./neb0_image08_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:26:49
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.362 0.526 0.423- 31 1.11 32 1.11 8 1.86 7 1.89
2 0.375 0.416 0.570- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.465 0.516 0.411- 39 1.10 38 1.11 37 1.11 8 1.84
4 0.580 0.357 0.308- 53 1.10 52 1.11 13 1.86 12 1.89
5 0.518 0.392 0.465- 55 1.09 56 1.10 57 1.10 12 1.85
6 0.503 0.258 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.492 0.535- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.416 0.572 0.417- 20 1.67 19 1.68 3 1.84 1 1.86
9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.183 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.388 0.427- 21 1.66 22 1.66 5 1.85 4 1.89
13 0.564 0.268 0.290- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.511 0.459- 63 1.49 64 1.49 22 1.66 28 1.74
15 0.632 0.620 0.596- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.602 0.646 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.347 0.552 0.610- 33 0.98 7 1.65
18 0.291 0.470 0.527- 9 1.64 7 1.65
19 0.418 0.614 0.515- 40 0.97 8 1.68
20 0.416 0.623 0.329- 41 0.97 8 1.67
21 0.607 0.340 0.493- 54 0.98 12 1.66
22 0.597 0.465 0.431- 14 1.66 12 1.66
23 0.579 0.230 0.385- 61 0.97 13 1.68
24 0.593 0.232 0.210- 62 0.97 13 1.67
25 0.219 0.397 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.339 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73
28 0.625 0.592 0.486- 14 1.74 16 1.75 15 1.76
29 0.613 0.626 0.298- 69 1.02 70 1.02 16 1.72
30 0.685 0.640 0.633- 72 1.02 71 1.02 15 1.72
31 0.362 0.485 0.374- 1 1.11
32 0.336 0.562 0.401- 1 1.11
33 0.371 0.584 0.597- 17 0.98
34 0.372 0.375 0.522- 2 1.10
35 0.363 0.398 0.634- 2 1.10
36 0.411 0.427 0.578- 2 1.10
37 0.498 0.540 0.412- 3 1.11
38 0.463 0.483 0.352- 3 1.11
39 0.462 0.485 0.471- 3 1.10
40 0.445 0.641 0.525- 19 0.97
41 0.446 0.627 0.303- 20 0.97
42 0.233 0.521 0.635- 9 1.49
43 0.213 0.502 0.480- 9 1.49
44 0.170 0.321 0.689- 10 1.49
45 0.206 0.417 0.762- 10 1.49
46 0.280 0.305 0.550- 11 1.49
47 0.201 0.274 0.545- 11 1.49
48 0.262 0.363 0.383- 26 1.02
49 0.207 0.350 0.377- 26 1.02
50 0.135 0.489 0.697- 27 1.02
51 0.112 0.435 0.624- 27 1.02
52 0.560 0.389 0.263- 4 1.11
53 0.615 0.363 0.288- 4 1.10
54 0.602 0.294 0.477- 21 0.98
55 0.502 0.422 0.414- 5 1.09
56 0.515 0.418 0.529- 5 1.10
57 0.500 0.344 0.468- 5 1.10
58 0.493 0.205 0.262- 6 1.10
59 0.493 0.282 0.203- 6 1.10
60 0.482 0.281 0.320- 6 1.10
61 0.581 0.182 0.382- 23 0.97
62 0.580 0.228 0.152- 24 0.97
63 0.663 0.482 0.540- 14 1.49
64 0.673 0.511 0.382- 14 1.49
65 0.604 0.682 0.603- 15 1.49
66 0.616 0.567 0.658- 15 1.49
67 0.552 0.645 0.415- 16 1.50
68 0.618 0.715 0.425- 16 1.49
69 0.596 0.588 0.267- 29 1.02
70 0.644 0.630 0.273- 29 1.02
71 0.706 0.602 0.650- 30 1.02
72 0.702 0.679 0.606- 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)
0.362125620 0.525979630 0.423392220
0.375186050 0.416118780 0.569953840
0.464649510 0.516091170 0.411352570
0.579857830 0.357329170 0.308199780
0.518056860 0.392034270 0.464645720
0.502549950 0.257924040 0.266796750
0.343473370 0.492161760 0.534704020
0.415949270 0.572133420 0.417459190
0.238277650 0.475583850 0.557223010
0.182625030 0.392659070 0.680617930
0.234228840 0.326911890 0.524683980
0.576746410 0.388337580 0.427178990
0.563502840 0.268464310 0.290216380
0.640887610 0.510848790 0.459077970
0.632072090 0.619847660 0.596497430
0.601519160 0.645714670 0.407234600
0.346791360 0.552288490 0.610006370
0.290591430 0.469850740 0.526711870
0.418417360 0.613591240 0.514995440
0.416280020 0.622605980 0.329001090
0.607271940 0.340404680 0.493342680
0.597044160 0.465378890 0.430544970
0.578741810 0.229869020 0.384582020
0.593185230 0.231617710 0.210309890
0.218627920 0.396916130 0.588698780
0.235461440 0.339183280 0.411056760
0.135082180 0.440920020 0.673475840
0.625295540 0.591956260 0.485817450
0.612707710 0.626203190 0.297564840
0.684790220 0.639712330 0.633004530
0.362363630 0.485253540 0.373552820
0.336427250 0.561985020 0.401311190
0.370551830 0.584497550 0.596900680
0.371841040 0.375067340 0.521551200
0.362513920 0.398067730 0.634478830
0.410901860 0.427049110 0.578285290
0.497777470 0.540477030 0.412416430
0.462601640 0.483379470 0.351966210
0.462327320 0.484510080 0.471227460
0.444560060 0.641254750 0.524917590
0.445856670 0.627400790 0.303308110
0.232536120 0.521320230 0.635191510
0.212798250 0.502252750 0.479507500
0.169762500 0.320936030 0.688811010
0.205685940 0.417068400 0.762463940
0.280172410 0.305265730 0.549624540
0.201088840 0.273525140 0.545074950
0.261868530 0.363334730 0.383233360
0.206977820 0.350024330 0.377183160
0.134916670 0.488544070 0.697117370
0.112437550 0.435004500 0.623658730
0.560072110 0.389490050 0.263096310
0.615028580 0.362614220 0.287616710
0.602397680 0.293526930 0.476728440
0.501648550 0.422105410 0.413522420
0.515201700 0.418315430 0.528925660
0.500475240 0.343757210 0.468358670
0.493267420 0.204800420 0.262184930
0.493241610 0.282032040 0.203422860
0.482148290 0.280727610 0.319634630
0.581485220 0.181545750 0.382408180
0.579930690 0.227502370 0.151676910
0.662924840 0.482182500 0.539553330
0.672530440 0.510540280 0.382368870
0.604415070 0.681808030 0.602745470
0.615567420 0.566687160 0.657914490
0.551746270 0.644905720 0.414527180
0.618472510 0.714536330 0.424916790
0.596194070 0.588002940 0.267090000
0.644302080 0.630098450 0.273096210
0.706092830 0.602480280 0.650486020
0.701725670 0.678610800 0.605683390
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)
0.36212562 0.52597963 0.42339222
0.37518605 0.41611878 0.56995384
0.46464951 0.51609117 0.41135257
0.57985783 0.35732917 0.30819978
0.51805686 0.39203427 0.46464572
0.50254995 0.25792404 0.26679675
0.34347337 0.49216176 0.53470402
0.41594927 0.57213342 0.41745919
0.23827765 0.47558385 0.55722301
0.18262503 0.39265907 0.68061793
0.23422884 0.32691189 0.52468398
0.57674641 0.38833758 0.42717899
0.56350284 0.26846431 0.29021638
0.64088761 0.51084879 0.45907797
0.63207209 0.61984766 0.59649743
0.60151916 0.64571467 0.40723460
0.34679136 0.55228849 0.61000637
0.29059143 0.46985074 0.52671187
0.41841736 0.61359124 0.51499544
0.41628002 0.62260598 0.32900109
0.60727194 0.34040468 0.49334268
0.59704416 0.46537889 0.43054497
0.57874181 0.22986902 0.38458202
0.59318523 0.23161771 0.21030989
0.21862792 0.39691613 0.58869878
0.23546144 0.33918328 0.41105676
0.13508218 0.44092002 0.67347584
0.62529554 0.59195626 0.48581745
0.61270771 0.62620319 0.29756484
0.68479022 0.63971233 0.63300453
0.36236363 0.48525354 0.37355282
0.33642725 0.56198502 0.40131119
0.37055183 0.58449755 0.59690068
0.37184104 0.37506734 0.52155120
0.36251392 0.39806773 0.63447883
0.41090186 0.42704911 0.57828529
0.49777747 0.54047703 0.41241643
0.46260164 0.48337947 0.35196621
0.46232732 0.48451008 0.47122746
0.44456006 0.64125475 0.52491759
0.44585667 0.62740079 0.30330811
0.23253612 0.52132023 0.63519151
0.21279825 0.50225275 0.47950750
0.16976250 0.32093603 0.68881101
0.20568594 0.41706840 0.76246394
0.28017241 0.30526573 0.54962454
0.20108884 0.27352514 0.54507495
0.26186853 0.36333473 0.38323336
0.20697782 0.35002433 0.37718316
0.13491667 0.48854407 0.69711737
0.11243755 0.43500450 0.62365873
0.56007211 0.38949005 0.26309631
0.61502858 0.36261422 0.28761671
0.60239768 0.29352693 0.47672844
0.50164855 0.42210541 0.41352242
0.51520170 0.41831543 0.52892566
0.50047524 0.34375721 0.46835867
0.49326742 0.20480042 0.26218493
0.49324161 0.28203204 0.20342286
0.48214829 0.28072761 0.31963463
0.58148522 0.18154575 0.38240818
0.57993069 0.22750237 0.15167691
0.66292484 0.48218250 0.53955333
0.67253044 0.51054028 0.38236887
0.60441507 0.68180803 0.60274547
0.61556742 0.56668716 0.65791449
0.55174627 0.64490572 0.41452718
0.61847251 0.71453633 0.42491679
0.59619407 0.58800294 0.26709000
0.64430208 0.63009845 0.27309621
0.70609283 0.60248028 0.65048602
0.70172567 0.67861080 0.60568339
position of ions in cartesian coordinates (Angst):
10.86376860 10.51959260 6.35088330
11.25558150 8.32237560 8.54930760
13.93948530 10.32182340 6.17028855
17.39573490 7.14658340 4.62299670
15.54170580 7.84068540 6.96968580
15.07649850 5.15848080 4.00195125
10.30420110 9.84323520 8.02056030
12.47847810 11.44266840 6.26188785
7.14832950 9.51167700 8.35834515
5.47875090 7.85318140 10.20926895
7.02686520 6.53823780 7.87025970
17.30239230 7.76675160 6.40768485
16.90508520 5.36928620 4.35324570
19.22662830 10.21697580 6.88616955
18.96216270 12.39695320 8.94746145
18.04557480 12.91429340 6.10851900
10.40374080 11.04576980 9.15009555
8.71774290 9.39701480 7.90067805
12.55252080 12.27182480 7.72493160
12.48840060 12.45211960 4.93501635
18.21815820 6.80809360 7.40014020
17.91132480 9.30757780 6.45817455
17.36225430 4.59738040 5.76873030
17.79555690 4.63235420 3.15464835
6.55883760 7.93832260 8.83048170
7.06384320 6.78366560 6.16585140
4.05246540 8.81840040 10.10213760
18.75886620 11.83912520 7.28726175
18.38123130 12.52406380 4.46347260
20.54370660 12.79424660 9.49506795
10.87090890 9.70507080 5.60329230
10.09281750 11.23970040 6.01966785
11.11655490 11.68995100 8.95351020
11.15523120 7.50134680 7.82326800
10.87541760 7.96135460 9.51718245
12.32705580 8.54098220 8.67427935
14.93332410 10.80954060 6.18624645
13.87804920 9.66758940 5.27949315
13.86981960 9.69020160 7.06841190
13.33680180 12.82509500 7.87376385
13.37570010 12.54801580 4.54962165
6.97608360 10.42640460 9.52787265
6.38394750 10.04505500 7.19261250
5.09287500 6.41872060 10.33216515
6.17057820 8.34136800 11.43695910
8.40517230 6.10531460 8.24436810
6.03266520 5.47050280 8.17612425
7.85605590 7.26669460 5.74850040
6.20933460 7.00048660 5.65774740
4.04750010 9.77088140 10.45676055
3.37312650 8.70009000 9.35488095
16.80216330 7.78980100 3.94644465
18.45085740 7.25228440 4.31425065
18.07193040 5.87053860 7.15092660
15.04945650 8.44210820 6.20283630
15.45605100 8.36630860 7.93388490
15.01425720 6.87514420 7.02538005
14.79802260 4.09600840 3.93277395
14.79724830 5.64064080 3.05134290
14.46444870 5.61455220 4.79451945
17.44455660 3.63091500 5.73612270
17.39792070 4.55004740 2.27515365
19.88774520 9.64365000 8.09329995
20.17591320 10.21080560 5.73553305
18.13245210 13.63616060 9.04118205
18.46702260 11.33374320 9.86871735
16.55238810 12.89811440 6.21790770
18.55417530 14.29072660 6.37375185
17.88582210 11.76005880 4.00635000
19.32906240 12.60196900 4.09644315
21.18278490 12.04960560 9.75729030
21.05177010 13.57221600 9.08525085
--------------------------------------------------------------------------------------------------------
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 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2385
Maximum index for augmentation-charges 4251 (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) : 0.1507694E+04 (-0.4354670E+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 = 15693.56246016
-Hartree energ DENC = -21210.72796936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12924830
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00045442
eigenvalues EBANDS = -1045.11954260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1507.69369425 eV
energy without entropy = 1507.69414867 energy(sigma->0) = 1507.69384573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1255881E+04 (-0.1178664E+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 = 15693.56246016
-Hartree energ DENC = -21210.72796936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12924830
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01715183
eigenvalues EBANDS = -2301.01836658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 251.81247653 eV
energy without entropy = 251.79532469 energy(sigma->0) = 251.80675925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6095303E+03 (-0.6050981E+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 = 15693.56246016
-Hartree energ DENC = -21210.72796936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12924830
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02186336
eigenvalues EBANDS = -2910.55337600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.71782136 eV
energy without entropy = -357.73968472 energy(sigma->0) = -357.72510915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7503455E+02 (-0.7469161E+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 = 15693.56246016
-Hartree energ DENC = -21210.72796936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12924830
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03052246
eigenvalues EBANDS = -2985.59658928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.75237554 eV
energy without entropy = -432.78289800 energy(sigma->0) = -432.76254970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1724892E+01 (-0.1721868E+01)
number of electron 184.0000094 magnetization
augmentation part 8.2749891 magnetization
Broyden mixing:
rms(total) = 0.42599E+01 rms(broyden)= 0.42573E+01
rms(prec ) = 0.44196E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -21210.72796936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12924830
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03065427
eigenvalues EBANDS = -2987.32161273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.47726718 eV
energy without entropy = -434.50792145 energy(sigma->0) = -434.48748527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4582893E+02 (-0.1493649E+02)
number of electron 184.0000080 magnetization
augmentation part 6.3817801 magnetization
Broyden mixing:
rms(total) = 0.20820E+01 rms(broyden)= 0.20812E+01
rms(prec ) = 0.21198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -21635.60464274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.38122567
PAW double counting = 10125.51074262 -9980.00114056
entropy T*S EENTRO = 0.04610141
eigenvalues EBANDS = -2536.78479209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.64833994 eV
energy without entropy = -388.69444135 energy(sigma->0) = -388.66370708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3486989E+01 (-0.1244380E+01)
number of electron 184.0000079 magnetization
augmentation part 6.0939985 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
1.2904 1.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -21775.43624606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.54713784
PAW double counting = 15026.39777505 -14881.60053165
entropy T*S EENTRO = 0.04719625
eigenvalues EBANDS = -2400.92084804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.16135086 eV
energy without entropy = -385.20854711 energy(sigma->0) = -385.17708294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1423538E+01 (-0.2351245E+00)
number of electron 184.0000081 magnetization
augmentation part 6.1854409 magnetization
Broyden mixing:
rms(total) = 0.42635E+00 rms(broyden)= 0.42629E+00
rms(prec ) = 0.44442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4782
2.2813 1.0767 1.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -21846.28865185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.54491797
PAW double counting = 17272.92388050 -17128.34514464
entropy T*S EENTRO = 0.01317580
eigenvalues EBANDS = -2332.39015666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73781312 eV
energy without entropy = -383.75098892 energy(sigma->0) = -383.74220505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5512354E+00 (-0.6092110E-01)
number of electron 184.0000081 magnetization
augmentation part 6.1581754 magnetization
Broyden mixing:
rms(total) = 0.94406E-01 rms(broyden)= 0.94344E-01
rms(prec ) = 0.11340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4048
2.2724 1.0381 1.0381 1.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -21926.54304558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.71928752
PAW double counting = 18956.50613532 -18812.22403787
entropy T*S EENTRO = 0.02046632
eigenvalues EBANDS = -2255.46954915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18657768 eV
energy without entropy = -383.20704400 energy(sigma->0) = -383.19339979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5373859E-01 (-0.1195804E-01)
number of electron 184.0000081 magnetization
augmentation part 6.1456747 magnetization
Broyden mixing:
rms(total) = 0.70310E-01 rms(broyden)= 0.70259E-01
rms(prec ) = 0.85303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
2.1937 1.5568 1.0818 1.0818 0.8262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -21947.82843643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28057965
PAW double counting = 19006.11639019 -18861.78423416
entropy T*S EENTRO = 0.03548994
eigenvalues EBANDS = -2234.75679404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13283909 eV
energy without entropy = -383.16832903 energy(sigma->0) = -383.14466907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2268525E-01 (-0.3793855E-02)
number of electron 184.0000081 magnetization
augmentation part 6.1457432 magnetization
Broyden mixing:
rms(total) = 0.55191E-01 rms(broyden)= 0.55104E-01
rms(prec ) = 0.68946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
2.2419 1.4899 1.0856 1.0856 0.8468 0.8468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -21961.59933771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52358728
PAW double counting = 18990.96969389 -18846.57488122
entropy T*S EENTRO = 0.04076384
eigenvalues EBANDS = -2221.27414567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11015384 eV
energy without entropy = -383.15091768 energy(sigma->0) = -383.12374178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.8517815E-02 (-0.6942359E-02)
number of electron 184.0000081 magnetization
augmentation part 6.1446179 magnetization
Broyden mixing:
rms(total) = 0.46574E-01 rms(broyden)= 0.46449E-01
rms(prec ) = 0.59363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
2.3269 2.3269 1.0986 1.0986 0.9342 0.9342 0.4444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -21969.65101931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69322139
PAW double counting = 19001.34589396 -18856.93706836
entropy T*S EENTRO = 0.04224314
eigenvalues EBANDS = -2213.39907259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10163602 eV
energy without entropy = -383.14387916 energy(sigma->0) = -383.11571707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.5033776E-02 (-0.1144017E-01)
number of electron 184.0000081 magnetization
augmentation part 6.1431794 magnetization
Broyden mixing:
rms(total) = 0.78044E-01 rms(broyden)= 0.77797E-01
rms(prec ) = 0.89039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
2.3171 2.3171 1.1415 1.1415 0.8721 0.8721 0.4427 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -21986.74081701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98668922
PAW double counting = 18983.05525752 -18838.59757326
entropy T*S EENTRO = 0.04118947
eigenvalues EBANDS = -2196.64551393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09660225 eV
energy without entropy = -383.13779172 energy(sigma->0) = -383.11033207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7647458E-02 (-0.4033862E-02)
number of electron 184.0000081 magnetization
augmentation part 6.1431941 magnetization
Broyden mixing:
rms(total) = 0.28756E-01 rms(broyden)= 0.28560E-01
rms(prec ) = 0.37581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
2.6830 2.6830 1.0941 1.0941 1.0604 1.0604 0.7203 0.3445 0.3445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -21988.42732895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01693250
PAW double counting = 18984.61370817 -18840.15358457
entropy T*S EENTRO = 0.04114136
eigenvalues EBANDS = -2194.98398906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08895479 eV
energy without entropy = -383.13009615 energy(sigma->0) = -383.10266858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5536046E-02 (-0.9419868E-03)
number of electron 184.0000081 magnetization
augmentation part 6.1411573 magnetization
Broyden mixing:
rms(total) = 0.28699E-01 rms(broyden)= 0.28685E-01
rms(prec ) = 0.35270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2471
3.0637 2.5718 1.2052 1.2052 1.0724 1.0724 0.8102 0.8102 0.3301 0.3301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22001.53534771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20341922
PAW double counting = 18964.40270482 -18819.91863903
entropy T*S EENTRO = 0.04131116
eigenvalues EBANDS = -2182.09210505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09449084 eV
energy without entropy = -383.13580199 energy(sigma->0) = -383.10826122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6983293E-02 (-0.3661874E-03)
number of electron 184.0000081 magnetization
augmentation part 6.1399273 magnetization
Broyden mixing:
rms(total) = 0.12102E-01 rms(broyden)= 0.11956E-01
rms(prec ) = 0.17386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
3.3371 2.5031 1.4049 1.4049 1.1285 1.1285 0.9968 0.7622 0.7622 0.3297
0.3297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22007.80712151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26725158
PAW double counting = 18954.85970619 -18810.37120570
entropy T*S EENTRO = 0.04235540
eigenvalues EBANDS = -2175.89662583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10147413 eV
energy without entropy = -383.14382953 energy(sigma->0) = -383.11559260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1267847E-01 (-0.2675034E-03)
number of electron 184.0000081 magnetization
augmentation part 6.1404449 magnetization
Broyden mixing:
rms(total) = 0.10755E-01 rms(broyden)= 0.10733E-01
rms(prec ) = 0.14230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3865
4.2510 2.4073 2.0147 1.3240 1.3240 1.1129 1.1129 0.8721 0.7786 0.7786
0.3308 0.3308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22014.58686988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31035806
PAW double counting = 18944.76659301 -18800.27343079
entropy T*S EENTRO = 0.04298091
eigenvalues EBANDS = -2169.17794966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11415260 eV
energy without entropy = -383.15713351 energy(sigma->0) = -383.12847957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1179326E-01 (-0.2880677E-03)
number of electron 184.0000081 magnetization
augmentation part 6.1397797 magnetization
Broyden mixing:
rms(total) = 0.65306E-02 rms(broyden)= 0.65131E-02
rms(prec ) = 0.80592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
5.1449 2.5744 2.3851 1.2119 1.2119 1.0815 1.0815 0.8910 0.8910 0.9997
0.7697 0.3307 0.3307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22022.01009615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36171077
PAW double counting = 18937.77944398 -18793.28519620
entropy T*S EENTRO = 0.04326183
eigenvalues EBANDS = -2161.81923584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12594587 eV
energy without entropy = -383.16920770 energy(sigma->0) = -383.14036648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5656538E-02 (-0.1305320E-03)
number of electron 184.0000081 magnetization
augmentation part 6.1391047 magnetization
Broyden mixing:
rms(total) = 0.66142E-02 rms(broyden)= 0.65973E-02
rms(prec ) = 0.76577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
5.3330 2.5846 2.4493 1.3046 1.3046 1.0601 1.0601 1.0550 0.9080 0.9080
0.6999 0.6999 0.3306 0.3306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22024.60688266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37341580
PAW double counting = 18935.20114019 -18790.70697996
entropy T*S EENTRO = 0.04384457
eigenvalues EBANDS = -2159.24030609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13160241 eV
energy without entropy = -383.17544698 energy(sigma->0) = -383.14621726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4252023E-02 (-0.2470068E-04)
number of electron 184.0000081 magnetization
augmentation part 6.1392339 magnetization
Broyden mixing:
rms(total) = 0.44920E-02 rms(broyden)= 0.44906E-02
rms(prec ) = 0.53606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
6.2452 2.8108 2.4253 1.5425 1.5425 0.9797 0.9797 1.0505 1.0505 1.0184
0.8898 0.8236 0.8236 0.3306 0.3306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22025.36847850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36981334
PAW double counting = 18938.70438841 -18794.20931045
entropy T*S EENTRO = 0.04405394
eigenvalues EBANDS = -2158.48048691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13585443 eV
energy without entropy = -383.17990836 energy(sigma->0) = -383.15053907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5455469E-02 (-0.3314561E-04)
number of electron 184.0000081 magnetization
augmentation part 6.1393405 magnetization
Broyden mixing:
rms(total) = 0.25274E-02 rms(broyden)= 0.25116E-02
rms(prec ) = 0.30658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5460
6.7537 3.0147 2.3733 1.4470 1.4470 1.3279 1.1452 1.1452 1.0082 1.0082
0.9020 0.9020 0.8000 0.8000 0.3306 0.3306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22026.56848585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36607879
PAW double counting = 18941.63380547 -18797.13751668
entropy T*S EENTRO = 0.04440364
eigenvalues EBANDS = -2157.28376102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14130990 eV
energy without entropy = -383.18571354 energy(sigma->0) = -383.15611111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2899618E-02 (-0.2067085E-04)
number of electron 184.0000081 magnetization
augmentation part 6.1393525 magnetization
Broyden mixing:
rms(total) = 0.17945E-02 rms(broyden)= 0.17878E-02
rms(prec ) = 0.22697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
6.9081 3.1715 2.3535 1.5709 1.5709 1.4144 1.0462 1.0462 1.1629 1.1629
0.8936 0.8936 0.8223 0.7921 0.7921 0.3306 0.3306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22026.87243872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35937262
PAW double counting = 18942.54617938 -18798.04958170
entropy T*S EENTRO = 0.04500137
eigenvalues EBANDS = -2156.97690823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14420952 eV
energy without entropy = -383.18921089 energy(sigma->0) = -383.15920997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1680126E-02 (-0.9746489E-05)
number of electron 184.0000081 magnetization
augmentation part 6.1392149 magnetization
Broyden mixing:
rms(total) = 0.15251E-02 rms(broyden)= 0.15220E-02
rms(prec ) = 0.19692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
7.0697 3.2481 2.3308 1.7591 1.7591 1.2912 1.1764 1.1764 0.9774 0.9774
0.9998 0.9998 0.8134 0.8134 0.7663 0.7663 0.3306 0.3306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.03772584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35664118
PAW double counting = 18943.44092500 -18798.94448058
entropy T*S EENTRO = 0.04560433
eigenvalues EBANDS = -2156.81101947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14588964 eV
energy without entropy = -383.19149397 energy(sigma->0) = -383.16109108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5490754E-03 (-0.4000619E-05)
number of electron 184.0000081 magnetization
augmentation part 6.1391788 magnetization
Broyden mixing:
rms(total) = 0.16928E-02 rms(broyden)= 0.16896E-02
rms(prec ) = 0.21023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4901
7.1033 3.2756 2.2736 1.7149 1.7149 1.3602 1.0221 1.0221 1.1693 1.1693
1.0015 1.0015 0.8304 0.8304 0.7661 0.7661 0.3306 0.3306 0.6299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.09673914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35529107
PAW double counting = 18943.21596892 -18798.71948094
entropy T*S EENTRO = 0.04602243
eigenvalues EBANDS = -2156.75166682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14643872 eV
energy without entropy = -383.19246115 energy(sigma->0) = -383.16177953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1077266E-03 (-0.1031470E-05)
number of electron 184.0000081 magnetization
augmentation part 6.1391719 magnetization
Broyden mixing:
rms(total) = 0.18029E-02 rms(broyden)= 0.18026E-02
rms(prec ) = 0.21530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5294
7.2697 3.2946 1.9817 2.2054 2.2054 1.4764 1.4764 1.0382 1.0382 1.1431
1.1431 0.8899 0.8899 0.9757 0.9757 0.7933 0.7933 0.3306 0.3306 0.3369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.09515890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35561930
PAW double counting = 18943.14286396 -18798.64636171
entropy T*S EENTRO = 0.04575649
eigenvalues EBANDS = -2156.75321589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14633099 eV
energy without entropy = -383.19208748 energy(sigma->0) = -383.16158315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.8989798E-04 (-0.2619274E-05)
number of electron 184.0000081 magnetization
augmentation part 6.1391638 magnetization
Broyden mixing:
rms(total) = 0.18906E-02 rms(broyden)= 0.18893E-02
rms(prec ) = 0.21852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6354
7.4832 4.1916 3.6083 2.2176 2.2176 1.5080 1.5080 1.0393 1.0393 1.1472
1.1472 1.0112 1.0112 0.8918 0.8918 0.7656 0.7656 0.3306 0.3306 0.6815
0.5566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.08213139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35548445
PAW double counting = 18942.85340332 -18798.35669843
entropy T*S EENTRO = 0.04522644
eigenvalues EBANDS = -2156.76569123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14624109 eV
energy without entropy = -383.19146753 energy(sigma->0) = -383.16131657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2793075E-03 (-0.1246125E-04)
number of electron 184.0000081 magnetization
augmentation part 6.1391646 magnetization
Broyden mixing:
rms(total) = 0.14544E-02 rms(broyden)= 0.14453E-02
rms(prec ) = 0.16660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6897
7.7012 5.1768 3.8778 2.3833 2.3833 1.4759 1.4759 1.0642 1.0642 0.9923
0.9923 1.0883 1.0883 0.9765 0.9765 0.8798 0.8798 0.7948 0.7948 0.3306
0.3306 0.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.06841084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35476223
PAW double counting = 18943.09800323 -18798.60140952
entropy T*S EENTRO = 0.04417233
eigenvalues EBANDS = -2156.77780359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14652040 eV
energy without entropy = -383.19069273 energy(sigma->0) = -383.16124451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5306899E-03 (-0.1252756E-04)
number of electron 184.0000081 magnetization
augmentation part 6.1391911 magnetization
Broyden mixing:
rms(total) = 0.13674E-02 rms(broyden)= 0.13624E-02
rms(prec ) = 0.15398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6845
7.7532 5.9406 3.9829 2.4073 2.4073 1.4660 1.4660 1.0841 1.0841 0.9594
0.9594 1.1209 1.1209 1.0140 0.9998 0.8646 0.8646 0.7863 0.7863 0.3306
0.3306 0.5076 0.5076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.05741382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35398423
PAW double counting = 18943.74653327 -18799.24984943
entropy T*S EENTRO = 0.04343480
eigenvalues EBANDS = -2156.78790589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14705109 eV
energy without entropy = -383.19048589 energy(sigma->0) = -383.16152936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1904980E-03 (-0.6094081E-05)
number of electron 184.0000081 magnetization
augmentation part 6.1391683 magnetization
Broyden mixing:
rms(total) = 0.14552E-02 rms(broyden)= 0.14530E-02
rms(prec ) = 0.16226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6617
7.7925 6.4130 3.9790 2.4324 2.4324 1.4683 1.4683 1.0888 1.0888 0.9319
0.9319 1.1291 1.1291 1.0077 1.0077 0.8701 0.8701 0.7891 0.7891 0.3306
0.3306 0.5789 0.5789 0.4436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.02402506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35383744
PAW double counting = 18943.76074134 -18799.26402689
entropy T*S EENTRO = 0.04289514
eigenvalues EBANDS = -2156.82082932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14724159 eV
energy without entropy = -383.19013673 energy(sigma->0) = -383.16153997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1119022E-03 (-0.3100252E-05)
number of electron 184.0000081 magnetization
augmentation part 6.1392190 magnetization
Broyden mixing:
rms(total) = 0.16281E-02 rms(broyden)= 0.16267E-02
rms(prec ) = 0.17656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6368
7.7949 6.8931 3.9875 2.4351 2.4351 1.4770 1.4770 1.0125 1.0125 1.0794
1.0794 1.1246 1.1246 1.0024 1.0024 0.8663 0.8663 0.7901 0.7901 0.3306
0.3306 0.6500 0.6500 0.4460 0.2621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22026.98158979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35349119
PAW double counting = 18943.29694816 -18798.80011578
entropy T*S EENTRO = 0.04248376
eigenvalues EBANDS = -2156.86273679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14735349 eV
energy without entropy = -383.18983725 energy(sigma->0) = -383.16151474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.2334105E-04 (-0.2292934E-05)
number of electron 184.0000081 magnetization
augmentation part 6.1391742 magnetization
Broyden mixing:
rms(total) = 0.17181E-02 rms(broyden)= 0.17176E-02
rms(prec ) = 0.18603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6938
8.6338 7.8182 4.0421 2.4532 2.4532 1.3048 1.3048 1.4686 1.4686 1.0690
1.0690 1.1375 1.1375 1.0608 0.9593 0.8548 0.8548 0.7894 0.7894 0.7885
0.7885 0.3306 0.3306 0.4848 0.3931 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22026.95879078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35357290
PAW double counting = 18943.25650868 -18798.75971107
entropy T*S EENTRO = 0.04225145
eigenvalues EBANDS = -2156.88537377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14737683 eV
energy without entropy = -383.18962828 energy(sigma->0) = -383.16146065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.3557682E-04 (-0.2892645E-05)
number of electron 184.0000081 magnetization
augmentation part 6.1391669 magnetization
Broyden mixing:
rms(total) = 0.19258E-02 rms(broyden)= 0.19250E-02
rms(prec ) = 0.20646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6017
7.8210 7.0035 4.0383 2.4541 2.4541 0.7822 1.2564 1.2564 1.4748 1.4748
1.0886 1.0886 1.1565 1.1565 1.0356 0.9851 0.8490 0.8490 0.8055 0.8055
0.7843 0.7843 0.3306 0.3306 0.5006 0.4126 0.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22026.91116812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35372283
PAW double counting = 18943.01542087 -18798.51867235
entropy T*S EENTRO = 0.04175495
eigenvalues EBANDS = -2156.93263635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14741241 eV
energy without entropy = -383.18916736 energy(sigma->0) = -383.16133073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1071621E-03 (-0.9375960E-05)
number of electron 184.0000081 magnetization
augmentation part 6.1391895 magnetization
Broyden mixing:
rms(total) = 0.19493E-02 rms(broyden)= 0.19461E-02
rms(prec ) = 0.20861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
7.8208 6.0648 4.0223 1.8179 2.4500 2.4500 1.4094 1.4094 1.4581 1.4581
1.0952 1.0952 1.1699 1.1699 1.0225 1.0225 0.8733 0.8733 0.7994 0.7994
0.7805 0.7805 0.3306 0.3306 0.4571 0.4578 0.4578 0.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.00940487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35287927
PAW double counting = 18942.75446964 -18798.25765299
entropy T*S EENTRO = 0.04281188
eigenvalues EBANDS = -2156.83478825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14751957 eV
energy without entropy = -383.19033145 energy(sigma->0) = -383.16179020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.7407486E-04 (-0.1654009E-04)
number of electron 184.0000081 magnetization
augmentation part 6.1391587 magnetization
Broyden mixing:
rms(total) = 0.19184E-02 rms(broyden)= 0.19166E-02
rms(prec ) = 0.20205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6263
7.9451 4.7038 4.7038 4.3490 2.3845 2.3845 1.4175 1.4175 1.3747 1.3747
1.3677 1.1192 1.1192 1.2163 1.2163 0.9266 0.9266 0.9901 0.7867 0.7867
0.7621 0.7621 0.6700 0.6700 0.3306 0.3306 0.4594 0.3956 0.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.07103661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35298701
PAW double counting = 18942.35850384 -18797.86180809
entropy T*S EENTRO = 0.04352930
eigenvalues EBANDS = -2156.77393485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14759365 eV
energy without entropy = -383.19112294 energy(sigma->0) = -383.16210341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.2866373E-03 (-0.2730425E-04)
number of electron 184.0000081 magnetization
augmentation part 6.1391407 magnetization
Broyden mixing:
rms(total) = 0.29059E-02 rms(broyden)= 0.28899E-02
rms(prec ) = 0.31424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6515
7.9454 5.5871 5.5871 4.3689 2.3871 2.3871 1.4473 1.4473 1.3818 1.3647
1.3647 1.1247 1.1247 1.2515 1.2515 0.9418 0.9418 0.9798 0.7996 0.7996
0.7707 0.7707 0.7030 0.7030 0.3306 0.3306 0.4888 0.4070 0.2715 0.2863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.27695807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35293504
PAW double counting = 18942.58586100 -18798.08956004
entropy T*S EENTRO = 0.04579104
eigenvalues EBANDS = -2156.57011501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14788028 eV
energy without entropy = -383.19367132 energy(sigma->0) = -383.16314396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2005716E-03 (-0.7027701E-04)
number of electron 184.0000081 magnetization
augmentation part 6.1390097 magnetization
Broyden mixing:
rms(total) = 0.57762E-02 rms(broyden)= 0.57551E-02
rms(prec ) = 0.62862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5466
8.0691 4.1836 4.1836 4.4484 2.3995 2.3995 0.6739 1.3362 1.3362 1.5121
1.4069 1.4069 1.1577 1.1577 1.1715 1.1715 0.9679 0.9679 0.9807 0.7974
0.7974 0.8107 0.8107 0.7860 0.7860 0.3306 0.3306 0.5085 0.4097 0.3761
0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.49422400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35300874
PAW double counting = 18942.19628922 -18797.70018305
entropy T*S EENTRO = 0.04884501
eigenvalues EBANDS = -2156.35558138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14767971 eV
energy without entropy = -383.19652472 energy(sigma->0) = -383.16396138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3322202E-03 (-0.4692558E-04)
number of electron 184.0000081 magnetization
augmentation part 6.1390684 magnetization
Broyden mixing:
rms(total) = 0.25459E-02 rms(broyden)= 0.25182E-02
rms(prec ) = 0.27098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5788
8.2522 4.7398 4.7398 4.8229 2.5647 2.5647 1.7462 1.7462 0.6375 1.2011
1.2011 1.2859 1.1062 1.1062 1.0896 1.0896 0.8037 0.8037 0.9466 0.9466
0.9449 0.9449 0.7791 0.7791 0.7393 0.7393 0.3306 0.3306 0.5112 0.4037
0.3551 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.30736846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35320981
PAW double counting = 18942.82888797 -18798.33257172
entropy T*S EENTRO = 0.04591933
eigenvalues EBANDS = -2156.54025462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14801193 eV
energy without entropy = -383.19393127 energy(sigma->0) = -383.16331838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1074086E-03 (-0.7106462E-05)
number of electron 184.0000081 magnetization
augmentation part 6.1391075 magnetization
Broyden mixing:
rms(total) = 0.37182E-02 rms(broyden)= 0.37137E-02
rms(prec ) = 0.40898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
8.4034 5.0778 3.8172 3.8172 2.6536 2.6536 1.1849 1.7302 1.7302 0.9454
0.9454 1.0513 1.0513 1.3081 1.0778 1.0778 1.1323 1.1323 0.9299 0.9299
0.9627 0.9627 0.7456 0.7456 0.7676 0.7676 0.6901 0.3306 0.3306 0.5215
0.4142 0.3420 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.40630648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35209917
PAW double counting = 18942.37798111 -18797.88152372
entropy T*S EENTRO = 0.04739325
eigenvalues EBANDS = -2156.44192843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14811934 eV
energy without entropy = -383.19551259 energy(sigma->0) = -383.16391709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1625976E-03 (-0.8600690E-05)
number of electron 184.0000081 magnetization
augmentation part 6.1391547 magnetization
Broyden mixing:
rms(total) = 0.22366E-02 rms(broyden)= 0.22278E-02
rms(prec ) = 0.24475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
8.4654 5.1868 2.8184 2.8184 2.2197 2.8512 2.5478 1.6757 1.6757 0.9922
0.9922 1.1370 1.1370 1.3163 1.0721 1.0721 1.0987 1.0987 0.9640 0.9640
0.9262 0.9262 0.7946 0.7946 0.7770 0.7770 0.3306 0.3306 0.6066 0.6066
0.5055 0.4112 0.3393 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.31144348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35207851
PAW double counting = 18942.45608373 -18797.95948737
entropy T*S EENTRO = 0.04591142
eigenvalues EBANDS = -2156.53559050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14828194 eV
energy without entropy = -383.19419336 energy(sigma->0) = -383.16358574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.1009806E-03 (-0.1862849E-04)
number of electron 184.0000081 magnetization
augmentation part 6.1392229 magnetization
Broyden mixing:
rms(total) = 0.16941E-02 rms(broyden)= 0.16848E-02
rms(prec ) = 0.18218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4594
8.4679 5.2192 2.8257 2.5064 2.5064 2.8460 2.5556 1.7081 1.7081 1.0143
1.0143 1.1860 1.1860 1.3536 1.0936 1.0936 1.0298 1.0298 0.9465 0.9465
0.9278 0.9278 0.8160 0.8160 0.7874 0.7874 0.3306 0.3306 0.5394 0.5394
0.5058 0.5058 0.4208 0.3374 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.23424911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35215659
PAW double counting = 18942.61390450 -18798.11724137
entropy T*S EENTRO = 0.04475023
eigenvalues EBANDS = -2156.61186950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14838292 eV
energy without entropy = -383.19313315 energy(sigma->0) = -383.16329966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5079645E-04 (-0.4548361E-05)
number of electron 184.0000081 magnetization
augmentation part 6.1391725 magnetization
Broyden mixing:
rms(total) = 0.17380E-02 rms(broyden)= 0.17370E-02
rms(prec ) = 0.18632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4873
8.5805 5.2619 5.3314 3.0057 1.7097 1.7097 2.4625 1.8599 1.1507 1.1507
1.4051 1.4051 1.2207 1.2207 1.1800 1.1800 1.0300 1.0300 0.8132 0.8132
1.0394 0.9318 0.9318 0.7938 0.7938 0.7825 0.7825 0.6711 0.6711 0.3306
0.3306 0.4637 0.4637 0.4307 0.3365 0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.23641218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35254929
PAW double counting = 18942.76661710 -18798.27004838
entropy T*S EENTRO = 0.04460042
eigenvalues EBANDS = -2156.60990572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14843371 eV
energy without entropy = -383.19303414 energy(sigma->0) = -383.16330052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.8471382E-04 (-0.1184893E-04)
number of electron 184.0000081 magnetization
augmentation part 6.1391613 magnetization
Broyden mixing:
rms(total) = 0.13382E-02 rms(broyden)= 0.13272E-02
rms(prec ) = 0.13792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
8.6295 6.5575 5.3927 3.0203 2.4491 1.5028 1.5028 2.0678 1.1811 1.1811
1.2425 1.2425 1.4209 1.4209 1.0892 1.0892 1.2220 1.1475 1.1475 0.8992
0.8992 0.8209 0.8209 0.9377 0.8364 0.8364 0.7846 0.7846 0.3306 0.3306
0.5467 0.5467 0.5222 0.5222 0.4177 0.3392 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.13485681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35282419
PAW double counting = 18943.11468896 -18798.61807381
entropy T*S EENTRO = 0.04327644
eigenvalues EBANDS = -2156.71054315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14851843 eV
energy without entropy = -383.19179487 energy(sigma->0) = -383.16294391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.7314008E-04 (-0.2011896E-04)
number of electron 184.0000081 magnetization
augmentation part 6.1391766 magnetization
Broyden mixing:
rms(total) = 0.13901E-02 rms(broyden)= 0.13841E-02
rms(prec ) = 0.14714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
8.6625 6.7046 5.4930 3.1608 2.3621 2.3621 1.4904 1.4904 1.2288 1.2288
1.4470 1.4470 1.2856 1.2856 1.3067 1.0623 1.0623 0.9731 0.9731 1.0235
1.0235 0.9304 0.9304 0.8255 0.8052 0.8052 0.6191 0.6191 0.6758 0.6293
0.6293 0.3306 0.3306 0.5176 0.5176 0.4184 0.3394 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.04054335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35294766
PAW double counting = 18943.46532588 -18798.96869401
entropy T*S EENTRO = 0.04230880
eigenvalues EBANDS = -2156.80410230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14859157 eV
energy without entropy = -383.19090036 energy(sigma->0) = -383.16269450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.2602738E-04 (-0.5710638E-05)
number of electron 184.0000081 magnetization
augmentation part 6.1391772 magnetization
Broyden mixing:
rms(total) = 0.19021E-02 rms(broyden)= 0.19016E-02
rms(prec ) = 0.19883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4862
8.6819 6.8523 5.4844 3.1533 2.4662 1.4732 1.4732 2.2108 1.2388 1.2388
1.5767 1.3538 1.3538 1.2485 1.2485 1.0245 1.0245 1.0562 1.0562 0.9979
0.9979 0.8859 0.8859 0.8310 0.8310 0.7949 0.7949 0.6866 0.6866 0.6548
0.6548 0.3306 0.3306 0.4710 0.4485 0.4485 0.4036 0.2701 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.04362960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35284525
PAW double counting = 18943.20675295 -18798.71010558
entropy T*S EENTRO = 0.04239107
eigenvalues EBANDS = -2156.80103744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14861760 eV
energy without entropy = -383.19100866 energy(sigma->0) = -383.16274795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9276002E-05 (-0.1046240E-06)
number of electron 184.0000081 magnetization
augmentation part 6.1391772 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.56246016
-Hartree energ DENC = -22027.03176359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35280902
PAW double counting = 18943.15844996 -18798.66178501
entropy T*S EENTRO = 0.04230641
eigenvalues EBANDS = -2156.81280941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14862687 eV
energy without entropy = -383.19093328 energy(sigma->0) = -383.16272901
--------------------------------------------------------------------------------------------------------
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 -57.6472 2 -57.5713 3 -57.8786 4 -57.6780 5 -57.5042
6 -58.0431 7 -93.2196 8 -93.4215 9 -93.3198 10 -93.0425
11 -92.9951 12 -93.2117 13 -93.5845 14 -93.3184 15 -93.0651
16 -93.1810 17 -79.5009 18 -79.9519 19 -80.4196 20 -80.1613
21 -79.5467 22 -79.9344 23 -80.5110 24 -80.2816 25 -72.2127
26 -72.3896 27 -72.5360 28 -72.1757 29 -72.6312 30 -72.4241
31 -41.7297 32 -41.6653 33 -43.5431 34 -41.3777 35 -41.3250
36 -41.4060 37 -41.7190 38 -41.8185 39 -41.7425 40 -44.7431
41 -44.5566 42 -40.0744 43 -39.9779 44 -40.0406 45 -40.0402
46 -39.9484 47 -40.0248 48 -43.0978 49 -43.1139 50 -43.2281
51 -43.2434 52 -41.7989 53 -41.6958 54 -43.6270 55 -41.5579
56 -41.4279 57 -41.4619 58 -41.8251 59 -41.8783 60 -41.8153
61 -44.8216 62 -44.7237 63 -40.0955 64 -40.0351 65 -40.1220
66 -40.0849 67 -40.1642 68 -40.1737 69 -43.3254 70 -43.2934
71 -43.1677 72 -43.1827
E-fermi : -5.3848 XC(G=0): -1.0347 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0706 2.00000
2 -24.9269 2.00000
3 -24.5081 2.00000
4 -24.4512 2.00000
5 -24.2480 2.00000
6 -24.2399 2.00000
7 -23.7383 2.00000
8 -23.7152 2.00000
9 -20.8134 2.00000
10 -20.7200 2.00000
11 -20.5918 2.00000
12 -20.5344 2.00000
13 -19.8203 2.00000
14 -19.7701 2.00000
15 -17.4414 2.00000
16 -17.2820 2.00000
17 -16.9293 2.00000
18 -16.7130 2.00000
19 -16.4425 2.00000
20 -16.2822 2.00000
21 -13.7393 2.00000
22 -13.7070 2.00000
23 -13.4476 2.00000
24 -13.2609 2.00000
25 -13.0324 2.00000
26 -13.0064 2.00000
27 -12.5339 2.00000
28 -12.3929 2.00000
29 -12.3754 2.00000
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31 -11.7893 2.00000
32 -11.7811 2.00000
33 -11.7140 2.00000
34 -11.6407 2.00000
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37 -10.7356 2.00000
38 -10.6828 2.00000
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57 -8.8558 2.00000
58 -8.8424 2.00000
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62 -8.4871 2.00000
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79 -7.1040 2.00000
80 -7.0530 2.00000
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82 -6.8246 2.00000
83 -6.7450 2.00000
84 -6.5177 2.00000
85 -6.2969 2.00000
86 -6.2814 2.00000
87 -6.0691 2.00001
88 -5.9249 2.00090
89 -5.8083 2.01075
90 -5.6107 2.06773
91 -5.5697 2.03070
92 -5.5168 1.88990
93 -0.9721 -0.00000
94 -0.6975 -0.00000
95 -0.5882 -0.00000
96 -0.4879 -0.00000
97 -0.3161 -0.00000
98 -0.2732 -0.00000
99 -0.1094 -0.00000
100 -0.0185 0.00000
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102 0.1725 0.00000
103 0.1974 0.00000
104 0.2334 0.00000
105 0.2836 0.00000
106 0.3369 0.00000
107 0.3998 0.00000
108 0.4189 0.00000
109 0.4856 0.00000
110 0.5226 0.00000
111 0.5286 0.00000
112 0.5573 0.00000
113 0.6209 0.00000
114 0.6733 0.00000
115 0.7052 0.00000
116 0.7211 0.00000
117 0.7360 0.00000
118 0.7838 0.00000
119 0.8075 0.00000
120 0.8438 0.00000
121 0.8554 0.00000
122 0.8828 0.00000
123 0.9011 0.00000
124 0.9295 0.00000
125 0.9718 0.00000
126 1.0252 0.00000
127 1.0429 0.00000
128 1.0624 0.00000
129 1.0766 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.183 13.541 0.000 -0.003 -0.001 -0.001 0.011 0.005
13.541 18.006 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.320 -0.002 0.003 8.453 0.004 -0.005
-0.003 -0.004 -0.002 -4.315 -0.001 0.004 8.445 0.002
-0.001 -0.002 0.003 -0.001 -4.316 -0.005 0.002 8.445
-0.001 -0.001 8.453 0.004 -0.005 -18.676 -0.008 0.010
0.011 0.014 0.004 8.445 0.002 -0.008 -18.661 -0.003
0.005 0.006 -0.005 0.002 8.445 0.010 -0.003 -18.662
total augmentation occupancy for first ion, spin component: 1
7.223 -3.055 0.021 -0.199 -0.122 0.003 -0.031 -0.019
-3.055 1.319 -0.016 0.161 0.091 -0.002 0.017 0.010
0.021 -0.016 1.585 -0.004 0.002 0.136 0.005 -0.006
-0.199 0.161 -0.004 1.594 -0.005 0.005 0.128 0.001
-0.122 0.091 0.002 -0.005 1.593 -0.006 0.001 0.128
0.003 -0.002 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.031 0.017 0.005 0.128 0.001 0.001 0.011 0.000
-0.019 0.010 -0.006 0.001 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3032.74806 5832.99113 6827.81088 1260.52546 1085.64913 -1000.74050
Hartree 5082.61027 7870.35471 9074.12001 1036.39722 925.07818 -957.90101
E(xc) -724.16088 -723.71207 -724.29235 0.64090 0.40467 0.04203
Local -10093.00201-15668.79691-17907.52693 -2254.29687 -1996.81794 1971.60473
n-local -62.99596 -63.40104 -65.62644 0.85017 0.19623 0.89987
augment 9.79546 9.37973 11.78110 -2.19986 -0.57159 -0.56777
Kinetic 2732.85425 2721.52701 2758.45851 -45.24473 -14.13693 -12.93831
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3880640 -8.8946780 -12.5124707 -3.3277088 -0.1982611 0.3990517
in kB -1.6712604 -1.5834279 -2.2274663 -0.5923977 -0.0352944 0.0710391
external PRESSURE = -1.8273849 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.385E+02 0.227E+02 0.912E+02 -.284E-13 0.270E-12 0.284E-13 0.386E+02 -.227E+02 -.913E+02 -.300E-01 -.361E-01 0.726E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86377 10.51959 6.35088 -0.062574 0.086092 -0.038187
11.25558 8.32238 8.54931 -0.002349 0.023109 -0.018267
13.93949 10.32182 6.17029 0.027685 0.037517 -0.041029
17.39573 7.14658 4.62300 0.048253 0.005745 0.071779
15.54171 7.84069 6.96969 0.086607 -0.133181 -0.043164
15.07650 5.15848 4.00195 0.012553 0.003630 -0.002483
10.30420 9.84324 8.02056 0.014337 0.031168 -0.059749
12.47848 11.44267 6.26189 -0.146974 0.056882 0.034891
7.14833 9.51168 8.35835 -0.028204 0.017808 0.002756
5.47875 7.85318 10.20927 0.003833 -0.012087 0.006111
7.02687 6.53824 7.87026 0.000704 -0.013815 0.003714
17.30239 7.76675 6.40768 0.148559 -0.042510 -0.080869
16.90509 5.36929 4.35325 0.029442 0.031819 -0.004545
19.22663 10.21698 6.88617 -0.135883 -0.071362 -0.051759
18.96216 12.39695 8.94746 -0.071912 -0.044425 -0.049131
18.04557 12.91429 6.10852 -0.015669 -0.001955 -0.102685
10.40374 11.04577 9.15010 0.002870 0.003993 0.025656
8.71774 9.39701 7.90068 0.059348 0.004359 -0.006520
12.55252 12.27182 7.72493 -0.060837 0.136961 -0.137172
12.48840 12.45212 4.93502 -0.025792 0.053959 0.136569
18.21816 6.80809 7.40014 0.080150 -0.009186 -0.161654
17.91132 9.30758 6.45817 0.080044 -0.069194 0.125403
17.36225 4.59738 5.76873 -0.012134 -0.003608 0.004058
17.79556 4.63235 3.15465 0.011979 -0.031013 -0.012562
6.55884 7.93832 8.83048 -0.003837 0.000970 -0.002125
7.06384 6.78367 6.16585 -0.000599 -0.001447 0.001872
4.05247 8.81840 10.10214 0.001898 -0.000475 0.000995
18.75887 11.83913 7.28726 0.042710 -0.033582 0.133880
18.38123 12.52406 4.46347 0.024708 -0.049432 -0.052527
20.54371 12.79425 9.49507 -0.079407 -0.004818 0.013395
10.87091 9.70507 5.60329 0.020673 0.086783 0.018116
10.09282 11.23970 6.01967 -0.074923 -0.064657 0.006036
11.11655 11.68995 8.95351 -0.013082 0.005065 0.005579
11.15523 7.50135 7.82327 0.000050 0.000185 -0.004082
10.87542 7.96135 9.51718 -0.002798 0.009652 -0.004125
12.32706 8.54098 8.67428 0.000788 -0.003025 -0.003368
14.93332 10.80954 6.18625 -0.239953 -0.033596 -0.015227
13.87805 9.66759 5.27949 0.001863 0.160721 0.167394
13.86982 9.69020 7.06841 0.067580 0.045148 -0.147771
13.33680 12.82510 7.87376 -0.037689 0.030477 0.040633
13.37570 12.54802 4.54962 -0.084022 0.110519 -0.081229
6.97608 10.42640 9.52787 0.000694 -0.005195 -0.004733
6.38395 10.04505 7.19261 0.002339 -0.004943 0.000082
5.09287 6.41872 10.33217 0.003393 0.005970 0.004819
6.17058 8.34137 11.43696 0.003280 0.003599 -0.003637
8.40517 6.10531 8.24437 -0.006970 0.001889 -0.002441
6.03267 5.47050 8.17612 0.001832 0.001067 -0.001883
7.85606 7.26669 5.74850 0.001266 -0.000733 -0.001236
6.20933 7.00049 5.65775 -0.006396 0.000934 -0.003609
4.04750 9.77088 10.45676 0.002077 0.007877 0.003385
3.37313 8.70009 9.35488 -0.003635 -0.004567 -0.004379
16.80216 7.78980 3.94644 0.037918 -0.012385 0.121136
18.45086 7.25228 4.31425 0.001567 -0.027896 -0.037586
18.07193 5.87054 7.15093 0.144086 -0.077842 0.071692
15.04946 8.44211 6.20284 -0.124748 -0.150059 0.099619
15.45605 8.36631 7.93388 -0.038806 -0.099089 -0.057354
15.01426 6.87514 7.02538 0.220900 -0.010131 0.068298
14.79802 4.09601 3.93277 0.003089 -0.008208 0.001355
14.79725 5.64064 3.05134 -0.002879 -0.001098 0.004403
14.46445 5.61455 4.79452 0.004729 0.000112 0.004380
17.44456 3.63091 5.73612 0.004332 -0.016025 0.002922
17.39792 4.55005 2.27515 -0.005603 -0.008335 -0.024075
19.88775 9.64365 8.09330 0.014693 -0.004680 0.031871
20.17591 10.21081 5.73553 -0.002905 -0.008203 -0.012905
18.13245 13.63616 9.04118 0.009445 -0.000011 -0.002316
18.46702 11.33374 9.86872 0.016624 0.016790 -0.014488
16.55239 12.89811 6.21791 -0.015352 0.002839 0.004936
18.55418 14.29073 6.37375 0.003948 0.014704 0.009316
17.88582 11.76006 4.00635 0.038017 0.060597 0.033179
19.32906 12.60197 4.09644 -0.077344 -0.013753 0.032425
21.18278 12.04961 9.75729 0.055675 -0.060558 0.026709
21.05177 13.57222 9.08525 0.046743 0.078142 -0.028491
-----------------------------------------------------------------------------------
total drift: 0.010417 -0.027799 -0.001278
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1486268716 eV
energy without entropy= -383.1909332787 energy(sigma->0) = -383.16272901
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.670 1.491 0.013 2.174
2 0.672 1.504 0.017 2.193
3 0.674 1.512 0.017 2.203
4 0.671 1.489 0.013 2.173
5 0.674 1.518 0.017 2.210
6 0.672 1.504 0.017 2.192
7 0.666 0.957 0.333 1.956
8 0.675 0.969 0.321 1.964
9 0.675 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.669 0.961 0.334 1.964
13 0.672 0.959 0.318 1.950
14 0.674 0.964 0.269 1.907
15 0.678 0.980 0.237 1.895
16 0.679 0.980 0.240 1.899
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.946 0.010 4.200
20 1.248 2.936 0.011 4.195
21 1.247 2.942 0.011 4.200
22 1.236 2.966 0.005 4.207
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.201
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.962 2.236 0.014 3.212
30 0.964 2.238 0.014 3.216
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.159 0.002 0.000 0.162
38 0.161 0.002 0.000 0.163
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.164 0.002 0.000 0.167
56 0.161 0.002 0.000 0.163
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
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 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.77 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 321.255
User time (sec): 315.226
System time (sec): 6.029
Elapsed time (sec): 321.378
Maximum memory used (kb): 3003364.
Average memory used (kb): N/A
Minor page faults: 320363
Major page faults: 0
Voluntary context switches: 3416