iterations/neb0_image08_iter39_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 06:15:10
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.249 0.521 0.381- 31 1.10 32 1.13 8 1.79 7 1.81
2 0.303 0.388 0.338- 34 1.09 36 1.09 35 1.09 7 1.87
3 0.173 0.450 0.284- 37 1.10 39 1.10 38 1.11 8 1.87
4 0.708 0.674 0.431- 12 1.52
5 0.713 0.638 0.799-
6 0.563 0.777 0.425- 59 1.12 60 1.13 58 1.14 13 2.16
7 0.299 0.482 0.340- 17 1.67 18 1.71 1 1.81 2 1.87
8 0.205 0.529 0.301- 20 1.63 19 1.68 1 1.79 3 1.87
9 0.382 0.533 0.402- 42 1.33 43 1.69 18 1.73 25 2.15
10 0.381 0.397 0.190-
11 0.398 0.404 0.554- 46 1.62 47 1.64 26 1.81 25 1.95
12 0.684 0.622 0.488- 52 1.48 4 1.52
13 0.627 0.747 0.374- 23 1.73 24 1.79 6 2.16
14 0.609 0.420 0.386- 64 1.43 63 1.68 28 1.88 22 1.88
15 0.537 0.327 0.316- 65 1.51 28 1.54 66 1.55 30 1.88
16 0.535 0.369 0.520- 29 1.48 68 1.60 67 1.61 28 2.05
17 0.314 0.502 0.236- 33 1.04 7 1.67
18 0.326 0.524 0.423- 7 1.71 9 1.73
19 0.230 0.565 0.213- 40 1.03 8 1.68
20 0.169 0.583 0.339- 41 1.00 8 1.63
21 0.529 0.615 0.414-
22 0.637 0.504 0.401- 14 1.88
23 0.613 0.721 0.268- 61 1.02 13 1.73
24 0.665 0.816 0.381- 62 1.07 13 1.79
25 0.382 0.428 0.432- 11 1.95 9 2.15
26 0.375 0.449 0.647- 48 0.99 49 1.00 11 1.81
27 0.183 0.632 0.881-
28 0.554 0.374 0.389- 15 1.54 14 1.88 16 2.05
29 0.574 0.387 0.578- 69 1.08 70 1.12 16 1.48
30 0.566 0.257 0.258- 72 0.94 71 0.99 15 1.88
31 0.240 0.492 0.441- 1 1.10
32 0.262 0.571 0.404- 1 1.13
33 0.292 0.537 0.207- 17 1.04
34 0.297 0.363 0.401- 2 1.09
35 0.334 0.367 0.313- 2 1.09
36 0.276 0.374 0.293- 2 1.09
37 0.147 0.459 0.235- 3 1.10
38 0.157 0.435 0.348- 3 1.11
39 0.193 0.407 0.263- 3 1.10
40 0.207 0.580 0.166- 19 1.03
41 0.140 0.568 0.362- 20 1.00
42 0.392 0.547 0.317- 9 1.33
43 0.400 0.588 0.480- 9 1.69
44 0.503 0.539 0.366-
45 0.448 0.275 0.178-
46 0.369 0.340 0.523- 11 1.62
47 0.450 0.382 0.577- 11 1.64
48 0.349 0.473 0.623- 26 0.99
49 0.392 0.486 0.676- 26 1.00
50 0.381 0.520 0.249-
51 0.020 0.663 0.941-
52 0.639 0.653 0.484- 12 1.48
53 0.748 0.695 0.451-
54 0.551 0.611 0.275-
55 0.684 0.717 0.898-
56 0.885 0.396 0.857-
57 0.584 0.533 0.568-
58 0.560 0.830 0.395- 6 1.14
59 0.563 0.789 0.498- 6 1.12
60 0.528 0.759 0.411- 6 1.13
61 0.608 0.758 0.222- 23 1.02
62 0.659 0.828 0.449- 24 1.07
63 0.612 0.418 0.274- 14 1.68
64 0.647 0.399 0.437- 14 1.43
65 0.494 0.294 0.343- 15 1.51
66 0.526 0.372 0.234- 15 1.55
67 0.502 0.422 0.565- 16 1.61
68 0.512 0.296 0.516- 16 1.60
69 0.570 0.435 0.609- 29 1.08
70 0.602 0.362 0.614- 29 1.12
71 0.591 0.275 0.221- 30 0.99
72 0.575 0.222 0.296- 30 0.94
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)
0.249004410 0.521142620 0.381272020
0.302909430 0.388089560 0.338265040
0.173082100 0.449913120 0.284171520
0.707549390 0.674385210 0.431498160
0.712578970 0.638485190 0.799201140
0.563184220 0.777441430 0.424956660
0.299266470 0.481634740 0.339701400
0.205082020 0.529271630 0.301277370
0.382209580 0.532836090 0.401699170
0.380539320 0.397431460 0.190108730
0.398417550 0.404126560 0.553788730
0.683906460 0.621966690 0.487512800
0.627394620 0.747380150 0.374499090
0.609087500 0.420026850 0.386209160
0.536795470 0.327021730 0.315729880
0.535369380 0.368706080 0.519634260
0.313698240 0.501640050 0.235860370
0.326030000 0.523872040 0.423348670
0.230165460 0.565189940 0.213349350
0.169168350 0.583415300 0.339068290
0.528607450 0.615396080 0.413938650
0.636622880 0.503900950 0.400722440
0.612718200 0.721354730 0.268249910
0.665463890 0.815898430 0.380757850
0.382108250 0.427756470 0.431857450
0.374690320 0.448652150 0.647128990
0.182963910 0.631685070 0.881392200
0.554370620 0.374413700 0.388698110
0.573537840 0.386641500 0.577860020
0.566422370 0.256518740 0.257805680
0.239537780 0.492247820 0.440909410
0.261990420 0.571178890 0.403666240
0.292367290 0.536832980 0.207497140
0.296661610 0.362586380 0.400970300
0.333931500 0.366704820 0.312579910
0.276207630 0.374010940 0.292806150
0.146585660 0.458549430 0.235085770
0.156764930 0.435440200 0.347911700
0.193319590 0.406865180 0.262728500
0.207087450 0.580172940 0.166282400
0.139606570 0.568468900 0.362115410
0.391559580 0.546843770 0.316794500
0.399966770 0.587794930 0.479598510
0.502981680 0.539335770 0.366421600
0.447820090 0.274930940 0.178088570
0.368569140 0.340495070 0.523120120
0.449650150 0.381600040 0.577392290
0.348650660 0.472574490 0.622904390
0.391525810 0.486143070 0.675900420
0.381194620 0.519734550 0.249458700
0.019748970 0.663266150 0.941130020
0.639098250 0.653073930 0.483575130
0.748409230 0.695014390 0.450552720
0.550810340 0.610997130 0.275312200
0.684356600 0.717287170 0.897746190
0.884657250 0.396450560 0.857167810
0.583659800 0.533361690 0.568051140
0.559873500 0.829713310 0.394587900
0.562594700 0.788529950 0.498135230
0.528389170 0.759156290 0.410575180
0.608424140 0.757605610 0.221505150
0.658543950 0.828300910 0.449080290
0.611593240 0.418462600 0.274329240
0.646860600 0.398699600 0.437206610
0.493708490 0.294368860 0.343247900
0.525964270 0.371527750 0.234323150
0.502162930 0.422146640 0.564896890
0.512403290 0.296374190 0.516219570
0.569923540 0.435092410 0.608873260
0.601532010 0.361714300 0.614164040
0.590768660 0.275337430 0.220835320
0.575271260 0.222116650 0.296497710
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)
0.24900441 0.52114262 0.38127202
0.30290943 0.38808956 0.33826504
0.17308210 0.44991312 0.28417152
0.70754939 0.67438521 0.43149816
0.71257897 0.63848519 0.79920114
0.56318422 0.77744143 0.42495666
0.29926647 0.48163474 0.33970140
0.20508202 0.52927163 0.30127737
0.38220958 0.53283609 0.40169917
0.38053932 0.39743146 0.19010873
0.39841755 0.40412656 0.55378873
0.68390646 0.62196669 0.48751280
0.62739462 0.74738015 0.37449909
0.60908750 0.42002685 0.38620916
0.53679547 0.32702173 0.31572988
0.53536938 0.36870608 0.51963426
0.31369824 0.50164005 0.23586037
0.32603000 0.52387204 0.42334867
0.23016546 0.56518994 0.21334935
0.16916835 0.58341530 0.33906829
0.52860745 0.61539608 0.41393865
0.63662288 0.50390095 0.40072244
0.61271820 0.72135473 0.26824991
0.66546389 0.81589843 0.38075785
0.38210825 0.42775647 0.43185745
0.37469032 0.44865215 0.64712899
0.18296391 0.63168507 0.88139220
0.55437062 0.37441370 0.38869811
0.57353784 0.38664150 0.57786002
0.56642237 0.25651874 0.25780568
0.23953778 0.49224782 0.44090941
0.26199042 0.57117889 0.40366624
0.29236729 0.53683298 0.20749714
0.29666161 0.36258638 0.40097030
0.33393150 0.36670482 0.31257991
0.27620763 0.37401094 0.29280615
0.14658566 0.45854943 0.23508577
0.15676493 0.43544020 0.34791170
0.19331959 0.40686518 0.26272850
0.20708745 0.58017294 0.16628240
0.13960657 0.56846890 0.36211541
0.39155958 0.54684377 0.31679450
0.39996677 0.58779493 0.47959851
0.50298168 0.53933577 0.36642160
0.44782009 0.27493094 0.17808857
0.36856914 0.34049507 0.52312012
0.44965015 0.38160004 0.57739229
0.34865066 0.47257449 0.62290439
0.39152581 0.48614307 0.67590042
0.38119462 0.51973455 0.24945870
0.01974897 0.66326615 0.94113002
0.63909825 0.65307393 0.48357513
0.74840923 0.69501439 0.45055272
0.55081034 0.61099713 0.27531220
0.68435660 0.71728717 0.89774619
0.88465725 0.39645056 0.85716781
0.58365980 0.53336169 0.56805114
0.55987350 0.82971331 0.39458790
0.56259470 0.78852995 0.49813523
0.52838917 0.75915629 0.41057518
0.60842414 0.75760561 0.22150515
0.65854395 0.82830091 0.44908029
0.61159324 0.41846260 0.27432924
0.64686060 0.39869960 0.43720661
0.49370849 0.29436886 0.34324790
0.52596427 0.37152775 0.23432315
0.50216293 0.42214664 0.56489689
0.51240329 0.29637419 0.51621957
0.56992354 0.43509241 0.60887326
0.60153201 0.36171430 0.61416404
0.59076866 0.27533743 0.22083532
0.57527126 0.22211665 0.29649771
position of ions in cartesian coordinates (Angst):
7.47013230 10.42285240 5.71908030
9.08728290 7.76179120 5.07397560
5.19246300 8.99826240 4.26257280
21.22648170 13.48770420 6.47247240
21.37736910 12.76970380 11.98801710
16.89552660 15.54882860 6.37434990
8.97799410 9.63269480 5.09552100
6.15246060 10.58543260 4.51916055
11.46628740 10.65672180 6.02548755
11.41617960 7.94862920 2.85163095
11.95252650 8.08253120 8.30683095
20.51719380 12.43933380 7.31269200
18.82183860 14.94760300 5.61748635
18.27262500 8.40053700 5.79313740
16.10386410 6.54043460 4.73594820
16.06108140 7.37412160 7.79451390
9.41094720 10.03280100 3.53790555
9.78090000 10.47744080 6.35023005
6.90496380 11.30379880 3.20024025
5.07505050 11.66830600 5.08602435
15.85822350 12.30792160 6.20907975
19.09868640 10.07801900 6.01083660
18.38154600 14.42709460 4.02374865
19.96391670 16.31796860 5.71136775
11.46324750 8.55512940 6.47786175
11.24070960 8.97304300 9.70693485
5.48891730 12.63370140 13.22088300
16.63111860 7.48827400 5.83047165
17.20613520 7.73283000 8.66790030
16.99267110 5.13037480 3.86708520
7.18613340 9.84495640 6.61364115
7.85971260 11.42357780 6.05499360
8.77101870 10.73665960 3.11245710
8.89984830 7.25172760 6.01455450
10.01794500 7.33409640 4.68869865
8.28622890 7.48021880 4.39209225
4.39756980 9.17098860 3.52628655
4.70294790 8.70880400 5.21867550
5.79958770 8.13730360 3.94092750
6.21262350 11.60345880 2.49423600
4.18819710 11.36937800 5.43173115
11.74678740 10.93687540 4.75191750
11.99900310 11.75589860 7.19397765
15.08945040 10.78671540 5.49632400
13.43460270 5.49861880 2.67132855
11.05707420 6.80990140 7.84680180
13.48950450 7.63200080 8.66088435
10.45951980 9.45148980 9.34356585
11.74577430 9.72286140 10.13850630
11.43583860 10.39469100 3.74188050
0.59246910 13.26532300 14.11695030
19.17294750 13.06147860 7.25362695
22.45227690 13.90028780 6.75829080
16.52431020 12.21994260 4.12968300
20.53069800 14.34574340 13.46619285
26.53971750 7.92901120 12.85751715
17.50979400 10.66723380 8.52076710
16.79620500 16.59426620 5.91881850
16.87784100 15.77059900 7.47202845
15.85167510 15.18312580 6.15862770
18.25272420 15.15211220 3.32257725
19.75631850 16.56601820 6.73620435
18.34779720 8.36925200 4.11493860
19.40581800 7.97399200 6.55809915
14.81125470 5.88737720 5.14871850
15.77892810 7.43055500 3.51484725
15.06488790 8.44293280 8.47345335
15.37209870 5.92748380 7.74329355
17.09770620 8.70184820 9.13309890
18.04596030 7.23428600 9.21246060
17.72305980 5.50674860 3.31252980
17.25813780 4.44233300 4.44746565
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2388
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1309720E+04 (-0.4314824E+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 = 12120.04479569
-Hartree energ DENC = -17831.49163996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 407.06512814
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03835938
eigenvalues EBANDS = -1031.70939456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1309.72048212 eV
energy without entropy = 1309.75884150 energy(sigma->0) = 1309.73326858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1096340E+04 (-0.1038489E+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 = 12120.04479569
-Hartree energ DENC = -17831.49163996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 407.06512814
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00742691
eigenvalues EBANDS = -2128.08017063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 213.38063851 eV
energy without entropy = 213.38806542 energy(sigma->0) = 213.38311414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.4972744E+03 (-0.4831232E+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 = 12120.04479569
-Hartree energ DENC = -17831.49163996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 407.06512814
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00544036
eigenvalues EBANDS = -2625.35652329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -283.89372759 eV
energy without entropy = -283.88828724 energy(sigma->0) = -283.89191414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7439438E+02 (-0.7134588E+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 = 12120.04479569
-Hartree energ DENC = -17831.49163996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 407.06512814
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.11401340
eigenvalues EBANDS = -2699.87036128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.28811183 eV
energy without entropy = -358.40212522 energy(sigma->0) = -358.32611629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2212917E+01 (-0.2202496E+01)
number of electron 183.9999966 magnetization
augmentation part 7.7521452 magnetization
Broyden mixing:
rms(total) = 0.44096E+01 rms(broyden)= 0.44071E+01
rms(prec ) = 0.46871E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -17831.49163996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 407.06512814
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.11421600
eigenvalues EBANDS = -2702.08348049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.50102844 eV
energy without entropy = -360.61524444 energy(sigma->0) = -360.53910044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9975695E+01 (-0.3552387E+02)
number of electron 184.0000029 magnetization
augmentation part 3.8364564 magnetization
Broyden mixing:
rms(total) = 0.49180E+01 rms(broyden)= 0.49142E+01
rms(prec ) = 0.53348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4609
0.4609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18277.10671372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.70852902
PAW double counting = 9120.28926559 -8974.04027951
entropy T*S EENTRO = -0.03187797
eigenvalues EBANDS = -2286.58214854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.47672385 eV
energy without entropy = -370.44484588 energy(sigma->0) = -370.46609786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) : 0.3578158E+02 (-0.1674740E+02)
number of electron 183.9999967 magnetization
augmentation part 5.3846066 magnetization
Broyden mixing:
rms(total) = 0.31675E+01 rms(broyden)= 0.31641E+01
rms(prec ) = 0.35069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4571
0.5175 0.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18202.20224311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.70683930
PAW double counting = 10258.88806931 -10112.01462674
entropy T*S EENTRO = -0.10309518
eigenvalues EBANDS = -2324.25658475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.69513988 eV
energy without entropy = -334.59204470 energy(sigma->0) = -334.66077482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1810142E+02 (-0.6454246E+01)
number of electron 183.9999984 magnetization
augmentation part 5.4853703 magnetization
Broyden mixing:
rms(total) = 0.23592E+01 rms(broyden)= 0.23558E+01
rms(prec ) = 0.25780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5398
0.9698 0.3248 0.3248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18248.89898530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.08351696
PAW double counting = 11079.10763151 -10932.40686881
entropy T*S EENTRO = -0.14390246
eigenvalues EBANDS = -2260.62161458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -316.59372139 eV
energy without entropy = -316.44981893 energy(sigma->0) = -316.54575390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6333321E+01 (-0.7414298E+01)
number of electron 183.9999955 magnetization
augmentation part 5.1848419 magnetization
Broyden mixing:
rms(total) = 0.26192E+01 rms(broyden)= 0.26163E+01
rms(prec ) = 0.29689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5459
1.1890 0.4513 0.2716 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18267.79472066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 433.85841183
PAW double counting = 12406.15878898 -12259.60716053
entropy T*S EENTRO = 0.02312370
eigenvalues EBANDS = -2250.85198654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -322.92704194 eV
energy without entropy = -322.95016564 energy(sigma->0) = -322.93474984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.7870192E+01 (-0.3309430E+01)
number of electron 184.0000004 magnetization
augmentation part 4.4546281 magnetization
Broyden mixing:
rms(total) = 0.28611E+01 rms(broyden)= 0.28571E+01
rms(prec ) = 0.31658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5237
1.3105 0.5887 0.2904 0.2904 0.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18316.58446344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.72222555
PAW double counting = 13250.82478720 -13104.45541775
entropy T*S EENTRO = -0.02774406
eigenvalues EBANDS = -2195.82273847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -315.05684968 eV
energy without entropy = -315.02910561 energy(sigma->0) = -315.04760166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.4716265E+01 (-0.5069576E+01)
number of electron 183.9999983 magnetization
augmentation part 4.8469262 magnetization
Broyden mixing:
rms(total) = 0.16864E+01 rms(broyden)= 0.16819E+01
rms(prec ) = 0.18891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5149
1.4139 0.6695 0.3432 0.2658 0.2658 0.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18315.42427414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.95814897
PAW double counting = 13645.68622157 -13499.14853418
entropy T*S EENTRO = -0.11596011
eigenvalues EBANDS = -2192.58268837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.34058496 eV
energy without entropy = -310.22462485 energy(sigma->0) = -310.30193159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2382951E+01 (-0.3248012E+01)
number of electron 183.9999981 magnetization
augmentation part 5.4942071 magnetization
Broyden mixing:
rms(total) = 0.23544E+01 rms(broyden)= 0.23516E+01
rms(prec ) = 0.26604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5595
1.7317 0.8803 0.4347 0.3626 0.1773 0.1773 0.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18325.35479708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 436.22191943
PAW double counting = 13967.42353219 -13820.86367731
entropy T*S EENTRO = 0.10711830
eigenvalues EBANDS = -2185.54413280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -312.72353597 eV
energy without entropy = -312.83065427 energy(sigma->0) = -312.75924207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1454622E+01 (-0.9902637E+00)
number of electron 183.9999970 magnetization
augmentation part 5.3731989 magnetization
Broyden mixing:
rms(total) = 0.14760E+01 rms(broyden)= 0.14743E+01
rms(prec ) = 0.16610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5737
2.0193 0.9134 0.5794 0.2948 0.2454 0.2454 0.1460 0.1460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18348.75145284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 437.60141950
PAW double counting = 14605.35063511 -14458.81402539
entropy T*S EENTRO = -0.10076252
eigenvalues EBANDS = -2161.84122929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -311.26891413 eV
energy without entropy = -311.16815162 energy(sigma->0) = -311.23532663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1727465E+01 (-0.1331334E+01)
number of electron 183.9999980 magnetization
augmentation part 4.9459975 magnetization
Broyden mixing:
rms(total) = 0.17540E+01 rms(broyden)= 0.17519E+01
rms(prec ) = 0.19779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5615
2.1495 1.0444 0.4116 0.4116 0.2861 0.2861 0.1644 0.1499 0.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18368.68854274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.44967198
PAW double counting = 15007.78367842 -14861.27160347
entropy T*S EENTRO = -0.05825901
eigenvalues EBANDS = -2141.04289582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.54144935 eV
energy without entropy = -309.48319034 energy(sigma->0) = -309.52202968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.5517132E+00 (-0.8043232E+00)
number of electron 183.9999984 magnetization
augmentation part 5.3601936 magnetization
Broyden mixing:
rms(total) = 0.14373E+01 rms(broyden)= 0.14348E+01
rms(prec ) = 0.16436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5268
2.1663 1.0139 0.5634 0.3082 0.3082 0.3219 0.1583 0.1583 0.1463 0.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18369.43704412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.75845755
PAW double counting = 15135.87470484 -14989.31675873
entropy T*S EENTRO = -0.06772621
eigenvalues EBANDS = -2140.08787081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.98973619 eV
energy without entropy = -308.92200998 energy(sigma->0) = -308.96716079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2497782E+00 (-0.7427355E+00)
number of electron 183.9999978 magnetization
augmentation part 4.9596033 magnetization
Broyden mixing:
rms(total) = 0.13026E+01 rms(broyden)= 0.13015E+01
rms(prec ) = 0.14738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5155
2.2105 1.0637 0.4986 0.4422 0.3449 0.3449 0.1969 0.1969 0.1284 0.1284
0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18376.46842638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.85652750
PAW double counting = 15172.66486642 -15026.11164911
entropy T*S EENTRO = -0.06710912
eigenvalues EBANDS = -2132.90066864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.73995802 eV
energy without entropy = -308.67284891 energy(sigma->0) = -308.71758832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3217414E+00 (-0.2650000E-01)
number of electron 183.9999978 magnetization
augmentation part 5.0254968 magnetization
Broyden mixing:
rms(total) = 0.87451E+00 rms(broyden)= 0.87340E+00
rms(prec ) = 0.98856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4807
2.2072 1.0670 0.5252 0.4297 0.3633 0.3633 0.1981 0.1981 0.1259 0.1259
0.1191 0.0454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18378.63946567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.04179951
PAW double counting = 15211.55567582 -15064.98544324
entropy T*S EENTRO = -0.24333056
eigenvalues EBANDS = -2130.43395376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.41821662 eV
energy without entropy = -308.17488606 energy(sigma->0) = -308.33710643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.2093392E+00 (-0.2169611E-01)
number of electron 183.9999982 magnetization
augmentation part 5.0233232 magnetization
Broyden mixing:
rms(total) = 0.72634E+00 rms(broyden)= 0.72623E+00
rms(prec ) = 0.82529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4559
2.2060 1.0728 0.4655 0.4655 0.3601 0.3601 0.2042 0.2042 0.1315 0.1181
0.1181 0.1101 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18380.74561535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.04058856
PAW double counting = 15211.04823814 -15064.47052738
entropy T*S EENTRO = -0.31944765
eigenvalues EBANDS = -2128.04861500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.20887741 eV
energy without entropy = -307.88942975 energy(sigma->0) = -308.10239486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3422135E-01 (-0.8542291E-02)
number of electron 183.9999980 magnetization
augmentation part 5.0941881 magnetization
Broyden mixing:
rms(total) = 0.69723E+00 rms(broyden)= 0.69706E+00
rms(prec ) = 0.79421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4934
2.1831 1.1399 0.6441 0.6441 0.4732 0.4732 0.2802 0.2802 0.1586 0.1586
0.1562 0.1133 0.1133 0.0894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18380.75597520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.03225576
PAW double counting = 15207.92813341 -15061.34736124
entropy T*S EENTRO = -0.30232033
eigenvalues EBANDS = -2128.01588976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.17465606 eV
energy without entropy = -307.87233573 energy(sigma->0) = -308.07388262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3068827E+00 (-0.5393320E+00)
number of electron 183.9999974 magnetization
augmentation part 4.8885069 magnetization
Broyden mixing:
rms(total) = 0.16443E+01 rms(broyden)= 0.16428E+01
rms(prec ) = 0.18974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5052
2.1501 1.4874 0.7129 0.5402 0.5402 0.4879 0.3629 0.2790 0.2790 0.1529
0.1529 0.1419 0.1065 0.1065 0.0786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18384.03061887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.05908375
PAW double counting = 15191.59813856 -15044.97279713
entropy T*S EENTRO = -0.31206455
eigenvalues EBANDS = -2125.10978177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.48153872 eV
energy without entropy = -308.16947417 energy(sigma->0) = -308.37751721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6332456E+00 (-0.1187283E+01)
number of electron 183.9999991 magnetization
augmentation part 5.1779236 magnetization
Broyden mixing:
rms(total) = 0.16034E+01 rms(broyden)= 0.16009E+01
rms(prec ) = 0.18391E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5113
2.2185 1.2561 0.7890 0.7890 0.8202 0.3782 0.3782 0.3363 0.2442 0.2442
0.1493 0.1493 0.1359 0.1068 0.1068 0.0791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18388.25187347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.01613901
PAW double counting = 15176.68711952 -15030.01934891
entropy T*S EENTRO = -0.13163546
eigenvalues EBANDS = -2121.70168631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.11478434 eV
energy without entropy = -308.98314887 energy(sigma->0) = -309.07090585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.8732011E+00 (-0.1611720E+00)
number of electron 183.9999980 magnetization
augmentation part 4.9941545 magnetization
Broyden mixing:
rms(total) = 0.78942E+00 rms(broyden)= 0.78762E+00
rms(prec ) = 0.89562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5208
2.0582 1.9276 0.8839 0.6034 0.6034 0.5742 0.3837 0.3837 0.2421 0.2421
0.2194 0.1518 0.1518 0.1369 0.1065 0.1065 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18390.04135512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.15088094
PAW double counting = 15192.30418875 -15045.64193504
entropy T*S EENTRO = -0.28434470
eigenvalues EBANDS = -2119.01551933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.24158320 eV
energy without entropy = -307.95723851 energy(sigma->0) = -308.14680164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1248861E+00 (-0.1738058E+00)
number of electron 183.9999983 magnetization
augmentation part 5.0478822 magnetization
Broyden mixing:
rms(total) = 0.60628E+00 rms(broyden)= 0.60504E+00
rms(prec ) = 0.68284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5369
2.1705 2.1705 0.9428 0.6103 0.6103 0.5148 0.5148 0.3678 0.3678 0.2530
0.2530 0.1512 0.1512 0.1590 0.1350 0.1063 0.1063 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18394.78124887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.19242921
PAW double counting = 15172.71046240 -15026.02195829
entropy T*S EENTRO = -0.47480328
eigenvalues EBANDS = -2114.02807959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.11669714 eV
energy without entropy = -307.64189386 energy(sigma->0) = -307.95842938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5054556E-02 (-0.2003754E-01)
number of electron 183.9999985 magnetization
augmentation part 5.0647939 magnetization
Broyden mixing:
rms(total) = 0.41557E+00 rms(broyden)= 0.41479E+00
rms(prec ) = 0.47528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5363
2.2069 2.2069 0.8200 0.8200 0.6480 0.6480 0.4330 0.4330 0.2869 0.2869
0.2504 0.2504 0.1512 0.1512 0.1688 0.1357 0.1064 0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18397.79405543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.23047948
PAW double counting = 15161.35364759 -15014.64496412
entropy T*S EENTRO = -0.48394766
eigenvalues EBANDS = -2111.05930374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.11164258 eV
energy without entropy = -307.62769492 energy(sigma->0) = -307.95032669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7807110E-02 (-0.3974381E-01)
number of electron 183.9999981 magnetization
augmentation part 5.0062262 magnetization
Broyden mixing:
rms(total) = 0.60727E+00 rms(broyden)= 0.60654E+00
rms(prec ) = 0.69373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5540
2.2814 2.2814 1.0450 0.7251 0.6618 0.6618 0.5184 0.4861 0.3226 0.3226
0.3503 0.2593 0.2593 0.1512 0.1512 0.1752 0.1360 0.1064 0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18397.85655180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.24693997
PAW double counting = 15158.97423699 -15012.26014603
entropy T*S EENTRO = -0.45445283
eigenvalues EBANDS = -2111.05597729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.11944969 eV
energy without entropy = -307.66499686 energy(sigma->0) = -307.96796541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.2148313E-01 (-0.1976902E-01)
number of electron 183.9999981 magnetization
augmentation part 5.0728098 magnetization
Broyden mixing:
rms(total) = 0.17076E+00 rms(broyden)= 0.17030E+00
rms(prec ) = 0.19759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5625
2.3454 2.3454 0.9944 0.9944 0.6926 0.6926 0.6011 0.3648 0.3648 0.3409
0.3286 0.3286 0.2573 0.2573 0.1512 0.1512 0.1739 0.1360 0.1064 0.1064
0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18399.82039531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.28484617
PAW double counting = 15153.29827428 -15006.58267370
entropy T*S EENTRO = -0.47553123
eigenvalues EBANDS = -2109.08898805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.09796656 eV
energy without entropy = -307.62243533 energy(sigma->0) = -307.93945615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3472207E-01 (-0.9158371E-02)
number of electron 183.9999982 magnetization
augmentation part 5.1378250 magnetization
Broyden mixing:
rms(total) = 0.46739E+00 rms(broyden)= 0.46700E+00
rms(prec ) = 0.53019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5841
2.4635 2.4635 1.1366 1.1366 0.8102 0.6535 0.6535 0.4090 0.4090 0.3579
0.3579 0.2887 0.2887 0.2591 0.2591 0.1512 0.1512 0.1746 0.1359 0.1064
0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18401.76857398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.29354279
PAW double counting = 15147.65493760 -15000.93504406
entropy T*S EENTRO = -0.44354677
eigenvalues EBANDS = -2107.22050551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.13268863 eV
energy without entropy = -307.68914186 energy(sigma->0) = -307.98483971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3674948E-02 (-0.3235570E-01)
number of electron 183.9999981 magnetization
augmentation part 5.0193550 magnetization
Broyden mixing:
rms(total) = 0.45715E+00 rms(broyden)= 0.45660E+00
rms(prec ) = 0.52479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6102
3.0177 2.4571 1.4025 1.1899 0.6150 0.6150 0.6312 0.6312 0.3953 0.3291
0.3291 0.3602 0.3602 0.2896 0.2543 0.2543 0.1512 0.1512 0.1736 0.1359
0.1064 0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18404.52518284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.35180667
PAW double counting = 15145.16131109 -14998.43718463
entropy T*S EENTRO = -0.47114253
eigenvalues EBANDS = -2104.50247263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.13636358 eV
energy without entropy = -307.66522104 energy(sigma->0) = -307.97931606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1223179E-01 (-0.1305068E-01)
number of electron 183.9999983 magnetization
augmentation part 5.0698535 magnetization
Broyden mixing:
rms(total) = 0.18721E+00 rms(broyden)= 0.18688E+00
rms(prec ) = 0.21160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6187
2.8805 2.5999 1.5972 1.1325 0.7680 0.7680 0.5886 0.5886 0.4894 0.4894
0.3336 0.3336 0.3162 0.3162 0.2549 0.2549 0.2338 0.1512 0.1512 0.1738
0.1359 0.1064 0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18405.63722957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.38067278
PAW double counting = 15138.74636061 -14992.01483652
entropy T*S EENTRO = -0.45671251
eigenvalues EBANDS = -2103.42888786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.12413179 eV
energy without entropy = -307.66741928 energy(sigma->0) = -307.97189428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1277139E-01 (-0.1113034E-02)
number of electron 183.9999981 magnetization
augmentation part 5.0946742 magnetization
Broyden mixing:
rms(total) = 0.23662E+00 rms(broyden)= 0.23632E+00
rms(prec ) = 0.26919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6211
3.1529 2.4940 1.3954 1.3954 0.8089 0.8089 0.5894 0.5894 0.5136 0.5136
0.3331 0.3331 0.2550 0.2550 0.3087 0.3087 0.3045 0.2645 0.1512 0.1512
0.1737 0.1359 0.1064 0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18407.01430162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.39600837
PAW double counting = 15137.25024643 -14990.51951065
entropy T*S EENTRO = -0.44157729
eigenvalues EBANDS = -2102.09426971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.13690317 eV
energy without entropy = -307.69532588 energy(sigma->0) = -307.98971074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3674298E-02 (-0.8216126E-03)
number of electron 183.9999983 magnetization
augmentation part 5.1003756 magnetization
Broyden mixing:
rms(total) = 0.26488E+00 rms(broyden)= 0.26481E+00
rms(prec ) = 0.30248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6349
3.1968 2.4858 1.6471 1.3633 0.8070 0.8070 0.6792 0.5831 0.5831 0.5274
0.5274 0.3340 0.3340 0.3486 0.3157 0.3157 0.2551 0.2551 0.2390 0.1512
0.1512 0.1737 0.1359 0.1064 0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18408.15178440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.40516681
PAW double counting = 15136.49181977 -14989.75887048
entropy T*S EENTRO = -0.44889846
eigenvalues EBANDS = -2100.96451199
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.14057747 eV
energy without entropy = -307.69167901 energy(sigma->0) = -307.99094465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.8670114E-03 (-0.1103993E-02)
number of electron 183.9999982 magnetization
augmentation part 5.0544590 magnetization
Broyden mixing:
rms(total) = 0.12478E+00 rms(broyden)= 0.12433E+00
rms(prec ) = 0.14164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6733
3.8625 2.3487 1.7837 1.3993 1.0904 0.8106 0.7187 0.7187 0.5941 0.5941
0.4687 0.4687 0.3335 0.3335 0.3774 0.3114 0.3114 0.2552 0.2552 0.2393
0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18409.20081901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.42390206
PAW double counting = 15138.23889338 -14991.50652756
entropy T*S EENTRO = -0.47314763
eigenvalues EBANDS = -2099.90851299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.13971046 eV
energy without entropy = -307.66656283 energy(sigma->0) = -307.98199458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9442751E-02 (-0.9739208E-04)
number of electron 183.9999981 magnetization
augmentation part 5.0555740 magnetization
Broyden mixing:
rms(total) = 0.11059E+00 rms(broyden)= 0.11056E+00
rms(prec ) = 0.12748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7186
4.3610 2.3199 2.3199 1.2752 1.1885 1.1885 0.6344 0.6344 0.6542 0.6542
0.5665 0.5665 0.4068 0.4068 0.3338 0.3338 0.3116 0.3116 0.2552 0.2552
0.2397 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18410.49967692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.43936713
PAW double counting = 15137.65327352 -14990.91943064
entropy T*S EENTRO = -0.47695605
eigenvalues EBANDS = -2098.63223154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.14915321 eV
energy without entropy = -307.67219716 energy(sigma->0) = -307.99016786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4947031E-02 (-0.3309598E-03)
number of electron 183.9999982 magnetization
augmentation part 5.0719164 magnetization
Broyden mixing:
rms(total) = 0.64017E-01 rms(broyden)= 0.63831E-01
rms(prec ) = 0.73910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7450
4.9835 2.3555 2.3555 1.4304 1.2154 1.2154 0.7061 0.7061 0.5979 0.5979
0.5898 0.5473 0.5473 0.4068 0.4068 0.3338 0.3338 0.3107 0.3107 0.2552
0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18411.45203254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.44689751
PAW double counting = 15137.78905245 -14991.05395257
entropy T*S EENTRO = -0.46290330
eigenvalues EBANDS = -2097.70766308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.15410024 eV
energy without entropy = -307.69119694 energy(sigma->0) = -307.99979914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3691086E-02 (-0.3146843E-03)
number of electron 183.9999982 magnetization
augmentation part 5.0658222 magnetization
Broyden mixing:
rms(total) = 0.20672E-01 rms(broyden)= 0.20635E-01
rms(prec ) = 0.23843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7898
5.8635 2.7763 2.3867 1.3063 1.3063 1.2280 0.8193 0.7722 0.7722 0.6007
0.6007 0.5670 0.5670 0.3337 0.3337 0.4298 0.3777 0.3777 0.3110 0.3110
0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18412.11690539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.45088728
PAW double counting = 15137.73781506 -14991.00211512
entropy T*S EENTRO = -0.46594351
eigenvalues EBANDS = -2097.04803094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.15779133 eV
energy without entropy = -307.69184782 energy(sigma->0) = -308.00247682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2647794E-02 (-0.2556316E-04)
number of electron 183.9999982 magnetization
augmentation part 5.0666377 magnetization
Broyden mixing:
rms(total) = 0.23660E-01 rms(broyden)= 0.23649E-01
rms(prec ) = 0.27013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8360
6.5005 2.8591 2.4754 1.7177 1.4720 1.1347 1.1347 0.7122 0.7122 0.7102
0.6008 0.6008 0.5823 0.5823 0.3337 0.3337 0.3917 0.3917 0.3952 0.3112
0.3112 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064
0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18412.43968333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.45150099
PAW double counting = 15138.32256531 -14991.58693546
entropy T*S EENTRO = -0.46645360
eigenvalues EBANDS = -2096.72793433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.16043912 eV
energy without entropy = -307.69398552 energy(sigma->0) = -308.00495459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2012239E-02 (-0.4669769E-04)
number of electron 183.9999982 magnetization
augmentation part 5.0664625 magnetization
Broyden mixing:
rms(total) = 0.25640E-01 rms(broyden)= 0.25608E-01
rms(prec ) = 0.29514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8693
6.8945 3.0194 2.3383 2.3383 1.2258 1.2258 1.0425 1.0425 0.7574 0.7574
0.6039 0.6039 0.6366 0.6018 0.6018 0.3337 0.3337 0.4164 0.3844 0.3844
0.3112 0.3112 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064
0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18412.67138433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.45109835
PAW double counting = 15138.73915335 -14992.00305210
entropy T*S EENTRO = -0.47154063
eigenvalues EBANDS = -2096.49322729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.16245136 eV
energy without entropy = -307.69091073 energy(sigma->0) = -308.00527115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1251889E-02 (-0.1233416E-04)
number of electron 183.9999982 magnetization
augmentation part 5.0667926 magnetization
Broyden mixing:
rms(total) = 0.13157E-01 rms(broyden)= 0.13131E-01
rms(prec ) = 0.14881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
7.4008 3.3790 2.3181 2.3181 1.2496 1.2496 1.2195 1.2195 0.7318 0.7318
0.6040 0.6040 0.6715 0.6042 0.6042 0.4850 0.3337 0.3337 0.4017 0.3891
0.3891 0.3112 0.3112 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1359
0.1064 0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18412.72854038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.44840622
PAW double counting = 15138.63765800 -14991.90156364
entropy T*S EENTRO = -0.46953647
eigenvalues EBANDS = -2096.43662827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.16370325 eV
energy without entropy = -307.69416678 energy(sigma->0) = -308.00719109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8300011E-03 (-0.1011339E-04)
number of electron 183.9999982 magnetization
augmentation part 5.0704805 magnetization
Broyden mixing:
rms(total) = 0.24673E-01 rms(broyden)= 0.24657E-01
rms(prec ) = 0.28313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9181
7.7789 3.7185 2.3524 2.3524 1.4831 1.2697 1.2697 0.9339 0.9339 0.7563
0.7563 0.6048 0.6048 0.6106 0.6106 0.6108 0.3337 0.3337 0.4506 0.3974
0.3882 0.3882 0.3112 0.3112 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737
0.1359 0.1064 0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18412.69713822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.44596843
PAW double counting = 15138.85645431 -14992.12031502
entropy T*S EENTRO = -0.46746803
eigenvalues EBANDS = -2096.46853600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.16453325 eV
energy without entropy = -307.69706522 energy(sigma->0) = -308.00871057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4158205E-03 (-0.7012467E-05)
number of electron 183.9999982 magnetization
augmentation part 5.0667153 magnetization
Broyden mixing:
rms(total) = 0.69270E-02 rms(broyden)= 0.68821E-02
rms(prec ) = 0.79075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9448
8.1077 4.1239 2.4833 2.4833 1.4722 1.4722 1.1790 1.1790 0.8365 0.7523
0.7523 0.6047 0.6047 0.6180 0.6180 0.6400 0.6129 0.3337 0.3337 0.4130
0.3988 0.3866 0.3866 0.3112 0.3112 0.2552 0.2552 0.2400 0.1512 0.1512
0.1737 0.1359 0.1064 0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18412.70912352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.44495260
PAW double counting = 15138.94044253 -14992.20428849
entropy T*S EENTRO = -0.46969369
eigenvalues EBANDS = -2096.45373979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.16494907 eV
energy without entropy = -307.69525538 energy(sigma->0) = -308.00838451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3421661E-03 (-0.1347103E-05)
number of electron 183.9999982 magnetization
augmentation part 5.0681035 magnetization
Broyden mixing:
rms(total) = 0.63410E-02 rms(broyden)= 0.63368E-02
rms(prec ) = 0.72398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9810
8.3009 4.5583 2.5451 2.5451 1.9870 1.4485 1.2801 1.2801 0.8635 0.7584
0.7584 0.6049 0.6049 0.7004 0.7004 0.6250 0.6250 0.5900 0.3337 0.3337
0.4289 0.3874 0.3874 0.3928 0.3112 0.3112 0.2552 0.2552 0.2400 0.1512
0.1512 0.1737 0.1359 0.1064 0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18412.70160069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.44363719
PAW double counting = 15138.76783209 -14992.03163993
entropy T*S EENTRO = -0.46918916
eigenvalues EBANDS = -2096.46083203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.16529124 eV
energy without entropy = -307.69610208 energy(sigma->0) = -308.00889485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1779280E-03 (-0.1276433E-05)
number of electron 183.9999982 magnetization
augmentation part 5.0681048 magnetization
Broyden mixing:
rms(total) = 0.36436E-02 rms(broyden)= 0.36407E-02
rms(prec ) = 0.41923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9962
8.5003 4.9501 2.6395 2.6395 2.1071 1.4543 1.2521 1.2521 0.9721 0.7600
0.7600 0.7618 0.7618 0.6047 0.6047 0.6150 0.6150 0.5702 0.5055 0.3337
0.3337 0.4219 0.3873 0.3873 0.3923 0.3112 0.3112 0.2552 0.2552 0.2400
0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18412.67037512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.44276284
PAW double counting = 15138.71918774 -14991.98300726
entropy T*S EENTRO = -0.46887614
eigenvalues EBANDS = -2096.49166252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.16546916 eV
energy without entropy = -307.69659302 energy(sigma->0) = -308.00917712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1158125E-03 (-0.4901351E-06)
number of electron 183.9999982 magnetization
augmentation part 5.0671281 magnetization
Broyden mixing:
rms(total) = 0.46185E-02 rms(broyden)= 0.46118E-02
rms(prec ) = 0.52847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0179
8.6636 5.2243 2.9456 2.3827 2.3827 1.5134 1.5134 1.1766 1.1766 0.8145
0.7681 0.7681 0.7120 0.7120 0.6048 0.6048 0.6167 0.6167 0.5392 0.3337
0.3337 0.4425 0.3889 0.3889 0.3909 0.3909 0.3112 0.3112 0.2552 0.2552
0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18412.66330002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.44243387
PAW double counting = 15138.69759640 -14991.96143295
entropy T*S EENTRO = -0.46927530
eigenvalues EBANDS = -2096.49810827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.16558498 eV
energy without entropy = -307.69630968 energy(sigma->0) = -308.00915988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8305908E-04 (-0.3945762E-06)
number of electron 183.9999982 magnetization
augmentation part 5.0675478 magnetization
Broyden mixing:
rms(total) = 0.22504E-02 rms(broyden)= 0.22501E-02
rms(prec ) = 0.25875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0412
8.7648 5.5174 3.0297 2.3759 2.3759 1.8399 1.3607 1.2664 1.2664 1.0114
0.7582 0.7582 0.8105 0.8105 0.6048 0.6048 0.6881 0.6145 0.6145 0.5909
0.3337 0.3337 0.4376 0.3881 0.3881 0.3936 0.3914 0.3112 0.3112 0.2552
0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18412.65626616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.44208461
PAW double counting = 15138.67536900 -14991.93920022
entropy T*S EENTRO = -0.46918969
eigenvalues EBANDS = -2096.50496687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.16566804 eV
energy without entropy = -307.69647835 energy(sigma->0) = -308.00927147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3695676E-04 (-0.1161160E-06)
number of electron 183.9999982 magnetization
augmentation part 5.0677324 magnetization
Broyden mixing:
rms(total) = 0.36344E-03 rms(broyden)= 0.35634E-03
rms(prec ) = 0.40345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0706
8.9094 5.8444 3.4271 2.3629 2.3629 1.9463 1.6669 1.2670 1.1839 1.1839
0.8971 0.8971 0.7594 0.7594 0.6048 0.6048 0.6942 0.6942 0.6157 0.6157
0.5861 0.3337 0.3337 0.4367 0.3880 0.3880 0.3965 0.3879 0.3112 0.3112
0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18412.65241700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.44190398
PAW double counting = 15138.66232630 -14991.92616588
entropy T*S EENTRO = -0.46906928
eigenvalues EBANDS = -2096.50878440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.16570499 eV
energy without entropy = -307.69663571 energy(sigma->0) = -308.00934856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2472564E-04 (-0.1219523E-06)
number of electron 183.9999982 magnetization
augmentation part 5.0675932 magnetization
Broyden mixing:
rms(total) = 0.11004E-02 rms(broyden)= 0.11002E-02
rms(prec ) = 0.12656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0857
8.9624 6.0522 3.6162 2.3823 2.3823 2.3197 1.4561 1.4561 1.1551 1.1551
1.0097 1.0097 0.7581 0.7581 0.6048 0.6048 0.7151 0.7151 0.6160 0.6160
0.6409 0.5862 0.3337 0.3337 0.4368 0.3880 0.3880 0.3970 0.3880 0.3112
0.3112 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064
0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18412.65177177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.44187960
PAW double counting = 15138.67324922 -14991.93709197
entropy T*S EENTRO = -0.46914470
eigenvalues EBANDS = -2096.50935138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.16572972 eV
energy without entropy = -307.69658502 energy(sigma->0) = -308.00934815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1075325E-04 (-0.6116886E-07)
number of electron 183.9999982 magnetization
augmentation part 5.0677083 magnetization
Broyden mixing:
rms(total) = 0.35234E-03 rms(broyden)= 0.34979E-03
rms(prec ) = 0.40344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
8.9975 6.2502 3.8223 2.6049 2.3649 2.3649 1.5226 1.5226 1.1810 1.1810
1.0408 1.0408 0.7594 0.7594 0.7494 0.7494 0.6048 0.6048 0.6801 0.6161
0.6161 0.5751 0.3337 0.3337 0.4695 0.4340 0.3880 0.3880 0.3963 0.3881
0.3112 0.3112 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1064 0.1064
0.1359 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18412.65391718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.44189270
PAW double counting = 15138.67499503 -14991.93883442
entropy T*S EENTRO = -0.46906845
eigenvalues EBANDS = -2096.50730944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.16574047 eV
energy without entropy = -307.69667203 energy(sigma->0) = -308.00938432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4589213E-05 (-0.3359928E-07)
number of electron 183.9999982 magnetization
augmentation part 5.0677083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12120.04479569
-Hartree energ DENC = -18412.65514267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.44190662
PAW double counting = 15138.67714035 -14991.94097936
entropy T*S EENTRO = -0.46907586
eigenvalues EBANDS = -2096.50609543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.16574506 eV
energy without entropy = -307.69666920 energy(sigma->0) = -308.00938644
--------------------------------------------------------------------------------------------------------
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 -57.8506 2 -58.6068 3 -58.2082 4 -59.3338 5 -61.9629
6 -59.5189 7 -94.0708 8 -93.5499 9 -94.5537 10 -96.1694
11 -93.6874 12 -93.9016 13 -96.4373 14 -93.7550 15 -92.5531
16 -93.8320 17 -81.1582 18 -80.4373 19 -80.9141 20 -80.2297
21 -80.1301 22 -78.8169 23 -81.4698 24 -81.8483 25 -72.7289
26 -73.0375 27 -73.9494 28 -72.5100 29 -73.7101 30 -72.0621
31 -42.2087 32 -41.8559 33 -44.3357 34 -42.2723 35 -42.7054
36 -42.3789 37 -41.9924 38 -41.9746 39 -41.9688 40 -44.5056
41 -44.3917 42 -43.8856 43 -40.6684 44 -42.2182 45 -40.3292
46 -39.5932 47 -40.4481 48 -43.9148 49 -43.7870 50 -42.0721
51 -40.5734 52 -42.3036 53 -41.5574 54 -42.1714 55 -40.4490
56 -40.5081 57 -40.5220 58 -42.3821 59 -42.3394 60 -42.2959
61 -45.2201 62 -45.0393 63 -39.4846 64 -40.7732 65 -39.5438
66 -39.0023 67 -40.2516 68 -40.2428 69 -43.5797 70 -43.5314
71 -42.9877 72 -43.8143
E-fermi : -5.0006 XC(G=0): -1.2789 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5548 2.00000
2 -25.3766 2.00000
3 -25.2156 2.00000
4 -25.0621 2.00000
5 -24.4394 2.00000
6 -24.3110 2.00000
7 -21.8446 2.00000
8 -21.2868 2.00000
9 -20.8570 2.00000
10 -20.8262 2.00000
11 -20.4337 2.00000
12 -19.7987 2.00000
13 -17.9117 2.00000
14 -17.6867 2.00000
15 -17.4785 2.00000
16 -17.3491 2.00000
17 -16.9347 2.00000
18 -16.5210 2.00000
19 -16.4285 2.00000
20 -14.1835 2.00000
21 -14.1478 2.00000
22 -13.7445 2.00000
23 -13.5203 2.00000
24 -13.3947 2.00000
25 -13.3633 2.00000
26 -12.6107 2.00000
27 -12.5700 2.00000
28 -12.5576 2.00000
29 -12.2404 2.00000
30 -12.1999 2.00000
31 -12.0073 2.00000
32 -11.7651 2.00000
33 -11.6874 2.00000
34 -11.6180 2.00000
35 -11.6071 2.00000
36 -11.3209 2.00000
37 -11.0464 2.00000
38 -10.8074 2.00000
39 -10.6660 2.00000
40 -10.3542 2.00000
41 -10.2155 2.00000
42 -10.2131 2.00000
43 -10.1970 2.00000
44 -9.9857 2.00000
45 -9.9311 2.00000
46 -9.9106 2.00000
47 -9.8611 2.00000
48 -9.5744 2.00000
49 -9.5011 2.00000
50 -9.4896 2.00000
51 -9.3355 2.00000
52 -9.1789 2.00000
53 -9.0800 2.00000
54 -9.0786 2.00000
55 -8.9736 2.00000
56 -8.8568 2.00000
57 -8.6583 2.00000
58 -8.3609 2.00000
59 -8.3530 2.00000
60 -8.3119 2.00000
61 -8.2337 2.00000
62 -8.1362 2.00000
63 -8.1285 2.00000
64 -8.0771 2.00000
65 -7.9742 2.00000
66 -7.7458 2.00000
67 -7.7180 2.00000
68 -7.6598 2.00000
69 -7.4624 2.00000
70 -7.3687 2.00000
71 -7.3083 2.00000
72 -7.2193 2.00000
73 -7.0162 2.00000
74 -6.8569 2.00000
75 -6.8072 2.00000
76 -6.5501 2.00000
77 -6.4766 2.00000
78 -6.0938 2.00000
79 -5.9722 2.00000
80 -5.9554 2.00000
81 -5.8515 2.00000
82 -5.6775 2.00002
83 -5.6239 2.00010
84 -5.5439 2.00084
85 -5.4302 2.00963
86 -5.3614 2.02856
87 -5.1274 1.86912
88 -5.1053 1.76539
89 -5.0364 1.29728
90 -5.0121 1.09703
91 -5.0105 1.08356
92 -5.0076 1.05873
93 -4.9961 0.96182
94 -4.9818 0.84116
95 -4.9715 0.75650
96 -4.9550 0.62502
97 -4.9387 0.50248
98 -4.8840 0.17547
99 -4.7592 -0.07082
100 -4.4717 -0.00118
101 -4.4503 -0.00070
102 -4.0947 -0.00000
103 -3.9898 -0.00000
104 -3.5542 -0.00000
105 -3.0956 -0.00000
106 -1.8039 -0.00000
107 -1.6612 -0.00000
108 -1.5964 -0.00000
109 -1.2646 -0.00000
110 -1.1057 -0.00000
111 -1.0667 -0.00000
112 -0.9151 -0.00000
113 -0.8705 -0.00000
114 -0.6171 -0.00000
115 -0.4661 -0.00000
116 -0.3919 -0.00000
117 -0.2820 -0.00000
118 -0.1970 -0.00000
119 -0.1871 -0.00000
120 -0.1648 -0.00000
121 -0.0490 -0.00000
122 -0.0035 -0.00000
123 0.1136 -0.00000
124 0.1781 -0.00000
125 0.1960 -0.00000
126 0.2281 -0.00000
127 0.3270 0.00000
128 0.3731 0.00000
129 0.3791 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
10.200 13.564 -0.001 0.002 0.001 0.002 -0.007 -0.003
13.564 18.036 -0.001 0.003 0.001 0.002 -0.009 -0.004
-0.001 -0.001 -4.328 0.002 -0.003 8.467 -0.003 0.005
0.002 0.003 0.002 -4.327 0.001 -0.003 8.465 -0.002
0.001 0.001 -0.003 0.001 -4.322 0.005 -0.002 8.454
0.002 0.002 8.467 -0.003 0.005 -18.698 0.005 -0.009
-0.007 -0.009 -0.003 8.465 -0.002 0.005 -18.694 0.005
-0.003 -0.004 0.005 -0.002 8.454 -0.009 0.005 -18.672
total augmentation occupancy for first ion, spin component: 1
7.693 -3.326 0.010 0.093 0.036 0.000 0.015 0.008
-3.326 1.467 -0.003 -0.085 -0.030 0.000 -0.009 -0.005
0.010 -0.003 1.584 -0.024 -0.014 0.138 -0.005 0.005
0.093 -0.085 -0.024 1.619 0.048 -0.005 0.139 0.002
0.036 -0.030 -0.014 0.048 1.717 0.005 0.002 0.133
0.000 0.000 0.138 -0.005 0.005 0.012 -0.001 0.001
0.015 -0.009 -0.005 0.139 0.002 -0.001 0.012 0.000
0.008 -0.005 0.005 0.002 0.133 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 3139.71482 2811.21045 6169.10727 4.24674 -0.67380 960.22993
Hartree 5081.44737 5113.75363 8217.38725 -102.90011 -58.25503 825.69031
E(xc) -696.65774 -696.83156 -696.69530 -0.03306 0.16649 0.11216
Local -10200.94769 -9927.76239-16336.10622 104.73557 33.87133 -1774.59465
n-local 0.46514 -6.81153 -0.75008 12.06351 4.60910 4.44643
augment 3.35927 3.25379 0.94534 -2.05353 -0.10436 -0.55223
Kinetic 2645.16186 2650.57454 2605.31302 -12.45451 7.68182 -9.81122
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.6942145 -39.8503182 -28.0359733 3.6046042 -12.7044501 5.5207213
in kB -2.6158597 -7.0941418 -4.9909557 0.6416906 -2.2616424 0.9827972
external PRESSURE = -4.9003191 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.126E+03 -.359E+02 -.109E+03 -.127E+03 0.365E+02 0.107E+03 0.788E+00 -.367E+00 0.219E+01 0.101E-02 -.512E-03 -.126E-04
0.752E+02 0.186E+03 0.915E+01 -.751E+02 -.183E+03 -.741E+01 -.647E+00 -.256E+01 -.190E+01 0.136E-02 -.185E-03 0.247E-03
0.168E+03 0.118E+03 0.312E+02 -.166E+03 -.116E+03 -.310E+02 -.176E+01 -.242E+01 -.235E+00 0.934E-04 -.633E-03 0.458E-03
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0.322E+02 -.770E+02 -.372E+02 -.329E+02 0.757E+02 0.373E+02 0.937E+00 0.297E+01 0.258E+00 0.100E-02 -.107E-02 0.550E-04
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0.329E+02 0.104E+03 0.100E+03 -.358E+02 -.988E+02 -.988E+02 0.142E+00 -.959E+01 -.873E+01 0.709E-03 0.720E-03 0.259E-03
0.706E+02 0.999E+02 -.367E+02 -.674E+02 -.991E+02 0.461E+02 -.121E+02 -.354E+01 -.170E+02 0.102E-02 0.917E-03 -.358E-03
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0.567E+02 -.174E+03 -.199E+03 -.714E+02 0.183E+03 0.224E+03 0.174E+02 -.885E+01 -.263E+02 0.255E-02 -.114E-02 -.328E-03
0.749E+02 -.170E+03 0.230E+03 -.420E+02 0.174E+03 -.228E+03 -.347E+02 -.407E+01 -.330E+01 0.144E-02 -.906E-03 0.221E-02
0.273E+03 -.225E+03 -.787E+02 -.261E+03 0.258E+03 0.780E+02 -.146E+02 -.331E+02 0.121E+01 -.710E-04 -.425E-03 0.433E-03
0.309E+02 -.771E+02 -.253E+02 -.281E+02 0.822E+02 0.310E+02 -.371E+01 -.833E+01 -.927E+01 0.268E-02 -.104E-02 -.451E-04
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0.491E+02 0.417E+02 -.197E+03 -.501E+02 -.639E+02 0.210E+03 0.224E+01 0.207E+02 -.135E+02 0.185E-02 -.416E-03 -.109E-02
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0.477E+02 0.290E+02 -.751E+02 -.492E+02 -.316E+02 0.794E+02 0.136E+01 0.271E+01 -.435E+01 0.222E-03 -.150E-03 -.870E-04
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0.310E+02 -.634E+02 0.720E+02 -.339E+02 0.664E+02 -.741E+02 0.389E+01 -.430E+01 0.279E+01 0.389E-03 -.150E-03 0.243E-03
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0.568E+02 0.597E+02 0.404E+02 -.612E+02 -.615E+02 -.442E+02 0.408E+01 0.150E+01 0.344E+01 0.264E-03 -.864E-04 0.785E-04
0.763E+02 0.129E+02 0.471E+02 -.803E+02 -.122E+02 -.509E+02 0.396E+01 -.824E+00 0.365E+01 -.747E-04 -.178E-03 0.164E-03
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0.116E+03 0.458E+01 -.412E+02 -.122E+03 -.618E+01 0.433E+02 0.672E+01 0.200E+01 -.267E+01 -.959E-04 -.672E-04 0.212E-04
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0.906E+01 0.656E+01 0.179E+02 -.769E+01 -.408E+01 -.167E+02 0.228E+00 0.557E+00 0.246E+00 0.459E-03 0.784E-04 0.931E-04
0.444E+01 0.247E+02 0.188E+02 -.486E+01 -.241E+02 -.187E+02 -.159E+00 0.167E+00 -.958E-03 0.178E-03 0.110E-03 0.106E-03
0.213E+02 0.583E+02 -.145E+02 -.218E+02 -.593E+02 0.150E+02 0.128E+01 0.177E+01 0.930E+00 0.284E-03 0.990E-04 -.173E-03
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0.716E+02 -.351E+02 -.126E+02 -.800E+02 0.396E+02 0.913E+01 0.637E+01 -.387E+01 0.286E+01 0.406E-03 -.136E-03 -.237E-03
-.299E+02 -.567E+02 -.609E+02 0.347E+02 0.628E+02 0.648E+02 -.369E+01 -.565E+01 -.341E+01 0.390E-03 -.839E-04 -.187E-03
-.281E+02 -.187E+02 0.411E+02 0.282E+02 0.172E+02 -.423E+02 0.304E+00 -.561E-02 0.686E+00 0.362E-03 -.131E-03 0.137E-03
0.907E+01 -.423E+01 0.162E+01 -.904E+01 0.423E+01 -.163E+01 -.488E-02 0.604E-03 0.629E-02 -.681E-03 0.525E-04 0.888E-04
0.403E+01 -.925E+01 -.235E+02 -.771E+01 0.101E+02 0.238E+02 0.243E+01 -.117E+01 0.137E+00 -.458E-05 -.286E-03 0.955E-05
-.678E+02 -.168E+02 -.998E+01 0.670E+02 0.170E+02 0.900E+01 -.285E+01 -.892E+00 -.821E+00 -.260E-03 -.134E-03 0.123E-03
-.192E+01 -.321E+01 0.365E+02 0.146E+01 0.333E+01 -.345E+02 -.137E+00 0.558E-02 0.247E+00 0.262E-03 -.119E-03 0.236E-03
-.873E+01 -.138E+02 -.758E+01 0.940E+01 0.125E+02 0.640E+01 0.137E+00 -.267E+00 -.265E+00 0.222E-03 -.602E-03 -.531E-03
-.551E+01 0.346E+01 -.381E+00 0.551E+01 -.346E+01 0.382E+00 -.417E-02 -.392E-02 -.290E-02 -.252E-03 0.672E-04 -.321E-04
-.114E+02 -.140E+02 -.294E+02 0.115E+02 0.141E+02 0.290E+02 -.184E-02 -.139E+00 0.103E+00 0.293E-03 0.200E-04 -.198E-03
0.169E+02 -.693E+02 0.152E+02 -.168E+02 0.729E+02 -.169E+02 0.638E+00 -.439E+01 0.184E+01 0.198E-03 -.249E-03 0.535E-04
0.765E+01 -.302E+02 -.644E+02 -.742E+01 0.309E+02 0.691E+02 0.246E+00 -.106E+01 -.511E+01 0.232E-03 -.241E-03 -.407E-04
0.574E+02 -.106E+02 0.406E+01 -.610E+02 0.797E+01 -.523E+01 0.491E+01 0.151E+01 0.892E+00 0.317E-03 -.226E-03 0.271E-04
0.510E+01 -.673E+02 0.853E+02 -.562E+01 0.709E+02 -.891E+02 0.991E+00 -.480E+01 0.501E+01 0.833E-04 -.212E-03 0.102E-03
-.107E+02 -.483E+02 -.805E+02 0.108E+02 0.495E+02 0.830E+02 0.916E+00 -.151E+01 -.544E+01 -.653E-05 -.267E-03 0.175E-04
-.311E+02 0.363E+01 0.486E+02 0.314E+02 -.366E+01 -.489E+02 -.786E-01 -.865E-01 0.215E+01 0.104E-03 0.300E-03 0.346E-03
-.623E+02 0.299E+02 -.161E+02 0.656E+02 -.319E+02 0.185E+02 -.284E+01 0.586E+00 -.176E+01 -.167E-03 0.597E-03 -.837E-04
0.317E+02 0.397E+02 0.172E+01 -.341E+02 -.409E+02 -.829E+00 0.260E+01 0.129E+01 -.674E+00 0.167E-03 0.143E-03 0.880E-06
0.541E+01 -.906E+01 0.488E+02 -.587E+01 0.102E+02 -.506E+02 0.597E+00 -.157E+01 0.213E+01 0.188E-03 0.110E-03 0.123E-03
0.142E+02 -.133E+02 -.311E+02 -.151E+02 0.141E+02 0.308E+02 0.144E+01 -.162E+01 -.119E+01 0.335E-03 0.144E-03 -.127E-03
0.115E+02 0.543E+02 -.177E+02 -.120E+02 -.553E+02 0.178E+02 0.115E+01 0.229E+01 0.146E+00 0.189E-03 0.170E-03 -.729E-04
-.117E+02 -.535E+02 -.595E+02 0.115E+02 0.573E+02 0.613E+02 0.579E+00 -.537E+01 -.254E+01 0.280E-03 0.376E-03 -.238E-03
-.691E+02 0.434E+02 -.550E+02 0.708E+02 -.445E+02 0.556E+02 -.397E+01 0.231E+01 -.267E+01 0.977E-04 0.285E-03 -.153E-03
-.711E+02 -.253E+01 0.613E+02 0.779E+02 0.571E+01 -.666E+02 -.560E+01 -.304E+01 0.453E+01 0.449E-04 0.159E-03 0.997E-04
-.354E+02 0.850E+02 -.347E+02 0.394E+02 -.954E+02 0.429E+02 -.241E+01 0.688E+01 -.571E+01 0.669E-04 0.185E-03 0.218E-04
-----------------------------------------------------------------------------------------------
0.536E+02 0.372E+02 -.196E+02 0.348E-12 -.242E-12 0.384E-12 -.536E+02 -.373E+02 0.196E+02 0.305E-01 -.797E-02 0.747E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.47013 10.42285 5.71908 -0.414834 0.220394 0.179302
9.08728 7.76179 5.07398 -0.600051 0.562106 -0.161548
5.19246 8.99826 4.26257 0.101735 -0.162940 -0.043085
21.22648 13.48770 6.47247 8.883406 7.307494 -2.958693
21.37737 12.76970 11.98802 -0.823899 1.513845 1.393369
16.89553 15.54883 6.37435 0.257402 1.671878 0.350183
8.97799 9.63269 5.09552 0.376621 -0.259941 1.551721
6.15246 10.58543 4.51916 -0.896707 -0.198031 0.154206
11.46629 10.65672 6.02549 -1.638669 -3.411497 8.412674
11.41618 7.94863 2.85163 0.576592 0.640580 0.752351
11.95253 8.08253 8.30683 -0.754554 -1.299079 -1.842944
20.51719 12.43933 7.31269 -5.421296 -6.230933 3.764607
18.82184 14.94760 5.61749 -1.425207 1.363715 -1.739507
18.27263 8.40054 5.79314 0.119863 2.779727 -3.100665
16.10386 6.54043 4.73595 -2.853761 -4.812371 -7.337638
16.06108 7.37412 7.79451 -8.841333 -2.717551 -7.640418
9.41095 10.03280 3.53791 -1.224887 1.582000 -0.887390
9.78090 10.47744 6.35023 2.653756 0.398739 -1.634524
6.90496 11.30380 3.20024 -1.722979 0.356635 -1.734862
5.07505 11.66831 5.08602 -2.057137 0.554218 0.570433
15.85822 12.30792 6.20908 -0.923034 -3.198435 -3.527271
19.09869 10.07802 6.01084 -2.390735 -2.075420 0.173944
18.38155 14.42709 4.02375 0.738154 1.618814 0.935217
19.96392 16.31797 5.71137 -2.666405 -1.563912 2.994587
11.46325 8.55513 6.47786 2.206060 3.208044 0.792604
11.24071 8.97304 9.70693 1.217197 -1.536338 -1.201889
5.48892 12.63370 13.22088 -0.001554 -0.007456 0.027228
16.63112 7.48827 5.83047 3.917091 5.352120 8.858529
17.20614 7.73283 8.66790 10.706303 2.586608 9.303769
16.99267 5.13037 3.86709 -3.258459 4.730393 -0.645528
7.18613 9.84496 6.61364 -0.155260 0.142832 -0.027345
7.85971 11.42358 6.05499 -0.577996 -0.672980 -0.239473
8.77102 10.73666 3.11246 0.980601 -1.297276 0.764758
8.89985 7.25173 6.01455 0.090535 -0.015805 0.460828
10.01794 7.33410 4.68870 0.495722 -0.062826 -0.139197
8.28623 7.48022 4.39209 -0.365146 -0.354925 -0.419884
4.39757 9.17099 3.52629 -0.102718 -0.154223 -0.135655
4.70295 8.70880 5.21868 0.180392 0.155751 -0.252586
5.79959 8.13730 3.94093 -0.078292 0.045841 -0.086154
6.21262 11.60346 2.49424 1.726130 -0.550283 1.420799
4.18820 11.36938 5.43173 1.211081 0.402461 -0.539705
11.74679 10.93688 4.75192 0.997473 1.096119 -4.591733
11.99900 11.75590 7.19398 -0.442032 -1.226856 -1.586610
15.08945 10.78672 5.49632 1.599693 3.035816 1.512700
13.43460 5.49862 2.67133 -0.581790 0.793821 0.122281
11.05707 6.80990 7.84680 0.764706 0.801137 1.398248
13.48950 7.63200 8.66088 -1.892932 0.659834 -0.369757
10.45952 9.45149 9.34357 -2.004406 0.636298 -0.569049
11.74577 9.72286 10.13851 1.090182 0.388153 0.493894
11.43584 10.39469 3.74188 0.399328 -1.487769 -0.544285
0.59247 13.26532 14.11695 0.015603 -0.002119 -0.000603
19.17295 13.06148 7.25363 -1.243972 -0.293509 0.414359
22.45228 13.90029 6.75829 -3.558813 -0.683541 -1.799033
16.52431 12.21994 4.12968 -0.594293 0.124542 2.177497
20.53070 14.34574 13.46619 0.812545 -1.521543 -1.443384
26.53972 7.92901 12.85752 -0.002336 -0.001475 -0.001508
17.50979 10.66723 8.52077 0.111618 -0.077480 -0.290635
16.79621 16.59427 5.91882 0.781713 -0.816194 0.141447
16.87784 15.77060 7.47203 0.475375 -0.412289 -0.457288
15.85168 15.18313 6.15863 1.327335 -1.071754 -0.284930
18.25272 15.15211 3.32258 0.472376 -1.137144 1.229602
19.75632 16.56602 6.73620 0.976432 -0.276779 -2.862126
18.34780 8.36925 4.11494 0.232569 -0.117392 1.859445
19.40582 7.97399 6.55810 0.445803 -1.442237 0.660444
14.81125 5.88738 5.14872 0.218604 0.034224 0.220532
15.77893 7.43055 3.51485 0.136890 -0.483951 0.298248
15.06489 8.44293 8.47345 0.530776 -0.826774 -1.552972
15.37210 5.92748 7.74329 0.694042 1.298500 0.238436
17.09771 8.70185 9.13310 0.429590 -1.519164 -0.807768
18.04596 7.23429 9.21246 -2.230192 1.219541 -2.002673
17.72306 5.50675 3.31253 1.205277 0.148250 -0.750428
17.25814 4.44233 4.44747 1.589104 -3.450239 2.582498
-----------------------------------------------------------------------------------
total drift: 0.018449 -0.011413 0.008831
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -308.1657450599 eV
energy without entropy= -307.6966692046 energy(sigma->0) = -308.00938644
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.677 1.532 0.014 2.223
2 0.679 1.504 0.018 2.202
3 0.671 1.501 0.017 2.189
4 0.755 1.263 0.010 2.028
5 0.891 0.765 0.000 1.656
6 0.665 1.388 0.016 2.069
7 0.681 0.968 0.313 1.961
8 0.680 1.004 0.348 2.033
9 0.718 0.864 0.170 1.752
10 0.956 0.433 0.004 1.393
11 0.680 0.842 0.149 1.671
12 0.833 0.957 0.155 1.945
13 0.700 0.694 0.176 1.570
14 0.679 0.821 0.164 1.664
15 0.692 1.027 0.285 2.004
16 0.705 0.997 0.279 1.981
17 1.252 2.908 0.009 4.169
18 1.270 2.870 0.008 4.148
19 1.247 2.910 0.009 4.166
20 1.243 2.949 0.010 4.202
21 1.328 2.505 0.000 3.833
22 1.297 2.654 0.003 3.953
23 1.254 2.870 0.009 4.133
24 1.276 2.790 0.009 4.076
25 1.078 1.781 0.004 2.863
26 0.986 2.196 0.017 3.200
27 1.131 1.596 0.000 2.727
28 0.996 2.151 0.007 3.153
29 0.981 2.275 0.012 3.267
30 0.984 2.220 0.018 3.222
31 0.158 0.002 0.000 0.160
32 0.153 0.002 0.000 0.155
33 0.130 0.004 0.000 0.135
34 0.162 0.002 0.000 0.165
35 0.162 0.002 0.000 0.164
36 0.165 0.002 0.000 0.167
37 0.162 0.002 0.000 0.164
38 0.159 0.002 0.000 0.161
39 0.161 0.002 0.000 0.164
40 0.137 0.004 0.000 0.142
41 0.146 0.005 0.000 0.151
42 0.168 0.001 0.000 0.170
43 0.128 0.000 0.000 0.129
44 0.084 0.000 0.000 0.084
45 0.099 0.000 0.000 0.099
46 0.136 0.000 0.000 0.137
47 0.132 0.001 0.000 0.133
48 0.172 0.005 0.000 0.177
49 0.166 0.004 0.000 0.170
50 0.103 0.001 0.000 0.104
51 0.100 0.000 0.000 0.100
52 0.140 0.001 0.000 0.141
53 0.122 0.001 0.000 0.123
54 0.085 0.000 0.000 0.085
55 0.098 0.000 0.000 0.099
56 0.101 0.000 0.000 0.101
57 0.101 0.000 0.000 0.101
58 0.153 0.002 0.000 0.155
59 0.158 0.002 0.000 0.160
60 0.152 0.002 0.000 0.154
61 0.139 0.005 0.000 0.144
62 0.130 0.003 0.000 0.134
63 0.132 0.000 0.000 0.132
64 0.153 0.001 0.000 0.153
65 0.150 0.001 0.000 0.150
66 0.147 0.001 0.000 0.148
67 0.139 0.001 0.000 0.139
68 0.138 0.000 0.000 0.139
69 0.142 0.003 0.000 0.145
70 0.135 0.003 0.000 0.138
71 0.169 0.005 0.000 0.174
72 0.187 0.006 0.000 0.193
--------------------------------------------------
tot 33.84 51.31 2.24 87.39
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 825.110
User time (sec): 723.343
System time (sec): 101.767
Elapsed time (sec): 825.602
Maximum memory used (kb): 1342704.
Average memory used (kb): N/A
Minor page faults: 487134
Major page faults: 0
Voluntary context switches: 16330