iterations/neb0_image06_iter22_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
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 2025.07.01 02:46:03
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 = 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 = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 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 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.349 0.538- 43 1.64 35 1.66 39 1.66 41 1.68
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.323 0.597 0.618- 39 1.62 99 1.62 94 1.63 51 1.64
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.839 0.539- 57 1.62 51 1.62 55 1.62 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.655 0.652- 97 1.65 92 1.66 82 1.68 62 1.69
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.964 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.543 0.220 0.652- 95 1.63 78 1.64 96 1.67 76 1.70
31 0.575 0.518 0.716- 100 1.64 95 1.72 92 1.73 101 1.85 94 2.11
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.303 0.188 0.552- 3 1.64 7 1.66
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.358 0.442 0.597- 10 1.62 7 1.66
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.68
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.563- 14 1.62 10 1.64
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.592- 14 1.62 3 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.62 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 12 1.63 14 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.926 0.540 0.679- 29 1.67 24 1.69
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.784 0.200 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.58 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.651- 17 1.65 30 1.70
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.64 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.833 0.718 0.586- 28 1.65 24 1.68
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.68
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.579 0.656- 24 1.66 31 1.73
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.403 0.614 0.679- 117 1.04 10 1.63 31 2.11
95 0.557 0.350 0.695- 30 1.63 31 1.72
96 0.542 0.270 0.584- 110 0.99 30 1.67
97 0.830 0.780 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.166 0.646 0.626- 114 0.97 10 1.62
100 0.692 0.482 0.765- 115 0.96 31 1.64
101 0.470 0.610 0.770- 116 0.97 31 1.85
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.615 0.228 0.560- 96 0.99
111 0.081 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.675- 98 0.98
114 0.116 0.614 0.659- 99 0.97
115 0.780 0.525 0.768- 100 0.96
116 0.505 0.602 0.809- 101 0.97
117 0.383 0.655 0.718- 94 1.04
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.302837230 0.088265770 0.608846510
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343513850 0.349142650 0.537657880
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.323368250 0.596959910 0.617745240
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342823840 0.839469880 0.539105730
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813554480 0.121830720 0.616810230
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834796760 0.353268700 0.536134070
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812512450 0.654887630 0.651808080
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.838046670 0.856147010 0.544929980
0.964459710 0.387396590 0.650850040
0.542847760 0.220113580 0.651594010
0.575460500 0.517887310 0.716206650
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302934100 0.187716360 0.552413270
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357515030 0.442245800 0.596709520
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195601630 0.406907640 0.513977900
0.263719420 0.072158670 0.356370560
0.150897860 0.072011710 0.637321350
0.010392970 0.146599630 0.336202620
0.896476630 0.230767920 0.658178880
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377133140 0.687825930 0.563462530
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374559330 0.943705880 0.591541000
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183942180 0.865122210 0.519626540
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.925735630 0.539879600 0.678797060
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783565910 0.200214640 0.555955430
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919786510 0.428826130 0.585932950
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702775250 0.436282680 0.514379620
0.755190000 0.099409530 0.359906590
0.667380100 0.097691560 0.651085070
0.504645980 0.187864810 0.338000330
0.393394520 0.148071390 0.662436840
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.832973700 0.718056860 0.585742800
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886212150 0.978480860 0.593533270
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690149450 0.907367990 0.519119310
0.772605710 0.623934630 0.359856240
0.660879530 0.578876840 0.656481580
0.516571310 0.683355240 0.334295690
0.403096090 0.613867040 0.678596820
0.557040780 0.349885650 0.694875600
0.541642390 0.270158320 0.583571150
0.830190640 0.779945270 0.698900550
0.121274560 0.365919460 0.672895390
0.165510720 0.646377300 0.625906460
0.691912020 0.482093900 0.764767550
0.470167610 0.609654360 0.769919100
0.099541930 0.113974870 0.107530950
0.196114970 0.299730350 0.072810360
0.092330130 0.614014030 0.109825910
0.206428920 0.790040500 0.071129010
0.588746660 0.085845650 0.108308260
0.685490120 0.265978660 0.071851230
0.589016970 0.585547950 0.108580270
0.690978830 0.763712720 0.071174540
0.614780650 0.228419800 0.560289930
0.081333730 0.014985050 0.618968960
0.768157790 0.857804570 0.695021300
0.148294230 0.269056290 0.674506850
0.116490410 0.614115430 0.659478970
0.779896330 0.524829180 0.768425990
0.505250790 0.601787760 0.808600610
0.382569890 0.655433660 0.718386870
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
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 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. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
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= -0.217E-26a.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 = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 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 = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
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 59
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 : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12454183 0.12996141 0.38608484
0.37021098 0.12385996 0.30722058
0.30283723 0.08826577 0.60884651
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34351385 0.34914265 0.53765788
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32336825 0.59695991 0.61774524
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34282384 0.83946988 0.53910573
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81355448 0.12183072 0.61681023
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83479676 0.35326870 0.53613407
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81251245 0.65488763 0.65180808
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83804667 0.85614701 0.54492998
0.96445971 0.38739659 0.65085004
0.54284776 0.22011358 0.65159401
0.57546050 0.51788731 0.71620665
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30293410 0.18771636 0.55241327
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35751503 0.44224580 0.59670952
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19560163 0.40690764 0.51397790
0.26371942 0.07215867 0.35637056
0.15089786 0.07201171 0.63732135
0.01039297 0.14659963 0.33620262
0.89647663 0.23076792 0.65817888
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37713314 0.68782593 0.56346253
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37455933 0.94370588 0.59154100
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18394218 0.86512221 0.51962654
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92573563 0.53987960 0.67879706
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78356591 0.20021464 0.55595543
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91978651 0.42882613 0.58593295
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70277525 0.43628268 0.51437962
0.75519000 0.09940953 0.35990659
0.66738010 0.09769156 0.65108507
0.50464598 0.18786481 0.33800033
0.39339452 0.14807139 0.66243684
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83297370 0.71805686 0.58574280
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88621215 0.97848086 0.59353327
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69014945 0.90736799 0.51911931
0.77260571 0.62393463 0.35985624
0.66087953 0.57887684 0.65648158
0.51657131 0.68335524 0.33429569
0.40309609 0.61386704 0.67859682
0.55704078 0.34988565 0.69487560
0.54164239 0.27015832 0.58357115
0.83019064 0.77994527 0.69890055
0.12127456 0.36591946 0.67289539
0.16551072 0.64637730 0.62590646
0.69191202 0.48209390 0.76476755
0.47016761 0.60965436 0.76991910
0.09954193 0.11397487 0.10753095
0.19611497 0.29973035 0.07281036
0.09233013 0.61401403 0.10982591
0.20642892 0.79004050 0.07112901
0.58874666 0.08584565 0.10830826
0.68549012 0.26597866 0.07185123
0.58901697 0.58554795 0.10858027
0.69097883 0.76371272 0.07117454
0.61478065 0.22841980 0.56028993
0.08133373 0.01498505 0.61896896
0.76815779 0.85780457 0.69502130
0.14829423 0.26905629 0.67450685
0.11649041 0.61411543 0.65947897
0.77989633 0.52482918 0.76842599
0.50525079 0.60178776 0.80860061
0.38256989 0.65543366 0.71838687
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95094288 0.86008991 14.26386121
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34730888 3.40215771 12.59607676
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.15100371 5.81696839 14.47233780
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34058520 8.18006314 12.62999653
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92753519 1.18715752 14.45043269
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13452676 3.44236326 12.56037743
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91738132 6.38143463 15.27035112
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16619493 8.34257043 12.76644519
9.39800404 3.77491634 15.24790647
5.28968228 2.14485716 15.26533596
5.60747126 5.04645967 16.77906021
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.95188681 1.82916828 12.94176132
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48374086 4.30938459 13.97951969
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90600488 3.96503825 12.04130977
2.56976642 0.70313717 8.34893544
1.47039704 0.70170515 14.93096064
0.10127243 1.42851371 7.87644740
8.73555516 2.24867646 15.41960418
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67490600 6.70239597 13.20061984
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64982597 9.19577208 13.85843325
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79239146 8.43002765 12.17364430
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.02066421 5.26075958 15.90264031
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63531697 1.95095552 13.02474591
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96269409 4.17861904 13.72704965
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84806692 4.25127804 12.05072114
7.35881302 0.96867827 8.43177642
6.50316526 0.95193782 15.25341267
4.91743192 1.83061483 7.91856357
3.83336209 1.44285501 15.51935831
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.11676228 6.99697582 13.72259488
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63553478 9.53463061 13.90510752
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72503709 8.84168405 12.16176108
7.52851727 6.07981869 8.43059684
6.43982162 5.64076117 15.37984038
5.03363615 6.65883213 7.83177245
3.92789729 5.98171688 15.89794915
5.42798361 3.40939774 16.27932320
5.27793677 2.63250912 13.67171816
8.08964326 7.60003629 16.37361844
1.18173812 3.56563631 15.76437787
1.61278942 6.29850725 14.66353625
6.74221213 4.69767723 17.91672944
4.58146365 5.94066717 18.03741830
0.96996842 1.11060761 2.51920069
1.91100702 2.92066844 1.70577781
0.89969433 5.98314919 2.57296628
2.01150945 7.69840744 1.66638768
5.73693585 0.83650748 2.53741126
6.67963509 2.59178118 1.68330762
5.73956984 5.70576660 2.54378382
6.73311883 7.44186113 1.66745435
5.99061938 2.22579563 13.12629319
0.79254189 0.14601912 14.50100672
7.48517532 8.35872223 16.28273661
1.44502643 2.62177059 15.80213064
1.13511983 5.98413727 15.45006228
7.59955941 5.11410348 18.00243820
4.92332538 5.86401251 18.94363634
3.72788343 6.38675532 16.83013771
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 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 426133. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12067. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4230689E+04 (-0.2385248E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -76114.19838009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.50179247
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01313175
eigenvalues EBANDS = -1919.64170435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.68929701 eV
energy without entropy = 4230.67616526 energy(sigma->0) = 4230.68491976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4655533E+04 (-0.4557757E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -76114.19838009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.50179247
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02027014
eigenvalues EBANDS = -6575.18180319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.84366344 eV
energy without entropy = -424.86393357 energy(sigma->0) = -424.85042015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5164822E+03 (-0.5141675E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -76114.19838009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.50179247
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01840436
eigenvalues EBANDS = -7091.66210371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.32582974 eV
energy without entropy = -941.34423410 energy(sigma->0) = -941.33196453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1242068E+02 (-0.1237386E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -76114.19838009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.50179247
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01836690
eigenvalues EBANDS = -7104.08274365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.74650714 eV
energy without entropy = -953.76487404 energy(sigma->0) = -953.75262944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4101679E+00 (-0.4096131E+00)
number of electron 560.0000319 magnetization
augmentation part 51.8695921 magnetization
Broyden mixing:
rms(total) = 0.80822E+01 rms(broyden)= 0.80766E+01
rms(prec ) = 0.83952E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -76114.19838009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.50179247
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01819585
eigenvalues EBANDS = -7104.49274047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.15667501 eV
energy without entropy = -954.17487086 energy(sigma->0) = -954.16274029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1078128E+03 (-0.4700953E+02)
number of electron 560.0000275 magnetization
augmentation part 42.2136047 magnetization
Broyden mixing:
rms(total) = 0.37369E+01 rms(broyden)= 0.37346E+01
rms(prec ) = 0.37699E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1298
1.1298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -77429.49067055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.16607517
PAW double counting = 45669.98758078 -45273.24955343
entropy T*S EENTRO = 0.01170866
eigenvalues EBANDS = -5741.44071976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34386733 eV
energy without entropy = -846.35557599 energy(sigma->0) = -846.34777022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4408869E+00 (-0.1454326E+01)
number of electron 560.0000275 magnetization
augmentation part 41.5429107 magnetization
Broyden mixing:
rms(total) = 0.14545E+01 rms(broyden)= 0.14543E+01
rms(prec ) = 0.14831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
1.2712 1.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -77643.91148338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.03115454
PAW double counting = 64934.97595893 -64537.85809381
entropy T*S EENTRO = 0.01161548
eigenvalues EBANDS = -5537.82384401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90298044 eV
energy without entropy = -845.91459593 energy(sigma->0) = -845.90685227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3554188E+00 (-0.9559403E-01)
number of electron 560.0000275 magnetization
augmentation part 41.7519388 magnetization
Broyden mixing:
rms(total) = 0.60164E+00 rms(broyden)= 0.60162E+00
rms(prec ) = 0.61978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5545
1.0818 1.0818 2.4999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -77749.87513665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.91694077
PAW double counting = 74649.75394805 -74252.68661996
entropy T*S EENTRO = 0.01203101
eigenvalues EBANDS = -5435.34043664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54756163 eV
energy without entropy = -845.55959264 energy(sigma->0) = -845.55157196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7385009E-01 (-0.4307007E-01)
number of electron 560.0000274 magnetization
augmentation part 41.6794873 magnetization
Broyden mixing:
rms(total) = 0.86862E-01 rms(broyden)= 0.86817E-01
rms(prec ) = 0.10030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4870
2.5134 1.0328 1.0328 1.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -77887.09591332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.81792928
PAW double counting = 82476.79659410 -82080.27799594
entropy T*S EENTRO = 0.01285435
eigenvalues EBANDS = -5303.39889181
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47371153 eV
energy without entropy = -845.48656589 energy(sigma->0) = -845.47799632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.6340816E-02 (-0.7205054E-02)
number of electron 560.0000275 magnetization
augmentation part 41.6373044 magnetization
Broyden mixing:
rms(total) = 0.57754E-01 rms(broyden)= 0.57722E-01
rms(prec ) = 0.69171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
2.5595 1.6631 1.0189 1.0189 0.7239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -77915.31184539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37008952
PAW double counting = 82045.13917005 -81648.58643805
entropy T*S EENTRO = 0.01316022
eigenvalues EBANDS = -5275.76321888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46737072 eV
energy without entropy = -845.48053094 energy(sigma->0) = -845.47175746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.7398781E-02 (-0.7992851E-03)
number of electron 560.0000275 magnetization
augmentation part 41.6501783 magnetization
Broyden mixing:
rms(total) = 0.31651E-01 rms(broyden)= 0.31645E-01
rms(prec ) = 0.44177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
2.5089 2.1888 1.0273 1.0273 1.0172 1.0172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -77931.96372077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.52493058
PAW double counting = 81836.50388476 -81439.86024744
entropy T*S EENTRO = 0.01421323
eigenvalues EBANDS = -5259.35074411
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45997194 eV
energy without entropy = -845.47418516 energy(sigma->0) = -845.46470968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.7333510E-02 (-0.7270491E-03)
number of electron 560.0000275 magnetization
augmentation part 41.6502363 magnetization
Broyden mixing:
rms(total) = 0.16106E-01 rms(broyden)= 0.16061E-01
rms(prec ) = 0.28251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
2.6456 2.4573 1.1165 1.1165 0.9007 0.8974 0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -77954.37405366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.67622873
PAW double counting = 81537.83449879 -81141.12706460
entropy T*S EENTRO = 0.01867100
eigenvalues EBANDS = -5237.15263050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45263843 eV
energy without entropy = -845.47130943 energy(sigma->0) = -845.45886209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.4555009E-02 (-0.7489934E-03)
number of electron 560.0000275 magnetization
augmentation part 41.6559358 magnetization
Broyden mixing:
rms(total) = 0.28646E-01 rms(broyden)= 0.28509E-01
rms(prec ) = 0.37504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
2.8114 2.4806 1.1521 1.1521 0.9394 0.9286 0.9286 0.6238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -77970.64327283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74812565
PAW double counting = 81469.69018330 -81072.94277008
entropy T*S EENTRO = 0.02785356
eigenvalues EBANDS = -5220.99991482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.44808342 eV
energy without entropy = -845.47593698 energy(sigma->0) = -845.45736794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.2050534E-02 (-0.3654991E-03)
number of electron 560.0000275 magnetization
augmentation part 41.6563271 magnetization
Broyden mixing:
rms(total) = 0.22306E-01 rms(broyden)= 0.22272E-01
rms(prec ) = 0.29545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3284
2.9583 2.5079 0.9059 1.1473 1.1473 0.9570 0.9570 0.8843 0.4909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -77969.19310427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.75532366
PAW double counting = 81435.84735837 -81039.09014514
entropy T*S EENTRO = 0.02136381
eigenvalues EBANDS = -5222.46264220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45013395 eV
energy without entropy = -845.47149776 energy(sigma->0) = -845.45725522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1024574E-02 (-0.2681370E-03)
number of electron 560.0000275 magnetization
augmentation part 41.6554289 magnetization
Broyden mixing:
rms(total) = 0.19514E-01 rms(broyden)= 0.19478E-01
rms(prec ) = 0.25469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
3.0436 2.4999 1.1312 1.2904 1.0957 0.9596 0.9450 0.9450 0.7372 0.7372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -77972.38878116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.78144545
PAW double counting = 81429.08405003 -81032.31791667
entropy T*S EENTRO = 0.01781158
eigenvalues EBANDS = -5219.29947956
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45115853 eV
energy without entropy = -845.46897011 energy(sigma->0) = -845.45709572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3966
total energy-change (2. order) :-0.3660319E-02 (-0.3358336E-03)
number of electron 560.0000275 magnetization
augmentation part 41.6539450 magnetization
Broyden mixing:
rms(total) = 0.14681E-01 rms(broyden)= 0.14637E-01
rms(prec ) = 0.19012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4939
3.5418 1.3220 2.5051 2.5051 1.0282 1.0282 1.0590 1.0590 0.7933 0.7933
0.7977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -77980.17539997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.81296155
PAW double counting = 81525.23848424 -81128.46522938
entropy T*S EENTRO = 0.01376024
eigenvalues EBANDS = -5211.55110733
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45481884 eV
energy without entropy = -845.46857908 energy(sigma->0) = -845.45940559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4146
total energy-change (2. order) :-0.7653567E-02 (-0.6746018E-03)
number of electron 560.0000275 magnetization
augmentation part 41.6515363 magnetization
Broyden mixing:
rms(total) = 0.26488E-01 rms(broyden)= 0.26479E-01
rms(prec ) = 0.29401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
3.5889 1.3709 2.5474 2.5474 1.0550 1.0550 1.0654 1.0654 0.8186 0.8109
0.8109 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -77988.83108375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84321897
PAW double counting = 81624.96374723 -81228.19212150
entropy T*S EENTRO = 0.01180836
eigenvalues EBANDS = -5202.92975354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46247241 eV
energy without entropy = -845.47428077 energy(sigma->0) = -845.46640853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.4589451E-02 (-0.6131134E-03)
number of electron 560.0000275 magnetization
augmentation part 41.6512306 magnetization
Broyden mixing:
rms(total) = 0.39293E-01 rms(broyden)= 0.39289E-01
rms(prec ) = 0.43092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
3.5893 1.3705 2.5476 2.5476 1.0553 1.0553 1.0654 1.0654 0.8184 0.8109
0.8109 0.3196 0.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -77987.70889974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84359083
PAW double counting = 81627.70456925 -81230.93438659
entropy T*S EENTRO = 0.01162517
eigenvalues EBANDS = -5204.05527260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46706186 eV
energy without entropy = -845.47868703 energy(sigma->0) = -845.47093692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.5411964E-03 (-0.1898372E-03)
number of electron 560.0000275 magnetization
augmentation part 41.6512961 magnetization
Broyden mixing:
rms(total) = 0.41178E-01 rms(broyden)= 0.41178E-01
rms(prec ) = 0.44621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
3.5788 2.5149 2.5149 1.3045 1.0695 1.0695 1.0657 1.0657 0.8377 0.8377
0.8195 0.5444 0.3992 0.3992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -77988.80398658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84477059
PAW double counting = 81626.52439645 -81229.75603935
entropy T*S EENTRO = 0.01164507
eigenvalues EBANDS = -5202.95901865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46652067 eV
energy without entropy = -845.47816573 energy(sigma->0) = -845.47040236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3678
total energy-change (2. order) : 0.9445555E-03 (-0.2975651E-04)
number of electron 560.0000275 magnetization
augmentation part 41.6512513 magnetization
Broyden mixing:
rms(total) = 0.38388E-01 rms(broyden)= 0.38388E-01
rms(prec ) = 0.41538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3779
4.2569 2.6494 2.4820 1.3280 1.3280 1.0632 1.0632 1.0849 1.0849 0.7743
0.7743 0.8335 0.8335 0.5559 0.5559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -77989.56330611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84504251
PAW double counting = 81616.85560034 -81220.08827260
entropy T*S EENTRO = 0.01168333
eigenvalues EBANDS = -5202.19803539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46557611 eV
energy without entropy = -845.47725944 energy(sigma->0) = -845.46947055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4965
total energy-change (2. order) : 0.3890973E-02 (-0.7098441E-03)
number of electron 560.0000275 magnetization
augmentation part 41.6514553 magnetization
Broyden mixing:
rms(total) = 0.25778E-01 rms(broyden)= 0.25770E-01
rms(prec ) = 0.27794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
4.6157 1.5186 1.5186 2.7550 2.5128 0.8908 0.8908 1.1138 1.1138 1.0959
1.0959 0.8448 0.8448 0.8412 0.5448 0.4656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -77997.97303083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85510284
PAW double counting = 81592.13919686 -81195.38053049
entropy T*S EENTRO = 0.01503656
eigenvalues EBANDS = -5193.78917190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46168514 eV
energy without entropy = -845.47672170 energy(sigma->0) = -845.46669732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.5744300E-02 (-0.1521462E-02)
number of electron 560.0000275 magnetization
augmentation part 41.6503673 magnetization
Broyden mixing:
rms(total) = 0.37431E-01 rms(broyden)= 0.37270E-01
rms(prec ) = 0.41988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3760
4.7233 1.5895 1.5895 2.7687 2.5070 1.1545 1.1545 0.9071 0.9071 1.0776
1.0776 0.9085 0.9085 0.6373 0.6373 0.4220 0.4220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78004.69089931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86326341
PAW double counting = 81584.17220058 -81187.42186523
entropy T*S EENTRO = 0.02873449
eigenvalues EBANDS = -5187.07908659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45594084 eV
energy without entropy = -845.48467533 energy(sigma->0) = -845.46551900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.1726760E-02 (-0.7254004E-03)
number of electron 560.0000275 magnetization
augmentation part 41.6507373 magnetization
Broyden mixing:
rms(total) = 0.98184E-02 rms(broyden)= 0.96481E-02
rms(prec ) = 0.10818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3242
4.7963 2.7789 2.5017 1.5877 1.5877 1.1488 1.1488 0.9197 0.9197 1.0910
1.0910 0.8948 0.8948 0.6612 0.6612 0.4437 0.3540 0.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78007.27033858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86223263
PAW double counting = 81575.34666652 -81178.59636265
entropy T*S EENTRO = 0.03005305
eigenvalues EBANDS = -5184.49817686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45421408 eV
energy without entropy = -845.48426713 energy(sigma->0) = -845.46423176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.5453259E-03 (-0.1070494E-03)
number of electron 560.0000275 magnetization
augmentation part 41.6504733 magnetization
Broyden mixing:
rms(total) = 0.11712E-01 rms(broyden)= 0.11710E-01
rms(prec ) = 0.13702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
4.9578 2.7854 2.4881 1.5830 1.5830 1.1549 1.1549 1.0863 1.0863 0.7910
0.7910 0.9234 0.9234 0.6377 0.6377 0.6033 0.6033 0.6141 0.3987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78007.04136009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86247029
PAW double counting = 81576.20229686 -81179.45301927
entropy T*S EENTRO = 0.03005672
eigenvalues EBANDS = -5184.72691573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45475940 eV
energy without entropy = -845.48481612 energy(sigma->0) = -845.46477831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.1965629E-02 (-0.6387489E-04)
number of electron 560.0000275 magnetization
augmentation part 41.6507463 magnetization
Broyden mixing:
rms(total) = 0.30472E-01 rms(broyden)= 0.30422E-01
rms(prec ) = 0.35007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
5.3041 2.7729 2.5108 1.6090 1.6090 0.9111 0.9111 1.1812 1.1812 1.0769
1.0769 0.9133 0.9133 0.8244 0.8244 0.6164 0.4667 0.4667 0.4846 0.4846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78006.34183184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85860254
PAW double counting = 81579.16580186 -81182.41565395
entropy T*S EENTRO = 0.02957837
eigenvalues EBANDS = -5185.42493383
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45672503 eV
energy without entropy = -845.48630340 energy(sigma->0) = -845.46658449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.1499317E-02 (-0.5340207E-04)
number of electron 560.0000275 magnetization
augmentation part 41.6508384 magnetization
Broyden mixing:
rms(total) = 0.13644E-01 rms(broyden)= 0.13569E-01
rms(prec ) = 0.15196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3386
5.6871 1.6177 1.6177 2.7933 2.5162 1.3055 1.3055 1.1650 1.1650 1.0892
1.0892 0.9529 0.9529 0.8625 0.8625 0.8034 0.6179 0.4322 0.4322 0.4208
0.4208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78008.67336094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85891500
PAW double counting = 81578.10749256 -81181.35789569
entropy T*S EENTRO = 0.03081580
eigenvalues EBANDS = -5183.09290425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45522571 eV
energy without entropy = -845.48604152 energy(sigma->0) = -845.46549765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) :-0.7145500E-03 (-0.2652101E-04)
number of electron 560.0000274 magnetization
augmentation part 41.6510099 magnetization
Broyden mixing:
rms(total) = 0.97458E-02 rms(broyden)= 0.96728E-02
rms(prec ) = 0.10302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3482
5.9031 1.6170 1.6170 2.8030 2.5228 1.6815 1.6815 0.9110 0.9110 1.1049
1.1049 1.0864 1.0864 0.8569 0.8569 0.7224 0.7224 0.6614 0.4474 0.4474
0.4579 0.4579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78010.04395485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85528026
PAW double counting = 81581.91177433 -81185.16227453
entropy T*S EENTRO = 0.03240343
eigenvalues EBANDS = -5181.72088071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45594026 eV
energy without entropy = -845.48834369 energy(sigma->0) = -845.46674141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) :-0.4528977E-03 (-0.2365373E-04)
number of electron 560.0000275 magnetization
augmentation part 41.6513668 magnetization
Broyden mixing:
rms(total) = 0.12800E-01 rms(broyden)= 0.12797E-01
rms(prec ) = 0.13750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
5.8930 1.6171 1.6171 2.8035 2.5252 1.7240 1.7240 0.9118 0.9118 1.1016
1.1016 1.0866 1.0866 0.8603 0.8603 0.6913 0.6671 0.6671 0.4549 0.4549
0.4678 0.4678 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78010.09255527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85412877
PAW double counting = 81587.69071072 -81190.94155813
entropy T*S EENTRO = 0.03346644
eigenvalues EBANDS = -5181.67229750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45639316 eV
energy without entropy = -845.48985960 energy(sigma->0) = -845.46754864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1741695E-04 (-0.1456227E-04)
number of electron 560.0000275 magnetization
augmentation part 41.6513113 magnetization
Broyden mixing:
rms(total) = 0.13817E-01 rms(broyden)= 0.13817E-01
rms(prec ) = 0.14829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
6.0089 2.8324 2.5282 1.6173 1.6173 1.6734 1.6734 0.9330 0.9330 1.0937
1.0937 1.0983 1.0983 0.8461 0.8461 0.8141 0.8141 0.6401 0.4464 0.4464
0.4555 0.4555 0.3781 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78010.07592482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85396525
PAW double counting = 81587.57771633 -81190.82853291
entropy T*S EENTRO = 0.03338204
eigenvalues EBANDS = -5181.68872829
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45641058 eV
energy without entropy = -845.48979262 energy(sigma->0) = -845.46753793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1577147E-04 (-0.2939407E-06)
number of electron 560.0000275 magnetization
augmentation part 41.6512080 magnetization
Broyden mixing:
rms(total) = 0.13542E-01 rms(broyden)= 0.13542E-01
rms(prec ) = 0.14473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
5.7762 2.7196 2.7196 2.6486 2.6486 1.6170 1.6170 1.2871 1.2871 1.0207
1.0207 1.0052 1.0052 1.0632 1.0632 0.8918 0.8918 0.7966 0.7966 0.6305
0.4469 0.4469 0.4533 0.4533 0.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78010.23929605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85421815
PAW double counting = 81587.78056104 -81191.03145809
entropy T*S EENTRO = 0.03318331
eigenvalues EBANDS = -5181.52534652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45642635 eV
energy without entropy = -845.48960966 energy(sigma->0) = -845.46748745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1888241E-03 ( 0.2584633E-05)
number of electron 560.0000275 magnetization
augmentation part 41.6513979 magnetization
Broyden mixing:
rms(total) = 0.18487E-01 rms(broyden)= 0.18480E-01
rms(prec ) = 0.20092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
5.8734 2.5534 2.5534 2.6460 2.6460 1.6169 1.6169 1.0392 1.0392 1.2024
1.2024 1.0039 1.0039 1.0651 1.0651 0.8928 0.8928 0.8195 0.8195 0.6262
0.4472 0.4472 0.4532 0.4532 0.4514 0.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78009.81340649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85337500
PAW double counting = 81588.49233602 -81191.74478535
entropy T*S EENTRO = 0.03547261
eigenvalues EBANDS = -5181.95131878
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45661517 eV
energy without entropy = -845.49208778 energy(sigma->0) = -845.46843938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) :-0.5152678E-03 (-0.5010667E-05)
number of electron 560.0000275 magnetization
augmentation part 41.6515355 magnetization
Broyden mixing:
rms(total) = 0.25094E-01 rms(broyden)= 0.25083E-01
rms(prec ) = 0.27380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4156
6.7350 2.8045 2.8292 2.5611 2.3991 2.3991 1.6174 1.6174 1.0635 1.0635
1.1441 1.1441 1.0550 1.0550 1.0690 1.0690 0.8747 0.8747 0.8407 0.8407
0.4478 0.4478 0.6665 0.5924 0.4543 0.4543 0.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78009.91292400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85204884
PAW double counting = 81594.19364550 -81197.44416933
entropy T*S EENTRO = 0.03331772
eigenvalues EBANDS = -5181.85076098
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45713044 eV
energy without entropy = -845.49044816 energy(sigma->0) = -845.46823635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4227
total energy-change (2. order) :-0.2968041E-03 (-0.4646176E-04)
number of electron 560.0000274 magnetization
augmentation part 41.6514246 magnetization
Broyden mixing:
rms(total) = 0.17492E-01 rms(broyden)= 0.17222E-01
rms(prec ) = 0.19919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3996
6.7536 3.5712 1.6172 1.6172 2.8609 2.5274 2.3586 2.3586 1.0543 1.0543
1.1815 1.1815 1.0409 1.0409 1.0747 1.0747 0.8368 0.8368 0.9117 0.8513
0.4479 0.4479 0.6682 0.5941 0.4540 0.4540 0.1019 0.2160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78012.31780120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85072901
PAW double counting = 81591.54192299 -81194.79272299
entropy T*S EENTRO = 0.03327757
eigenvalues EBANDS = -5179.44454444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45742725 eV
energy without entropy = -845.49070482 energy(sigma->0) = -845.46851977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.2041467E-03 (-0.6196304E-04)
number of electron 560.0000274 magnetization
augmentation part 41.6511729 magnetization
Broyden mixing:
rms(total) = 0.19818E-01 rms(broyden)= 0.19799E-01
rms(prec ) = 0.22963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
6.8909 4.3444 2.8615 2.5626 2.2482 2.2482 1.6170 1.6170 1.0553 1.0553
1.1439 1.1439 1.0653 1.0653 1.0884 1.0884 0.8499 0.8499 0.8737 0.8549
0.6838 0.5949 0.4544 0.4544 0.4478 0.4478 0.4662 0.4662 0.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78012.33984890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85236098
PAW double counting = 81589.87597718 -81193.12720303
entropy T*S EENTRO = 0.03190162
eigenvalues EBANDS = -5179.42253105
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45763139 eV
energy without entropy = -845.48953302 energy(sigma->0) = -845.46826527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.3608794E-03 (-0.2602430E-04)
number of electron 560.0000274 magnetization
augmentation part 41.6514329 magnetization
Broyden mixing:
rms(total) = 0.12042E-01 rms(broyden)= 0.12016E-01
rms(prec ) = 0.13657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4010
6.9827 5.1007 2.8646 2.5750 2.2824 2.2824 1.6170 1.6170 1.0558 1.0558
1.0793 1.0793 1.1199 1.1199 1.0821 1.0821 0.8417 0.8417 0.8950 0.8378
0.5522 0.5522 0.6621 0.4479 0.4479 0.5673 0.4548 0.4548 0.3779 0.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.91928704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85364615
PAW double counting = 81590.48759221 -81193.73836350
entropy T*S EENTRO = 0.03080277
eigenvalues EBANDS = -5179.84337293
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45727051 eV
energy without entropy = -845.48807329 energy(sigma->0) = -845.46753811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) :-0.3922277E-03 (-0.8750318E-05)
number of electron 560.0000274 magnetization
augmentation part 41.6511176 magnetization
Broyden mixing:
rms(total) = 0.16834E-01 rms(broyden)= 0.16829E-01
rms(prec ) = 0.19477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3546
6.9006 3.9297 2.8088 2.5960 2.2973 2.2973 1.6170 1.6170 0.9137 1.0505
1.0505 1.1120 1.1120 1.1104 1.1104 1.0857 1.0857 0.8422 0.8422 0.8981
0.8463 0.6054 0.6054 0.4480 0.4480 0.6424 0.5544 0.5544 0.4542 0.4542
0.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78012.35050244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85543050
PAW double counting = 81591.21085441 -81194.46106507
entropy T*S EENTRO = 0.03037182
eigenvalues EBANDS = -5179.41446377
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45766274 eV
energy without entropy = -845.48803456 energy(sigma->0) = -845.46778668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1153006E-03 (-0.5966619E-05)
number of electron 560.0000274 magnetization
augmentation part 41.6511135 magnetization
Broyden mixing:
rms(total) = 0.16972E-01 rms(broyden)= 0.16972E-01
rms(prec ) = 0.19612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
6.8993 2.3873 2.3873 2.7675 2.6223 2.3229 2.3229 1.6163 1.6163 1.0496
1.0496 1.1207 1.1207 1.0998 1.0998 1.0848 1.0848 0.8438 0.8438 0.8691
0.8691 0.6474 0.6474 0.6525 0.4480 0.4480 0.5450 0.5450 0.4544 0.4544
0.1019 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78012.32163330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85502119
PAW double counting = 81591.40005087 -81194.65104568
entropy T*S EENTRO = 0.03103868
eigenvalues EBANDS = -5179.44269102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45754744 eV
energy without entropy = -845.48858612 energy(sigma->0) = -845.46789367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) : 0.2105270E-04 (-0.2345484E-05)
number of electron 560.0000274 magnetization
augmentation part 41.6512102 magnetization
Broyden mixing:
rms(total) = 0.17028E-01 rms(broyden)= 0.17028E-01
rms(prec ) = 0.19669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
6.8632 2.7829 2.6140 2.3379 2.3379 2.3286 2.3286 1.6163 1.6163 1.0505
1.0505 1.1085 1.1085 1.1170 1.1170 1.0813 1.0813 0.8737 0.8737 0.8399
0.8399 0.6574 0.6574 0.6453 0.4480 0.4480 0.5460 0.5460 0.4543 0.4543
0.1318 0.1019 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78012.32252327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85494054
PAW double counting = 81591.55402576 -81194.80509117
entropy T*S EENTRO = 0.03116002
eigenvalues EBANDS = -5179.44175008
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45752639 eV
energy without entropy = -845.48868641 energy(sigma->0) = -845.46791306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.3814489E-04 (-0.4797133E-06)
number of electron 560.0000274 magnetization
augmentation part 41.6511768 magnetization
Broyden mixing:
rms(total) = 0.17809E-01 rms(broyden)= 0.17809E-01
rms(prec ) = 0.20597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
6.8224 3.0116 3.0116 2.7715 2.6222 2.3560 2.3560 1.6168 1.6168 1.0542
1.0542 1.0719 1.0719 1.1038 1.1038 1.0758 1.0758 0.7111 0.7111 0.9210
0.8373 0.8373 0.8219 0.6556 0.4480 0.4480 0.5515 0.4540 0.4540 0.4779
0.4779 0.4750 0.4750 0.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78012.37449147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85538509
PAW double counting = 81591.20841258 -81194.45956964
entropy T*S EENTRO = 0.03117715
eigenvalues EBANDS = -5179.39019005
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45756453 eV
energy without entropy = -845.48874169 energy(sigma->0) = -845.46795692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) : 0.1564169E-03 (-0.4574210E-06)
number of electron 560.0000274 magnetization
augmentation part 41.6512174 magnetization
Broyden mixing:
rms(total) = 0.17104E-01 rms(broyden)= 0.17103E-01
rms(prec ) = 0.19743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3534
6.7245 3.8763 3.8763 2.7813 2.6018 2.3763 2.3763 1.6169 1.6169 1.0262
1.0262 1.0576 1.0576 1.1116 1.1116 0.9862 0.9862 1.0782 1.0782 0.8349
0.8349 0.8996 0.8362 0.5817 0.5817 0.6603 0.4480 0.4480 0.5335 0.5335
0.4544 0.4544 0.1019 0.4004 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78012.26271910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85525290
PAW double counting = 81591.70384836 -81194.95577014
entropy T*S EENTRO = 0.03220639
eigenvalues EBANDS = -5179.50193834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45740812 eV
energy without entropy = -845.48961451 energy(sigma->0) = -845.46814358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.1498478E-03 ( 0.3913056E-06)
number of electron 560.0000274 magnetization
augmentation part 41.6512368 magnetization
Broyden mixing:
rms(total) = 0.17221E-01 rms(broyden)= 0.17220E-01
rms(prec ) = 0.19883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
6.7849 2.7058 2.7058 2.7824 2.6001 2.3788 2.3788 1.6169 1.6169 1.8151
1.1569 1.1569 1.0560 1.0560 1.1087 1.1087 1.0805 1.0805 0.9578 0.9578
0.8671 0.8671 0.8332 0.8332 0.5991 0.5991 0.6548 0.4480 0.4480 0.5770
0.5770 0.4542 0.4542 0.1019 0.4318 0.4318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78012.33790242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85470764
PAW double counting = 81591.47704630 -81194.72810635
entropy T*S EENTRO = 0.03101740
eigenvalues EBANDS = -5179.42603234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45755796 eV
energy without entropy = -845.48857536 energy(sigma->0) = -845.46789710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3966
total energy-change (2. order) :-0.1669014E-03 (-0.1847282E-04)
number of electron 560.0000274 magnetization
augmentation part 41.6515803 magnetization
Broyden mixing:
rms(total) = 0.11751E-01 rms(broyden)= 0.11710E-01
rms(prec ) = 0.13014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
6.8885 5.2819 5.2819 2.9017 2.5171 2.3073 2.3073 1.6169 1.6169 1.2408
1.2408 1.0417 1.0417 1.1122 1.1122 1.0707 1.0707 1.0959 1.0959 0.9836
0.8465 0.8465 0.6601 0.6601 0.6550 0.6550 0.7269 0.7269 0.4480 0.4480
0.5867 0.5867 0.4542 0.4542 0.4385 0.4385 0.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.90518441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85074910
PAW double counting = 81591.27006011 -81194.51924877
entropy T*S EENTRO = 0.02864295
eigenvalues EBANDS = -5179.85445567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45772487 eV
energy without entropy = -845.48636782 energy(sigma->0) = -845.46727252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) : 0.3639682E-03 (-0.3330793E-04)
number of electron 560.0000274 magnetization
augmentation part 41.6512652 magnetization
Broyden mixing:
rms(total) = 0.15676E-01 rms(broyden)= 0.15661E-01
rms(prec ) = 0.17964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
6.8799 7.0116 7.0116 2.9015 1.6169 1.6169 2.5282 2.1400 2.1400 1.3587
1.3587 1.2932 1.2932 1.0309 1.0309 1.0791 1.0791 1.0961 1.0961 0.8717
0.8717 0.9394 0.8434 0.8434 0.8191 0.6295 0.6295 0.6419 0.6046 0.6046
0.4480 0.4480 0.5517 0.4542 0.4542 0.1019 0.4314 0.4314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78012.01347656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85635358
PAW double counting = 81590.16933029 -81193.42156213
entropy T*S EENTRO = 0.03303984
eigenvalues EBANDS = -5179.75275773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45736090 eV
energy without entropy = -845.49040074 energy(sigma->0) = -845.46837418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) : 0.2016964E-02 ( 0.2004440E-04)
number of electron 560.0000274 magnetization
augmentation part 41.6505581 magnetization
Broyden mixing:
rms(total) = 0.18079E-01 rms(broyden)= 0.17961E-01
rms(prec ) = 0.22101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
7.1789 4.7804 4.7804 2.9088 1.6169 1.6169 2.5269 2.0350 2.0350 1.2947
1.2947 1.4462 1.4462 0.4806 1.0264 1.0264 1.1285 1.1285 1.0208 1.0208
0.8018 0.8018 0.9196 0.8634 0.8634 0.6381 0.6381 0.7388 0.6658 0.6658
0.4480 0.4480 0.6337 0.5607 0.4542 0.4542 0.4332 0.4332 0.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.41484284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86358251
PAW double counting = 81587.10135515 -81190.35708063
entropy T*S EENTRO = 0.04980621
eigenvalues EBANDS = -5180.36987614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45534393 eV
energy without entropy = -845.50515015 energy(sigma->0) = -845.47194601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 4659
total energy-change (2. order) :-0.1656961E-02 ( 0.5874884E-03)
number of electron 560.0000274 magnetization
augmentation part 41.6509275 magnetization
Broyden mixing:
rms(total) = 0.82364E-02 rms(broyden)= 0.79861E-02
rms(prec ) = 0.83790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4266
7.1657 6.3362 6.3362 2.9902 1.6169 1.6169 2.4704 2.1183 1.9627 1.9627
1.3341 1.3341 1.0315 1.0315 0.3684 1.0629 1.0629 1.0388 1.0388 0.9571
0.9571 0.8563 0.8563 0.8898 0.8898 0.6302 0.6302 0.7394 0.7002 0.7002
0.6487 0.6069 0.4480 0.4480 0.4542 0.4542 0.4335 0.4335 0.1019 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.20411044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86003613
PAW double counting = 81585.83350174 -81189.08515810
entropy T*S EENTRO = 0.03174797
eigenvalues EBANDS = -5180.56473001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45700089 eV
energy without entropy = -845.48874886 energy(sigma->0) = -845.46758355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3849
total energy-change (2. order) : 0.2249417E-03 ( 0.4174315E-04)
number of electron 560.0000275 magnetization
augmentation part 41.6506448 magnetization
Broyden mixing:
rms(total) = 0.14482E-01 rms(broyden)= 0.14442E-01
rms(prec ) = 0.16172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
7.0497 6.6132 6.6132 2.9647 1.6169 1.6169 2.3762 2.3762 2.1235 2.1235
1.3287 1.3287 1.0358 1.0358 0.4514 1.1115 1.1115 1.0510 1.0510 0.9520
0.9520 0.9004 0.9004 0.8335 0.7972 0.7972 0.6334 0.6334 0.6227 0.5719
0.5719 0.5576 0.5576 0.4480 0.4480 0.5228 0.4541 0.4541 0.1019 0.4343
0.4343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78010.52167807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86352134
PAW double counting = 81581.68760298 -81184.94154567
entropy T*S EENTRO = 0.03782666
eigenvalues EBANDS = -5181.25421500
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45677595 eV
energy without entropy = -845.49460261 energy(sigma->0) = -845.46938484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 4227
total energy-change (2. order) : 0.1554901E-02 (-0.4692408E-04)
number of electron 560.0000274 magnetization
augmentation part 41.6501538 magnetization
Broyden mixing:
rms(total) = 0.25375E-01 rms(broyden)= 0.25309E-01
rms(prec ) = 0.30013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
7.1386 5.9620 5.9620 2.9895 1.6169 1.6169 2.4246 2.4246 2.0521 2.0521
1.3160 1.3160 0.5929 1.0374 1.0374 1.1132 1.1132 1.0515 1.0515 0.9383
0.9383 0.8968 0.8968 0.8237 0.7703 0.7703 0.6160 0.6160 0.6619 0.6619
0.5400 0.5400 0.6254 0.5824 0.4542 0.4542 0.4480 0.4480 0.1019 0.4316
0.4316 0.3305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78010.22761465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86379511
PAW double counting = 81576.12480621 -81179.38119625
entropy T*S EENTRO = 0.05120917
eigenvalues EBANDS = -5181.55793245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45522105 eV
energy without entropy = -845.50643022 energy(sigma->0) = -845.47229078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.9187001E-03 (-0.9507349E-04)
number of electron 560.0000274 magnetization
augmentation part 41.6500051 magnetization
Broyden mixing:
rms(total) = 0.18409E-01 rms(broyden)= 0.18395E-01
rms(prec ) = 0.20940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3304
7.2088 5.2043 5.2043 3.0464 2.4484 2.4484 1.6169 1.6169 2.0793 2.0793
1.2753 1.2753 0.7436 1.0423 1.0423 1.0928 1.0928 1.0595 1.0595 0.8978
0.8978 0.5999 0.5999 0.8856 0.8856 0.7927 0.7607 0.7607 0.7205 0.7205
0.6082 0.6082 0.6070 0.6070 0.4480 0.4480 0.1019 0.4542 0.4542 0.4323
0.4323 0.4235 0.4235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78010.38642358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86142551
PAW double counting = 81574.68922703 -81177.94457824
entropy T*S EENTRO = 0.04354151
eigenvalues EBANDS = -5181.39104378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45613975 eV
energy without entropy = -845.49968126 energy(sigma->0) = -845.47065359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) :-0.5998688E-03 (-0.4657980E-05)
number of electron 560.0000275 magnetization
augmentation part 41.6503112 magnetization
Broyden mixing:
rms(total) = 0.17044E-01 rms(broyden)= 0.17028E-01
rms(prec ) = 0.18769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
7.4440 3.1737 3.1737 3.1105 2.3467 2.3467 2.5841 2.4412 1.6169 1.6169
1.2454 1.1995 1.1995 1.0713 1.0713 1.0570 1.0570 1.0515 1.0515 1.0622
1.0622 0.8485 0.8485 0.9063 0.9063 0.8078 0.8078 0.8058 0.7529 0.7529
0.6009 0.6009 0.6430 0.6430 0.6447 0.6004 0.4480 0.4480 0.4542 0.4542
0.1019 0.4311 0.4311 0.3805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78010.50223192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85539642
PAW double counting = 81574.25787549 -81177.51252812
entropy T*S EENTRO = 0.03866320
eigenvalues EBANDS = -5181.26562650
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45673962 eV
energy without entropy = -845.49540282 energy(sigma->0) = -845.46962735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) :-0.4193242E-03 (-0.1784433E-04)
number of electron 560.0000275 magnetization
augmentation part 41.6516549 magnetization
Broyden mixing:
rms(total) = 0.14959E-01 rms(broyden)= 0.14945E-01
rms(prec ) = 0.16052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
7.4991 2.7651 2.7651 2.7323 2.7323 3.2621 2.2436 2.2436 2.2830 1.2370
1.2370 1.6750 1.2219 1.2219 1.0797 1.0797 0.3789 0.9933 0.9933 0.9978
0.9978 0.9561 0.9561 0.6060 0.6060 0.4627 0.4627 0.1043 0.7713 0.7713
0.7338 0.5904 0.5904 0.4090 0.4090 0.3836 0.4359 0.4359 0.6239 0.5525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78010.66512128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84434760
PAW double counting = 81572.87753056 -81176.13107273
entropy T*S EENTRO = 0.03457993
eigenvalues EBANDS = -5181.08913484
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45715895 eV
energy without entropy = -845.49173888 energy(sigma->0) = -845.46868559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7691513E-04 (-0.5515663E-04)
number of electron 560.0000274 magnetization
augmentation part 41.6525689 magnetization
Broyden mixing:
rms(total) = 0.11364E-01 rms(broyden)= 0.11353E-01
rms(prec ) = 0.12032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
7.5400 2.8363 2.8363 2.7952 2.7952 3.3868 2.2764 2.2764 2.3852 1.1790
1.1790 1.7065 1.0457 1.0457 0.3766 1.0848 1.0848 1.1152 1.1152 1.0483
1.0483 0.9499 0.9499 0.6201 0.6201 0.4401 0.4401 0.1032 0.7691 0.6870
0.6870 0.5346 0.5346 0.4244 0.4244 0.6225 0.5454 0.5454 0.3690 0.4489
0.4489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78010.90934523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84192196
PAW double counting = 81572.80636021 -81176.06002737
entropy T*S EENTRO = 0.03458808
eigenvalues EBANDS = -5180.84244531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45723586 eV
energy without entropy = -845.49182394 energy(sigma->0) = -845.46876522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2784692E-04 (-0.5424008E-05)
number of electron 560.0000274 magnetization
augmentation part 41.6521048 magnetization
Broyden mixing:
rms(total) = 0.90106E-02 rms(broyden)= 0.90042E-02
rms(prec ) = 0.95781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
7.6126 2.9172 2.9172 2.8154 2.8154 3.3067 2.4069 2.2533 2.2533 1.7147
1.1129 1.1129 1.0587 1.0587 0.3817 1.0982 1.0982 1.1222 1.1222 1.1087
1.1087 0.9218 0.9218 0.4530 0.4530 0.6162 0.6162 0.1016 0.5378 0.5378
0.6977 0.6977 0.7822 0.4192 0.4192 0.6221 0.5388 0.5388 0.3888 0.4477
0.4477 0.5131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.02736721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84326682
PAW double counting = 81571.55220138 -81174.80569056
entropy T*S EENTRO = 0.03454453
eigenvalues EBANDS = -5180.72593047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45726371 eV
energy without entropy = -845.49180823 energy(sigma->0) = -845.46877855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.8071351E-04 (-0.1908370E-06)
number of electron 560.0000274 magnetization
augmentation part 41.6520951 magnetization
Broyden mixing:
rms(total) = 0.75989E-02 rms(broyden)= 0.75964E-02
rms(prec ) = 0.80955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3273
7.7477 3.4053 3.4053 2.7460 2.7460 3.4882 2.3314 2.3314 2.3889 1.1542
1.1542 1.7201 1.0830 1.0830 1.1774 1.1774 0.3549 1.3616 1.3616 0.7825
0.7825 1.0418 1.0418 0.9479 0.9479 0.6177 0.6177 0.1018 0.4517 0.4517
0.6543 0.6543 0.7528 0.4453 0.4453 0.6031 0.6031 0.3272 0.5488 0.5488
0.5777 0.5128 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.08481949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84402502
PAW double counting = 81571.82360544 -81175.07615865
entropy T*S EENTRO = 0.03342183
eigenvalues EBANDS = -5180.66913038
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45734442 eV
energy without entropy = -845.49076625 energy(sigma->0) = -845.46848503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 4164
total energy-change (2. order) :-0.2307340E-03 (-0.2597547E-04)
number of electron 560.0000274 magnetization
augmentation part 41.6517403 magnetization
Broyden mixing:
rms(total) = 0.55562E-02 rms(broyden)= 0.55378E-02
rms(prec ) = 0.64746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
7.8585 3.6663 3.1616 2.8173 2.8173 3.5668 2.4027 2.4027 2.3589 1.1606
1.1606 1.7236 1.0338 1.0338 1.1980 1.1980 0.3914 1.3347 1.3347 0.8367
0.8367 1.0572 1.0572 0.9163 0.9163 0.6206 0.6206 0.4399 0.4399 0.1022
0.8015 0.3388 0.3388 0.6226 0.6226 0.5923 0.5923 0.6145 0.6145 0.3804
0.4882 0.4882 0.5848 0.5583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.33396053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84877668
PAW double counting = 81569.92240616 -81173.17287405
entropy T*S EENTRO = 0.03089927
eigenvalues EBANDS = -5180.42453450
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45757516 eV
energy without entropy = -845.48847442 energy(sigma->0) = -845.46787491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.8090593E-04 (-0.4831310E-04)
number of electron 560.0000274 magnetization
augmentation part 41.6514302 magnetization
Broyden mixing:
rms(total) = 0.48049E-02 rms(broyden)= 0.48002E-02
rms(prec ) = 0.56182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
12.5484 5.7095 2.6439 1.8240 1.8240 2.2607 2.2607 1.8251 1.8251 0.6645
0.6645 1.5815 1.1134 1.1134 1.3333 1.3333 1.1349 1.0773 1.0773 0.7456
0.7456 0.3762 0.3762 0.4080 0.4080 0.6523 0.6523 0.0911 0.5750 0.5750
0.7649 0.7649 0.6690 0.6690 0.5562 0.5562 0.2745 0.2745 0.3344 0.5352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.27641552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84984432
PAW double counting = 81568.36113979 -81171.61137802
entropy T*S EENTRO = 0.03043495
eigenvalues EBANDS = -5180.48299340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45765606 eV
energy without entropy = -845.48809102 energy(sigma->0) = -845.46780105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.1730740E-03 (-0.5290143E-05)
number of electron 560.0000274 magnetization
augmentation part 41.6513902 magnetization
Broyden mixing:
rms(total) = 0.60590E-02 rms(broyden)= 0.60571E-02
rms(prec ) = 0.70794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
12.9717 5.8328 2.6965 1.4194 1.7673 1.7673 2.2053 2.2053 1.8552 1.8552
1.6121 1.3871 1.3871 1.0971 1.0971 1.1604 0.7804 0.7804 0.4788 0.4788
0.1531 0.9808 0.9808 0.0017 0.6974 0.6974 0.0983 0.3672 0.3672 0.5717
0.5717 0.7740 0.7740 0.6756 0.6756 0.5220 0.5220 0.2643 0.3320 0.4099
0.5641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.54837844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84932660
PAW double counting = 81568.93184437 -81172.18101085
entropy T*S EENTRO = 0.02961902
eigenvalues EBANDS = -5180.21094164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45782914 eV
energy without entropy = -845.48744816 energy(sigma->0) = -845.46770214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1206437E-04 (-0.1102389E-04)
number of electron 560.0000274 magnetization
augmentation part 41.6515916 magnetization
Broyden mixing:
rms(total) = 0.69331E-02 rms(broyden)= 0.69328E-02
rms(prec ) = 0.79548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
12.9305 5.8501 2.6964 1.4539 1.7220 1.7220 2.1524 2.1524 1.9261 1.9261
1.5701 1.3683 1.3683 1.0973 1.0973 1.1822 0.1896 0.4804 0.4804 0.7991
0.7991 0.9610 0.9610 0.1417 0.1417 0.7230 0.7230 0.0871 0.3510 0.3510
0.7805 0.7805 0.5827 0.5827 0.6793 0.6793 0.5327 0.5327 0.3232 0.3232
0.4658 0.5781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.53677794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84927547
PAW double counting = 81568.97840821 -81172.22767457
entropy T*S EENTRO = 0.02974073
eigenvalues EBANDS = -5180.22250078
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45781707 eV
energy without entropy = -845.48755780 energy(sigma->0) = -845.46773065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2812927E-04 (-0.5494011E-06)
number of electron 560.0000274 magnetization
augmentation part 41.6516252 magnetization
Broyden mixing:
rms(total) = 0.68066E-02 rms(broyden)= 0.68065E-02
rms(prec ) = 0.78024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
13.1559 5.8497 2.6483 1.7845 1.7845 2.1590 2.1590 1.9002 1.9002 0.9230
0.9230 1.6262 1.1083 1.1083 1.3568 1.3568 1.1888 0.8099 0.8099 0.9513
0.9513 0.4632 0.4632 0.2367 0.2367 0.8083 0.8083 0.3588 0.3588 0.0835
0.7919 0.7919 0.6037 0.6037 0.6680 0.6680 0.5489 0.5489 0.2414 0.3301
0.4533 0.4533 0.5712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.51623365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84871807
PAW double counting = 81568.98345010 -81172.23259449
entropy T*S EENTRO = 0.02959544
eigenvalues EBANDS = -5180.24249248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45784520 eV
energy without entropy = -845.48744064 energy(sigma->0) = -845.46771035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3901447E-04 (-0.4868217E-06)
number of electron 560.0000274 magnetization
augmentation part 41.6517585 magnetization
Broyden mixing:
rms(total) = 0.67830E-02 rms(broyden)= 0.67824E-02
rms(prec ) = 0.77126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
13.2866 5.9812 2.6215 1.9790 1.9790 2.0677 2.0677 2.0526 2.0526 1.1361
1.1361 1.6602 1.2746 1.2746 1.3997 1.3997 1.1970 0.8307 0.8307 1.0816
1.0816 0.3808 0.3808 0.0585 0.8241 0.8241 0.0311 0.6857 0.6857 0.8078
0.8078 0.3342 0.3342 0.1415 0.5796 0.5796 0.6491 0.6491 0.5328 0.5328
0.2490 0.3130 0.5087 0.5934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.48323245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84730971
PAW double counting = 81570.08857230 -81173.33751338
entropy T*S EENTRO = 0.02941906
eigenvalues EBANDS = -5180.27415126
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45788421 eV
energy without entropy = -845.48730327 energy(sigma->0) = -845.46769057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) : 0.1137963E-04 (-0.8930513E-06)
number of electron 560.0000274 magnetization
augmentation part 41.6517981 magnetization
Broyden mixing:
rms(total) = 0.69426E-02 rms(broyden)= 0.69425E-02
rms(prec ) = 0.78706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
11.8742 3.0542 2.2475 2.2475 2.3233 1.4772 1.4772 2.0186 0.7775 0.7775
1.4696 1.4696 1.7135 1.2078 1.2078 1.2561 0.7232 0.7232 0.4870 0.4870
0.1857 0.1857 0.9676 0.9676 1.0170 0.0386 0.0962 0.3528 0.3528 0.4988
0.4988 0.6085 0.6085 0.5904 0.5904 0.7148 0.6528 0.3462 0.4750 0.4750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.48039798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84758934
PAW double counting = 81569.84613164 -81173.09511119
entropy T*S EENTRO = 0.02947823
eigenvalues EBANDS = -5180.27727469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45787283 eV
energy without entropy = -845.48735106 energy(sigma->0) = -845.46769891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.1908389E-03 (-0.1167979E-05)
number of electron 560.0000274 magnetization
augmentation part 41.6518016 magnetization
Broyden mixing:
rms(total) = 0.79641E-02 rms(broyden)= 0.79637E-02
rms(prec ) = 0.90062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
14.0171 3.0946 2.1036 2.1036 2.3215 2.0678 1.5293 1.5293 1.7469 1.3522
1.3522 1.4539 1.3342 1.3342 0.8247 0.8247 0.4442 0.4442 0.9883 0.9883
1.0096 0.2322 0.2322 0.3834 0.3834 0.5884 0.5884 0.1206 0.1782 0.1782
0.6072 0.6072 0.6112 0.6112 0.7184 0.4840 0.4840 0.5953 0.5953 0.3500
0.4411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.60099410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84498889
PAW double counting = 81571.54701502 -81174.79543308
entropy T*S EENTRO = 0.02888030
eigenvalues EBANDS = -5180.15423252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45806367 eV
energy without entropy = -845.48694398 energy(sigma->0) = -845.46769044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 4209
total energy-change (2. order) :-0.2821347E-03 (-0.1942794E-04)
number of electron 560.0000275 magnetization
augmentation part 41.6523090 magnetization
Broyden mixing:
rms(total) = 0.90126E-02 rms(broyden)= 0.90055E-02
rms(prec ) = 0.10073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2196
12.6357 3.1537 1.9528 1.9528 2.3210 1.5903 1.5903 1.0259 2.0752 1.4024
1.4024 1.6631 1.4410 1.3566 1.3566 0.9799 0.9799 0.7840 0.7840 0.5389
0.5389 0.9946 0.1878 0.1878 0.5266 0.5266 0.2275 0.2275 0.2149 0.2149
0.6739 0.6739 0.6102 0.6102 0.1430 0.6846 0.6846 0.5141 0.5141 0.2888
0.4959 0.4959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.45014767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84218225
PAW double counting = 81571.98835185 -81175.23566457
entropy T*S EENTRO = 0.02815439
eigenvalues EBANDS = -5180.30293386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45834581 eV
energy without entropy = -845.48650020 energy(sigma->0) = -845.46773061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) : 0.1009269E-03 (-0.1305749E-04)
number of electron 560.0000275 magnetization
augmentation part 41.6525295 magnetization
Broyden mixing:
rms(total) = 0.97705E-02 rms(broyden)= 0.97701E-02
rms(prec ) = 0.10781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
12.8547 3.1567 1.7779 1.7779 1.8522 1.8522 2.2480 2.1429 0.9290 0.9290
1.4063 1.4063 1.6702 1.4412 1.3569 1.3569 0.8699 0.8699 1.0000 1.0000
0.9954 0.1758 0.1758 0.3708 0.3708 0.5555 0.5555 0.0782 0.0782 0.6957
0.6957 0.1966 0.1966 0.6798 0.6798 0.6335 0.6335 0.5610 0.5610 0.3824
0.3824 0.4490 0.4209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.40731241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84199669
PAW double counting = 81571.95461063 -81175.20232063
entropy T*S EENTRO = 0.02840521
eigenvalues EBANDS = -5180.34533618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45824488 eV
energy without entropy = -845.48665009 energy(sigma->0) = -845.46771329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.5711340E-04 (-0.1769611E-05)
number of electron 560.0000275 magnetization
augmentation part 41.6525822 magnetization
Broyden mixing:
rms(total) = 0.97641E-02 rms(broyden)= 0.97641E-02
rms(prec ) = 0.10807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
13.2587 3.1850 2.1463 2.1463 2.2324 2.0062 1.6590 1.6590 1.3302 1.3302
1.6999 1.4536 1.4536 1.4773 0.6053 0.6053 1.0387 1.0387 0.2388 0.7608
0.7608 1.0009 0.1613 0.1613 0.6000 0.6000 0.3717 0.3717 0.7745 0.7745
0.1609 0.1609 0.1817 0.1817 0.4101 0.4101 0.6706 0.6706 0.6271 0.6271
0.5955 0.5955 0.4879 0.4879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.43338119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84196573
PAW double counting = 81571.96230214 -81175.20984735
entropy T*S EENTRO = 0.02829267
eigenvalues EBANDS = -5180.31934581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45830199 eV
energy without entropy = -845.48659467 energy(sigma->0) = -845.46773289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.5061206E-04 (-0.3277681E-06)
number of electron 560.0000275 magnetization
augmentation part 41.6525997 magnetization
Broyden mixing:
rms(total) = 0.97981E-02 rms(broyden)= 0.97980E-02
rms(prec ) = 0.10815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0144
2.2069 2.9390 2.5372 2.5372 2.4979 2.2929 2.0339 1.5717 1.5717 1.7003
0.5566 1.2550 1.2550 1.2481 1.2481 1.0870 1.0870 0.5925 0.5925 0.7061
0.7061 0.7155 0.7155 0.8052 0.8052 0.4859 0.4859 0.1137 0.1137 0.2447
0.2447 0.0749 0.1584 0.6044 0.5707 0.5707 0.4604 0.4604 0.3609 0.3609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.38479593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84196982
PAW double counting = 81572.01305348 -81175.26071913
entropy T*S EENTRO = 0.02839337
eigenvalues EBANDS = -5180.36786480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45825138 eV
energy without entropy = -845.48664475 energy(sigma->0) = -845.46771584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.8604659E-04 (-0.4212189E-05)
number of electron 560.0000275 magnetization
augmentation part 41.6522919 magnetization
Broyden mixing:
rms(total) = 0.99576E-02 rms(broyden)= 0.99569E-02
rms(prec ) = 0.11028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0329
3.9817 2.9701 2.4388 2.4388 2.4963 2.2994 1.5243 1.5243 1.9794 1.8660
1.2028 1.2028 1.1601 1.1601 1.0386 1.0386 1.0278 0.5764 0.5764 0.4677
0.4677 0.6737 0.6737 0.6680 0.6680 0.0967 0.0967 0.4996 0.4996 0.0052
0.2817 0.2817 0.1067 0.6867 0.6867 0.5857 0.5857 0.3405 0.3405 0.5660
0.5660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.37960970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84608160
PAW double counting = 81570.89278524 -81174.13946121
entropy T*S EENTRO = 0.02818557
eigenvalues EBANDS = -5180.37803073
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45833743 eV
energy without entropy = -845.48652300 energy(sigma->0) = -845.46773262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1140819E-03 (-0.1150051E-05)
number of electron 560.0000275 magnetization
augmentation part 41.6522429 magnetization
Broyden mixing:
rms(total) = 0.97530E-02 rms(broyden)= 0.97530E-02
rms(prec ) = 0.10766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0493
4.6592 2.9647 2.4203 2.4203 2.4885 2.3053 1.5170 1.5170 1.9974 1.8641
1.2187 1.2187 0.3059 1.0626 1.0626 1.0989 1.0989 0.7659 0.7659 0.5775
0.5775 0.9981 0.6852 0.6852 0.5359 0.5359 0.7490 0.7490 0.1256 0.1256
0.2178 0.2178 0.1272 0.2106 0.5059 0.5059 0.6752 0.6752 0.3421 0.3421
0.5768 0.5768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.33624917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84617515
PAW double counting = 81570.52697932 -81173.77394600
entropy T*S EENTRO = 0.02840401
eigenvalues EBANDS = -5180.42129846
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45822335 eV
energy without entropy = -845.48662736 energy(sigma->0) = -845.46769135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) : 0.1737532E-03 (-0.3426982E-05)
number of electron 560.0000275 magnetization
augmentation part 41.6523243 magnetization
Broyden mixing:
rms(total) = 0.89444E-02 rms(broyden)= 0.89441E-02
rms(prec ) = 0.98631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0904
5.8953 2.9914 2.1943 2.1943 2.4896 2.3198 1.6070 1.6070 1.8277 1.8277
1.1247 1.1247 1.3783 1.3783 1.3282 1.2189 1.2189 0.2971 0.5742 0.5742
1.0542 0.8023 0.8023 0.6913 0.6913 0.5330 0.5330 0.1232 0.1232 0.2197
0.2197 0.7392 0.7392 0.1691 0.1691 0.5272 0.5272 0.6256 0.6256 0.3158
0.5353 0.5353 0.4137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.25491729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84564729
PAW double counting = 81570.90868887 -81174.15580329
entropy T*S EENTRO = 0.02879803
eigenvalues EBANDS = -5180.50217502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45804959 eV
energy without entropy = -845.48684762 energy(sigma->0) = -845.46764894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.5278734E-03 (-0.3722893E-04)
number of electron 560.0000275 magnetization
augmentation part 41.6522429 magnetization
Broyden mixing:
rms(total) = 0.73215E-02 rms(broyden)= 0.73169E-02
rms(prec ) = 0.80618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
6.7220 2.9943 2.5035 2.1975 2.1975 2.3367 2.0149 1.5847 1.5847 1.8495
1.5081 1.5081 1.1534 1.1534 1.2072 1.2072 1.2314 0.2365 0.6295 0.6295
1.0517 0.1207 0.1207 0.7865 0.7865 0.6906 0.6906 0.5349 0.5349 0.2096
0.2096 0.1716 0.1716 0.6003 0.6003 0.6546 0.6546 0.6257 0.6257 0.6172
0.5474 0.5474 0.3161 0.4124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78010.95999599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84778617
PAW double counting = 81571.54916008 -81174.79680301
entropy T*S EENTRO = 0.03098258
eigenvalues EBANDS = -5180.80036336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45752172 eV
energy without entropy = -845.48850430 energy(sigma->0) = -845.46784925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1553570E-04 (-0.7647291E-04)
number of electron 560.0000275 magnetization
augmentation part 41.6515777 magnetization
Broyden mixing:
rms(total) = 0.54295E-02 rms(broyden)= 0.54272E-02
rms(prec ) = 0.61035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9812
2.6893 2.6893 2.5473 2.3215 2.1321 0.9353 0.9353 1.8928 1.4185 1.4185
1.5977 1.5977 1.1725 1.1725 1.1643 1.1185 1.1185 0.4820 0.4820 0.6887
0.6887 0.8864 0.8864 0.7237 0.7237 0.8791 0.0777 0.0777 0.1883 0.1883
0.2268 0.2268 0.4736 0.4736 0.7348 0.2576 0.3495 0.6283 0.4554 0.5261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78010.87314029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84991705
PAW double counting = 81571.60107846 -81174.84858844
entropy T*S EENTRO = 0.03153843
eigenvalues EBANDS = -5180.89002321
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45750619 eV
energy without entropy = -845.48904462 energy(sigma->0) = -845.46801900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.9313103E-04 (-0.5912093E-05)
number of electron 560.0000275 magnetization
augmentation part 41.6516230 magnetization
Broyden mixing:
rms(total) = 0.49386E-02 rms(broyden)= 0.49375E-02
rms(prec ) = 0.55379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9786
2.6915 2.6915 2.5416 2.3739 0.9765 0.9765 2.1085 1.8913 1.5406 1.5406
1.5215 1.5215 1.1362 1.1362 1.1994 1.1114 1.1114 0.0705 0.0705 0.6889
0.6889 0.4681 0.4681 0.5374 0.5374 0.7092 0.7092 0.9238 0.9238 0.1391
0.1391 0.2761 0.2761 0.2666 0.6625 0.6625 0.3988 0.6868 0.6035 0.6035
0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78010.98725137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84910564
PAW double counting = 81572.43674464 -81175.68399245
entropy T*S EENTRO = 0.03083097
eigenvalues EBANDS = -5180.77474856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45759932 eV
energy without entropy = -845.48843029 energy(sigma->0) = -845.46787631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.2867009E-04 (-0.3477218E-05)
number of electron 560.0000275 magnetization
augmentation part 41.6517492 magnetization
Broyden mixing:
rms(total) = 0.52284E-02 rms(broyden)= 0.52282E-02
rms(prec ) = 0.58540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9692
1.3055 2.7096 2.7096 2.4916 2.3716 2.0987 1.6107 1.6107 1.9030 0.6015
1.4375 1.4375 1.1424 1.1424 1.2653 0.7445 0.7445 1.0984 1.0984 0.5010
0.5010 0.0812 0.0812 0.7111 0.7111 0.8821 0.8821 0.7261 0.7261 0.1413
0.1413 0.4946 0.4946 0.2729 0.2729 0.2668 0.6621 0.6621 0.3926 0.5450
0.5450 0.4898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.00198275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84883621
PAW double counting = 81572.58740484 -81175.83452168
entropy T*S EENTRO = 0.03067264
eigenvalues EBANDS = -5180.75974906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45762799 eV
energy without entropy = -845.48830062 energy(sigma->0) = -845.46785220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.2650211E-04 (-0.5110370E-06)
number of electron 560.0000275 magnetization
augmentation part 41.6517570 magnetization
Broyden mixing:
rms(total) = 0.52475E-02 rms(broyden)= 0.52475E-02
rms(prec ) = 0.58731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9875
2.7317 2.7317 2.5504 1.9055 1.9055 2.4088 0.9130 0.9130 2.0365 2.0365
1.0218 1.0218 1.3168 1.3168 1.2613 1.1432 1.1432 1.0853 1.0853 0.5382
0.5382 0.0722 0.0722 0.7239 0.7239 0.9170 0.9170 0.7522 0.7522 0.1434
0.1434 0.2544 0.2544 0.4106 0.4106 0.2669 0.6580 0.6580 0.6953 0.3952
0.5751 0.5751 0.4868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78010.98589955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84902468
PAW double counting = 81572.35525190 -81175.60244563
entropy T*S EENTRO = 0.03087483
eigenvalues EBANDS = -5180.77611952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45760148 eV
energy without entropy = -845.48847631 energy(sigma->0) = -845.46789309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.3309339E-04 (-0.2771575E-06)
number of electron 560.0000274 magnetization
augmentation part 41.6517619 magnetization
Broyden mixing:
rms(total) = 0.51823E-02 rms(broyden)= 0.51822E-02
rms(prec ) = 0.58043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9982
2.6498 2.6498 2.4332 2.4332 1.8897 1.8897 2.0890 2.0890 1.0731 1.0731
1.3518 1.3518 1.0950 1.0950 1.5310 1.4161 1.0597 1.0597 1.0870 1.0870
0.4942 0.4942 0.7038 0.7038 0.7870 0.7870 0.0701 0.0701 0.3860 0.3860
0.1448 0.1448 0.8441 0.3297 0.3297 0.6844 0.6844 0.6313 0.6313 0.6634
0.2657 0.5138 0.3828 0.3828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78010.98212282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84915560
PAW double counting = 81572.21698695 -81175.46422822
entropy T*S EENTRO = 0.03112922
eigenvalues EBANDS = -5180.78020093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45756839 eV
energy without entropy = -845.48869761 energy(sigma->0) = -845.46794480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.2114984E-04 (-0.9262226E-06)
number of electron 560.0000274 magnetization
augmentation part 41.6517526 magnetization
Broyden mixing:
rms(total) = 0.50352E-02 rms(broyden)= 0.50351E-02
rms(prec ) = 0.56467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9683
2.6307 2.6307 2.4607 2.2607 1.8721 1.8721 1.1959 1.1959 1.8491 1.6104
1.6104 1.2871 1.2871 1.1970 0.9148 0.9148 0.7151 0.7151 0.9435 0.9435
0.9402 0.7211 0.7211 0.5664 0.5664 0.4111 0.4111 0.2519 0.2519 0.0903
0.0903 0.1006 0.1006 0.1186 0.7873 0.6270 0.4989 0.4989 0.4226 0.4470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78010.98467607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84925645
PAW double counting = 81572.22639724 -81175.47363382
entropy T*S EENTRO = 0.03130240
eigenvalues EBANDS = -5180.77790526
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45754724 eV
energy without entropy = -845.48884964 energy(sigma->0) = -845.46798137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1386613E-04 (-0.3956737E-06)
number of electron 560.0000274 magnetization
augmentation part 41.6517662 magnetization
Broyden mixing:
rms(total) = 0.49219E-02 rms(broyden)= 0.49219E-02
rms(prec ) = 0.55303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9806
2.6856 2.6856 1.4018 1.4018 2.4487 2.1751 2.1751 1.7335 1.7335 1.5705
1.5705 1.2258 1.2258 1.2349 1.2349 1.2898 0.7414 0.7414 0.8247 0.8247
0.1202 0.9723 0.0974 0.0974 0.6219 0.6219 0.2159 0.2159 0.1446 0.1446
0.3875 0.3875 0.8068 0.5911 0.5911 0.3990 0.3990 0.6961 0.6961 0.5889
0.4829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.03195031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84874945
PAW double counting = 81571.75253926 -81174.99983458
entropy T*S EENTRO = 0.03119571
eigenvalues EBANDS = -5180.72997245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45756111 eV
energy without entropy = -845.48875682 energy(sigma->0) = -845.46795968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.2924743E-04 (-0.6363551E-07)
number of electron 560.0000274 magnetization
augmentation part 41.6517730 magnetization
Broyden mixing:
rms(total) = 0.50017E-02 rms(broyden)= 0.50016E-02
rms(prec ) = 0.56026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0006
2.0255 2.0255 2.6198 2.6198 2.5663 2.1190 2.1190 1.5769 1.5769 1.7334
1.7334 1.4598 1.1639 1.1639 1.2541 1.2541 0.7649 0.7649 0.8207 0.8207
0.9777 0.0818 0.1187 0.1187 0.2151 0.2151 0.6858 0.6858 0.4130 0.4130
0.1697 0.1697 0.4534 0.4534 0.8458 0.3455 0.3455 0.6977 0.6977 0.5673
0.5673 0.6037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.02926715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84847864
PAW double counting = 81572.13005694 -81175.37720488
entropy T*S EENTRO = 0.03097142
eigenvalues EBANDS = -5180.73233713
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45759035 eV
energy without entropy = -845.48856178 energy(sigma->0) = -845.46791416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.4515813E-04 (-0.5895565E-06)
number of electron 560.0000275 magnetization
augmentation part 41.6517871 magnetization
Broyden mixing:
rms(total) = 0.51619E-02 rms(broyden)= 0.51618E-02
rms(prec ) = 0.57680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0165
2.3702 2.3702 2.6813 2.5697 2.5697 2.2044 2.2044 1.9925 1.8316 1.3925
1.3925 1.5647 1.2924 1.2924 1.1450 1.1450 0.7657 0.7657 0.8311 0.8311
0.1623 0.1623 0.5255 0.5255 0.0296 0.1944 0.1944 0.1566 0.1566 0.3830
0.3830 0.6748 0.6748 0.9754 0.8366 0.8366 0.2914 0.4508 0.4508 0.6162
0.6162 0.6044 0.5974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.03910655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84801948
PAW double counting = 81572.23615153 -81175.48315117
entropy T*S EENTRO = 0.03064230
eigenvalues EBANDS = -5180.72190291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45763551 eV
energy without entropy = -845.48827781 energy(sigma->0) = -845.46784961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.2289337E-04 (-0.6770618E-06)
number of electron 560.0000274 magnetization
augmentation part 41.6518070 magnetization
Broyden mixing:
rms(total) = 0.52563E-02 rms(broyden)= 0.52563E-02
rms(prec ) = 0.58694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0049
2.0780 2.0780 2.7257 2.5709 2.5709 2.2031 2.2031 2.0796 1.8691 1.4500
1.4500 1.4995 0.4449 0.4449 1.2164 1.2164 1.2445 1.2445 0.7761 0.7761
0.5657 0.5657 0.8413 0.8413 0.0587 0.0587 0.2424 0.2424 0.1686 0.1686
0.3587 0.3587 0.6824 0.6824 0.9617 0.8389 0.8389 0.2924 0.5051 0.5051
0.5665 0.5665 0.6189 0.5443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.02792428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84826603
PAW double counting = 81572.26201735 -81175.50909055
entropy T*S EENTRO = 0.03081751
eigenvalues EBANDS = -5180.73341049
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45761262 eV
energy without entropy = -845.48843012 energy(sigma->0) = -845.46788512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.2548120E-05 (-0.1391615E-06)
number of electron 560.0000274 magnetization
augmentation part 41.6518070 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.95454082
-Hartree energ DENC = -78011.02921271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84827826
PAW double counting = 81572.42097879 -81175.66805484
entropy T*S EENTRO = 0.03083581
eigenvalues EBANDS = -5180.73214719
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45761007 eV
energy without entropy = -845.48844588 energy(sigma->0) = -845.46788867
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.1027 2 -90.1730 3 -89.9301 4 -89.9778 5 -89.8142
6 -90.1708 7 -90.1899 8 -89.9991 9 -90.1210 10 -89.9736
11 -89.9573 12 -90.1884 13 -90.1608 14 -90.0331 15 -90.2498
16 -90.1526 17 -90.8769 18 -89.9920 19 -90.1106 20 -90.1403
21 -90.1647 22 -90.0468 23 -90.0519 24 -90.4495 25 -89.9757
26 -90.3210 27 -90.1390 28 -90.9419 29 -90.5477 30 -90.3614
31 -90.8339 32 -75.5064 33 -76.0757 34 -76.0635 35 -75.7012
36 -76.5186 37 -75.8719 38 -76.0594 39 -75.5775 40 -76.0515
41 -75.9339 42 -76.0566 43 -75.3858 44 -76.0274 45 -76.0690
46 -76.0352 47 -76.4637 48 -75.5302 49 -75.7574 50 -76.0201
51 -75.8930 52 -76.5015 53 -76.0024 54 -76.0738 55 -75.9506
56 -76.0433 57 -76.0738 58 -76.0413 59 -76.0968 60 -75.9619
61 -75.9281 62 -76.2774 63 -75.5340 64 -76.2616 65 -76.0502
66 -76.6195 67 -76.5653 68 -76.1875 69 -76.0251 70 -76.3037
71 -76.0614 72 -76.0580 73 -76.0421 74 -76.2591 75 -76.1014
76 -76.3943 77 -76.1276 78 -75.9746 79 -75.5597 80 -75.8759
81 -76.0136 82 -76.2206 83 -76.5620 84 -76.0155 85 -76.0681
86 -76.6575 87 -76.0448 88 -76.2685 89 -76.0295 90 -76.1945
91 -76.0168 92 -75.6888 93 -76.0375 94 -76.9049 95 -75.7914
96 -76.0594 97 -76.0320 98 -76.1221 99 -75.8289 100 -75.6118
101 -76.0769 102 -38.9918 103 -40.7477 104 -39.0306 105 -40.7226
106 -39.0031 107 -40.7850 108 -39.0372 109 -40.7843 110 -40.0255
111 -40.0885 112 -40.2805 113 -39.9776 114 -39.9646 115 -40.1553
116 -40.1850 117 -39.8795
E-fermi : -2.0046 XC(G=0): -6.1375 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.0852 2.00000
2 -21.7049 2.00000
3 -21.6317 2.00000
4 -21.5299 2.00000
5 -21.4272 2.00000
6 -21.3985 2.00000
7 -21.3769 2.00000
8 -21.3661 2.00000
9 -21.3240 2.00000
10 -21.3142 2.00000
11 -21.2990 2.00000
12 -21.2231 2.00000
13 -21.1932 2.00000
14 -21.1599 2.00000
15 -20.9880 2.00000
16 -20.8948 2.00000
17 -20.8405 2.00000
18 -20.8342 2.00000
19 -20.8237 2.00000
20 -20.8095 2.00000
21 -20.8024 2.00000
22 -20.7852 2.00000
23 -20.7286 2.00000
24 -20.6314 2.00000
25 -20.5061 2.00000
26 -20.3909 2.00000
27 -20.3833 2.00000
28 -20.3624 2.00000
29 -20.3418 2.00000
30 -20.3326 2.00000
31 -20.3271 2.00000
32 -20.3004 2.00000
33 -20.2618 2.00000
34 -20.1633 2.00000
35 -20.1325 2.00000
36 -20.1219 2.00000
37 -20.0397 2.00000
38 -20.0033 2.00000
39 -19.9778 2.00000
40 -19.9136 2.00000
41 -19.8898 2.00000
42 -19.8668 2.00000
43 -19.8526 2.00000
44 -19.8148 2.00000
45 -19.8108 2.00000
46 -19.7853 2.00000
47 -19.7586 2.00000
48 -19.7525 2.00000
49 -19.7484 2.00000
50 -19.7355 2.00000
51 -19.7290 2.00000
52 -19.7244 2.00000
53 -19.7051 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57489.53840 57439.35770-68937.13013 -47.62583 346.57461 -103.30872
Hartree 67586.86581 67254.72586-56830.74975 8.86058 346.78463 -41.35068
E(xc) -2609.67245 -2608.01904 -2609.09889 0.74177 -0.09053 -0.25724
Local ************************117881.79209 58.49680 -701.13290 109.96923
n-local -804.43989 -798.20101 -782.13005 -11.01762 -1.75684 -2.24897
augment 336.79974 331.93941 328.83940 0.11095 0.55250 2.60336
Kinetic 10547.37876 10468.43966 10416.47488 -0.34228 6.67623 38.33580
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.0374133 -32.2311204 -48.4052525 9.2243704 -2.3923037 3.7427776
in kB -15.1520210 -23.2141949 -34.8634783 6.6437756 -1.7230367 2.6957043
external PRESSURE = -24.4098981 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.927E+02 -.803E+02 0.395E+02 0.647E-12 -.682E-12 0.909E-12 0.927E+02 0.804E+02 -.415E+02 0.356E-01 -.481E-01 0.197E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.005687 0.121872 0.208446
3.60745 1.20693 7.19747 -0.074127 -0.051910 0.064025
2.95094 0.86009 14.26386 0.146875 0.110926 -0.030174
0.94443 3.87244 3.50819 -0.013624 -0.034211 0.106084
0.87618 3.72096 10.83849 0.092977 0.454134 -0.256852
3.39064 3.61268 5.35788 -0.004095 0.013784 0.052487
3.34731 3.40216 12.59608 -0.006640 0.142767 0.183882
1.22142 6.14950 8.95038 -0.113300 -0.221960 0.336258
3.66488 6.08197 7.18600 -0.023289 0.002845 0.174731
3.15100 5.81697 14.47234 -0.368464 -0.405114 -1.251237
1.07195 8.73013 3.43572 -0.000348 0.001363 0.100857
0.82611 8.53496 10.86184 0.321082 -0.151734 0.030679
3.47007 8.49364 5.35472 -0.005037 -0.040702 0.046905
3.34059 8.18006 12.63000 -0.032170 0.028455 -0.036208
6.05402 1.68671 9.06180 0.019977 -0.024170 -0.085541
8.43817 0.96283 7.22206 0.085412 -0.010017 0.027130
7.92754 1.18716 14.45043 -0.215665 0.022944 0.030073
5.77992 3.59475 3.48153 0.050440 -0.014626 0.120604
5.81259 4.13731 10.80144 -0.320805 0.791416 -0.148787
8.21829 3.38571 5.37797 0.025917 0.036244 0.051373
8.13453 3.44236 12.56038 0.085527 0.014145 -0.051016
6.12592 6.61369 9.02469 -0.058101 -0.065290 0.224628
8.50051 5.89070 7.14882 0.073661 0.037404 0.152433
7.91738 6.38143 15.27035 -0.407437 0.026885 0.081560
5.85112 8.47203 3.45956 0.036850 0.004559 0.133405
5.71534 9.01134 10.85393 0.362376 -0.644360 0.628756
8.31669 8.28469 5.30648 0.000829 0.002486 0.023648
8.16619 8.34257 12.76645 -0.023231 -0.072093 0.039490
9.39800 3.77492 15.24791 0.037507 0.029963 -0.082643
5.28968 2.14486 15.26534 -0.146319 0.438460 -0.006800
5.60747 5.04646 16.77906 -0.090415 -0.368470 -0.810127
0.66226 0.16681 2.42295 -0.007402 -0.004585 -0.025576
0.75887 0.29854 10.27441 -0.115678 0.010205 -0.105992
2.90234 2.36454 6.28998 0.001733 0.040709 -0.031597
2.95189 1.82917 12.94176 -0.028141 0.079079 0.097241
1.46938 2.63659 2.52250 0.012265 0.024195 -0.038461
1.48663 2.71351 9.72389 -0.033628 -0.194515 -0.152753
4.03951 4.78911 6.27773 0.019076 -0.105955 -0.073093
3.48374 4.30938 13.97952 -0.019848 -0.253079 -0.198438
4.49760 3.02877 4.31449 0.056139 -0.018149 -0.055666
4.33448 3.67200 11.26242 -0.477176 -0.625052 1.392847
2.13493 4.26225 4.55615 -0.068647 0.023013 -0.046412
1.90600 3.96504 12.04131 0.017602 0.015363 0.005839
2.56977 0.70314 8.34894 0.055872 -0.008230 -0.083991
1.47040 0.70171 14.93096 0.003323 -0.007954 0.008878
0.10127 1.42851 7.87645 -0.068589 0.014711 -0.093469
8.73556 2.24868 15.41960 -0.011639 -0.006884 0.060269
0.45962 5.08884 2.57202 -0.004100 0.006296 -0.022390
0.65559 5.15467 10.10537 -0.248921 0.182934 -0.482247
2.96912 7.25033 6.28584 -0.015756 0.081269 -0.074035
3.67491 6.70240 13.20062 0.078864 0.240193 0.009368
1.58035 7.44972 2.50044 0.009984 -0.020269 -0.034339
1.36834 7.60243 9.65692 -0.026870 0.104019 -0.013960
4.07443 9.68731 6.28742 0.019472 -0.063097 -0.044486
3.64983 9.19577 13.85843 -0.045865 0.016097 0.030363
4.60886 7.90561 4.34981 0.044398 0.005413 -0.039710
4.25067 8.49844 11.33230 0.287034 0.044066 -0.265863
2.24022 9.12930 4.50392 -0.053416 0.024525 -0.042066
1.79239 8.43003 12.17364 0.002694 -0.051665 -0.014898
2.66471 5.64461 8.39878 0.085454 0.028246 -0.130869
0.24468 6.27738 7.66230 -0.041492 0.061444 -0.134966
9.02066 5.26076 15.90264 -0.391399 0.058485 -0.024466
5.40179 9.64412 2.45033 0.006723 -0.006886 -0.037778
5.57307 0.80063 10.34514 0.086808 -0.045068 0.189739
7.93010 1.91788 6.01076 -0.030549 0.054761 -0.025439
7.63532 1.95096 13.02475 0.010928 0.030662 0.021767
6.30340 2.32626 2.53849 -0.012812 0.008900 -0.035023
6.38445 3.18246 9.61212 0.080271 -0.094123 0.110697
8.53081 4.35370 6.64493 -0.014364 -0.119184 -0.102088
8.96269 4.17862 13.72705 -0.036248 0.010716 0.062208
9.46665 3.22759 4.35691 0.086172 -0.021056 -0.066533
9.18737 3.20005 11.41404 1.131874 -0.306191 -1.794580
6.94432 3.96806 4.55966 -0.077963 0.017150 -0.054105
6.84807 4.25128 12.05072 0.041918 0.023904 0.053425
7.35881 0.96868 8.43178 -0.060751 0.015932 0.014827
6.50317 0.95194 15.25341 -0.236539 0.531056 0.149375
4.91743 1.83061 7.91856 0.036323 0.003768 0.015003
3.83336 1.44286 15.51936 0.277352 0.162794 0.064659
5.36508 4.78358 2.47861 -0.007780 0.016921 -0.062404
5.69316 5.66081 10.26478 -0.174518 0.101420 -0.391023
8.01512 6.79763 5.89224 -0.034485 0.069274 -0.061781
8.11676 6.99698 13.72259 -0.150070 -0.155715 0.277755
6.34351 7.18914 2.52059 0.010411 -0.000201 -0.038371
6.28342 8.11344 9.62901 -0.009041 0.089605 -0.120825
8.63301 9.22321 6.59846 0.005353 -0.058615 -0.049541
8.63553 9.53463 13.90511 -0.023060 -0.003130 0.014292
9.56397 8.15141 4.28599 0.095023 -0.018795 -0.053009
9.09184 8.09275 11.38789 -0.712751 0.327495 1.692114
7.04670 8.88143 4.49138 -0.093224 0.044423 -0.070941
6.72504 8.84168 12.16176 0.028401 0.002981 0.046605
7.52852 6.07982 8.43060 0.003697 -0.014931 -0.072305
6.43982 5.64076 15.37984 -0.025287 0.522805 1.072631
5.03364 6.65883 7.83177 -0.030361 0.016643 -0.110430
3.92790 5.98172 15.89795 0.898971 -0.178300 1.149943
5.42798 3.40940 16.27932 -0.564490 0.533856 0.212350
5.27794 2.63251 13.67172 -0.014474 -0.001980 0.229236
8.08964 7.60004 16.37362 -0.094410 -0.114675 -0.086647
1.18174 3.56564 15.76438 -0.038866 0.013771 0.022647
1.61279 6.29851 14.66354 -0.104375 0.166216 0.139235
6.74221 4.69768 17.91673 0.198359 -0.268989 0.682582
4.58146 5.94067 18.03742 0.806394 -1.005233 -1.385328
0.96997 1.11061 2.51920 0.000715 -0.021841 -0.001684
1.91101 2.92067 1.70578 0.006029 -0.015997 0.015842
0.89969 5.98315 2.57297 0.005477 -0.000744 0.005243
2.01151 7.69841 1.66639 -0.002110 -0.009850 0.032532
5.73694 0.83651 2.53741 0.004043 -0.015679 -0.016450
6.67964 2.59178 1.68331 0.003476 -0.011192 0.017842
5.73957 5.70577 2.54378 0.013652 0.010958 0.004819
6.73312 7.44186 1.66745 0.009007 -0.015825 0.026905
5.99062 2.22580 13.12629 -0.114558 -0.007030 0.094687
0.79254 0.14602 14.50101 -0.069191 -0.032115 -0.026323
7.48518 8.35872 16.28274 0.070069 -0.058574 -0.004764
1.44503 2.62177 15.80213 0.000840 0.025378 -0.031449
1.13512 5.98414 15.45006 -0.188074 -0.003837 0.110150
7.59956 5.11410 18.00244 0.491314 0.375312 -0.158052
4.92333 5.86401 18.94364 0.187626 -0.065611 -0.100925
3.72788 6.38676 16.83014 -0.154264 -0.382163 -1.004445
-----------------------------------------------------------------------------------
total drift: 0.049802 0.007270 0.053168
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.4576100711 eV
energy without entropy= -845.4884458800 energy(sigma->0) = -845.46788867
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.622 0.992 0.527 2.141
6 0.619 0.975 0.509 2.103
7 0.600 0.907 0.454 1.962
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.627 0.988 0.508 2.123
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.974 0.508 2.102
14 0.625 0.991 0.520 2.136
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.473 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.520 2.132
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.988 0.524 2.133
24 0.615 0.913 0.437 1.965
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.503 2.084
27 0.617 0.980 0.518 2.116
28 0.600 0.894 0.435 1.929
29 0.623 0.954 0.472 2.049
30 0.617 0.939 0.463 2.020
31 0.585 0.814 0.370 1.769
32 1.238 2.974 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.975 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.234 2.990 0.006 4.230
40 1.235 2.990 0.006 4.231
41 1.235 2.973 0.005 4.213
42 1.234 2.992 0.005 4.231
43 1.236 3.003 0.006 4.245
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.203
48 1.239 2.973 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.988 0.006 4.232
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.240
58 1.234 2.993 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.943 0.006 4.191
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.998 0.006 4.237
66 1.243 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.996 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.234
74 1.237 2.999 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.242 2.938 0.006 4.186
77 1.231 3.005 0.005 4.241
78 1.243 2.968 0.007 4.218
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.962 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 2.999 0.005 4.237
86 1.234 2.949 0.005 4.188
87 1.229 3.010 0.004 4.243
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.244 2.928 0.006 4.177
93 1.231 3.007 0.005 4.243
94 1.232 2.983 0.007 4.222
95 1.226 2.964 0.004 4.194
96 1.244 2.975 0.010 4.230
97 1.244 2.947 0.011 4.202
98 1.245 2.956 0.011 4.212
99 1.245 2.966 0.011 4.221
100 1.240 2.976 0.010 4.226
101 1.246 2.909 0.009 4.164
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.156 0.006 0.000 0.163
116 0.154 0.006 0.000 0.160
117 0.126 0.005 0.000 0.131
--------------------------------------------------
tot 108.04 238.96 15.93 362.93
total amount of memory used by VASP MPI-rank0 426133. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12067. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1229.797
User time (sec): 908.898
System time (sec): 320.899
Elapsed time (sec): 1231.516
Maximum memory used (kb): 958904.
Average memory used (kb): N/A
Minor page faults: 470127
Major page faults: 0
Voluntary context switches: 50201