./iterations/neb0_image01_iter31_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:39:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.358 0.547 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.354 0.435 0.559- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.451 0.477 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.633 0.646 0.349- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.601 0.552 0.501- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.645 0.752 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.335 0.520 0.525- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.420 0.557 0.410- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.229 0.523 0.559- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.187 0.436 0.701- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.210 0.377 0.518- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.590 0.584 0.386- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.627 0.734 0.386- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.584 0.459 0.246- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.553 0.324 0.313- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.651 0.355 0.315- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.348 0.577 0.601- 33 0.98 7 1.66
18 0.280 0.519 0.518- 9 1.64 7 1.65
19 0.433 0.592 0.509- 40 0.97 8 1.69
20 0.433 0.609 0.327- 41 0.97 8 1.66
21 0.539 0.619 0.381- 54 0.99 12 1.67
22 0.590 0.519 0.319- 12 1.64 14 1.64
23 0.572 0.749 0.374- 61 0.97 13 1.68
24 0.655 0.784 0.316- 62 0.97 13 1.66
25 0.210 0.445 0.593- 9 1.75 10 1.75 11 1.76
26 0.204 0.398 0.408- 48 1.02 49 1.02 11 1.72
27 0.137 0.476 0.721- 50 1.02 51 1.02 10 1.73
28 0.597 0.381 0.289- 14 1.73 16 1.75 15 1.76
29 0.692 0.401 0.263- 69 1.01 70 1.02 16 1.72
30 0.529 0.281 0.226- 72 1.02 71 1.02 15 1.72
31 0.348 0.511 0.362- 1 1.10
32 0.343 0.595 0.397- 1 1.10
33 0.378 0.595 0.591- 17 0.98
34 0.345 0.396 0.510- 2 1.10
35 0.338 0.421 0.623- 2 1.10
36 0.390 0.434 0.569- 2 1.10
37 0.487 0.487 0.392- 3 1.10
38 0.441 0.453 0.332- 3 1.10
39 0.445 0.442 0.450- 3 1.10
40 0.463 0.607 0.515- 19 0.97
41 0.465 0.612 0.315- 20 0.97
42 0.228 0.567 0.639- 9 1.49
43 0.201 0.551 0.487- 9 1.49
44 0.181 0.363 0.715- 10 1.49
45 0.219 0.466 0.767- 10 1.49
46 0.254 0.340 0.524- 11 1.49
47 0.173 0.332 0.545- 11 1.49
48 0.231 0.413 0.372- 26 1.02
49 0.176 0.422 0.386- 26 1.02
50 0.136 0.525 0.736- 27 1.02
51 0.109 0.462 0.687- 27 1.02
52 0.666 0.628 0.368- 4 1.10
53 0.632 0.647 0.275- 4 1.11
54 0.541 0.668 0.376- 21 0.99
55 0.633 0.525 0.504- 5 1.10
56 0.574 0.516 0.522- 5 1.10
57 0.601 0.592 0.551- 5 1.10
58 0.640 0.804 0.521- 6 1.10
59 0.681 0.740 0.512- 6 1.10
60 0.626 0.721 0.550- 6 1.10
61 0.562 0.795 0.371- 23 0.97
62 0.673 0.820 0.341- 24 0.97
63 0.536 0.457 0.218- 14 1.49
64 0.613 0.475 0.169- 14 1.49
65 0.573 0.273 0.374- 15 1.49
66 0.516 0.362 0.356- 15 1.49
67 0.660 0.361 0.412- 16 1.49
68 0.655 0.284 0.286- 16 1.49
69 0.705 0.442 0.294- 29 1.01
70 0.695 0.404 0.196- 29 1.02
71 0.507 0.304 0.185- 30 1.02
72 0.546 0.246 0.192- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.358179450 0.546623930 0.413968160
0.353671250 0.434806540 0.559461580
0.451035640 0.477181860 0.395095610
0.632662810 0.645996870 0.348993070
0.600590920 0.551617420 0.501298900
0.645220270 0.751508920 0.502665390
0.334749630 0.520107460 0.524707670
0.419858020 0.557430050 0.409694710
0.229342720 0.522881050 0.558929550
0.187327260 0.436446530 0.700596860
0.210303570 0.377004670 0.518039770
0.589535420 0.583505920 0.386373430
0.627021920 0.734471620 0.385500410
0.584008160 0.458635170 0.246280960
0.552922930 0.324204920 0.312715020
0.651078490 0.355223870 0.314569890
0.347958260 0.576877510 0.600690230
0.279814360 0.518605620 0.517552220
0.432814350 0.592131270 0.508760200
0.433061930 0.608907740 0.326790280
0.539215690 0.618851110 0.380602300
0.590387320 0.518900050 0.319255080
0.572190320 0.749300930 0.373999820
0.654788740 0.783842710 0.315594730
0.209751430 0.444713490 0.593099140
0.204227540 0.398155190 0.407591470
0.136908840 0.475525840 0.720752290
0.596561760 0.380569810 0.289213020
0.692153890 0.401445410 0.263427440
0.529007630 0.281145540 0.225855090
0.348131370 0.510831460 0.361727940
0.342525480 0.594951840 0.396974160
0.377849950 0.595130480 0.591209270
0.344981600 0.396223650 0.510073500
0.337945180 0.420931690 0.623151280
0.390016770 0.433571440 0.569437050
0.487148130 0.486651330 0.392077220
0.441469560 0.452840340 0.332106730
0.444839350 0.441660620 0.449646590
0.463432980 0.607145530 0.514938900
0.464977770 0.612081870 0.315472670
0.227726650 0.567037220 0.639180420
0.200505070 0.550949410 0.487262820
0.180632950 0.363379050 0.714853540
0.218869710 0.465602640 0.766619910
0.253560090 0.340445150 0.523877870
0.172699580 0.332438060 0.544703620
0.231235380 0.412850280 0.371592590
0.176248380 0.421621690 0.385501100
0.136101640 0.525131530 0.735768150
0.108853250 0.461696060 0.687328860
0.666069690 0.627603770 0.367687390
0.631892740 0.646800770 0.275336230
0.541297970 0.667935320 0.375891000
0.632705770 0.525029840 0.504118750
0.574481110 0.516091120 0.521624420
0.601478880 0.592178200 0.550846940
0.639962970 0.804289270 0.520836530
0.680812750 0.740094570 0.512026630
0.626222860 0.720950300 0.550390840
0.561804090 0.795177360 0.371053300
0.672735770 0.819503150 0.340630630
0.536346330 0.456648190 0.217562390
0.613186220 0.474722140 0.168679970
0.572842480 0.273426520 0.373947920
0.516100800 0.361992110 0.356111610
0.660332140 0.361338450 0.412086590
0.654901590 0.283810040 0.286468600
0.705397670 0.442235520 0.293715260
0.695086060 0.404361400 0.196090380
0.506761480 0.304323270 0.184949680
0.546401590 0.245634580 0.191918150
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)
0.35817945 0.54662393 0.41396816
0.35367125 0.43480654 0.55946158
0.45103564 0.47718186 0.39509561
0.63266281 0.64599687 0.34899307
0.60059092 0.55161742 0.50129890
0.64522027 0.75150892 0.50266539
0.33474963 0.52010746 0.52470767
0.41985802 0.55743005 0.40969471
0.22934272 0.52288105 0.55892955
0.18732726 0.43644653 0.70059686
0.21030357 0.37700467 0.51803977
0.58953542 0.58350592 0.38637343
0.62702192 0.73447162 0.38550041
0.58400816 0.45863517 0.24628096
0.55292293 0.32420492 0.31271502
0.65107849 0.35522387 0.31456989
0.34795826 0.57687751 0.60069023
0.27981436 0.51860562 0.51755222
0.43281435 0.59213127 0.50876020
0.43306193 0.60890774 0.32679028
0.53921569 0.61885111 0.38060230
0.59038732 0.51890005 0.31925508
0.57219032 0.74930093 0.37399982
0.65478874 0.78384271 0.31559473
0.20975143 0.44471349 0.59309914
0.20422754 0.39815519 0.40759147
0.13690884 0.47552584 0.72075229
0.59656176 0.38056981 0.28921302
0.69215389 0.40144541 0.26342744
0.52900763 0.28114554 0.22585509
0.34813137 0.51083146 0.36172794
0.34252548 0.59495184 0.39697416
0.37784995 0.59513048 0.59120927
0.34498160 0.39622365 0.51007350
0.33794518 0.42093169 0.62315128
0.39001677 0.43357144 0.56943705
0.48714813 0.48665133 0.39207722
0.44146956 0.45284034 0.33210673
0.44483935 0.44166062 0.44964659
0.46343298 0.60714553 0.51493890
0.46497777 0.61208187 0.31547267
0.22772665 0.56703722 0.63918042
0.20050507 0.55094941 0.48726282
0.18063295 0.36337905 0.71485354
0.21886971 0.46560264 0.76661991
0.25356009 0.34044515 0.52387787
0.17269958 0.33243806 0.54470362
0.23123538 0.41285028 0.37159259
0.17624838 0.42162169 0.38550110
0.13610164 0.52513153 0.73576815
0.10885325 0.46169606 0.68732886
0.66606969 0.62760377 0.36768739
0.63189274 0.64680077 0.27533623
0.54129797 0.66793532 0.37589100
0.63270577 0.52502984 0.50411875
0.57448111 0.51609112 0.52162442
0.60147888 0.59217820 0.55084694
0.63996297 0.80428927 0.52083653
0.68081275 0.74009457 0.51202663
0.62622286 0.72095030 0.55039084
0.56180409 0.79517736 0.37105330
0.67273577 0.81950315 0.34063063
0.53634633 0.45664819 0.21756239
0.61318622 0.47472214 0.16867997
0.57284248 0.27342652 0.37394792
0.51610080 0.36199211 0.35611161
0.66033214 0.36133845 0.41208659
0.65490159 0.28381004 0.28646860
0.70539767 0.44223552 0.29371526
0.69508606 0.40436140 0.19609038
0.50676148 0.30432327 0.18494968
0.54640159 0.24563458 0.19191815
position of ions in cartesian coordinates (Angst):
10.74538350 10.93247860 6.20952240
10.61013750 8.69613080 8.39192370
13.53106920 9.54363720 5.92643415
18.97988430 12.91993740 5.23489605
18.01772760 11.03234840 7.51948350
19.35660810 15.03017840 7.53998085
10.04248890 10.40214920 7.87061505
12.59574060 11.14860100 6.14542065
6.88028160 10.45762100 8.38394325
5.61981780 8.72893060 10.50895290
6.30910710 7.54009340 7.77059655
17.68606260 11.67011840 5.79560145
18.81065760 14.68943240 5.78250615
17.52024480 9.17270340 3.69421440
16.58768790 6.48409840 4.69072530
19.53235470 7.10447740 4.71854835
10.43874780 11.53755020 9.01035345
8.39443080 10.37211240 7.76328330
12.98443050 11.84262540 7.63140300
12.99185790 12.17815480 4.90185420
16.17647070 12.37702220 5.70903450
17.71161960 10.37800100 4.78882620
17.16570960 14.98601860 5.60999730
19.64366220 15.67685420 4.73392095
6.29254290 8.89426980 8.89648710
6.12682620 7.96310380 6.11387205
4.10726520 9.51051680 10.81128435
17.89685280 7.61139620 4.33819530
20.76461670 8.02890820 3.95141160
15.87022890 5.62291080 3.38782635
10.44394110 10.21662920 5.42591910
10.27576440 11.89903680 5.95461240
11.33549850 11.90260960 8.86813905
10.34944800 7.92447300 7.65110250
10.13835540 8.41863380 9.34726920
11.70050310 8.67142880 8.54155575
14.61444390 9.73302660 5.88115830
13.24408680 9.05680680 4.98160095
13.34518050 8.83321240 6.74469885
13.90298940 12.14291060 7.72408350
13.94933310 12.24163740 4.73209005
6.83179950 11.34074440 9.58770630
6.01515210 11.01898820 7.30894230
5.41898850 7.26758100 10.72280310
6.56609130 9.31205280 11.49929865
7.60680270 6.80890300 7.85816805
5.18098740 6.64876120 8.17055430
6.93706140 8.25700560 5.57388885
5.28745140 8.43243380 5.78251650
4.08304920 10.50263060 11.03652225
3.26559750 9.23392120 10.30993290
19.98209070 12.55207540 5.51531085
18.95678220 12.93601540 4.13004345
16.23893910 13.35870640 5.63836500
18.98117310 10.50059680 7.56178125
17.23443330 10.32182240 7.82436630
18.04436640 11.84356400 8.26270410
19.19888910 16.08578540 7.81254795
20.42438250 14.80189140 7.68039945
18.78668580 14.41900600 8.25586260
16.85412270 15.90354720 5.56579950
20.18207310 16.39006300 5.10945945
16.09038990 9.13296380 3.26343585
18.39558660 9.49444280 2.53019955
17.18527440 5.46853040 5.60921880
15.48302400 7.23984220 5.34167415
19.80996420 7.22676900 6.18129885
19.64704770 5.67620080 4.29702900
21.16193010 8.84471040 4.40572890
20.85258180 8.08722800 2.94135570
15.20284440 6.08646540 2.77424520
16.39204770 4.91269160 2.87877225
--------------------------------------------------------------------------------------------------------
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 1508477. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7999. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2402
Maximum index for augmentation-charges 4247 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1509467E+04 (-0.4351486E+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 = 15401.93433790
-Hartree energ DENC = -20920.40488769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78321674
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00156427
eigenvalues EBANDS = -1041.69369528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.46735958 eV
energy without entropy = 1509.46892385 energy(sigma->0) = 1509.46788100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1256553E+04 (-0.1178802E+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 = 15401.93433790
-Hartree energ DENC = -20920.40488769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78321674
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03920434
eigenvalues EBANDS = -2298.28696928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.91485421 eV
energy without entropy = 252.87564986 energy(sigma->0) = 252.90178609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6080890E+03 (-0.6042372E+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 = 15401.93433790
-Hartree energ DENC = -20920.40488769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78321674
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01881843
eigenvalues EBANDS = -2906.35560042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.17416285 eV
energy without entropy = -355.19298128 energy(sigma->0) = -355.18043566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7809014E+02 (-0.7776596E+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 = 15401.93433790
-Hartree energ DENC = -20920.40488769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78321674
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03395792
eigenvalues EBANDS = -2984.46088127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26430421 eV
energy without entropy = -433.29826213 energy(sigma->0) = -433.27562352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1840337E+01 (-0.1837316E+01)
number of electron 184.0000019 magnetization
augmentation part 8.2898201 magnetization
Broyden mixing:
rms(total) = 0.42606E+01 rms(broyden)= 0.42581E+01
rms(prec ) = 0.44203E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -20920.40488769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78321674
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03440949
eigenvalues EBANDS = -2986.30167034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10464171 eV
energy without entropy = -435.13905120 energy(sigma->0) = -435.11611154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4590617E+02 (-0.1491452E+02)
number of electron 184.0000016 magnetization
augmentation part 6.4044460 magnetization
Broyden mixing:
rms(total) = 0.20816E+01 rms(broyden)= 0.20809E+01
rms(prec ) = 0.21192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21346.78736127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11350523
PAW double counting = 10126.13839697 -9980.64718024
entropy T*S EENTRO = 0.04327356
eigenvalues EBANDS = -2534.23514684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.19846910 eV
energy without entropy = -389.24174266 energy(sigma->0) = -389.21289362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3453290E+01 (-0.1255269E+01)
number of electron 184.0000017 magnetization
augmentation part 6.1089962 magnetization
Broyden mixing:
rms(total) = 0.10387E+01 rms(broyden)= 0.10384E+01
rms(prec ) = 0.10638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21486.94760504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31987710
PAW double counting = 15042.88298653 -14898.12289836
entropy T*S EENTRO = 0.05130026
eigenvalues EBANDS = -2398.10488337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74517938 eV
energy without entropy = -385.79647964 energy(sigma->0) = -385.76227947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1406410E+01 (-0.2865173E+00)
number of electron 184.0000016 magnetization
augmentation part 6.2045401 magnetization
Broyden mixing:
rms(total) = 0.42770E+00 rms(broyden)= 0.42765E+00
rms(prec ) = 0.44620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
2.2757 1.0746 1.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21557.20856631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27084811
PAW double counting = 17245.48983948 -17100.94788828
entropy T*S EENTRO = 0.02063965
eigenvalues EBANDS = -2330.13968585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.33876970 eV
energy without entropy = -384.35940935 energy(sigma->0) = -384.34564958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.5713121E+00 (-0.6622425E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1760869 magnetization
Broyden mixing:
rms(total) = 0.94107E-01 rms(broyden)= 0.94026E-01
rms(prec ) = 0.11370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3878
2.2873 1.0218 1.0218 1.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21639.13818032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48755981
PAW double counting = 18929.30333924 -18785.06697834
entropy T*S EENTRO = 0.03091964
eigenvalues EBANDS = -2251.56016110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.76745757 eV
energy without entropy = -383.79837721 energy(sigma->0) = -383.77776411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4809076E-01 (-0.1810348E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1644401 magnetization
Broyden mixing:
rms(total) = 0.93485E-01 rms(broyden)= 0.93287E-01
rms(prec ) = 0.10892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2058
2.2825 1.2638 0.9877 0.9877 0.5074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21660.59879823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05692218
PAW double counting = 18998.27084160 -18853.99173273
entropy T*S EENTRO = 0.03326104
eigenvalues EBANDS = -2230.66590417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71936680 eV
energy without entropy = -383.75262784 energy(sigma->0) = -383.73045382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1506510E-01 (-0.1387516E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1626241 magnetization
Broyden mixing:
rms(total) = 0.64445E-01 rms(broyden)= 0.64185E-01
rms(prec ) = 0.79916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
2.1325 1.7900 1.1155 1.1155 0.8761 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21666.40494529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16025051
PAW double counting = 18999.03943231 -18854.73674828
entropy T*S EENTRO = 0.03464896
eigenvalues EBANDS = -2224.97298341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70430170 eV
energy without entropy = -383.73895066 energy(sigma->0) = -383.71585136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2631181E-01 (-0.1808260E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1651586 magnetization
Broyden mixing:
rms(total) = 0.37951E-01 rms(broyden)= 0.37935E-01
rms(prec ) = 0.52642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3511
2.5788 2.5788 1.0780 1.0780 0.8812 0.8812 0.3813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21684.65082956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45750675
PAW double counting = 18979.24750091 -18834.87269712
entropy T*S EENTRO = 0.03772744
eigenvalues EBANDS = -2207.07324181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67798989 eV
energy without entropy = -383.71571733 energy(sigma->0) = -383.69056570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1890058E-01 (-0.3486638E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1611172 magnetization
Broyden mixing:
rms(total) = 0.26848E-01 rms(broyden)= 0.26697E-01
rms(prec ) = 0.35977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
2.6425 2.6425 1.0903 1.0903 1.0277 0.7354 0.7354 0.3953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21707.41446530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85756549
PAW double counting = 18966.70279279 -18822.27828835
entropy T*S EENTRO = 0.03934134
eigenvalues EBANDS = -2184.74207877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65908931 eV
energy without entropy = -383.69843065 energy(sigma->0) = -383.67220309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3241205E-02 (-0.1466809E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1585774 magnetization
Broyden mixing:
rms(total) = 0.16526E-01 rms(broyden)= 0.16469E-01
rms(prec ) = 0.25136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
3.0311 2.5595 1.1537 1.1537 1.0269 1.0269 0.6872 0.6872 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21715.12130926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96670357
PAW double counting = 18963.56412432 -18819.13631718
entropy T*S EENTRO = 0.04117156
eigenvalues EBANDS = -2177.15274702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66233052 eV
energy without entropy = -383.70350207 energy(sigma->0) = -383.67605437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9372905E-02 (-0.3735845E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1578034 magnetization
Broyden mixing:
rms(total) = 0.31123E-01 rms(broyden)= 0.31051E-01
rms(prec ) = 0.36498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
3.1887 2.5354 1.2676 1.2676 1.0745 1.0745 1.0934 0.8262 0.3986 0.3986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21725.30996959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05888342
PAW double counting = 18939.11324772 -18794.67405821
entropy T*S EENTRO = 0.04101414
eigenvalues EBANDS = -2167.07686440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67170342 eV
energy without entropy = -383.71271756 energy(sigma->0) = -383.68537480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.8291595E-02 (-0.3608774E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1585021 magnetization
Broyden mixing:
rms(total) = 0.27475E-01 rms(broyden)= 0.27331E-01
rms(prec ) = 0.31660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
3.8555 2.5834 2.2759 1.1644 1.0649 1.0649 0.8859 0.8859 0.7827 0.3943
0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21730.26834904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08802403
PAW double counting = 18930.48778129 -18786.04304227
entropy T*S EENTRO = 0.04258556
eigenvalues EBANDS = -2162.16303808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67999502 eV
energy without entropy = -383.72258057 energy(sigma->0) = -383.69419020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9510791E-02 (-0.1521379E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1575714 magnetization
Broyden mixing:
rms(total) = 0.10370E-01 rms(broyden)= 0.10268E-01
rms(prec ) = 0.12315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
4.8118 2.5405 2.3445 0.9865 0.9865 1.2150 1.0633 1.0633 0.8881 0.6715
0.3962 0.3307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21738.74958001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15376464
PAW double counting = 18922.48602510 -18778.04322506
entropy T*S EENTRO = 0.04394037
eigenvalues EBANDS = -2153.75647435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68950581 eV
energy without entropy = -383.73344618 energy(sigma->0) = -383.70415260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6601634E-02 (-0.3329496E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1570255 magnetization
Broyden mixing:
rms(total) = 0.22780E-01 rms(broyden)= 0.22721E-01
rms(prec ) = 0.25635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4353
5.3213 2.5283 2.4017 1.2558 1.1688 1.1688 0.9769 0.9769 0.7857 0.6658
0.6658 0.3949 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21742.37705719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17410179
PAW double counting = 18920.38535853 -18775.94039777
entropy T*S EENTRO = 0.04451620
eigenvalues EBANDS = -2150.15867250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69610744 eV
energy without entropy = -383.74062364 energy(sigma->0) = -383.71094618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4965303E-02 (-0.8046841E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1573915 magnetization
Broyden mixing:
rms(total) = 0.93550E-02 rms(broyden)= 0.93315E-02
rms(prec ) = 0.10645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
5.5674 2.5487 2.5487 1.2779 1.2779 0.8275 0.8275 1.0193 1.0193 1.0703
0.9795 0.6554 0.3957 0.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21743.69456035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16867269
PAW double counting = 18923.22579264 -18778.77880311
entropy T*S EENTRO = 0.04555755
eigenvalues EBANDS = -2148.84377567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70107275 eV
energy without entropy = -383.74663029 energy(sigma->0) = -383.71625859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5201721E-02 (-0.6175544E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1574147 magnetization
Broyden mixing:
rms(total) = 0.32476E-02 rms(broyden)= 0.31904E-02
rms(prec ) = 0.42939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4917
6.2037 2.8772 2.4418 1.3842 1.3842 1.2716 1.0818 1.0818 0.8518 0.8518
0.7547 0.7547 0.6985 0.3956 0.3425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21744.78950996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16846349
PAW double counting = 18928.43245788 -18783.98549662
entropy T*S EENTRO = 0.04679630
eigenvalues EBANDS = -2147.75502906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70627447 eV
energy without entropy = -383.75307077 energy(sigma->0) = -383.72187323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.4707101E-02 (-0.4214078E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1574230 magnetization
Broyden mixing:
rms(total) = 0.54725E-02 rms(broyden)= 0.54541E-02
rms(prec ) = 0.65481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
6.2069 2.8794 2.4392 1.3877 1.3877 1.2729 1.0810 1.0810 0.8530 0.8530
0.7435 0.7435 0.7024 0.3956 0.3425 0.0742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21745.56714071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15806621
PAW double counting = 18930.13152654 -18785.68383114
entropy T*S EENTRO = 0.04860340
eigenvalues EBANDS = -2146.97424937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71098157 eV
energy without entropy = -383.75958497 energy(sigma->0) = -383.72718270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2011861E-03 (-0.1409946E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1572827 magnetization
Broyden mixing:
rms(total) = 0.54053E-02 rms(broyden)= 0.54044E-02
rms(prec ) = 0.64669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3461
6.2630 2.9000 2.4255 1.3716 1.2858 1.2858 1.1096 1.1096 0.8291 0.8291
0.7985 0.7985 0.6877 0.3957 0.3425 0.2254 0.2254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21745.58636264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15756896
PAW double counting = 18930.14667745 -18785.69896300
entropy T*S EENTRO = 0.04880013
eigenvalues EBANDS = -2146.95494714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71118275 eV
energy without entropy = -383.75998289 energy(sigma->0) = -383.72744946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2009244E-03 (-0.4208630E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1573266 magnetization
Broyden mixing:
rms(total) = 0.63249E-02 rms(broyden)= 0.63243E-02
rms(prec ) = 0.74737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
6.2428 2.8726 2.4146 1.0171 1.0171 1.4779 1.2004 1.2004 1.1365 1.1365
0.8587 0.8587 0.7751 0.7751 0.7190 0.3957 0.3426 0.5009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21745.60298270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15644201
PAW double counting = 18930.07840029 -18785.63035258
entropy T*S EENTRO = 0.04886715
eigenvalues EBANDS = -2146.93780135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71138368 eV
energy without entropy = -383.76025083 energy(sigma->0) = -383.72767273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2522842E-03 (-0.3256389E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1574977 magnetization
Broyden mixing:
rms(total) = 0.71193E-02 rms(broyden)= 0.71189E-02
rms(prec ) = 0.83059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3501
6.2487 2.8741 2.4122 1.2660 1.2660 1.4304 1.2428 1.2428 1.1289 1.1289
0.8434 0.8434 0.7839 0.7839 0.7104 0.3430 0.3959 0.4088 0.2993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21745.62576830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15510878
PAW double counting = 18928.98023580 -18784.53116029
entropy T*S EENTRO = 0.04904275
eigenvalues EBANDS = -2146.91513820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71163596 eV
energy without entropy = -383.76067871 energy(sigma->0) = -383.72798354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5110735E-04 (-0.8533530E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1575266 magnetization
Broyden mixing:
rms(total) = 0.74855E-02 rms(broyden)= 0.74854E-02
rms(prec ) = 0.86313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
6.3666 2.0537 2.9087 2.3828 1.1130 1.1130 1.4811 1.2180 1.2180 1.1327
1.1327 0.8603 0.8603 0.6987 0.6987 0.6836 0.6998 0.6998 0.3957 0.3426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21745.63268958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15467337
PAW double counting = 18928.28952537 -18783.84007786
entropy T*S EENTRO = 0.04921211
eigenvalues EBANDS = -2146.90837399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71168707 eV
energy without entropy = -383.76089918 energy(sigma->0) = -383.72809111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) : 0.1226849E-03 (-0.5974219E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1574154 magnetization
Broyden mixing:
rms(total) = 0.67540E-02 rms(broyden)= 0.67520E-02
rms(prec ) = 0.77334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6122
6.8539 5.7816 3.1072 2.1522 2.1522 1.0636 1.0636 1.2156 1.2156 1.2144
0.8295 0.8295 0.9699 0.9699 0.9273 0.9273 0.6470 0.5989 0.5989 0.3957
0.3426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21745.67013945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15633630
PAW double counting = 18929.90279196 -18785.45511067
entropy T*S EENTRO = 0.04817080
eigenvalues EBANDS = -2146.86965682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71156438 eV
energy without entropy = -383.75973518 energy(sigma->0) = -383.72762132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1095267E-02 (-0.5712520E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1568604 magnetization
Broyden mixing:
rms(total) = 0.17106E-01 rms(broyden)= 0.17100E-01
rms(prec ) = 0.17499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7045
7.8475 7.0719 3.3146 2.2625 2.2625 1.1810 1.1810 1.2398 1.2398 0.8370
0.8370 1.0342 1.0342 0.9593 0.9593 0.6642 0.6642 0.7787 0.7787 0.6127
0.3957 0.3426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21745.90629105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15972615
PAW double counting = 18935.37799899 -18790.93474490
entropy T*S EENTRO = 0.04533160
eigenvalues EBANDS = -2146.63072394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71265965 eV
energy without entropy = -383.75799125 energy(sigma->0) = -383.72777018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6141239E-03 (-0.7808374E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1565695 magnetization
Broyden mixing:
rms(total) = 0.22059E-01 rms(broyden)= 0.22057E-01
rms(prec ) = 0.22455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6220
7.2805 7.0740 3.3266 2.2640 2.2640 1.1783 1.1783 1.2600 1.2600 1.0543
1.0543 0.8479 0.8479 0.9265 0.9265 0.7962 0.7962 0.6813 0.6813 0.6220
0.3957 0.3426 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21745.91368342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15990471
PAW double counting = 18937.53085530 -18793.08909945
entropy T*S EENTRO = 0.04319624
eigenvalues EBANDS = -2146.62049065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71327377 eV
energy without entropy = -383.75647001 energy(sigma->0) = -383.72767252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5497889E-03 (-0.3003328E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1566352 magnetization
Broyden mixing:
rms(total) = 0.16878E-01 rms(broyden)= 0.16877E-01
rms(prec ) = 0.17214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
7.0864 6.2495 3.3762 2.2848 2.2848 1.0093 1.1714 1.1714 1.2333 1.2333
0.8523 0.8523 1.0445 1.0445 0.9570 0.9570 0.7907 0.7907 0.6854 0.6854
0.6199 0.3957 0.3426 0.3549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21746.00879650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15773279
PAW double counting = 18935.91648289 -18791.47351625
entropy T*S EENTRO = 0.04447422
eigenvalues EBANDS = -2146.52624422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71382356 eV
energy without entropy = -383.75829778 energy(sigma->0) = -383.72864830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4268121E-03 (-0.3196254E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1566709 magnetization
Broyden mixing:
rms(total) = 0.14695E-01 rms(broyden)= 0.14693E-01
rms(prec ) = 0.15081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5215
7.0963 6.0515 3.3874 1.4024 2.2889 2.2889 1.1831 1.1831 1.2312 1.2312
0.8487 0.8487 1.0474 1.0474 0.9501 0.9501 0.7899 0.7899 0.6835 0.6835
0.6211 0.3957 0.3426 0.3470 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21746.13412646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15665118
PAW double counting = 18935.47382062 -18791.03008734
entropy T*S EENTRO = 0.04658800
eigenvalues EBANDS = -2146.40313987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71425038 eV
energy without entropy = -383.76083837 energy(sigma->0) = -383.72977971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8305893E-04 (-0.1785393E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1566501 magnetization
Broyden mixing:
rms(total) = 0.15584E-01 rms(broyden)= 0.15584E-01
rms(prec ) = 0.15992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4833
7.1023 5.0749 3.4040 2.3644 2.2906 2.2906 1.2107 1.2107 1.2360 1.2360
1.0450 1.0450 0.9449 0.9449 0.8362 0.8362 0.7833 0.7833 0.6841 0.6841
0.6161 0.4227 0.4227 0.3957 0.3426 0.3589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21746.17109703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15699470
PAW double counting = 18935.83711028 -18791.39373253
entropy T*S EENTRO = 0.04709226
eigenvalues EBANDS = -2146.36674462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71433343 eV
energy without entropy = -383.76142570 energy(sigma->0) = -383.73003086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2384588E-03 (-0.7273262E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1565996 magnetization
Broyden mixing:
rms(total) = 0.14876E-01 rms(broyden)= 0.14874E-01
rms(prec ) = 0.15278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
7.0400 7.0744 3.4160 2.3127 2.3127 1.6982 1.6982 1.1931 1.1931 1.1804
1.1804 0.8841 0.8841 1.0081 1.0081 0.7573 0.7573 0.9633 0.8616 0.8616
0.7568 0.5611 0.5611 0.3426 0.3957 0.5427 0.4449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21746.30006638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15698641
PAW double counting = 18935.33025739 -18790.88707563
entropy T*S EENTRO = 0.04887006
eigenvalues EBANDS = -2146.23958723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71457189 eV
energy without entropy = -383.76344195 energy(sigma->0) = -383.73086191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3778554E-03 (-0.3270963E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1567725 magnetization
Broyden mixing:
rms(total) = 0.91514E-02 rms(broyden)= 0.91487E-02
rms(prec ) = 0.94991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6228
7.2557 7.4228 3.8669 2.1358 2.1358 2.4184 2.4184 1.4653 1.4653 1.0468
1.0468 0.9710 0.9710 1.0667 1.0667 1.0696 0.8405 0.8405 0.9171 0.6795
0.6795 0.7028 0.7028 0.6474 0.3957 0.3426 0.4339 0.4339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21746.11045558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15356045
PAW double counting = 18933.57673175 -18789.13078225
entropy T*S EENTRO = 0.04620433
eigenvalues EBANDS = -2146.42625195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71494975 eV
energy without entropy = -383.76115408 energy(sigma->0) = -383.73035119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1778232E-02 (-0.1304101E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1573488 magnetization
Broyden mixing:
rms(total) = 0.33690E-02 rms(broyden)= 0.33618E-02
rms(prec ) = 0.37422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6206
7.7489 7.5599 4.0246 2.1944 2.1944 2.4158 2.4158 1.5469 1.5469 1.0792
1.0792 1.1129 1.0798 1.0798 0.9349 0.9349 0.8506 0.8506 0.8879 0.7170
0.7170 0.6702 0.5906 0.5906 0.3426 0.3957 0.5827 0.4270 0.4270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21746.05691377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14532255
PAW double counting = 18929.60361292 -18785.15407593
entropy T*S EENTRO = 0.04468248
eigenvalues EBANDS = -2146.47539972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71672798 eV
energy without entropy = -383.76141046 energy(sigma->0) = -383.73162214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.4745475E-03 (-0.1783885E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1572581 magnetization
Broyden mixing:
rms(total) = 0.35251E-02 rms(broyden)= 0.35230E-02
rms(prec ) = 0.38787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6111
8.0862 7.6879 4.2076 2.1819 2.1819 2.4456 2.4456 1.5588 1.5588 1.0684
1.0684 1.1675 1.0896 1.0896 0.9157 0.9157 0.8280 0.8280 0.8988 0.6825
0.6825 0.6671 0.6335 0.6335 0.5858 0.5858 0.3957 0.3426 0.4495 0.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21746.06698740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14590922
PAW double counting = 18929.90024786 -18785.45082774
entropy T*S EENTRO = 0.04389067
eigenvalues EBANDS = -2146.46547864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71720253 eV
energy without entropy = -383.76109320 energy(sigma->0) = -383.73183275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3256803E-03 (-0.1192020E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1573290 magnetization
Broyden mixing:
rms(total) = 0.47825E-02 rms(broyden)= 0.47818E-02
rms(prec ) = 0.50506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6137
8.7879 7.6760 4.2596 2.1759 2.1759 2.4788 2.4788 1.5838 1.5838 1.0740
1.0740 1.1871 1.0749 1.0749 0.9575 0.9575 0.7908 0.7908 0.8893 0.7927
0.7927 0.6967 0.6967 0.6766 0.6135 0.6135 0.3426 0.3957 0.4363 0.4363
0.4596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21746.03644604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14504659
PAW double counting = 18929.41553348 -18784.96550454
entropy T*S EENTRO = 0.04318372
eigenvalues EBANDS = -2146.49538491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71752821 eV
energy without entropy = -383.76071193 energy(sigma->0) = -383.73192278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.4446332E-03 (-0.2185902E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1572666 magnetization
Broyden mixing:
rms(total) = 0.52905E-02 rms(broyden)= 0.52883E-02
rms(prec ) = 0.56044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6792
10.9991 7.7451 4.4148 2.5288 2.5288 1.9784 1.9784 1.6419 1.6419 1.2612
1.2612 0.9169 0.9169 1.1886 1.0982 1.0982 0.9620 0.9620 0.8265 0.8265
0.8990 0.7185 0.7185 0.6821 0.6414 0.6414 0.3957 0.3426 0.5290 0.5290
0.4310 0.4310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21745.92628176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14473748
PAW double counting = 18929.22276290 -18784.77240311
entropy T*S EENTRO = 0.04162521
eigenvalues EBANDS = -2146.60445706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71797284 eV
energy without entropy = -383.75959806 energy(sigma->0) = -383.73184791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.7155580E-03 (-0.1113541E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1571099 magnetization
Broyden mixing:
rms(total) = 0.76847E-02 rms(broyden)= 0.76832E-02
rms(prec ) = 0.83209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6274
10.1890 7.8496 4.4766 2.5618 2.5618 2.0094 2.0094 1.6300 1.6300 1.2471
1.2471 0.3652 1.2182 0.9039 0.9039 1.1083 1.1083 0.9549 0.9549 0.8595
0.8595 0.8761 0.7304 0.7304 0.6848 0.6629 0.6629 0.3957 0.3426 0.5527
0.5527 0.4324 0.4324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21745.71472627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14362821
PAW double counting = 18928.84629124 -18784.39553613
entropy T*S EENTRO = 0.03990206
eigenvalues EBANDS = -2146.81429101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71868840 eV
energy without entropy = -383.75859046 energy(sigma->0) = -383.73198909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.9753629E-04 (-0.4389484E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1572282 magnetization
Broyden mixing:
rms(total) = 0.80534E-02 rms(broyden)= 0.80520E-02
rms(prec ) = 0.85533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5837
10.1191 7.8460 4.4735 2.5607 2.5607 2.0117 2.0117 1.6367 1.6367 1.2500
1.2500 0.4499 1.2238 0.9075 0.9075 1.1049 1.1049 0.9548 0.9548 0.8606
0.8606 0.8800 0.7319 0.7319 0.6832 0.6613 0.6613 0.5506 0.5506 0.3957
0.3426 0.4326 0.4326 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21745.86678592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14519732
PAW double counting = 18929.01551150 -18784.56542274
entropy T*S EENTRO = 0.04046270
eigenvalues EBANDS = -2146.66359722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71859086 eV
energy without entropy = -383.75905356 energy(sigma->0) = -383.73207843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4129708E-04 (-0.9503817E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1571718 magnetization
Broyden mixing:
rms(total) = 0.71176E-02 rms(broyden)= 0.71175E-02
rms(prec ) = 0.75777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
10.0629 7.8508 4.4702 2.5647 2.5647 2.0172 2.0172 1.6381 1.6381 1.2427
1.2427 0.5502 1.2121 1.1144 1.1144 0.9060 0.9060 0.9545 0.9545 0.8569
0.8569 0.8765 0.7287 0.7287 0.7033 0.6466 0.6466 0.5538 0.5538 0.3957
0.3426 0.2430 0.2430 0.4324 0.4324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21745.89320496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14550769
PAW double counting = 18929.10566360 -18784.65573214
entropy T*S EENTRO = 0.04062920
eigenvalues EBANDS = -2146.63745645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71854957 eV
energy without entropy = -383.75917876 energy(sigma->0) = -383.73209263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1745175E-04 (-0.9053522E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1571870 magnetization
Broyden mixing:
rms(total) = 0.67640E-02 rms(broyden)= 0.67640E-02
rms(prec ) = 0.72158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5441
9.3429 8.0028 4.7348 2.6024 2.6024 2.0020 2.0020 0.9450 1.6204 1.6204
1.2657 1.2657 1.0951 1.0951 0.9110 0.9110 1.1102 1.0571 1.0571 0.8780
0.8780 0.8666 0.7334 0.7334 0.7279 0.7279 0.5336 0.5336 0.6419 0.5461
0.5461 0.3426 0.4305 0.4305 0.3957 0.3978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21745.90689935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14551431
PAW double counting = 18929.10050614 -18784.65063336
entropy T*S EENTRO = 0.04070532
eigenvalues EBANDS = -2146.62376868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71853212 eV
energy without entropy = -383.75923744 energy(sigma->0) = -383.73210056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.3554145E-04 (-0.1674813E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1571657 magnetization
Broyden mixing:
rms(total) = 0.50627E-02 rms(broyden)= 0.50623E-02
rms(prec ) = 0.54336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
8.2820 7.8700 4.9261 2.6569 2.6569 2.1143 2.1143 2.0552 1.2259 1.4284
1.3474 1.3474 1.1228 1.1228 1.1384 1.1384 0.7210 0.7210 0.9027 0.9027
0.9062 0.9062 0.8968 0.7128 0.7128 0.7690 0.7103 0.6354 0.6354 0.3426
0.3957 0.5751 0.5751 0.5269 0.5269 0.4268 0.4268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21746.03587623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14667764
PAW double counting = 18929.54652105 -18785.09742523
entropy T*S EENTRO = 0.04152980
eigenvalues EBANDS = -2146.49596710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71849657 eV
energy without entropy = -383.76002637 energy(sigma->0) = -383.73233984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.6894732E-04 (-0.4568059E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1571733 magnetization
Broyden mixing:
rms(total) = 0.39132E-02 rms(broyden)= 0.39104E-02
rms(prec ) = 0.41735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5001
8.3453 7.3123 5.0691 2.1944 2.1944 2.6409 2.6409 2.0315 1.3087 1.5203
1.3620 1.3620 1.0937 1.0937 1.1539 1.1539 0.9390 0.9390 0.7471 0.7471
0.8438 0.8438 0.8902 0.8281 0.7196 0.7196 0.6644 0.6644 0.6442 0.5678
0.5678 0.5712 0.5712 0.3426 0.3957 0.4648 0.4286 0.4286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21746.22545405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14784503
PAW double counting = 18929.73765964 -18785.28908990
entropy T*S EENTRO = 0.04320719
eigenvalues EBANDS = -2146.30863904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71842763 eV
energy without entropy = -383.76163482 energy(sigma->0) = -383.73283002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.3637634E-04 (-0.4661321E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1570786 magnetization
Broyden mixing:
rms(total) = 0.27991E-02 rms(broyden)= 0.27951E-02
rms(prec ) = 0.30368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
8.3732 7.1446 5.0978 2.2093 2.2093 2.7754 2.4963 2.0277 1.3321 1.3841
1.3841 1.3574 1.0805 1.0805 1.1332 1.1332 0.9975 0.9975 0.7439 0.7439
0.8177 0.8177 0.8370 0.8370 0.7237 0.7237 0.6551 0.6651 0.6651 0.5424
0.5424 0.5573 0.5573 0.3957 0.3426 0.4293 0.4293 0.4161 0.4161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21746.34703624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14860452
PAW double counting = 18930.10086460 -18785.65273328
entropy T*S EENTRO = 0.04466759
eigenvalues EBANDS = -2146.18880194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71839125 eV
energy without entropy = -383.76305884 energy(sigma->0) = -383.73328045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2688335E-05 (-0.1242516E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1570218 magnetization
Broyden mixing:
rms(total) = 0.24739E-02 rms(broyden)= 0.24728E-02
rms(prec ) = 0.27420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4273
8.3736 7.0344 5.0760 2.8068 2.2194 2.2194 2.5215 2.0427 1.3472 1.3983
1.3983 1.3341 1.0761 1.0761 1.0884 1.0884 1.0448 1.0448 0.7553 0.7553
0.8249 0.8249 0.8189 0.8189 0.6743 0.6743 0.6725 0.6725 0.6533 0.5743
0.5743 0.5519 0.5519 0.3957 0.4290 0.4290 0.3426 0.1954 0.3562 0.3562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21746.36084956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14867354
PAW double counting = 18930.25615699 -18785.80809231
entropy T*S EENTRO = 0.04486183
eigenvalues EBANDS = -2146.17518256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71838856 eV
energy without entropy = -383.76325039 energy(sigma->0) = -383.73334251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.9736999E-05 (-0.2930159E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1570218 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.93433790
-Hartree energ DENC = -21746.36926366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14867970
PAW double counting = 18930.20984905 -18785.76176113
entropy T*S EENTRO = 0.04500603
eigenvalues EBANDS = -2146.16693231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71837882 eV
energy without entropy = -383.76338485 energy(sigma->0) = -383.73338083
--------------------------------------------------------------------------------------------------------
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 -57.2793 2 -57.2897 3 -57.4157 4 -57.9359 5 -57.8474
6 -58.2604 7 -92.9361 8 -92.9964 9 -93.1704 10 -92.9710
11 -92.9417 12 -93.5478 13 -93.8269 14 -93.3764 15 -93.0109
16 -93.1202 17 -79.2274 18 -79.7325 19 -79.9336 20 -79.5699
21 -80.0008 22 -80.0951 23 -80.7720 24 -80.5137 25 -72.1304
26 -72.3324 27 -72.4921 28 -72.1496 29 -72.6109 30 -72.3864
31 -41.3762 32 -41.2935 33 -43.3283 34 -41.1008 35 -41.0649
36 -41.1248 37 -41.2407 38 -41.2194 39 -41.2206 40 -44.2664
41 -43.7994 42 -39.9431 43 -39.8592 44 -39.9960 45 -39.9838
46 -39.9107 47 -39.9589 48 -43.0353 49 -43.0562 50 -43.1671
51 -43.1810 52 -42.0306 53 -41.9546 54 -43.8876 55 -41.6391
56 -41.6062 57 -41.6824 58 -42.0762 59 -42.0465 60 -42.0231
61 -45.0846 62 -44.9356 63 -40.1381 64 -40.0973 65 -40.0823
66 -40.0593 67 -40.0579 68 -40.0575 69 -43.3663 70 -43.3307
71 -43.0992 72 -43.1172
E-fermi : -5.3422 XC(G=0): -1.0475 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2973 2.00000
2 -24.7716 2.00000
3 -24.5143 2.00000
4 -24.4371 2.00000
5 -24.0051 2.00000
6 -23.9885 2.00000
7 -23.8347 2.00000
8 -23.4624 2.00000
9 -20.7916 2.00000
10 -20.6556 2.00000
11 -20.5349 2.00000
12 -20.4773 2.00000
13 -19.7944 2.00000
14 -19.6837 2.00000
15 -17.5456 2.00000
16 -17.0737 2.00000
17 -16.8363 2.00000
18 -16.6695 2.00000
19 -16.3543 2.00000
20 -16.0318 2.00000
21 -14.0931 2.00000
22 -13.6988 2.00000
23 -13.5417 2.00000
24 -12.9918 2.00000
25 -12.9070 2.00000
26 -12.8430 2.00000
27 -12.7893 2.00000
28 -12.5628 2.00000
29 -12.2504 2.00000
30 -12.0049 2.00000
31 -11.8096 2.00000
32 -11.7670 2.00000
33 -11.6076 2.00000
34 -11.5260 2.00000
35 -11.5031 2.00000
36 -11.4512 2.00000
37 -10.8669 2.00000
38 -10.4984 2.00000
39 -10.4905 2.00000
40 -10.3085 2.00000
41 -10.1039 2.00000
42 -9.9799 2.00000
43 -9.8467 2.00000
44 -9.7980 2.00000
45 -9.7379 2.00000
46 -9.7108 2.00000
47 -9.6495 2.00000
48 -9.6067 2.00000
49 -9.4520 2.00000
50 -9.4351 2.00000
51 -9.3829 2.00000
52 -9.2685 2.00000
53 -9.1726 2.00000
54 -9.0888 2.00000
55 -9.0487 2.00000
56 -8.9650 2.00000
57 -8.8423 2.00000
58 -8.7813 2.00000
59 -8.7581 2.00000
60 -8.5809 2.00000
61 -8.5552 2.00000
62 -8.4702 2.00000
63 -8.3496 2.00000
64 -8.2641 2.00000
65 -8.2413 2.00000
66 -8.1587 2.00000
67 -8.0915 2.00000
68 -7.9016 2.00000
69 -7.8256 2.00000
70 -7.6885 2.00000
71 -7.5759 2.00000
72 -7.5114 2.00000
73 -7.4865 2.00000
74 -7.4158 2.00000
75 -7.4076 2.00000
76 -7.2681 2.00000
77 -7.1387 2.00000
78 -7.1294 2.00000
79 -6.9880 2.00000
80 -6.9782 2.00000
81 -6.8008 2.00000
82 -6.6263 2.00000
83 -6.5311 2.00000
84 -6.3829 2.00000
85 -6.3000 2.00000
86 -6.2358 2.00000
87 -6.2087 2.00000
88 -5.7758 2.00896
89 -5.7440 2.01552
90 -5.5451 2.05315
91 -5.5248 2.02717
92 -5.4755 1.89520
93 -1.0366 -0.00000
94 -0.5850 -0.00000
95 -0.4587 -0.00000
96 -0.3750 -0.00000
97 -0.3392 -0.00000
98 -0.2112 -0.00000
99 -0.1193 -0.00000
100 0.0890 0.00000
101 0.1451 0.00000
102 0.1651 0.00000
103 0.2179 0.00000
104 0.2796 0.00000
105 0.3448 0.00000
106 0.3714 0.00000
107 0.4124 0.00000
108 0.4596 0.00000
109 0.4854 0.00000
110 0.5067 0.00000
111 0.5474 0.00000
112 0.5898 0.00000
113 0.6126 0.00000
114 0.6355 0.00000
115 0.7076 0.00000
116 0.7159 0.00000
117 0.7332 0.00000
118 0.7684 0.00000
119 0.8029 0.00000
120 0.8706 0.00000
121 0.8813 0.00000
122 0.9203 0.00000
123 0.9284 0.00000
124 0.9599 0.00000
125 0.9954 0.00000
126 1.0242 0.00000
127 1.0334 0.00000
128 1.0493 0.00000
129 1.0804 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
10.161 13.511 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.511 17.965 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.301 -0.002 0.001 8.416 0.004 -0.002
-0.003 -0.004 -0.002 -4.296 -0.002 0.004 8.407 0.003
-0.001 -0.002 0.001 -0.002 -4.294 -0.002 0.003 8.404
-0.002 -0.003 8.416 0.004 -0.002 -18.602 -0.008 0.004
0.009 0.012 0.004 8.407 0.003 -0.008 -18.585 -0.006
0.005 0.006 -0.002 0.003 8.404 0.004 -0.006 -18.581
total augmentation occupancy for first ion, spin component: 1
7.249 -3.070 0.059 -0.174 -0.109 0.008 -0.027 -0.017
-3.070 1.325 -0.043 0.140 0.082 -0.004 0.015 0.009
0.059 -0.043 1.592 -0.001 0.000 0.139 0.005 -0.003
-0.174 0.140 -0.001 1.596 -0.006 0.005 0.129 0.003
-0.109 0.082 0.000 -0.006 1.595 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4853.33115 5105.27938 5443.31133 2070.96976 919.98803 -2142.94899
Hartree 6621.61205 7176.55449 7948.34197 1796.74179 749.12877 -1964.06724
E(xc) -723.02498 -723.72739 -724.90783 0.69647 0.40947 -0.19780
Local -13409.17441-14258.72161-15428.05058 -3840.57810 -1642.06803 4111.91994
n-local -64.87457 -63.12121 -66.70396 0.59755 0.60563 0.69211
augment 8.16883 9.82562 13.58463 -1.46081 -1.08264 -0.19325
Kinetic 2689.29359 2729.74479 2789.89177 -27.03367 -26.65384 -4.98294
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.9056078 -11.4031745 -11.7699164 -0.0670066 0.3273907 0.2218348
in kB -2.1194328 -2.0299897 -2.0952770 -0.0119285 0.0582820 0.0394910
external PRESSURE = -2.0815665 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.281E+02 0.201E+02 -.219E+02 -.304E+02 -.185E+02 0.233E+02 0.233E+01 -.156E+01 -.139E+01 -.182E-02 -.381E-02 -.350E-02
-.374E+02 0.233E+02 -.495E+02 0.379E+02 -.231E+02 0.525E+02 -.565E+00 -.223E+00 -.300E+01 -.405E-02 -.206E-02 0.673E-02
-.324E+02 0.595E+02 0.878E+01 0.327E+02 -.624E+02 -.962E+01 -.270E+00 0.294E+01 0.846E+00 -.542E-02 -.701E-02 0.238E-03
-.746E+02 -.493E+02 -.252E+02 0.775E+02 0.550E+02 0.285E+02 -.291E+01 -.577E+01 -.328E+01 0.511E-02 0.125E-01 0.640E-02
-.469E+02 0.527E+01 0.875E+02 0.475E+02 -.491E+01 -.947E+02 -.683E+00 -.360E+00 0.720E+01 -.125E-04 0.128E-02 -.155E-01
0.579E+02 -.410E+01 0.623E+02 -.627E+02 0.730E+01 -.666E+02 0.478E+01 -.321E+01 0.426E+01 0.515E-02 -.639E-02 0.636E-02
-.321E+02 0.786E+02 0.511E+02 0.358E+02 -.836E+02 -.546E+02 -.362E+01 0.508E+01 0.353E+01 -.874E-02 0.643E-02 0.527E-02
-----------------------------------------------------------------------------------------------
-.104E+03 -.625E+02 0.581E+01 -.320E-12 0.398E-12 0.192E-12 0.104E+03 0.627E+02 -.579E+01 -.331E+00 -.790E-01 0.527E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.74538 10.93248 6.20952 0.002119 -0.003728 0.005546
10.61014 8.69613 8.39192 -0.014120 0.010596 -0.005668
13.53107 9.54364 5.92643 0.004136 -0.005599 0.000422
18.97988 12.91994 5.23490 -0.002734 -0.003215 -0.002998
18.01773 11.03235 7.51948 -0.001865 0.001744 0.002620
19.35661 15.03018 7.53998 -0.002072 -0.001357 -0.002656
10.04249 10.40215 7.87062 0.055985 0.004772 0.010870
12.59574 11.14860 6.14542 -0.004148 0.008260 0.004211
6.88028 10.45762 8.38394 0.075497 -0.014283 -0.025784
5.61982 8.72893 10.50895 0.007239 0.000128 0.002700
6.30911 7.54009 7.77060 -0.004774 -0.001683 -0.003650
17.68606 11.67012 5.79560 0.004376 -0.039603 -0.026630
18.81066 14.68943 5.78251 0.000436 0.002241 0.001857
17.52024 9.17270 3.69421 0.008616 -0.010805 -0.024283
16.58769 6.48410 4.69073 0.033616 0.018449 0.017369
19.53235 7.10448 4.71855 0.028518 0.027653 -0.007600
10.43875 11.53755 9.01035 -0.040142 -0.022730 -0.008085
8.39443 10.37211 7.76328 -0.086289 0.004812 0.013280
12.98443 11.84263 7.63140 -0.051703 -0.028517 -0.014465
12.99186 12.17815 4.90185 -0.049241 -0.006960 0.029631
16.17647 12.37702 5.70903 -0.013127 0.016968 -0.006327
17.71162 10.37800 4.78883 0.003129 0.047720 0.041075
17.16571 14.98602 5.61000 -0.005867 -0.002353 0.005129
19.64366 15.67685 4.73392 -0.009955 -0.001700 0.002172
6.29254 8.89427 8.89649 0.008055 0.024107 -0.010701
6.12683 7.96310 6.11387 0.009603 0.007643 -0.004969
4.10727 9.51052 10.81128 -0.002966 0.010124 -0.008158
17.89685 7.61140 4.33820 -0.035711 -0.020980 0.011091
20.76462 8.02891 3.95141 -0.024663 -0.040637 0.022812
15.87023 5.62291 3.38783 -0.039174 -0.026543 -0.067373
10.44394 10.21663 5.42592 0.009793 0.001861 0.001001
10.27576 11.89904 5.95461 0.010321 -0.003791 -0.005613
11.33550 11.90261 8.86814 0.036479 0.010648 -0.004396
10.34945 7.92447 7.65110 -0.000534 0.006846 0.005623
10.13836 8.41863 9.34727 -0.000277 0.000829 -0.007295
11.70050 8.67143 8.54156 -0.014141 0.001174 0.000935
14.61444 9.73303 5.88116 0.002563 -0.011363 0.005110
13.24409 9.05681 4.98160 0.007410 -0.005302 0.007829
13.34518 8.83321 6.74470 -0.000807 -0.002486 0.001722
13.90299 12.14291 7.72408 0.053497 0.016957 0.012249
13.94933 12.24164 4.73209 0.065844 0.007581 0.004074
6.83180 11.34074 9.58771 -0.005887 0.010425 0.008289
6.01515 11.01899 7.30894 -0.015661 0.006344 -0.009987
5.41899 7.26758 10.72280 0.001904 -0.003436 -0.000419
6.56609 9.31205 11.49930 0.011274 0.005536 -0.000709
7.60680 6.80890 7.85817 0.008596 -0.003404 0.001585
5.18099 6.64876 8.17055 -0.004841 0.001092 -0.000431
6.93706 8.25701 5.57389 -0.004058 -0.003968 0.002559
5.28745 8.43243 5.78252 -0.001440 0.002431 -0.003323
4.08305 10.50263 11.03652 0.005325 -0.002078 -0.000887
3.26560 9.23392 10.30993 0.007130 0.001502 0.005649
19.98209 12.55208 5.51531 -0.010516 -0.000933 -0.000083
18.95678 12.93602 4.13004 -0.006244 -0.000456 0.000865
16.23894 13.35871 5.63837 -0.009425 -0.021097 -0.001334
18.98117 10.50060 7.56178 -0.012248 0.006864 0.002316
17.23443 10.32182 7.82437 -0.008335 0.002485 0.003279
18.04437 11.84356 8.26270 -0.008485 0.003928 -0.001086
19.19889 16.08579 7.81255 -0.000274 -0.002428 0.001452
20.42438 14.80189 7.68040 -0.003088 -0.002076 0.000225
18.78669 14.41901 8.25586 -0.000515 -0.001011 0.000779
16.85412 15.90355 5.56580 -0.002433 0.000397 0.000230
20.18207 16.39006 5.10946 -0.003118 -0.003682 -0.001168
16.09039 9.13296 3.26344 -0.002811 -0.003370 -0.000525
18.39559 9.49444 2.53020 -0.007557 0.000785 0.004417
17.18527 5.46853 5.60922 0.003628 0.005858 -0.005080
15.48302 7.23984 5.34167 0.007541 -0.001632 -0.001518
19.80996 7.22677 6.18130 0.003707 0.000970 0.003407
19.64705 5.67620 4.29703 0.005987 -0.001091 -0.000152
21.16193 8.84471 4.40573 0.010556 0.019291 0.005846
20.85258 8.08723 2.94136 0.001369 0.007437 -0.020078
15.20284 6.08647 2.77425 0.021422 -0.015238 0.023454
16.39205 4.91269 2.87877 -0.004428 0.013074 0.009749
-----------------------------------------------------------------------------------
total drift: 0.015206 0.088491 0.022356
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7183788246 eV
energy without entropy= -383.7633848536 energy(sigma->0) = -383.73338083
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.670 1.493 0.013 2.177
2 0.672 1.503 0.017 2.193
3 0.672 1.505 0.017 2.194
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.193
7 0.666 0.957 0.332 1.955
8 0.673 0.960 0.316 1.949
9 0.673 0.965 0.274 1.912
10 0.679 0.981 0.236 1.896
11 0.680 0.981 0.236 1.897
12 0.664 0.955 0.333 1.953
13 0.672 0.959 0.317 1.948
14 0.671 0.966 0.279 1.916
15 0.678 0.983 0.237 1.898
16 0.679 0.979 0.239 1.897
17 1.245 2.947 0.011 4.202
18 1.233 2.979 0.004 4.216
19 1.243 2.946 0.010 4.199
20 1.246 2.942 0.011 4.198
21 1.243 2.945 0.010 4.198
22 1.230 2.990 0.004 4.223
23 1.241 2.954 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.976 2.187 0.006 3.169
26 0.962 2.239 0.014 3.215
27 0.964 2.231 0.014 3.209
28 0.974 2.197 0.006 3.177
29 0.959 2.245 0.014 3.218
30 0.963 2.237 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.152 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.152
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.78 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508477. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7999. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 332.622
User time (sec): 325.285
System time (sec): 7.337
Elapsed time (sec): 332.756
Maximum memory used (kb): 3019980.
Average memory used (kb): N/A
Minor page faults: 318211
Major page faults: 0
Voluntary context switches: 3796