iterations/neb0_image08_iter17_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 01:00:04
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 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.538- 43 1.64 39 1.65 35 1.66 41 1.68
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.320 0.599 0.616- 94 1.61 39 1.62 99 1.63 51 1.63
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.840 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.656 0.653- 97 1.65 92 1.66 82 1.67 62 1.69
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.544 0.218 0.653- 95 1.63 78 1.63 96 1.66 76 1.69
31 0.601 0.500 0.721- 101 1.61 95 1.68 100 1.68 92 1.70
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.188 0.553- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.355 0.443 0.596- 10 1.62 7 1.65
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.68
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.688 0.562- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.943 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.867 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.931 0.544 0.678- 29 1.67 24 1.69
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.651- 17 1.65 30 1.69
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.827 0.719 0.586- 28 1.65 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.593- 17 1.66 28 1.71
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.68
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.574 0.661- 24 1.66 31 1.70
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.399 0.618 0.676- 117 1.03 10 1.61
95 0.562 0.341 0.699- 30 1.63 31 1.68
96 0.544 0.275 0.586- 110 0.98 30 1.66
97 0.831 0.782 0.699- 112 0.97 24 1.65
98 0.121 0.365 0.672- 113 0.98 29 1.63
99 0.161 0.649 0.623- 114 0.98 10 1.63
100 0.734 0.449 0.762- 115 0.98 31 1.68
101 0.508 0.583 0.766- 116 1.02 31 1.61
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.614 0.231 0.562- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.111 0.616 0.656- 99 0.98
115 0.812 0.511 0.768- 100 0.98
116 0.536 0.572 0.808- 101 1.02
117 0.369 0.680 0.709- 94 1.03
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)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.303773330 0.089103670 0.609187730
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341477000 0.350594390 0.537660420
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.320023430 0.598780130 0.616223710
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340758010 0.840078640 0.538979410
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.813045060 0.122098370 0.616705300
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832773650 0.353549110 0.536187940
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.814794220 0.656097810 0.652565600
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.836036790 0.856402870 0.545111490
0.964329080 0.388349090 0.650644540
0.544295800 0.217756430 0.652667760
0.600811370 0.500251400 0.721003140
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305759420 0.188188300 0.552701250
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355295660 0.443144860 0.596393200
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193188620 0.406345140 0.514249150
0.261885800 0.073200270 0.356510000
0.151033560 0.074149030 0.637055810
0.008559350 0.147641230 0.336342060
0.896099730 0.231254590 0.657814650
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375426040 0.687515350 0.561675720
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372922990 0.943444750 0.591943810
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181990400 0.866936880 0.519674230
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.931349030 0.543563910 0.677732780
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.782124810 0.200075970 0.555840290
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916455210 0.429695340 0.586116070
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700977920 0.436849860 0.514513440
0.753356380 0.100451130 0.360046030
0.667843060 0.096389570 0.651361560
0.502812360 0.188906410 0.338139770
0.394144700 0.147720420 0.663008450
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.827265830 0.718735870 0.586293520
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885667350 0.978594640 0.593433700
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688468880 0.908220310 0.519263440
0.770772090 0.624976230 0.359995680
0.667055340 0.573897040 0.661062480
0.514737690 0.684396840 0.334435130
0.398872460 0.618489010 0.676052970
0.561783870 0.341296530 0.698897270
0.543633420 0.274697250 0.586094900
0.831081480 0.781586080 0.699251950
0.121145980 0.365279920 0.672336020
0.161431150 0.648891860 0.623094310
0.733770100 0.449033320 0.761698980
0.508381390 0.583471360 0.766332940
0.097708310 0.115016470 0.107670390
0.194281350 0.300771950 0.072949800
0.090496510 0.615055630 0.109965350
0.204595300 0.791082100 0.071268450
0.586913040 0.086887250 0.108447700
0.683656500 0.267020260 0.071990670
0.587183350 0.586589550 0.108719710
0.689145210 0.764754320 0.071313980
0.614274340 0.231231280 0.562118550
0.081476900 0.017134050 0.618620160
0.769288140 0.859482410 0.695260970
0.146769730 0.267914120 0.673348050
0.110606900 0.616150490 0.656296500
0.812129940 0.510544680 0.767675570
0.535579310 0.572236310 0.807990340
0.368862000 0.680100070 0.709292610
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)
0.12270821 0.13100301 0.38622428
0.36837736 0.12490156 0.30736002
0.30377333 0.08910367 0.60918773
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34147700 0.35059439 0.53766042
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.32002343 0.59878013 0.61622371
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34075801 0.84007864 0.53897941
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81304506 0.12209837 0.61670530
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83277365 0.35354911 0.53618794
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81479422 0.65609781 0.65256560
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83603679 0.85640287 0.54511149
0.96432908 0.38834909 0.65064454
0.54429580 0.21775643 0.65266776
0.60081137 0.50025140 0.72100314
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30575942 0.18818830 0.55270125
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35529566 0.44314486 0.59639320
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19318862 0.40634514 0.51424915
0.26188580 0.07320027 0.35651000
0.15103356 0.07414903 0.63705581
0.00855935 0.14764123 0.33634206
0.89609973 0.23125459 0.65781465
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37542604 0.68751535 0.56167572
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37292299 0.94344475 0.59194381
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18199040 0.86693688 0.51967423
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93134903 0.54356391 0.67773278
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78212481 0.20007597 0.55584029
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91645521 0.42969534 0.58611607
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70097792 0.43684986 0.51451344
0.75335638 0.10045113 0.36004603
0.66784306 0.09638957 0.65136156
0.50281236 0.18890641 0.33813977
0.39414470 0.14772042 0.66300845
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82726583 0.71873587 0.58629352
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88566735 0.97859464 0.59343370
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68846888 0.90822031 0.51926344
0.77077209 0.62497623 0.35999568
0.66705534 0.57389704 0.66106248
0.51473769 0.68439684 0.33443513
0.39887246 0.61848901 0.67605297
0.56178387 0.34129653 0.69889727
0.54363342 0.27469725 0.58609490
0.83108148 0.78158608 0.69925195
0.12114598 0.36527992 0.67233602
0.16143115 0.64889186 0.62309431
0.73377010 0.44903332 0.76169898
0.50838139 0.58347136 0.76633294
0.09770831 0.11501647 0.10767039
0.19428135 0.30077195 0.07294980
0.09049651 0.61505563 0.10996535
0.20459530 0.79108210 0.07126845
0.58691304 0.08688725 0.10844770
0.68365650 0.26702026 0.07199067
0.58718335 0.58658955 0.10871971
0.68914521 0.76475432 0.07131398
0.61427434 0.23123128 0.56211855
0.08147690 0.01713405 0.61862016
0.76928814 0.85948241 0.69526097
0.14676973 0.26791412 0.67334805
0.11060690 0.61615049 0.65629650
0.81212994 0.51054468 0.76767557
0.53557931 0.57223631 0.80799034
0.36886200 0.68010007 0.70929261
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96006453 0.86825467 14.27185520
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32746116 3.41630393 12.59613627
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.11841071 5.83470520 14.43669189
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.32045509 8.18599509 12.62703714
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.92257124 1.18976559 14.44797442
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11481293 3.44509566 12.56163948
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.93961561 6.39322701 15.28809806
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14661001 8.34506361 12.77069755
9.39673114 3.78419780 15.24309208
5.30379245 2.12188834 15.29049143
5.85449825 4.87460972 16.89143084
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97941763 1.83376702 12.94850802
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46211461 4.31814532 13.97210904
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88249173 3.95955707 12.04766453
2.55189904 0.71328685 8.35220220
1.47171934 0.72253188 14.92473966
0.08340505 1.43866339 7.87971415
8.73188252 2.25341873 15.41107112
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65827147 6.69936958 13.15875903
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63388095 9.19322755 13.86787016
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77337269 8.44771038 12.17476156
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.07536298 5.29666068 15.87770670
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.62127443 1.94960428 13.02204845
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93023283 4.18708890 13.73133973
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.83055317 4.25680483 12.05385623
7.34094564 0.97882796 8.43504318
6.50767649 0.93925081 15.25989019
4.89956454 1.84076451 7.92183033
3.84067208 1.43943504 15.53274980
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.06114297 7.00359231 13.73549697
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.63022607 9.53573932 13.90277482
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70866108 8.84998933 12.16513771
7.51064989 6.08996838 8.43386359
6.50000069 5.59223640 15.48716024
5.01576877 6.66898182 7.83503921
3.88674089 6.02675483 15.83835264
5.47420180 3.32570260 16.37354159
5.29733801 2.67673791 13.73084377
8.09832389 7.61602487 16.38185092
1.18048520 3.55940443 15.75127313
1.57303678 6.32300993 14.59765410
7.15009066 4.37552436 17.84483996
4.95383095 5.68553164 17.95340289
0.95210104 1.12075729 2.52246744
1.89313964 2.93081813 1.70904457
0.88182695 5.99329888 2.57623303
1.99364207 7.70855713 1.66965444
5.71906847 0.84665717 2.54067801
6.66176771 2.60193086 1.68657438
5.72170246 5.71591628 2.54705058
6.71525145 7.45201082 1.67072110
5.98568574 2.25319159 13.16913351
0.79393699 0.16695967 14.49283515
7.49618981 8.37507164 16.28835152
1.43017122 2.61064092 15.77498264
1.07778903 6.00396754 15.37550439
7.91365402 4.97491074 17.98485760
5.21885618 5.57605372 18.92933913
3.59430936 6.62711271 16.61708029
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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 1347
Maximum index for augmentation-charges 1355 (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) : 0.4232148E+04 (-0.2385509E+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 = 46101.98892796
-Hartree energ DENC = -76218.89692847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.49319254
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01832338
eigenvalues EBANDS = -1923.51546601
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.14796581 eV
energy without entropy = 4232.12964243 energy(sigma->0) = 4232.14185801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4659723E+04 (-0.4560886E+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 = 46101.98892796
-Hartree energ DENC = -76218.89692847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.49319254
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01290711
eigenvalues EBANDS = -6583.23286859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.57485305 eV
energy without entropy = -427.58776015 energy(sigma->0) = -427.57915541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147320E+03 (-0.5124739E+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 = 46101.98892796
-Hartree energ DENC = -76218.89692847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.49319254
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02984134
eigenvalues EBANDS = -7097.98177332
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.30682354 eV
energy without entropy = -942.33666488 energy(sigma->0) = -942.31677066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1230476E+02 (-0.1225877E+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 = 46101.98892796
-Hartree energ DENC = -76218.89692847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.49319254
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03112040
eigenvalues EBANDS = -7110.28781494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.61158611 eV
energy without entropy = -954.64270651 energy(sigma->0) = -954.62195957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.3984922E+00 (-0.3979328E+00)
number of electron 560.0000558 magnetization
augmentation part 51.8560494 magnetization
Broyden mixing:
rms(total) = 0.81054E+01 rms(broyden)= 0.80998E+01
rms(prec ) = 0.84179E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -76218.89692847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.49319254
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03061376
eigenvalues EBANDS = -7110.68580051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.01007832 eV
energy without entropy = -955.04069207 energy(sigma->0) = -955.02028290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079275E+03 (-0.4704343E+02)
number of electron 560.0000473 magnetization
augmentation part 42.2104615 magnetization
Broyden mixing:
rms(total) = 0.37512E+01 rms(broyden)= 0.37489E+01
rms(prec ) = 0.37845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
1.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -77540.75949559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.21834900
PAW double counting = 45809.46886397 -45412.77907845
entropy T*S EENTRO = 0.02286693
eigenvalues EBANDS = -5740.96020843
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08260363 eV
energy without entropy = -847.10547056 energy(sigma->0) = -847.09022594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.5011300E+00 (-0.1450711E+01)
number of electron 560.0000469 magnetization
augmentation part 41.5346330 magnetization
Broyden mixing:
rms(total) = 0.14585E+01 rms(broyden)= 0.14583E+01
rms(prec ) = 0.14874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.2762 1.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -77760.25398029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.21245859
PAW double counting = 65292.34752004 -64895.30573989
entropy T*S EENTRO = 0.01530320
eigenvalues EBANDS = -5532.30313422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58147362 eV
energy without entropy = -846.59677682 energy(sigma->0) = -846.58657469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3776001E+00 (-0.9556823E-01)
number of electron 560.0000472 magnetization
augmentation part 41.7460272 magnetization
Broyden mixing:
rms(total) = 0.59728E+00 rms(broyden)= 0.59727E+00
rms(prec ) = 0.61590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5631
1.0862 1.0862 2.5169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -77869.03225523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.14666319
PAW double counting = 75207.49518688 -74810.49430654
entropy T*S EENTRO = 0.01431385
eigenvalues EBANDS = -5427.03957467
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20387357 eV
energy without entropy = -846.21818742 energy(sigma->0) = -846.20864485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.8986842E-01 (-0.4320883E-01)
number of electron 560.0000471 magnetization
augmentation part 41.6719815 magnetization
Broyden mixing:
rms(total) = 0.88211E-01 rms(broyden)= 0.88165E-01
rms(prec ) = 0.10269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
2.5157 1.0365 1.0365 1.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78010.15596235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10413663
PAW double counting = 83109.17609718 -82712.73107170
entropy T*S EENTRO = 0.01687719
eigenvalues EBANDS = -5291.23018105
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11400515 eV
energy without entropy = -846.13088234 energy(sigma->0) = -846.11963088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1074827E-01 (-0.7013815E-02)
number of electron 560.0000471 magnetization
augmentation part 41.6306505 magnetization
Broyden mixing:
rms(total) = 0.61537E-01 rms(broyden)= 0.61466E-01
rms(prec ) = 0.75713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3711
2.5442 1.6332 1.0269 1.0269 0.6241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78039.65766183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.61492514
PAW double counting = 82583.52939514 -82187.04355504
entropy T*S EENTRO = 0.02646029
eigenvalues EBANDS = -5262.27891953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10325688 eV
energy without entropy = -846.12971717 energy(sigma->0) = -846.11207698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.1601096E-01 (-0.1237916E-02)
number of electron 560.0000471 magnetization
augmentation part 41.6444739 magnetization
Broyden mixing:
rms(total) = 0.49343E-01 rms(broyden)= 0.49249E-01
rms(prec ) = 0.64971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
2.5273 1.6761 1.0275 1.0275 0.7490 0.7490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78055.31988143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.72785815
PAW double counting = 82406.92196628 -82010.36191018
entropy T*S EENTRO = 0.04757150
eigenvalues EBANDS = -5246.80894919
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08724592 eV
energy without entropy = -846.13481743 energy(sigma->0) = -846.10310309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.5307495E-02 (-0.9841366E-03)
number of electron 560.0000471 magnetization
augmentation part 41.6403821 magnetization
Broyden mixing:
rms(total) = 0.92360E-01 rms(broyden)= 0.91791E-01
rms(prec ) = 0.10563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1423
2.5347 1.8428 1.0344 1.0344 0.6475 0.6475 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78064.76741203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.77704486
PAW double counting = 82307.37655847 -81910.80156308
entropy T*S EENTRO = 0.07763581
eigenvalues EBANDS = -5237.45030141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08193843 eV
energy without entropy = -846.15957424 energy(sigma->0) = -846.10781703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3687
total energy-change (2. order) : 0.9633680E-02 (-0.8468035E-03)
number of electron 560.0000471 magnetization
augmentation part 41.6425728 magnetization
Broyden mixing:
rms(total) = 0.53808E-01 rms(broyden)= 0.53289E-01
rms(prec ) = 0.69752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0258
2.5337 1.8416 1.0331 1.0331 0.6971 0.6971 0.2318 0.1390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78068.56066086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82144826
PAW double counting = 82238.76955573 -81842.17070598
entropy T*S EENTRO = 0.07964822
eigenvalues EBANDS = -5233.71768907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07230475 eV
energy without entropy = -846.15195297 energy(sigma->0) = -846.09885415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.1094681E-02 (-0.1749892E-03)
number of electron 560.0000471 magnetization
augmentation part 41.6424196 magnetization
Broyden mixing:
rms(total) = 0.47127E-01 rms(broyden)= 0.47120E-01
rms(prec ) = 0.62931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0338
2.5334 1.9734 1.0413 1.0413 0.7971 0.7971 0.4054 0.4657 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78068.58766175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82151506
PAW double counting = 82236.80567665 -81840.20781110
entropy T*S EENTRO = 0.07634067
eigenvalues EBANDS = -5233.68755791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07339943 eV
energy without entropy = -846.14974010 energy(sigma->0) = -846.09884632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.2003499E-02 (-0.9575727E-04)
number of electron 560.0000471 magnetization
augmentation part 41.6423473 magnetization
Broyden mixing:
rms(total) = 0.38323E-01 rms(broyden)= 0.38269E-01
rms(prec ) = 0.51163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
2.7008 2.4537 0.6159 1.1354 1.1354 1.0219 0.7936 0.7936 0.7343 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78075.33259444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86458061
PAW double counting = 82173.10013498 -81776.48221463
entropy T*S EENTRO = 0.07243232
eigenvalues EBANDS = -5226.99983372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07139593 eV
energy without entropy = -846.14382825 energy(sigma->0) = -846.09554004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) : 0.1149637E-02 (-0.2091214E-06)
number of electron 560.0000471 magnetization
augmentation part 41.6453532 magnetization
Broyden mixing:
rms(total) = 0.39117E-01 rms(broyden)= 0.38994E-01
rms(prec ) = 0.43989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
2.9509 2.5285 0.6271 1.1126 1.1126 1.0728 1.0728 0.9045 0.9045 0.6373
0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78099.73646497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.98264634
PAW double counting = 82038.14069217 -81641.45739672
entropy T*S EENTRO = 0.05386351
eigenvalues EBANDS = -5202.75968557
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07024629 eV
energy without entropy = -846.12410981 energy(sigma->0) = -846.08820080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.3275538E-02 (-0.6698432E-03)
number of electron 560.0000471 magnetization
augmentation part 41.6457660 magnetization
Broyden mixing:
rms(total) = 0.34202E-01 rms(broyden)= 0.34183E-01
rms(prec ) = 0.37775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1963
3.0477 2.5533 0.6307 1.3287 1.3287 1.0935 1.0935 0.8488 0.8488 0.6710
0.6710 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78112.20274064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03139113
PAW double counting = 82034.65329687 -81637.95876570
entropy T*S EENTRO = 0.04704489
eigenvalues EBANDS = -5190.34984733
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07352183 eV
energy without entropy = -846.12056672 energy(sigma->0) = -846.08920346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3732
total energy-change (2. order) :-0.4509667E-02 (-0.2444443E-03)
number of electron 560.0000471 magnetization
augmentation part 41.6443167 magnetization
Broyden mixing:
rms(total) = 0.34167E-01 rms(broyden)= 0.34133E-01
rms(prec ) = 0.37927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
3.3238 2.4608 0.6332 1.8888 1.4477 1.4477 1.1300 1.0121 1.0121 0.8307
0.8307 0.6715 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78119.71744872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05560515
PAW double counting = 82053.63608273 -81656.94593443
entropy T*S EENTRO = 0.04351712
eigenvalues EBANDS = -5182.85595230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07803150 eV
energy without entropy = -846.12154861 energy(sigma->0) = -846.09253720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) :-0.1270191E-01 (-0.5605103E-03)
number of electron 560.0000471 magnetization
augmentation part 41.6445157 magnetization
Broyden mixing:
rms(total) = 0.57723E-01 rms(broyden)= 0.57643E-01
rms(prec ) = 0.64465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2947
3.4079 2.4878 0.6338 1.7659 1.7659 1.8111 1.1349 1.0200 1.0200 0.8160
0.8160 0.6847 0.5219 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78129.59772988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07016085
PAW double counting = 82108.85389027 -81712.16475238
entropy T*S EENTRO = 0.04127608
eigenvalues EBANDS = -5172.99967730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09073341 eV
energy without entropy = -846.13200949 energy(sigma->0) = -846.10449210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.7894934E-02 (-0.1521936E-02)
number of electron 560.0000471 magnetization
augmentation part 41.6449199 magnetization
Broyden mixing:
rms(total) = 0.67755E-01 rms(broyden)= 0.67751E-01
rms(prec ) = 0.75096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2204
3.4016 2.4864 1.9306 1.6853 1.6853 0.6336 1.1166 1.0031 1.0031 0.8154
0.8154 0.7123 0.5951 0.2395 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78131.68273761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06915935
PAW double counting = 82103.92386687 -81707.23607079
entropy T*S EENTRO = 0.03993299
eigenvalues EBANDS = -5170.91887811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09862834 eV
energy without entropy = -846.13856134 energy(sigma->0) = -846.11193934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.2910196E-03 (-0.7109124E-03)
number of electron 560.0000471 magnetization
augmentation part 41.6458474 magnetization
Broyden mixing:
rms(total) = 0.73317E-01 rms(broyden)= 0.73316E-01
rms(prec ) = 0.80447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
3.5115 2.4569 1.9258 1.7051 1.7051 0.6337 1.1560 0.9969 0.9969 0.8051
0.8051 0.7985 0.6409 0.2395 0.1865 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78131.61587276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06894964
PAW double counting = 82104.67094326 -81707.98316869
entropy T*S EENTRO = 0.04014288
eigenvalues EBANDS = -5170.98543060
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09833733 eV
energy without entropy = -846.13848021 energy(sigma->0) = -846.11171829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4173
total energy-change (2. order) :-0.2049724E-02 (-0.2504190E-04)
number of electron 560.0000471 magnetization
augmentation part 41.6458934 magnetization
Broyden mixing:
rms(total) = 0.76061E-01 rms(broyden)= 0.76060E-01
rms(prec ) = 0.83391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
3.7217 2.3133 2.3133 1.5396 1.5396 0.6339 0.5488 0.5488 1.1076 0.9930
0.9930 0.8173 0.8173 0.7450 0.5588 0.5588 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78132.30527717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07046674
PAW double counting = 82102.91960423 -81706.23225628
entropy T*S EENTRO = 0.04002291
eigenvalues EBANDS = -5170.29904643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10038705 eV
energy without entropy = -846.14040996 energy(sigma->0) = -846.11372802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1496852E-02 (-0.1109794E-03)
number of electron 560.0000471 magnetization
augmentation part 41.6464422 magnetization
Broyden mixing:
rms(total) = 0.82146E-01 rms(broyden)= 0.82145E-01
rms(prec ) = 0.89331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
3.7336 2.3141 2.3141 1.5313 1.5313 0.6340 0.7134 0.7134 0.8196 0.8196
1.0960 0.9934 0.9934 0.7879 0.6202 0.2395 0.3708 0.3708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78133.30656066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07228891
PAW double counting = 82098.35415127 -81701.66681709
entropy T*S EENTRO = 0.04014805
eigenvalues EBANDS = -5169.30119333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10188390 eV
energy without entropy = -846.14203196 energy(sigma->0) = -846.11526659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.4708232E-03 (-0.1339392E-03)
number of electron 560.0000471 magnetization
augmentation part 41.6471437 magnetization
Broyden mixing:
rms(total) = 0.91159E-01 rms(broyden)= 0.91159E-01
rms(prec ) = 0.97819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
3.9089 2.3616 2.3616 1.6732 1.6732 1.5642 1.5642 0.6341 1.0748 1.0748
0.7895 0.7895 0.8827 0.8827 0.8450 0.6736 0.2395 0.5577 0.5577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78133.25289040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06630485
PAW double counting = 82080.93987584 -81684.25128103
entropy T*S EENTRO = 0.04102711
eigenvalues EBANDS = -5169.35054838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10141308 eV
energy without entropy = -846.14244018 energy(sigma->0) = -846.11508878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1464793E-01 (-0.2763521E-02)
number of electron 560.0000472 magnetization
augmentation part 41.6510228 magnetization
Broyden mixing:
rms(total) = 0.14506E+00 rms(broyden)= 0.14505E+00
rms(prec ) = 0.15128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3220
4.1662 2.2830 2.2830 2.5132 2.5132 0.6341 1.3747 1.3747 1.1062 1.1062
0.6208 0.6208 0.9448 0.8602 0.8602 0.7515 0.7515 0.7747 0.6610 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78134.65924631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03808263
PAW double counting = 82018.22024266 -81621.53001512
entropy T*S EENTRO = 0.04251957
eigenvalues EBANDS = -5167.93374339
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11606101 eV
energy without entropy = -846.15858058 energy(sigma->0) = -846.13023420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.5797144E-02 (-0.3508986E-03)
number of electron 560.0000472 magnetization
augmentation part 41.6519291 magnetization
Broyden mixing:
rms(total) = 0.15922E+00 rms(broyden)= 0.15922E+00
rms(prec ) = 0.16536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
4.2343 2.5159 2.5159 2.4340 2.4340 0.6341 1.4346 1.4346 0.6425 0.6425
1.0885 1.0885 0.8487 0.8487 0.7213 0.7213 0.9260 0.8297 0.6580 0.2395
0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78135.38917900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03608324
PAW double counting = 81999.65198292 -81602.96673775
entropy T*S EENTRO = 0.04208251
eigenvalues EBANDS = -5167.20218903
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12185815 eV
energy without entropy = -846.16394066 energy(sigma->0) = -846.13588566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5160493E-02 (-0.1388112E-03)
number of electron 560.0000472 magnetization
augmentation part 41.6527578 magnetization
Broyden mixing:
rms(total) = 0.17247E+00 rms(broyden)= 0.17247E+00
rms(prec ) = 0.17882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
4.3179 2.2820 2.2820 2.4837 2.4837 1.3903 1.3903 0.6344 0.6415 1.0841
1.0841 0.6315 0.6315 0.8568 0.8568 0.7674 0.7674 0.8771 0.8072 0.6552
0.2395 0.4734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78135.41247457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03161133
PAW double counting = 81985.35180791 -81588.66595407
entropy T*S EENTRO = 0.04181373
eigenvalues EBANDS = -5167.17992193
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12701865 eV
energy without entropy = -846.16883237 energy(sigma->0) = -846.14095656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.7637242E-03 (-0.7771379E-05)
number of electron 560.0000472 magnetization
augmentation part 41.6527383 magnetization
Broyden mixing:
rms(total) = 0.17393E+00 rms(broyden)= 0.17393E+00
rms(prec ) = 0.18033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2020
4.3183 2.2821 2.2821 2.4817 2.4817 1.3935 1.3935 0.6337 0.6301 1.0832
1.0832 0.6313 0.6313 0.8572 0.8572 0.7680 0.7680 0.8750 0.8097 0.6550
0.2395 0.4762 0.0139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78135.41844007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03092225
PAW double counting = 81983.92731923 -81587.24156277
entropy T*S EENTRO = 0.04177710
eigenvalues EBANDS = -5167.17389705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12778237 eV
energy without entropy = -846.16955948 energy(sigma->0) = -846.14170807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.1789469E-04 (-0.5202880E-06)
number of electron 560.0000472 magnetization
augmentation part 41.6527693 magnetization
Broyden mixing:
rms(total) = 0.17417E+00 rms(broyden)= 0.17417E+00
rms(prec ) = 0.18058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
4.3367 2.3606 2.3606 2.4876 2.4876 0.8577 0.6341 1.3938 1.3938 1.0841
1.0841 0.6388 0.6388 0.8510 0.8510 0.7377 0.7377 0.8981 0.7904 0.6535
0.2395 0.4898 0.3423 0.3423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78135.41827898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03090058
PAW double counting = 81983.95263233 -81587.26674669
entropy T*S EENTRO = 0.04177253
eigenvalues EBANDS = -5167.17417898
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12780027 eV
energy without entropy = -846.16957279 energy(sigma->0) = -846.14172444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) : 0.2762400E-03 (-0.5038680E-05)
number of electron 560.0000472 magnetization
augmentation part 41.6527800 magnetization
Broyden mixing:
rms(total) = 0.17618E+00 rms(broyden)= 0.17618E+00
rms(prec ) = 0.18254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
4.2613 2.1683 2.3964 2.3964 2.4571 2.4571 0.6341 1.4086 1.4086 0.8657
0.8657 0.6117 0.6117 1.0783 1.0783 0.8816 0.8816 0.7682 0.7682 0.8458
0.8458 0.6559 0.2395 0.4594 0.4594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78135.42200620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03186707
PAW double counting = 81983.04610731 -81586.36115574
entropy T*S EENTRO = 0.04201397
eigenvalues EBANDS = -5167.17044939
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12752403 eV
energy without entropy = -846.16953800 energy(sigma->0) = -846.14152868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4317
total energy-change (2. order) : 0.7827714E-02 (-0.1163177E-03)
number of electron 560.0000472 magnetization
augmentation part 41.6529762 magnetization
Broyden mixing:
rms(total) = 0.16604E+00 rms(broyden)= 0.16604E+00
rms(prec ) = 0.17197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2230
4.3154 2.4885 2.2731 2.2731 2.4554 2.4554 0.6341 1.4143 1.4143 0.8701
0.8701 1.0790 1.0790 0.8742 0.8742 0.8471 0.8471 0.7659 0.7659 0.6121
0.6121 0.6553 0.2395 0.4347 0.4347 0.2134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78135.01993206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03614493
PAW double counting = 81989.06184945 -81592.38014867
entropy T*S EENTRO = 0.04255308
eigenvalues EBANDS = -5167.56626200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11969631 eV
energy without entropy = -846.16224939 energy(sigma->0) = -846.13388067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2413028E-02 (-0.5598608E-04)
number of electron 560.0000472 magnetization
augmentation part 41.6525207 magnetization
Broyden mixing:
rms(total) = 0.16718E+00 rms(broyden)= 0.16718E+00
rms(prec ) = 0.17310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
4.3039 2.8255 2.2333 2.2333 2.4785 2.4785 0.6341 1.4118 1.4118 0.8784
0.8784 1.0825 1.0825 0.6099 0.6099 0.8705 0.8705 0.7557 0.7557 0.8767
0.8173 0.6561 0.2395 0.4580 0.4580 0.3116 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78134.99396672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03386279
PAW double counting = 81986.24241905 -81589.56015056
entropy T*S EENTRO = 0.04243274
eigenvalues EBANDS = -5167.59280558
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12210934 eV
energy without entropy = -846.16454208 energy(sigma->0) = -846.13625359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) :-0.2041827E-02 (-0.1356272E-04)
number of electron 560.0000472 magnetization
augmentation part 41.6527555 magnetization
Broyden mixing:
rms(total) = 0.17026E+00 rms(broyden)= 0.17026E+00
rms(prec ) = 0.17632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2219
4.4184 2.7882 2.2993 2.2993 2.5153 2.5153 0.6341 1.4048 1.4048 0.9057
0.9057 1.0805 1.0805 0.7576 0.7576 0.8655 0.8655 0.8326 0.8326 0.7537
0.7537 0.6267 0.6267 0.6521 0.2395 0.5303 0.4331 0.4331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78134.99363001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03210750
PAW double counting = 81984.27223833 -81587.58897207
entropy T*S EENTRO = 0.04227435
eigenvalues EBANDS = -5167.59426822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12415117 eV
energy without entropy = -846.16642552 energy(sigma->0) = -846.13824262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.2779444E-03 (-0.1425998E-04)
number of electron 560.0000472 magnetization
augmentation part 41.6536260 magnetization
Broyden mixing:
rms(total) = 0.17310E+00 rms(broyden)= 0.17310E+00
rms(prec ) = 0.17902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
4.3024 4.7434 2.0514 2.0514 2.5753 2.5753 1.4381 1.4381 0.6341 1.0292
1.0292 1.2430 1.2430 1.2304 1.2304 0.6261 0.6261 0.7817 0.7817 0.8558
0.8558 0.8667 0.7631 0.6580 0.6580 0.6626 0.2395 0.4526 0.4526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78135.30231973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02262693
PAW double counting = 81977.24485237 -81580.56309781
entropy T*S EENTRO = 0.04242584
eigenvalues EBANDS = -5167.27445977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12387322 eV
energy without entropy = -846.16629906 energy(sigma->0) = -846.13801517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3876
total energy-change (2. order) : 0.3135155E-01 (-0.3469915E-02)
number of electron 560.0000472 magnetization
augmentation part 41.6499596 magnetization
Broyden mixing:
rms(total) = 0.11991E+00 rms(broyden)= 0.11990E+00
rms(prec ) = 0.12304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
4.4724 4.7641 2.0190 2.0190 2.5698 2.5698 1.4355 1.4355 0.6341 1.3126
1.3126 1.0359 1.0359 1.1723 1.1723 0.6260 0.6260 0.8726 0.8535 0.8535
0.7555 0.7555 0.7230 0.6612 0.6706 0.6706 0.2395 0.4535 0.4535 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78136.12260524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04642374
PAW double counting = 81987.18276970 -81590.52870078
entropy T*S EENTRO = 0.04529354
eigenvalues EBANDS = -5166.42180159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09252168 eV
energy without entropy = -846.13781521 energy(sigma->0) = -846.10761952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1045447E-02 (-0.2369481E-02)
number of electron 560.0000471 magnetization
augmentation part 41.6482077 magnetization
Broyden mixing:
rms(total) = 0.94024E-01 rms(broyden)= 0.94018E-01
rms(prec ) = 0.96337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
5.2126 5.0318 2.5930 2.5930 1.9738 1.9738 1.3666 1.3666 0.6341 1.4150
1.4150 1.0681 1.0681 1.0949 1.0949 0.6261 0.6261 0.7942 0.7942 0.6540
0.6540 0.7604 0.7604 0.7619 0.7385 0.6678 0.2395 0.4532 0.4532 0.4449
0.4449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78136.14072446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05265744
PAW double counting = 81997.92952624 -81601.27632198
entropy T*S EENTRO = 0.04568055
eigenvalues EBANDS = -5166.40839297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09147623 eV
energy without entropy = -846.13715678 energy(sigma->0) = -846.10670308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4020
total energy-change (2. order) : 0.7061764E-02 (-0.9935258E-03)
number of electron 560.0000471 magnetization
augmentation part 41.6454209 magnetization
Broyden mixing:
rms(total) = 0.60979E-01 rms(broyden)= 0.60970E-01
rms(prec ) = 0.62266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
4.9526 5.2055 2.0138 2.0138 2.6081 2.6081 1.3175 1.3175 0.6341 1.1505
1.1505 1.3657 1.3657 0.4684 1.1067 1.1067 0.6265 0.6265 0.7422 0.7422
0.8495 0.8495 0.8422 0.8422 0.6780 0.6780 0.6615 0.2395 0.5483 0.4511
0.4511 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78136.42630140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07438273
PAW double counting = 82028.22166739 -81631.57395048
entropy T*S EENTRO = 0.04954722
eigenvalues EBANDS = -5166.13585888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08441447 eV
energy without entropy = -846.13396169 energy(sigma->0) = -846.10093021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1049814E-02 (-0.3750398E-03)
number of electron 560.0000471 magnetization
augmentation part 41.6456304 magnetization
Broyden mixing:
rms(total) = 0.66221E-01 rms(broyden)= 0.66220E-01
rms(prec ) = 0.67351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
4.8946 5.2076 2.6080 2.6080 2.0224 2.0224 1.2945 1.2945 0.6341 1.3927
1.3927 1.1752 1.1752 0.6497 1.0942 1.0942 0.6266 0.6266 0.7553 0.7553
0.8353 0.8353 0.8373 0.8373 0.6636 0.6636 0.6599 0.5916 0.2395 0.4492
0.4492 0.1521 0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78136.46625167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07157969
PAW double counting = 82014.84292045 -81618.20024549
entropy T*S EENTRO = 0.05015470
eigenvalues EBANDS = -5166.08972091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08546428 eV
energy without entropy = -846.13561898 energy(sigma->0) = -846.10218251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1772083E-03 (-0.8704587E-05)
number of electron 560.0000471 magnetization
augmentation part 41.6457356 magnetization
Broyden mixing:
rms(total) = 0.66435E-01 rms(broyden)= 0.66435E-01
rms(prec ) = 0.67573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2256
4.9729 5.1260 1.9944 1.9944 2.6157 2.6157 1.3242 1.3242 0.6341 1.1583
1.1583 1.3653 1.3653 0.6381 0.6381 1.1111 1.1111 0.6265 0.6265 0.7651
0.7651 0.8257 0.8257 0.8414 0.8414 0.6995 0.6661 0.6385 0.6385 0.2395
0.4473 0.4473 0.3154 0.3154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78136.48141824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07196600
PAW double counting = 82013.59035205 -81616.94849194
entropy T*S EENTRO = 0.04995543
eigenvalues EBANDS = -5166.07410373
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08564149 eV
energy without entropy = -846.13559692 energy(sigma->0) = -846.10229330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.3503820E-04 (-0.1608986E-05)
number of electron 560.0000471 magnetization
augmentation part 41.6459057 magnetization
Broyden mixing:
rms(total) = 0.66190E-01 rms(broyden)= 0.66190E-01
rms(prec ) = 0.67325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
6.2866 5.8881 2.6064 2.4644 1.8260 1.8260 1.5182 1.5182 0.6341 1.2004
1.2004 1.5300 1.5300 1.1273 1.1273 0.8779 0.8779 0.9564 0.9564 0.6267
0.6267 0.9413 0.9413 0.7977 0.7977 0.8369 0.7519 0.6612 0.5787 0.5787
0.2395 0.4475 0.4475 0.3396 0.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78136.36802681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06909976
PAW double counting = 82014.95978072 -81618.31567462
entropy T*S EENTRO = 0.05004172
eigenvalues EBANDS = -5166.18692617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08560645 eV
energy without entropy = -846.13564817 energy(sigma->0) = -846.10228703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.3314220E-02 (-0.8657689E-03)
number of electron 560.0000471 magnetization
augmentation part 41.6441870 magnetization
Broyden mixing:
rms(total) = 0.25660E-01 rms(broyden)= 0.25645E-01
rms(prec ) = 0.26854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
6.5964 5.8184 2.5665 2.4667 1.8661 1.8661 1.5787 1.5787 1.6137 1.6137
1.1925 1.1925 0.6341 0.8849 0.8849 1.0766 1.0766 0.9910 0.9910 0.9092
0.9092 0.6267 0.6267 0.7602 0.7602 0.7770 0.7770 0.6574 0.5493 0.5493
0.2395 0.4347 0.4347 0.3785 0.3785 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78136.59880646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07623655
PAW double counting = 82068.06588165 -81671.40012267
entropy T*S EENTRO = 0.05825278
eigenvalues EBANDS = -5165.98983303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08229223 eV
energy without entropy = -846.14054502 energy(sigma->0) = -846.10170983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9076224E-04 (-0.7371083E-03)
number of electron 560.0000471 magnetization
augmentation part 41.6441760 magnetization
Broyden mixing:
rms(total) = 0.17719E-01 rms(broyden)= 0.17703E-01
rms(prec ) = 0.20285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
6.6540 5.8269 2.6082 2.4530 1.8766 1.8766 1.6215 1.6215 1.5658 1.5658
1.1883 1.1883 0.6341 1.1301 1.1301 0.8941 0.8941 0.9832 0.9832 0.8853
0.8853 0.6267 0.6267 0.7589 0.7589 0.7927 0.7927 0.6592 0.5341 0.5341
0.2395 0.2997 0.2997 0.4410 0.4410 0.3596 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78136.43293847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07861852
PAW double counting = 82085.95305597 -81689.28172684
entropy T*S EENTRO = 0.06241624
eigenvalues EBANDS = -5166.16790736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08238300 eV
energy without entropy = -846.14479924 energy(sigma->0) = -846.10318841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.2265293E-04 (-0.4830821E-04)
number of electron 560.0000471 magnetization
augmentation part 41.6442050 magnetization
Broyden mixing:
rms(total) = 0.17486E-01 rms(broyden)= 0.17486E-01
rms(prec ) = 0.20104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
6.6319 5.8413 2.6188 2.4434 1.8753 1.8753 1.6315 1.6315 1.5930 1.5930
1.1906 1.1906 0.6341 0.8963 0.8963 1.0634 1.0634 0.9907 0.9907 0.9150
0.9150 0.6267 0.6267 0.7646 0.7646 0.7746 0.7746 0.6569 0.3622 0.3622
0.5391 0.5391 0.2395 0.4387 0.4387 0.3655 0.3655 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78136.40439169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07885416
PAW double counting = 82087.58208802 -81690.90954195
entropy T*S EENTRO = 0.06236138
eigenvalues EBANDS = -5166.19782920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08236034 eV
energy without entropy = -846.14472172 energy(sigma->0) = -846.10314747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) : 0.1584493E-05 (-0.4907600E-05)
number of electron 560.0000471 magnetization
augmentation part 41.6442050 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.98892796
-Hartree energ DENC = -78136.38475596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07877050
PAW double counting = 82087.03631033 -81690.36302490
entropy T*S EENTRO = 0.06149444
eigenvalues EBANDS = -5166.21725212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08235876 eV
energy without entropy = -846.14385320 energy(sigma->0) = -846.10285690
--------------------------------------------------------------------------------------------------------
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 -90.0825 2 -90.1614 3 -89.9452 4 -89.9917 5 -89.8177
6 -90.1719 7 -90.1256 8 -89.9921 9 -90.1112 10 -89.5239
11 -89.9691 12 -90.1428 13 -90.1599 14 -89.9316 15 -90.2245
16 -90.1395 17 -90.8237 18 -90.0082 19 -90.0848 20 -90.1409
21 -90.1141 22 -90.0219 23 -90.0423 24 -90.4025 25 -89.9890
26 -90.2751 27 -90.1377 28 -90.9114 29 -90.5056 30 -90.3000
31 -90.3227 32 -75.5131 33 -76.0425 34 -76.0500 35 -75.8038
36 -76.5277 37 -75.8571 38 -76.0469 39 -75.3723 40 -76.0503
41 -75.9411 42 -76.0531 43 -75.4765 44 -76.0048 45 -76.0988
46 -76.0095 47 -76.3883 48 -75.5443 49 -75.7779 50 -76.0074
51 -75.7113 52 -76.5092 53 -75.9783 54 -76.0589 55 -75.9473
56 -76.0371 57 -76.0078 58 -76.0326 59 -76.0410 60 -75.9444
61 -75.9111 62 -76.2124 63 -75.5473 64 -76.2264 65 -76.0366
66 -76.5799 67 -76.5783 68 -76.1627 69 -76.0077 70 -76.2548
71 -76.0570 72 -76.0542 73 -76.0386 74 -76.2257 75 -76.0758
76 -76.3908 77 -76.1071 78 -76.0170 79 -75.5790 80 -75.8458
81 -75.9991 82 -76.2196 83 -76.5748 84 -75.9811 85 -76.0485
86 -76.6142 87 -76.0338 88 -76.2384 89 -76.0197 90 -76.1432
91 -75.9916 92 -75.6529 93 -76.0145 94 -76.1521 95 -75.8768
96 -76.0246 97 -76.0212 98 -76.0218 99 -75.4643 100 -75.4935
101 -76.4738 102 -39.0088 103 -40.7694 104 -39.0491 105 -40.7431
106 -39.0218 107 -40.8098 108 -39.0597 109 -40.8094 110 -40.0137
111 -40.0834 112 -40.2695 113 -39.8597 114 -39.6023 115 -39.7188
116 -40.2149 117 -39.7995
E-fermi : -2.0943 XC(G=0): -6.1631 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.0563 2.00000
2 -21.6935 2.00000
3 -21.5240 2.00000
4 -21.4426 2.00000
5 -21.4043 2.00000
6 -21.3790 2.00000
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8 -21.3144 2.00000
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67 -19.4402 2.00000
68 -19.3501 2.00000
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81 -10.2636 2.00000
82 -10.0321 2.00000
83 -10.0125 2.00000
84 -9.8034 2.00000
85 -9.7640 2.00000
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91 -9.4328 2.00000
92 -9.2775 2.00000
93 -8.9632 2.00000
94 -8.9141 2.00000
95 -8.8577 2.00000
96 -8.8215 2.00000
97 -8.7638 2.00000
98 -8.6526 2.00000
99 -8.5928 2.00000
100 -8.5661 2.00000
101 -8.5533 2.00000
102 -8.5048 2.00000
103 -8.3846 2.00000
104 -8.2621 2.00000
105 -8.1610 2.00000
106 -8.1398 2.00000
107 -8.0960 2.00000
108 -8.0828 2.00000
109 -8.0676 2.00000
110 -8.0514 2.00000
111 -7.9790 2.00000
112 -7.9380 2.00000
113 -7.9152 2.00000
114 -7.8709 2.00000
115 -7.8669 2.00000
116 -7.8380 2.00000
117 -7.8004 2.00000
118 -7.7544 2.00000
119 -7.7297 2.00000
120 -7.7070 2.00000
121 -7.6413 2.00000
122 -7.5988 2.00000
123 -7.5889 2.00000
124 -7.5592 2.00000
125 -7.5391 2.00000
126 -7.5288 2.00000
127 -7.5069 2.00000
128 -7.4175 2.00000
129 -7.4034 2.00000
130 -7.3813 2.00000
131 -7.3647 2.00000
132 -7.3550 2.00000
133 -7.3364 2.00000
134 -7.2707 2.00000
135 -7.2383 2.00000
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137 -7.0652 2.00000
138 -6.9787 2.00000
139 -6.7923 2.00000
140 -6.7004 2.00000
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144 -5.8067 2.00000
145 -5.7272 2.00000
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147 -5.5336 2.00000
148 -5.4669 2.00000
149 -5.4229 2.00000
150 -5.4130 2.00000
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152 -5.3750 2.00000
153 -5.3358 2.00000
154 -5.3278 2.00000
155 -5.2938 2.00000
156 -5.2688 2.00000
157 -5.2574 2.00000
158 -5.1925 2.00000
159 -5.1877 2.00000
160 -5.1760 2.00000
161 -5.1615 2.00000
162 -5.1072 2.00000
163 -5.0875 2.00000
164 -5.0827 2.00000
165 -5.0495 2.00000
166 -5.0289 2.00000
167 -5.0013 2.00000
168 -4.9654 2.00000
169 -4.9509 2.00000
170 -4.9249 2.00000
171 -4.8920 2.00000
172 -4.8688 2.00000
173 -4.8384 2.00000
174 -4.8339 2.00000
175 -4.7890 2.00000
176 -4.7560 2.00000
177 -4.7527 2.00000
178 -4.7252 2.00000
179 -4.6972 2.00000
180 -4.6706 2.00000
181 -4.6387 2.00000
182 -4.6253 2.00000
183 -4.5872 2.00000
184 -4.5750 2.00000
185 -4.5626 2.00000
186 -4.5523 2.00000
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188 -4.5064 2.00000
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190 -4.4632 2.00000
191 -4.4487 2.00000
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193 -4.4049 2.00000
194 -4.3966 2.00000
195 -4.3590 2.00000
196 -4.3225 2.00000
197 -4.2889 2.00000
198 -4.2819 2.00000
199 -4.2314 2.00000
200 -4.2049 2.00000
201 -4.1701 2.00000
202 -4.1597 2.00000
203 -4.1512 2.00000
204 -4.1322 2.00000
205 -4.1214 2.00000
206 -4.1072 2.00000
207 -4.0707 2.00000
208 -4.0561 2.00000
209 -4.0116 2.00000
210 -3.9828 2.00000
211 -3.9665 2.00000
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213 -3.8976 2.00000
214 -3.8860 2.00000
215 -3.8667 2.00000
216 -3.8533 2.00000
217 -3.8287 2.00000
218 -3.8164 2.00000
219 -3.7975 2.00000
220 -3.7466 2.00000
221 -3.7232 2.00000
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224 -3.6357 2.00000
225 -3.6181 2.00000
226 -3.6012 2.00000
227 -3.5860 2.00000
228 -3.5679 2.00000
229 -3.5338 2.00000
230 -3.5148 2.00000
231 -3.4880 2.00000
232 -3.4545 2.00000
233 -3.4478 2.00000
234 -3.4306 2.00000
235 -3.4241 2.00000
236 -3.4003 2.00000
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238 -3.3618 2.00000
239 -3.3458 2.00000
240 -3.3370 2.00000
241 -3.3119 2.00000
242 -3.2790 2.00000
243 -3.2473 2.00000
244 -3.2211 2.00000
245 -3.2025 2.00000
246 -3.1866 2.00000
247 -3.1702 2.00000
248 -3.1411 2.00000
249 -3.1367 2.00000
250 -3.1178 2.00000
251 -3.0691 2.00000
252 -3.0400 2.00000
253 -3.0260 2.00000
254 -3.0227 2.00000
255 -3.0127 2.00000
256 -3.0002 2.00000
257 -2.9618 2.00000
258 -2.9422 2.00000
259 -2.9308 2.00000
260 -2.9153 2.00000
261 -2.8774 2.00000
262 -2.8500 2.00000
263 -2.8343 2.00000
264 -2.8004 2.00001
265 -2.7817 2.00001
266 -2.7186 2.00009
267 -2.7021 2.00015
268 -2.6800 2.00028
269 -2.6545 2.00054
270 -2.6226 2.00120
271 -2.6029 2.00191
272 -2.5921 2.00243
273 -2.5324 2.00825
274 -2.5251 2.00943
275 -2.5073 2.01290
276 -2.4476 2.03152
277 -2.4277 2.04005
278 -2.2845 2.03851
279 -2.2409 1.94174
280 -2.2208 1.86797
281 2.7386 -0.00000
282 3.0455 -0.00000
283 3.5401 0.00000
284 3.9613 0.00000
285 4.2862 0.00000
286 4.3027 0.00000
287 4.5041 0.00000
288 4.5357 0.00000
289 4.6893 0.00000
290 4.8408 0.00000
291 4.8891 0.00000
292 5.0161 0.00000
293 5.0247 0.00000
294 5.1936 0.00000
295 5.2171 0.00000
296 5.3092 0.00000
297 5.4111 0.00000
298 5.4261 0.00000
299 5.4657 0.00000
300 5.5357 0.00000
301 5.6088 0.00000
302 5.6420 0.00000
303 5.7752 0.00000
304 5.8246 0.00000
305 5.9039 0.00000
306 5.9716 0.00000
307 6.0405 0.00000
308 6.1257 0.00000
309 6.1512 0.00000
310 6.1580 0.00000
311 6.1999 0.00000
312 6.2221 0.00000
313 6.3373 0.00000
314 6.3817 0.00000
315 6.4059 0.00000
316 6.4291 0.00000
317 6.4643 0.00000
318 6.5061 0.00000
319 6.5208 0.00000
320 6.5598 0.00000
321 6.5780 0.00000
322 6.6230 0.00000
323 6.6415 0.00000
324 6.6620 0.00000
325 6.7242 0.00000
326 6.7633 0.00000
327 6.7807 0.00000
328 6.8151 0.00000
329 6.8445 0.00000
330 6.8753 0.00000
331 6.9145 0.00000
332 6.9207 0.00000
333 6.9942 0.00000
334 7.0234 0.00000
335 7.0280 0.00000
336 7.0835 0.00000
337 7.0973 0.00000
338 7.1082 0.00000
339 7.1425 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.0396 2.00000
2 -21.6102 2.00000
3 -21.5727 2.00000
4 -21.5213 2.00000
5 -21.4629 2.00000
6 -21.3716 2.00000
7 -21.3220 2.00000
8 -21.2860 2.00000
9 -21.2814 2.00000
10 -21.2614 2.00000
11 -21.2149 2.00000
12 -21.1822 2.00000
13 -21.1654 2.00000
14 -21.1361 2.00000
15 -21.0923 2.00000
16 -21.0572 2.00000
17 -20.9124 2.00000
18 -20.8668 2.00000
19 -20.8363 2.00000
20 -20.7966 2.00000
21 -20.7259 2.00000
22 -20.6224 2.00000
23 -20.6083 2.00000
24 -20.5296 2.00000
25 -20.4981 2.00000
26 -20.4297 2.00000
27 -20.3958 2.00000
28 -20.3880 2.00000
29 -20.3080 2.00000
30 -20.2642 2.00000
31 -20.2459 2.00000
32 -20.2119 2.00000
33 -20.1806 2.00000
34 -20.1374 2.00000
35 -20.0772 2.00000
36 -20.0508 2.00000
37 -20.0201 2.00000
38 -19.9864 2.00000
39 -19.9350 2.00000
40 -19.9021 2.00000
41 -19.8746 2.00000
42 -19.8675 2.00000
43 -19.8282 2.00000
44 -19.8097 2.00000
45 -19.7804 2.00000
46 -19.7592 2.00000
47 -19.7459 2.00000
48 -19.7420 2.00000
49 -19.7336 2.00000
50 -19.7238 2.00000
51 -19.7193 2.00000
52 -19.7134 2.00000
53 -19.6998 2.00000
54 -19.6953 2.00000
55 -19.6903 2.00000
56 -19.6827 2.00000
57 -19.6784 2.00000
58 -19.6714 2.00000
59 -19.6480 2.00000
60 -19.6468 2.00000
61 -19.6352 2.00000
62 -19.6236 2.00000
63 -19.6088 2.00000
64 -19.6045 2.00000
65 -19.5592 2.00000
66 -19.4957 2.00000
67 -19.4355 2.00000
68 -19.3495 2.00000
69 -19.3109 2.00000
70 -19.1620 2.00000
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72 -11.1838 2.00000
73 -10.9320 2.00000
74 -10.7951 2.00000
75 -10.7701 2.00000
76 -10.5748 2.00000
77 -10.5588 2.00000
78 -10.5212 2.00000
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80 -10.3829 2.00000
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84 -10.0956 2.00000
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88 -9.5362 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 57543.43842 57636.79843-69078.43677 -22.12730 316.93064 -180.08405
Hartree 67691.79615 67409.84588-56963.62541 19.20301 300.82378 -71.80961
E(xc) -2610.27681 -2608.30115 -2609.95166 0.86684 -0.10189 -0.36897
Local ************************118151.48218 24.79400 -619.73455 210.42425
n-local -803.37225 -795.12600 -777.51646 -10.54146 -0.25842 -3.62462
augment 337.28982 330.89349 328.66571 -0.23816 0.20497 2.97031
Kinetic 10560.04441 10458.31839 10419.60341 -5.69998 1.44120 43.81752
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7391681 -29.6115734 -46.1818160 6.2569484 -0.6942771 1.3248252
in kB -12.7764874 -21.3274881 -33.2620667 4.5065147 -0.5000473 0.9541943
external PRESSURE = -22.4553474 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
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.372E+01 -.146E+03 -.321E+03 -.335E+01 0.167E+03 0.335E+03 0.708E+01 -.210E+02 -.139E+02 -.220E-01 -.132E-01 0.169E+00
-.307E+02 0.588E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.523E+01 0.152E+02 -.120E+02 -.174E-01 0.180E-01 0.180E+00
0.220E+02 0.215E+03 -.894E+03 -.290E+02 -.239E+03 0.908E+03 0.687E+01 0.247E+02 -.140E+02 -.324E-01 0.634E-01 0.155E-01
-.144E+02 -.618E+02 0.290E+03 0.178E+02 0.781E+02 -.299E+03 -.338E+01 -.163E+02 0.878E+01 -.572E-02 0.865E-02 0.174E+00
0.767E+02 0.117E+03 -.993E+03 -.890E+02 -.119E+03 0.102E+04 0.125E+02 0.258E+01 -.288E+02 -.274E-02 0.718E-01 -.733E-01
0.711E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.929E+03 0.222E+02 0.591E+01 0.237E+02 -.291E-02 0.112E-02 -.100E+00
0.454E+02 -.574E+02 -.112E+03 -.566E+02 0.696E+02 0.127E+03 0.110E+02 -.121E+02 -.156E+02 -.261E-01 -.331E-01 0.208E+00
0.624E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.138E+02 -.122E-01 -.184E-01 0.108E+00
0.912E+00 0.592E+01 -.493E+03 -.569E+00 -.208E+02 0.482E+03 -.418E+00 0.149E+02 0.105E+02 0.103E-01 -.460E-01 0.985E-01
-.548E+02 0.821E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.437E+01 0.288E+02 -.168E+02 -.121E-02 -.254E-01 -.101E+00
-.600E+02 -.361E+02 0.815E+02 0.751E+02 0.481E+02 -.945E+02 -.151E+02 -.119E+02 0.127E+02 -.172E-01 0.109E-02 0.192E+00
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.984E-02 0.172E-01 0.146E+00
-.109E+03 0.596E+02 -.644E+03 0.128E+03 -.673E+02 0.652E+03 -.189E+02 0.769E+01 -.753E+01 0.104E-01 0.555E-02 0.707E-01
0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.168E+00 0.150E+02 0.362E+01 -.643E-02 -.196E-01 0.403E-01
0.458E+02 0.641E+02 -.178E+03 -.596E+02 -.775E+02 0.162E+03 0.130E+02 0.137E+02 0.174E+02 0.176E-01 -.235E-01 0.166E+00
0.126E+01 -.921E+02 0.655E+03 -.341E+01 0.113E+03 -.651E+03 0.206E+01 -.205E+02 -.416E+01 -.106E-01 0.506E-02 0.423E-01
0.274E+02 0.174E+02 -.388E+03 -.374E+02 -.110E+02 0.400E+03 0.997E+01 -.639E+01 -.122E+02 -.207E-01 -.228E-02 0.142E+00
-.359E+02 0.230E+02 0.127E+03 0.456E+02 -.304E+02 -.113E+03 -.971E+01 0.740E+01 -.146E+02 -.109E-01 -.173E-01 0.190E+00
0.679E+02 -.103E+03 -.641E+03 -.845E+02 0.997E+02 0.621E+03 0.166E+02 0.397E+01 0.214E+02 -.421E-02 -.817E-01 0.114E+00
-.232E+02 -.525E+02 0.302E+03 0.289E+02 0.656E+02 -.313E+03 -.569E+01 -.131E+02 0.111E+02 -.940E-02 -.126E-01 0.169E+00
0.395E+02 -.131E+03 -.855E+03 -.151E+02 0.115E+03 0.857E+03 -.244E+02 0.166E+02 -.327E+00 0.314E-02 -.520E-01 -.212E-01
0.671E+02 0.979E+02 -.913E+03 -.695E+02 -.102E+03 0.926E+03 0.188E+01 0.382E+01 -.131E+02 0.698E-01 0.998E-01 0.573E-02
0.126E+02 -.162E+02 -.504E+03 -.336E+02 0.416E+02 0.498E+03 0.211E+02 -.255E+02 0.668E+01 -.935E-01 0.594E-01 0.884E-01
-.787E+02 -.167E+03 -.944E+03 0.106E+03 0.161E+03 0.970E+03 -.277E+02 0.650E+01 -.260E+02 -.211E-01 -.777E-01 -.218E-01
-.111E+03 0.850E+01 -.923E+03 0.133E+03 0.223E+02 0.933E+03 -.225E+02 -.308E+02 -.103E+02 0.223E-01 0.288E-01 -.547E-01
0.838E+02 -.146E+03 -.683E+03 -.964E+02 0.168E+03 0.656E+03 0.124E+02 -.219E+02 0.276E+02 0.203E-01 -.516E-01 0.303E-01
-.109E+03 0.970E+02 -.916E+03 0.103E+03 -.131E+03 0.926E+03 0.706E+01 0.346E+02 -.103E+02 0.680E-02 0.493E-01 -.130E+00
0.141E+03 -.136E+03 -.857E+03 -.169E+03 0.157E+03 0.847E+03 0.279E+02 -.205E+02 0.135E+02 0.111E+00 -.955E-01 -.976E-01
-.122E+02 -.496E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.537E+00 0.828E-02 0.226E-01 -.143E-01
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.195E-02 -.735E-03 -.202E-01
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.125E+00 0.876E-02 0.109E-01 -.157E-01
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.209E-02 -.664E-02 -.210E-01
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.480E+00 0.363E-02 0.152E-01 -.145E-01
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.183E-02 -.159E-02 -.187E-01
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.331E+00 0.253E-02 0.738E-02 -.146E-01
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.180E-02 -.491E-02 -.206E-01
-.284E+02 0.391E+02 -.278E+02 0.337E+02 -.423E+02 0.232E+02 -.535E+01 0.324E+01 0.463E+01 -.946E-02 0.572E-02 0.173E-01
0.453E+02 0.542E+02 -.947E+02 -.511E+02 -.588E+02 0.913E+02 0.577E+01 0.464E+01 0.342E+01 0.337E-02 -.102E-02 0.110E-02
0.483E+02 -.747E+02 -.145E+03 -.533E+02 0.812E+02 0.145E+03 0.500E+01 -.653E+01 0.562E+00 -.598E-02 -.232E-02 -.340E-02
-.252E+02 0.745E+02 -.160E+03 0.274E+02 -.822E+02 0.160E+03 -.223E+01 0.776E+01 -.306E+00 0.672E-02 -.156E-02 -.930E-02
0.262E+02 -.454E+01 -.195E+03 -.306E+02 0.203E+01 0.201E+03 0.432E+01 0.254E+01 -.643E+01 0.760E-02 -.345E-02 -.973E-02
-.790E+02 -.469E+02 -.160E+03 0.851E+02 0.514E+02 0.161E+03 -.637E+01 -.469E+01 -.123E+01 -.559E-01 -.413E-01 -.267E-01
-.437E+01 -.553E+01 -.189E+03 0.574E+01 0.498E+01 0.194E+03 -.166E+01 0.625E+00 -.684E+01 0.192E-01 -.135E-01 -.294E-01
0.385E+02 -.714E+02 -.197E+03 -.397E+02 0.739E+02 0.201E+03 0.175E+01 -.393E+01 -.539E+01 0.847E-03 -.739E-02 -.848E-02
-----------------------------------------------------------------------------------------------
-.889E+02 -.851E+02 0.413E+02 0.263E-12 0.540E-12 0.148E-11 0.887E+02 0.852E+02 -.489E+02 0.148E+00 -.992E-01 0.769E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.007363 0.105161 0.228424
3.58959 1.21708 7.20073 -0.066393 -0.051885 0.088320
2.96006 0.86825 14.27186 0.066460 0.018480 0.015844
0.92656 3.88259 3.51145 -0.018866 -0.023329 0.116997
0.85831 3.73111 10.84176 -0.055830 0.368584 -0.407862
3.37277 3.62283 5.36114 -0.000317 0.012813 0.068565
3.32746 3.41630 12.59614 0.096683 0.252123 0.265473
1.20356 6.15965 8.95365 -0.092984 -0.179568 0.317751
3.64701 6.09212 7.18926 -0.002630 0.003322 0.194324
3.11841 5.83471 14.43669 -0.599469 -0.368572 -1.074477
1.05408 8.74028 3.43899 -0.012182 0.024914 0.113999
0.80825 8.54511 10.86511 0.301019 -0.133651 0.033964
3.45220 8.50379 5.35799 -0.011747 -0.032557 0.058750
3.32046 8.18600 12.62704 -0.017204 0.006359 0.002982
6.03615 1.69686 9.06506 0.027459 -0.029933 -0.061050
8.42030 0.97298 7.22532 0.081686 -0.010855 0.052818
7.92257 1.18977 14.44797 -0.116508 -0.026337 0.023033
5.76205 3.60490 3.48479 0.045252 -0.010535 0.156353
5.79472 4.14746 10.80471 -0.295242 0.808648 -0.139159
8.20043 3.39586 5.38124 0.034442 0.032700 0.070169
8.11481 3.44510 12.56164 0.021282 0.016638 0.001135
6.10805 6.62384 9.02796 -0.066363 -0.064369 0.248450
8.48264 5.90085 7.15209 0.054987 0.037799 0.166693
7.93962 6.39323 15.28810 -0.589166 -0.099566 0.095582
5.83325 8.48218 3.46283 0.037924 0.017192 0.161254
5.69748 9.02149 10.85720 0.358984 -0.666005 0.680319
8.29882 8.29484 5.30974 0.012186 0.002297 0.049877
8.14661 8.34506 12.77070 -0.044470 -0.036468 0.043893
9.39673 3.78420 15.24309 0.075952 0.001753 -0.036769
5.30379 2.12189 15.29049 -0.084425 0.528530 0.259245
5.85450 4.87461 16.89143 2.251220 -1.766555 -2.048392
0.64439 0.17696 2.42622 -0.003526 0.002129 -0.024524
0.74100 0.30869 10.27768 -0.124583 0.031697 -0.135416
2.88448 2.37469 6.29324 -0.005293 0.046210 -0.040038
2.97942 1.83377 12.94851 -0.007386 0.138537 0.003949
1.45151 2.64674 2.52576 0.008616 0.017231 -0.041477
1.46876 2.72366 9.72716 -0.033352 -0.180681 -0.152322
4.02164 4.79926 6.28100 0.020950 -0.113324 -0.080402
3.46211 4.31815 13.97211 -0.008059 -0.260201 -0.221653
4.47974 3.03892 4.31776 0.058808 -0.020463 -0.068384
4.31661 3.68215 11.26569 -0.480492 -0.652724 1.404069
2.11706 4.27240 4.55941 -0.070741 0.024753 -0.057179
1.88249 3.95956 12.04766 -0.040100 -0.000553 0.023241
2.55190 0.71329 8.35220 0.061425 -0.007423 -0.088255
1.47172 0.72253 14.92474 -0.021481 0.000127 0.015065
0.08341 1.43866 7.87971 -0.067775 0.016443 -0.104673
8.73188 2.25342 15.41107 0.002770 0.025898 0.046997
0.44175 5.09899 2.57529 -0.003706 0.009679 -0.024657
0.63773 5.16482 10.10864 -0.228678 0.153466 -0.426340
2.95125 7.26048 6.28911 -0.020678 0.084682 -0.081478
3.65827 6.69937 13.15876 0.059483 0.330812 -0.165865
1.56248 7.45987 2.50371 0.007333 -0.031503 -0.037977
1.35048 7.61258 9.66019 -0.030930 0.078456 -0.026617
4.05657 9.69745 6.29069 0.024159 -0.066592 -0.053585
3.63388 9.19323 13.86787 -0.023281 -0.051645 -0.051226
4.59099 7.91576 4.35308 0.053790 0.000406 -0.049347
4.23281 8.50859 11.33557 0.374332 0.167576 -0.394410
2.22236 9.13945 4.50719 -0.056025 0.025741 -0.051358
1.77337 8.44771 12.17476 0.017766 -0.022715 0.007354
2.64685 5.65476 8.40204 0.079752 0.026271 -0.131602
0.22681 6.28753 7.66557 -0.042474 0.053279 -0.130319
9.07536 5.29666 15.87771 -0.208893 0.009083 0.043403
5.38392 9.65427 2.45359 0.014573 -0.006225 -0.042835
5.55520 0.81078 10.34841 0.094764 -0.032938 0.173361
7.91224 1.92803 6.01403 -0.031501 0.057545 -0.035849
7.62127 1.94960 13.02205 0.004362 0.031515 -0.003314
6.28554 2.33641 2.54176 -0.009522 0.000920 -0.040523
6.36658 3.19261 9.61539 0.074999 -0.097650 0.099675
8.51294 4.36385 6.64820 -0.009916 -0.128322 -0.111346
8.93023 4.18709 13.73134 -0.023289 0.004994 0.053674
9.44878 3.23774 4.36018 0.096459 -0.022931 -0.076149
9.16950 3.21020 11.41731 1.186476 -0.302835 -1.838743
6.92645 3.97821 4.56292 -0.090405 0.021849 -0.065618
6.83055 4.25680 12.05386 -0.009045 0.019813 0.004957
7.34095 0.97883 8.43504 -0.058445 0.017150 0.005935
6.50768 0.93925 15.25989 -0.126114 0.297643 0.097675
4.89956 1.84076 7.92183 0.026271 0.003668 0.003120
3.84067 1.43944 15.53275 0.200603 0.086478 0.050115
5.34721 4.79373 2.48188 -0.005203 0.018771 -0.070163
5.67529 5.67096 10.26805 -0.165495 0.087841 -0.393929
7.99725 6.80777 5.89551 -0.037763 0.067348 -0.072292
8.06114 7.00359 13.73550 -0.064483 -0.094714 0.189051
6.32564 7.19929 2.52386 0.006498 -0.012678 -0.043946
6.26555 8.12359 9.63228 -0.003130 0.080496 -0.139218
8.61515 9.23336 6.60173 0.010919 -0.068277 -0.058810
8.63023 9.53574 13.90277 -0.012883 0.016503 0.017332
9.54610 8.16156 4.28925 0.101702 -0.020514 -0.060955
9.07397 8.10290 11.39116 -0.741338 0.253799 1.725566
7.02883 8.89158 4.49465 -0.102538 0.051223 -0.082856
6.70866 8.84999 12.16514 -0.009422 0.016504 0.006913
7.51065 6.08997 8.43386 0.011049 -0.018696 -0.081163
6.50000 5.59224 15.48716 -0.003286 0.348362 0.844450
5.01577 6.66898 7.83504 -0.039589 0.015471 -0.124299
3.88674 6.02675 15.83835 0.102222 1.185515 2.327544
5.47420 3.32570 16.37354 -0.499296 0.226335 -0.030202
5.29734 2.67674 13.73084 -0.005467 -0.041228 0.094787
8.09832 7.61602 16.38185 -0.007548 -0.041828 -0.026660
1.18049 3.55940 15.75127 -0.060833 -0.033965 0.002288
1.57304 6.32301 14.59765 -0.158578 0.098578 0.063150
7.15009 4.37552 17.84484 0.431512 0.419296 0.256413
4.95383 5.68553 17.95340 -0.538166 0.509966 2.636597
0.95210 1.12076 2.52247 -0.000629 -0.031898 -0.000885
1.89314 2.93082 1.70904 0.007506 -0.014855 0.015220
0.88183 5.99330 2.57623 0.004633 -0.005897 0.007539
1.99364 7.70856 1.66965 -0.000157 -0.006866 0.031057
5.71907 0.84666 2.54068 0.003200 -0.022045 -0.014886
6.66177 2.60193 1.68657 0.006543 -0.010573 0.017132
5.72170 5.71592 2.54705 0.013471 0.008428 0.007766
6.71525 7.45201 1.67072 0.011314 -0.012651 0.027022
5.98569 2.25319 13.16913 -0.061599 -0.003365 0.060499
0.79394 0.16696 14.49284 -0.036621 -0.020650 -0.017269
7.49619 8.37507 16.28835 0.047492 -0.044177 -0.015179
1.43017 2.61064 15.77498 -0.005577 0.046851 -0.019770
1.07779 6.00397 15.37550 -0.092798 0.032180 -0.003991
7.91365 4.97491 17.98486 -0.400720 -0.162313 -0.139965
5.21886 5.57605 18.92934 -0.274882 0.060446 -1.953140
3.59431 6.62711 16.61708 0.553561 -1.399176 -1.906363
-----------------------------------------------------------------------------------
total drift: -0.004185 -0.005271 0.020918
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0823587576 eV
energy without entropy= -846.1438531975 energy(sigma->0) = -846.10285690
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.503 2.121
4 0.627 0.983 0.504 2.113
5 0.623 0.994 0.528 2.145
6 0.619 0.975 0.509 2.103
7 0.603 0.915 0.460 1.978
8 0.620 0.983 0.518 2.121
9 0.619 0.979 0.513 2.111
10 0.632 1.001 0.517 2.149
11 0.627 0.984 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.509 2.102
14 0.626 0.993 0.522 2.141
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.124
17 0.620 0.951 0.475 2.045
18 0.629 0.983 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.982 0.520 2.119
21 0.637 1.034 0.560 2.231
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.134
24 0.615 0.918 0.443 1.976
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.117
28 0.599 0.893 0.434 1.926
29 0.622 0.949 0.468 2.039
30 0.620 0.951 0.474 2.045
31 0.609 0.909 0.440 1.957
32 1.238 2.975 0.009 4.223
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.973 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.232 2.995 0.005 4.233
39 1.235 2.992 0.006 4.232
40 1.235 2.990 0.006 4.230
41 1.235 2.974 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.236 3.004 0.006 4.246
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.973 0.009 4.221
49 1.232 2.999 0.005 4.236
50 1.235 2.987 0.006 4.228
51 1.239 2.990 0.006 4.235
52 1.238 2.971 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.992 0.005 4.230
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.242
58 1.233 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.948 0.006 4.196
63 1.239 2.973 0.009 4.221
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.243 2.990 0.007 4.239
67 1.238 2.972 0.010 4.220
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.232 3.004 0.005 4.241
76 1.242 2.945 0.007 4.194
77 1.231 3.005 0.005 4.241
78 1.243 2.971 0.007 4.221
79 1.239 2.974 0.009 4.222
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.964 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
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 2.981 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.241 2.940 0.006 4.187
93 1.231 3.007 0.005 4.242
94 1.238 2.965 0.008 4.211
95 1.226 2.980 0.004 4.210
96 1.247 2.976 0.010 4.233
97 1.244 2.952 0.011 4.206
98 1.246 2.955 0.011 4.212
99 1.244 2.966 0.011 4.220
100 1.246 2.932 0.010 4.188
101 1.246 2.945 0.010 4.201
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 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.140 0.005 0.000 0.145
117 0.135 0.004 0.000 0.139
--------------------------------------------------
tot 108.08 239.12 16.04 363.24
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1090.671
User time (sec): 846.300
System time (sec): 244.371
Elapsed time (sec): 1091.454
Maximum memory used (kb): 957812.
Average memory used (kb): N/A
Minor page faults: 358156
Major page faults: 0
Voluntary context switches: 31604