2.00000
18 -16.7366 2.00000
19 -16.2734 2.00000
20 -15.9495 2.00000
21 -14.2027 2.00000
22 -13.8126 2.00000
23 -13.4903 2.00000
24 -13.0437 2.00000
25 -12.9929 2.00000
26 -12.8772 2.00000
27 -12.6830 2.00000
28 -12.5866 2.00000
29 -12.2068 2.00000
30 -12.0870 2.00000
31 -11.8121 2.00000
32 -11.6610 2.00000
33 -11.5725 2.00000
34 -11.5069 2.00000
35 -11.4478 2.00000
36 -11.4225 2.00000
37 -10.9413 2.00000
38 -10.5777 2.00000
39 -10.4584 2.00000
40 -10.4043 2.00000
41 -10.2016 2.00000
42 -10.0948 2.00000
43 -9.8669 2.00000
44 -9.7980 2.00000
45 -9.7505 2.00000
46 -9.7164 2.00000
47 -9.6576 2.00000
48 -9.5766 2.00000
49 -9.5099 2.00000
50 -9.4888 2.00000
51 -9.3332 2.00000
52 -9.2200 2.00000
53 -9.1682 2.00000
54 -9.1012 2.00000
55 -8.9823 2.00000
56 -8.9142 2.00000
57 -8.8368 2.00000
58 -8.7837 2.00000
59 -8.6872 2.00000
60 -8.5339 2.00000
61 -8.5275 2.00000
62 -8.5083 2.00000
63 -8.4219 2.00000
64 -8.3260 2.00000
65 -8.2515 2.00000
66 -8.1986 2.00000
67 -8.0363 2.00000
68 -7.8537 2.00000
69 -7.8270 2.00000
70 -7.6986 2.00000
71 -7.6032 2.00000
72 -7.5016 2.00000
73 -7.4475 2.00000
74 -7.4104 2.00000
75 -7.2801 2.00000
76 -7.2442 2.00000
77 -7.2352 2.00000
78 -7.1914 2.00000
79 -7.0311 2.00000
80 -6.9159 2.00000
81 -6.7551 2.00000
82 -6.5721 2.00000
83 -6.4500 2.00000
84 -6.4220 2.00000
85 -6.2659 2.00000
86 -6.2446 2.00000
87 -6.1783 2.00000
88 -5.7905 2.00374
89 -5.7021 2.01887
90 -5.5184 2.05575
91 -5.5002 2.03485
92 -5.4437 1.88678
93 -1.0795 -0.00000
94 -0.6119 -0.00000
95 -0.4330 -0.00000
96 -0.3624 -0.00000
97 -0.3260 -0.00000
98 -0.2119 -0.00000
99 -0.1155 -0.00000
100 0.1038 0.00000
101 0.1257 0.00000
102 0.1425 0.00000
103 0.1920 0.00000
104 0.2816 0.00000
105 0.3231 0.00000
106 0.3651 0.00000
107 0.4257 0.00000
108 0.4432 0.00000
109 0.4944 0.00000
110 0.5263 0.00000
111 0.5538 0.00000
112 0.5917 0.00000
113 0.6159 0.00000
114 0.6268 0.00000
115 0.6987 0.00000
116 0.7184 0.00000
117 0.7296 0.00000
118 0.7705 0.00000
119 0.8112 0.00000
120 0.8551 0.00000
121 0.8783 0.00000
122 0.9017 0.00000
123 0.9454 0.00000
124 0.9541 0.00000
125 0.9825 0.00000
126 1.0127 0.00000
127 1.0258 0.00000
128 1.0632 0.00000
129 1.0752 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
10.154 13.502 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.502 17.953 0.001 -0.004 -0.002 -0.002 0.012 0.006
0.001 0.001 -4.295 -0.002 0.001 8.404 0.004 -0.002
-0.003 -0.004 -0.002 -4.290 -0.002 0.004 8.395 0.004
-0.001 -0.002 0.001 -0.002 -4.288 -0.002 0.004 8.392
-0.002 -0.002 8.404 0.004 -0.002 -18.579 -0.008 0.005
0.009 0.012 0.004 8.395 0.004 -0.008 -18.562 -0.007
0.005 0.006 -0.002 0.004 8.392 0.005 -0.007 -18.556
total augmentation occupancy for first ion, spin component: 1
7.270 -3.081 0.055 -0.171 -0.097 0.008 -0.026 -0.015
-3.081 1.332 -0.040 0.138 0.075 -0.004 0.015 0.008
0.055 -0.040 1.592 -0.003 0.002 0.139 0.005 -0.003
-0.171 0.138 -0.003 1.600 -0.011 0.004 0.129 0.003
-0.097 0.075 0.002 -0.011 1.604 -0.003 0.003 0.126
0.008 -0.004 0.139 0.004 -0.003 0.012 0.001 -0.000
-0.026 0.015 0.005 0.129 0.003 0.001 0.011 0.000
-0.015 0.008 -0.003 0.003 0.126 -0.000 0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4684.94975 5597.49537 5855.60137 1741.73665 965.30526 -2188.04892
Hartree 6433.43883 7669.37299 8380.32759 1479.21902 793.86497 -2004.85254
E(xc) -723.14046 -723.89788 -725.14770 0.70986 0.40961 -0.20522
Local -13052.25450-15244.43640-16271.93649 -3195.89184 -1731.63801 4196.98260
n-local -65.60845 -62.71665 -66.40443 0.41113 0.46508 0.54204
augment 8.23144 9.81188 13.51866 -1.29512 -1.10712 -0.11730
Kinetic 2692.17062 2730.36161 2789.74577 -23.65430 -27.42450 -4.43003
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4500189 -11.2463367 -11.5324882 1.2354067 -0.1247057 -0.1293784
in kB -1.6822896 -2.0020695 -2.0530101 0.2199267 -0.0222001 -0.0230319
external PRESSURE = -1.9124564 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.117E+03 -.319E+02 0.113E+03 -.116E+03 0.313E+02 -.110E+03 -.147E+01 0.631E+00 -.304E+01 -.618E-02 0.236E-02 -.326E-01
0.315E+00 0.155E+03 -.762E+02 -.143E+01 -.152E+03 0.753E+02 0.111E+01 -.294E+01 0.919E+00 0.330E-02 -.381E-01 0.123E-01
0.290E+02 0.132E+03 0.277E+02 -.303E+02 -.129E+03 -.273E+02 0.125E+01 -.262E+01 -.449E+00 0.181E-01 -.193E-01 -.112E-01
-.189E+03 -.184E+02 0.548E+02 0.186E+03 0.185E+02 -.526E+02 0.289E+01 -.893E-01 -.222E+01 -.211E-02 -.390E-02 -.108E-02
-.111E+03 0.545E+02 -.175E+03 0.110E+03 -.536E+02 0.173E+03 0.663E+00 -.838E+00 0.275E+01 0.368E-02 -.535E-02 -.483E-02
-.126E+03 -.968E+02 -.138E+03 0.126E+03 0.962E+02 0.136E+03 0.923E+00 0.657E+00 0.262E+01 0.389E-02 -.187E-03 0.719E-04
0.358E+02 0.272E+02 -.236E+01 -.320E+02 -.283E+02 0.198E+01 -.376E+01 0.110E+01 0.372E+00 -.269E-01 -.204E-01 -.199E-01
0.714E+02 0.144E+02 0.468E+02 -.723E+02 -.173E+02 -.481E+02 0.833E+00 0.295E+01 0.133E+01 0.285E-01 -.441E-02 -.140E-01
0.175E+03 -.139E+03 -.229E+02 -.177E+03 0.142E+03 0.238E+02 0.209E+01 -.217E+01 -.821E+00 -.381E-01 -.427E-01 0.107E-01
0.616E+02 0.708E+02 -.137E+03 -.611E+02 -.718E+02 0.139E+03 -.425E+00 0.948E+00 -.228E+01 -.619E-02 0.106E-01 -.283E-01
0.895E+02 0.178E+03 0.111E+01 -.894E+02 -.180E+03 -.216E+01 -.784E-01 0.212E+01 0.107E+01 -.870E-02 0.302E-01 -.470E-02
-.131E+03 -.147E+01 -.463E+02 0.133E+03 0.321E+01 0.491E+02 -.182E+01 -.174E+01 -.286E+01 0.631E-02 -.346E-02 0.862E-03
-.133E+03 -.771E+02 -.324E+02 0.136E+03 0.756E+02 0.347E+02 -.231E+01 0.151E+01 -.226E+01 0.225E-02 -.361E-02 0.572E-03
-.145E+02 0.405E+02 0.189E+03 0.132E+02 -.420E+02 -.192E+03 0.128E+01 0.144E+01 0.357E+01 0.762E-03 -.255E-01 0.354E-02
0.328E+02 0.137E+03 -.681E+02 -.346E+02 -.139E+03 0.697E+02 0.174E+01 0.115E+01 -.164E+01 -.504E-02 -.121E-01 -.389E-01
-.143E+03 0.156E+03 -.508E+02 0.145E+03 -.157E+03 0.518E+02 -.171E+01 0.102E+01 -.942E+00 -.274E-01 0.998E-03 -.142E-02
0.906E+02 -.201E+03 -.278E+03 -.117E+03 0.209E+03 0.305E+03 0.264E+02 -.739E+01 -.268E+02 0.372E-02 0.120E-01 -.355E-02
0.172E+03 -.663E+02 0.665E+02 -.172E+03 0.647E+02 -.810E+02 0.709E+00 0.168E+01 0.146E+02 -.454E-01 -.346E-01 -.240E-02
0.184E+01 -.172E+03 -.230E+03 -.314E+02 0.174E+03 0.249E+03 0.296E+02 -.185E+01 -.198E+02 0.505E-01 0.915E-02 -.135E-01
0.142E+03 -.229E+03 0.262E+03 -.172E+03 0.248E+03 -.276E+03 0.307E+02 -.199E+02 0.142E+02 0.294E-01 0.186E-02 -.109E-01
0.620E+02 -.661E+02 0.150E+02 -.911E+02 0.457E+02 -.139E+02 0.291E+02 0.204E+02 -.102E+01 0.314E-01 -.487E-02 -.747E-02
-.126E+03 0.640E+02 0.985E+02 0.130E+03 -.659E+02 -.973E+02 -.347E+01 0.195E+01 -.126E+01 0.906E-02 -.198E-01 -.267E-02
0.868E+02 -.252E+03 0.323E+02 -.100E+03 0.223E+03 -.341E+02 0.133E+02 0.292E+02 0.185E+01 0.136E-01 -.848E-03 -.289E-02
-.224E+03 -.211E+03 0.190E+03 0.217E+03 0.200E+03 -.226E+03 0.662E+01 0.111E+02 0.359E+02 0.445E-02 0.365E-02 0.980E-04
0.131E+03 0.520E+02 -.531E+02 -.131E+03 -.530E+02 0.535E+02 -.700E+00 0.940E+00 -.355E+00 -.739E-02 -.222E-02 -.103E-01
0.144E+03 0.103E+03 0.162E+03 -.145E+03 -.118E+03 -.160E+03 0.130E+01 0.149E+02 -.135E+01 -.554E-02 -.113E-01 0.953E-02
0.193E+03 -.202E+02 -.108E+03 -.189E+03 0.112E+02 0.119E+03 -.412E+01 0.902E+01 -.113E+02 0.216E-02 -.729E-02 0.104E-02
-.668E+02 0.133E+03 0.327E+02 0.670E+02 -.134E+03 -.333E+02 -.938E-01 0.913E+00 0.540E+00 -.172E-01 -.832E-02 -.894E-02
-.253E+03 0.605E+02 0.565E+02 0.256E+03 -.718E+02 -.514E+02 -.305E+01 0.113E+02 -.515E+01 -.154E-01 -.124E-02 0.839E-03
0.704E+02 0.178E+03 0.803E+02 -.760E+02 -.183E+03 -.673E+02 0.556E+01 0.441E+01 -.130E+02 -.578E-02 -.492E-02 0.126E-01
0.412E+02 0.362E+02 0.707E+02 -.426E+02 -.395E+02 -.744E+02 0.142E+01 0.337E+01 0.378E+01 -.657E-02 -.123E-01 -.175E-01
0.537E+02 -.715E+02 0.391E+02 -.559E+02 0.761E+02 -.403E+02 0.221E+01 -.462E+01 0.128E+01 -.963E-02 0.160E-01 -.977E-02
-.586E+02 -.637E+02 -.348E+02 0.659E+02 0.669E+02 0.337E+02 -.735E+01 -.315E+01 0.106E+01 0.316E-01 0.144E-01 -.226E-02
0.150E+02 0.759E+02 0.284E+02 -.163E+02 -.797E+02 -.320E+02 0.126E+01 0.380E+01 0.358E+01 -.521E-02 -.187E-01 -.128E-01
0.197E+02 0.454E+02 -.703E+02 -.220E+02 -.468E+02 0.749E+02 0.228E+01 0.138E+01 -.467E+01 -.918E-02 -.107E-01 0.192E-01
-.497E+02 0.376E+02 -.333E+02 0.550E+02 -.377E+02 0.341E+02 -.530E+01 0.152E+00 -.775E+00 0.224E-01 -.729E-02 0.481E-02
-.341E+02 0.242E+02 0.737E+00 0.395E+02 -.233E+02 -.973E+00 -.540E+01 -.944E+00 0.239E+00 0.887E-02 -.255E-02 -.213E-02
0.273E+02 0.502E+02 0.633E+02 -.287E+02 -.526E+02 -.680E+02 0.135E+01 0.240E+01 0.462E+01 0.204E-02 -.669E-02 -.782E-02
0.810E+01 0.673E+02 -.420E+02 -.908E+01 -.709E+02 0.460E+02 0.919E+00 0.351E+01 -.401E+01 0.384E-02 -.818E-02 0.225E-02
-.794E+02 -.497E+02 -.490E+02 0.872E+02 0.519E+02 0.499E+02 -.786E+01 -.229E+01 -.947E+00 0.140E-01 0.310E-02 0.235E-03
-.585E+02 -.297E+02 0.625E+02 0.664E+02 0.296E+02 -.645E+02 -.793E+01 0.616E-01 0.195E+01 0.108E-01 -.246E-03 -.381E-02
0.267E+02 -.496E+02 -.382E+02 -.267E+02 0.515E+02 0.407E+02 0.516E-01 -.186E+01 -.246E+01 -.453E-02 -.538E-02 -.672E-03
0.544E+02 -.402E+02 0.319E+02 -.562E+02 0.414E+02 -.341E+02 0.179E+01 -.117E+01 0.224E+01 -.223E-02 -.519E-02 0.696E-03
0.228E+02 0.527E+02 -.278E+02 -.232E+02 -.558E+02 0.283E+02 0.424E+00 0.304E+01 -.491E+00 -.439E-03 0.341E-02 -.228E-02
-.671E+01 -.644E+01 -.515E+02 0.870E+01 0.765E+01 0.536E+02 -.199E+01 -.121E+01 -.208E+01 -.365E-02 -.116E-02 -.265E-02
-.118E+02 0.555E+02 -.203E+01 0.144E+02 -.570E+02 0.223E+01 -.267E+01 0.153E+01 -.191E+00 -.449E-02 0.235E-02 -.220E-02
0.483E+02 0.504E+02 -.469E+01 -.506E+02 -.522E+02 0.550E+01 0.231E+01 0.187E+01 -.805E+00 0.169E-02 0.462E-02 -.215E-02
-.303E+02 -.307E+01 0.685E+02 0.361E+02 0.508E+01 -.724E+02 -.575E+01 -.200E+01 0.387E+01 -.142E-01 -.583E-02 0.850E-02
0.885E+02 -.226E+02 0.490E+02 -.945E+02 0.258E+02 -.514E+02 0.596E+01 -.324E+01 0.239E+01 0.127E-01 -.822E-02 0.577E-02
0.338E+02 -.794E+02 -.320E+02 -.339E+02 0.864E+02 0.337E+02 0.169E+00 -.699E+01 -.169E+01 -.302E-03 -.144E-01 -.293E-02
0.933E+02 0.173E+02 0.231E+02 -.993E+02 -.193E+02 -.266E+02 0.596E+01 0.199E+01 0.346E+01 0.114E-01 0.338E-02 0.648E-02
-.988E+02 0.151E+02 -.687E+01 0.104E+03 -.168E+02 0.812E+01 -.483E+01 0.175E+01 -.126E+01 -.207E-02 -.110E-03 -.514E-03
-.369E+02 -.867E+01 0.836E+02 0.368E+02 0.871E+01 -.889E+02 0.146E+00 -.335E-01 0.529E+01 -.182E-03 -.825E-03 0.151E-02
0.836E+01 -.893E+02 0.914E+01 -.764E+01 0.969E+02 -.963E+01 -.713E+00 -.760E+01 0.482E+00 0.327E-02 -.446E-03 -.851E-03
-.778E+02 0.381E+02 -.390E+02 0.825E+02 -.408E+02 0.393E+02 -.466E+01 0.266E+01 -.302E+00 -.251E-02 0.290E-03 -.829E-03
0.171E+02 0.507E+02 -.564E+02 -.210E+02 -.542E+02 0.579E+02 0.386E+01 0.348E+01 -.149E+01 0.368E-02 0.240E-03 -.171E-02
-.247E+02 -.297E+02 -.774E+02 0.248E+02 0.336E+02 0.811E+02 -.101E+00 -.390E+01 -.368E+01 0.117E-02 -.296E-02 -.220E-02
-.153E+02 -.769E+02 -.411E+02 0.145E+02 0.820E+02 0.425E+02 0.770E+00 -.512E+01 -.140E+01 0.100E-02 -.991E-03 -.253E-03
-.867E+02 -.599E+01 -.331E+02 0.919E+02 0.488E+01 0.339E+02 -.522E+01 0.112E+01 -.752E+00 -.980E-03 0.281E-03 -.186E-04
0.557E+00 0.615E+01 -.708E+02 -.333E+01 -.912E+01 0.744E+02 0.278E+01 0.296E+01 -.355E+01 0.168E-02 0.505E-03 -.681E-03
0.417E+02 -.123E+03 0.889E+01 -.447E+02 0.131E+03 -.937E+01 0.302E+01 -.776E+01 0.475E+00 0.126E-02 0.105E-02 -.441E-03
-.826E+02 -.960E+02 -.179E+02 0.873E+02 0.102E+03 0.209E+02 -.472E+01 -.617E+01 -.299E+01 0.102E-02 0.111E-02 0.277E-03
0.345E+02 0.932E+01 0.466E+02 -.374E+02 -.936E+01 -.475E+02 0.296E+01 0.518E-01 0.908E+00 0.242E-02 -.471E-02 0.229E-03
-.320E+02 -.485E+01 0.642E+02 0.338E+02 0.552E+01 -.666E+02 -.181E+01 -.657E+00 0.242E+01 -.198E-02 -.256E-02 0.159E-02
-.130E+02 0.541E+02 -.348E+02 0.142E+02 -.562E+02 0.368E+02 -.117E+01 0.211E+01 -.190E+01 -.273E-02 0.136E-02 -.617E-02
0.330E+02 0.196E+02 -.228E+02 -.353E+02 -.181E+02 0.242E+02 0.232E+01 -.156E+01 -.138E+01 0.302E-02 -.423E-02 -.619E-02
-.375E+02 0.240E+02 -.494E+02 0.381E+02 -.238E+02 0.524E+02 -.566E+00 -.219E+00 -.300E+01 -.261E-02 -.543E-04 -.106E-02
-.324E+02 0.597E+02 0.877E+01 0.327E+02 -.626E+02 -.961E+01 -.274E+00 0.294E+01 0.846E+00 -.386E-02 0.904E-03 -.311E-03
-.756E+02 -.483E+02 -.251E+02 0.786E+02 0.540E+02 0.283E+02 -.294E+01 -.575E+01 -.327E+01 -.453E-03 0.229E-02 0.174E-02
-.475E+02 0.595E+01 0.875E+02 0.482E+02 -.559E+01 -.946E+02 -.698E+00 -.358E+00 0.718E+01 -.188E-02 -.265E-03 -.339E-02
0.598E+02 -.422E+01 0.612E+02 -.646E+02 0.745E+01 -.655E+02 0.482E+01 -.321E+01 0.427E+01 0.173E-01 -.119E-01 0.157E-01
-.313E+02 0.783E+02 0.505E+02 0.350E+02 -.834E+02 -.541E+02 -.363E+01 0.510E+01 0.352E+01 -.135E-01 0.182E-01 0.132E-01
-----------------------------------------------------------------------------------------------
-.104E+03 -.551E+02 0.614E+01 0.327E-12 -.114E-12 0.711E-13 0.104E+03 0.553E+02 -.597E+01 0.558E-01 -.266E+00 -.179E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96560 11.32190 6.19081 -0.031029 0.009909 -0.015198
10.84017 9.08623 8.36790 -0.007260 -0.002136 0.013239
13.71662 9.90010 5.90258 -0.040954 -0.018143 0.012290
18.77698 12.53263 5.25590 0.027354 0.030623 0.000314
17.79228 10.64285 7.54327 0.001124 0.011995 -0.000017
19.12708 14.63976 7.56520 0.014007 0.004851 -0.002174
10.27251 10.79137 7.84935 0.017412 0.015341 -0.028606
12.81333 11.52423 6.12520 -0.054446 0.022133 -0.007664
7.11385 10.84912 8.35949 -0.000592 0.020015 -0.006920
5.85347 9.11869 10.48428 0.012739 -0.001012 0.006702
6.54169 7.93110 7.74526 0.003243 -0.007891 0.009309
17.48405 11.29120 5.82001 0.040371 -0.004702 -0.005869
18.59281 14.30113 5.80549 0.032446 0.015612 -0.005630
17.28635 8.78723 3.72048 -0.004766 -0.034131 0.007093
16.35350 6.09787 4.71710 -0.044888 -0.051536 -0.080276
19.29923 6.71690 4.74373 -0.044537 -0.004780 0.029945
10.67129 11.92474 8.98969 0.012542 -0.007487 -0.010705
8.62324 10.76170 7.73980 -0.010990 -0.002039 0.014999
13.20427 12.23226 7.60631 0.023825 -0.046980 -0.024723
13.18476 12.56501 4.88001 0.028914 -0.075100 -0.003468
16.01485 12.07812 5.74262 0.009304 0.031320 0.011682
17.47463 10.00286 4.80976 -0.024246 0.045903 0.008508
16.94655 14.60351 5.63647 0.020821 -0.000554 -0.001520
19.41199 15.29355 4.75464 0.018333 0.013523 -0.001175
6.52688 9.28559 8.87202 -0.011991 -0.017529 0.006279
6.35876 8.35457 6.08911 0.001237 -0.000373 -0.002007
4.33943 9.89808 10.78866 0.009471 0.003004 -0.004285
17.66168 7.22515 4.36737 0.039962 0.054287 0.007584
20.52999 7.63944 3.97582 0.027775 0.024114 -0.034975
15.63802 5.23498 3.41012 0.016049 0.028666 0.090062
10.67366 10.60616 5.40249 -0.014803 0.028922 0.035969
10.50544 12.29273 5.93152 0.004066 -0.050269 0.012192
11.56744 12.29208 8.84136 -0.023947 -0.018223 0.003843
10.58134 8.31407 7.62759 -0.003579 0.009270 0.006322
10.36935 8.80866 9.32333 -0.000934 -0.006048 -0.006684
11.93029 9.06208 8.51807 -0.022661 0.004352 0.001136
14.79525 10.08374 5.86072 0.010740 -0.056629 0.001062
13.43047 9.41444 4.95823 -0.052956 -0.010081 -0.012606
13.52219 9.19431 6.72104 -0.057093 -0.027566 0.028607
14.13607 12.49390 7.69883 -0.012953 -0.043283 -0.001438
14.13562 12.54291 4.66408 -0.015124 -0.042733 -0.021696
7.06320 11.73238 9.56385 -0.006661 0.007063 0.005286
6.24573 11.41014 7.28535 -0.010967 0.003071 0.001826
5.65256 7.65727 10.69852 0.006830 -0.000676 -0.000963
6.79921 9.70352 11.47498 0.005102 -0.000691 -0.005622
7.83933 7.19841 7.83370 -0.004712 0.002838 0.000849
5.41223 7.04070 8.14597 0.001646 0.006925 -0.003301
7.16892 8.64977 5.55012 0.014083 0.004170 -0.009210
5.51964 8.82506 5.75898 -0.012767 0.010423 -0.006095
4.31583 10.89073 11.01171 0.005575 0.008636 0.002165
3.49865 9.62298 10.28521 -0.002694 -0.005890 -0.002732
19.78273 12.17330 5.52925 0.034096 0.014905 -0.012091
18.73676 12.54645 4.15176 0.028674 0.006089 -0.009401
16.13607 13.05908 5.68097 0.006361 0.000003 -0.001904
18.75168 10.10607 7.59566 0.006780 -0.004921 0.004602
17.00203 9.93711 7.84022 -0.018591 0.001157 -0.008739
17.81465 11.45299 8.28735 0.001340 0.012944 0.011562
18.96778 15.69521 7.83703 0.006367 -0.000001 0.004272
20.19413 14.41086 7.70646 0.015062 0.001849 0.020307
18.55570 14.02824 8.27999 0.002808 -0.000698 -0.013063
16.61840 15.51469 5.58786 0.017223 0.005121 -0.003715
19.95190 16.00441 5.13108 0.019043 0.029715 -0.005861
15.85859 8.74396 3.28732 -0.006632 0.010697 0.001721
18.16395 9.10475 2.55776 0.003151 0.011836 0.005522
16.95113 5.08191 5.63405 0.005506 0.004799 0.007875
15.24884 6.85609 5.36547 -0.009571 0.011633 0.007288
19.57856 6.83769 6.20672 0.005376 0.004003 -0.003749
19.41535 5.28843 4.32134 -0.002327 0.008351 -0.000112
20.93255 8.45348 4.43003 0.005041 0.001102 0.002118
20.62032 7.69743 2.96494 -0.006360 0.000342 0.015970
14.96821 5.69517 2.79899 -0.013166 0.010364 -0.018390
16.16007 4.52346 2.90496 0.012396 -0.009774 -0.015918
-----------------------------------------------------------------------------------
total drift: 0.014275 0.024281 -0.014959
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.6261519831 eV
energy without entropy= -383.6709596248 energy(sigma->0) = -383.64108786
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.497 0.013 2.181
2 0.672 1.506 0.017 2.195
3 0.673 1.509 0.017 2.199
4 0.671 1.495 0.013 2.179
5 0.672 1.505 0.017 2.194
6 0.671 1.505 0.017 2.193
7 0.667 0.959 0.333 1.958
8 0.673 0.960 0.314 1.947
9 0.673 0.967 0.276 1.916
10 0.679 0.981 0.235 1.895
11 0.680 0.981 0.236 1.896
12 0.664 0.958 0.336 1.958
13 0.672 0.959 0.317 1.949
14 0.671 0.964 0.277 1.912
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.239 1.897
17 1.245 2.950 0.011 4.205
18 1.233 2.981 0.004 4.219
19 1.244 2.945 0.010 4.199
20 1.248 2.939 0.011 4.198
21 1.244 2.950 0.010 4.204
22 1.230 2.989 0.004 4.222
23 1.239 2.960 0.009 4.209
24 1.245 2.945 0.011 4.201
25 0.976 2.185 0.006 3.167
26 0.962 2.238 0.014 3.214
27 0.965 2.229 0.014 3.208
28 0.974 2.196 0.006 3.175
29 0.959 2.244 0.014 3.217
30 0.962 2.237 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.163 0.002 0.000 0.165
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.165
40 0.154 0.006 0.000 0.160
41 0.153 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 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 0.160
54 0.145 0.006 0.000 0.151
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.80 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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): 343.248
User time (sec): 336.821
System time (sec): 6.427
Elapsed time (sec): 343.493
Maximum memory used (kb): 2970180.
Average memory used (kb): N/A
Minor page faults: 283606
Major page faults: 0
Voluntary context switches: 4271