./iterations/neb0_image08_iter15_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 00:18:12
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 0.350 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 1.60 39 1.62 99 1.63 51 1.64
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 1.62 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 1.68
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 0.217 0.653- 95 1.63 78 1.63 96 1.65 76 1.69
31 0.603 0.499 0.721- 101 1.65 100 1.67 95 1.67 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 0.687 0.562- 14 1.62 10 1.64
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 0.932 0.544 0.678- 29 1.67 24 1.68
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 0.668 0.573 0.661- 24 1.66 31 1.70
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.399 0.617 0.676- 117 1.07 10 1.60
95 0.563 0.340 0.699- 30 1.63 31 1.67
96 0.544 0.275 0.586- 110 0.98 30 1.65
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 0.735 0.448 0.761- 115 0.98 31 1.67
101 0.508 0.585 0.767- 116 1.02 31 1.65
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 0.860 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.110 0.616 0.656- 99 0.98
115 0.813 0.509 0.768- 100 0.98
116 0.537 0.571 0.808- 101 1.02
117 0.368 0.683 0.710- 94 1.07
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
0.303807250 0.089136670 0.609204400
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341343170 0.350370200 0.537534090
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.320198950 0.598659220 0.616229350
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340693210 0.840202530 0.538957600
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.813040780 0.122062680 0.616686130
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832771600 0.353549590 0.536188820
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.815252760 0.656304350 0.652557880
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835999470 0.856389570 0.545114030
0.964332270 0.388361330 0.650651720
0.544420840 0.217256410 0.652621120
0.602782430 0.498685820 0.720705690
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305884640 0.188145890 0.552718850
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355162340 0.442924220 0.596293000
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193086040 0.406297950 0.514268440
0.261885800 0.073200270 0.356510000
0.151041840 0.074245940 0.637034670
0.008559350 0.147641230 0.336342060
0.896092000 0.231206960 0.657778090
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375324560 0.687455210 0.561531430
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372852080 0.943410680 0.591960710
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181909930 0.867016110 0.519683160
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.931638310 0.543754140 0.677633780
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.782035330 0.200093740 0.555833460
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916311020 0.429718670 0.586130300
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700912000 0.436854060 0.514535550
0.753356380 0.100451130 0.360046030
0.667927900 0.096228330 0.651344050
0.502812360 0.188906410 0.338139770
0.394173160 0.147766660 0.663026150
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.827061660 0.718823730 0.586304720
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885657280 0.978548660 0.593421210
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688414050 0.908249520 0.519283240
0.770772090 0.624976230 0.359995680
0.668143660 0.573254770 0.660982580
0.514737690 0.684396840 0.334435130
0.399008480 0.617478410 0.675611900
0.562881430 0.340089830 0.699002870
0.543745150 0.274868290 0.586219670
0.831060030 0.781614180 0.699239830
0.121128370 0.365265560 0.672307240
0.161486680 0.648998340 0.623013940
0.734671140 0.448368960 0.761111020
0.507793200 0.584640180 0.766870060
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
0.614240210 0.231385000 0.562200310
0.081486470 0.017236500 0.618608100
0.769327390 0.859557150 0.695273590
0.146687410 0.267866660 0.673303700
0.110425850 0.616179590 0.656162040
0.813068780 0.509249100 0.767552290
0.536650240 0.571211890 0.808463330
0.368392990 0.682631810 0.709850470
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
0.30380725 0.08913667 0.60920440
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34134317 0.35037020 0.53753409
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.32019895 0.59865922 0.61622935
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34069321 0.84020253 0.53895760
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81304078 0.12206268 0.61668613
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83277160 0.35354959 0.53618882
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81525276 0.65630435 0.65255788
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83599947 0.85638957 0.54511403
0.96433227 0.38836133 0.65065172
0.54442084 0.21725641 0.65262112
0.60278243 0.49868582 0.72070569
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30588464 0.18814589 0.55271885
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35516234 0.44292422 0.59629300
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19308604 0.40629795 0.51426844
0.26188580 0.07320027 0.35651000
0.15104184 0.07424594 0.63703467
0.00855935 0.14764123 0.33634206
0.89609200 0.23120696 0.65777809
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37532456 0.68745521 0.56153143
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37285208 0.94341068 0.59196071
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18190993 0.86701611 0.51968316
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93163831 0.54375414 0.67763378
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78203533 0.20009374 0.55583346
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91631102 0.42971867 0.58613030
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70091200 0.43685406 0.51453555
0.75335638 0.10045113 0.36004603
0.66792790 0.09622833 0.65134405
0.50281236 0.18890641 0.33813977
0.39417316 0.14776666 0.66302615
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82706166 0.71882373 0.58630472
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88565728 0.97854866 0.59342121
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68841405 0.90824952 0.51928324
0.77077209 0.62497623 0.35999568
0.66814366 0.57325477 0.66098258
0.51473769 0.68439684 0.33443513
0.39900848 0.61747841 0.67561190
0.56288143 0.34008983 0.69900287
0.54374515 0.27486829 0.58621967
0.83106003 0.78161418 0.69923983
0.12112837 0.36526556 0.67230724
0.16148668 0.64899834 0.62301394
0.73467114 0.44836896 0.76111102
0.50779320 0.58464018 0.76687006
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
0.61424021 0.23138500 0.56220031
0.08148647 0.01723650 0.61860810
0.76932739 0.85955715 0.69527359
0.14668741 0.26786666 0.67330370
0.11042585 0.61617959 0.65616204
0.81306878 0.50924910 0.76755229
0.53665024 0.57121189 0.80846333
0.36839299 0.68263181 0.70985047
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96039506 0.86857624 14.27224574
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32615708 3.41411935 12.59317665
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.12012103 5.83352701 14.43682402
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31982366 8.18720232 12.62652619
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.92252953 1.18941781 14.44752531
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11479296 3.44510034 12.56166009
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.94408377 6.39523960 15.28791719
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14624636 8.34493401 12.77075706
9.39676223 3.78431708 15.24326029
5.30501088 2.11701598 15.28939876
5.87370489 4.85935421 16.88446228
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.98063782 1.83335376 12.94892035
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46081549 4.31599534 13.96976159
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88149216 3.95909724 12.04811645
2.55189904 0.71328685 8.35220220
1.47180002 0.72347620 14.92424440
0.08340505 1.43866339 7.87971415
8.73180720 2.25295460 15.41021460
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65728262 6.69878355 13.15537865
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63318998 9.19289556 13.86826609
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77258857 8.44848242 12.17497077
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.07818182 5.29851434 15.87538736
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.62040251 1.94977743 13.02188843
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92882780 4.18731623 13.73167311
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82991082 4.25684575 12.05437421
7.34094564 0.97882796 8.43504318
6.50850319 0.93767964 15.25947997
4.89956454 1.84076451 7.92183033
3.84094941 1.43988562 15.53316447
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.05915347 7.00444845 13.73575936
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.63012795 9.53529128 13.90248221
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70812680 8.85027396 12.16560158
7.51064989 6.08996838 8.43386359
6.51060563 5.58597792 15.48528837
5.01576877 6.66898182 7.83503921
3.88806631 6.01690722 15.82801940
5.48489678 3.31394413 16.37601556
5.29842674 2.67840458 13.73376684
8.09811487 7.61629869 16.38156698
1.18031360 3.55926450 15.75059888
1.57357789 6.32404750 14.59577122
7.15887068 4.36905062 17.83106542
4.94809943 5.69692100 17.96598637
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
5.98535316 2.25468948 13.17104896
0.79403024 0.16795797 14.49255261
7.49657227 8.37579993 16.28864718
1.42936906 2.61017845 15.77394363
1.07602482 6.00425110 15.37235430
7.92280237 4.96228619 17.98196943
5.22929167 5.56607144 18.94042019
3.58973918 6.65178280 16.63014966
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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) : 0.4231455E+04 (-0.2385397E+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 = 46115.29779114
-Hartree energ DENC = -76233.80921335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.41896525
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01963393
eigenvalues EBANDS = -1922.53164893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.45544445 eV
energy without entropy = 4231.43581052 energy(sigma->0) = 4231.44889980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4658928E+04 (-0.4559804E+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 = 46115.29779114
-Hartree energ DENC = -76233.80921335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.41896525
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01396032
eigenvalues EBANDS = -6581.45436269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.47294293 eV
energy without entropy = -427.48690324 energy(sigma->0) = -427.47759636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147025E+03 (-0.5124368E+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 = 46115.29779114
-Hartree energ DENC = -76233.80921335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.41896525
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03845798
eigenvalues EBANDS = -7096.18136540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.17544798 eV
energy without entropy = -942.21390596 energy(sigma->0) = -942.18826730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1230600E+02 (-0.1225945E+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 = 46115.29779114
-Hartree energ DENC = -76233.80921335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.41896525
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04054931
eigenvalues EBANDS = -7108.48945388
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.48144513 eV
energy without entropy = -954.52199444 energy(sigma->0) = -954.49496157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4039428E+00 (-0.4033719E+00)
number of electron 560.0000505 magnetization
augmentation part 51.8456680 magnetization
Broyden mixing:
rms(total) = 0.81044E+01 rms(broyden)= 0.80988E+01
rms(prec ) = 0.84168E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -76233.80921335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.41896525
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03977530
eigenvalues EBANDS = -7108.89262270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.88538796 eV
energy without entropy = -954.92516326 energy(sigma->0) = -954.89864639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1078845E+03 (-0.4702645E+02)
number of electron 560.0000427 magnetization
augmentation part 42.1998297 magnetization
Broyden mixing:
rms(total) = 0.37520E+01 rms(broyden)= 0.37496E+01
rms(prec ) = 0.37856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
1.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -77556.23650963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.11515203
PAW double counting = 45808.10186268 -45411.39964071
entropy T*S EENTRO = 0.07053018
eigenvalues EBANDS = -5738.66728168
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00092499 eV
energy without entropy = -847.07145517 energy(sigma->0) = -847.02443505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.5045524E+00 (-0.1442422E+01)
number of electron 560.0000425 magnetization
augmentation part 41.5263350 magnetization
Broyden mixing:
rms(total) = 0.14656E+01 rms(broyden)= 0.14653E+01
rms(prec ) = 0.14966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
1.2734 1.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -77779.26446623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.07894704
PAW double counting = 65285.71630415 -64888.65528670
entropy T*S EENTRO = 0.11038458
eigenvalues EBANDS = -5526.49721759
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49637262 eV
energy without entropy = -846.60675719 energy(sigma->0) = -846.53316748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.3505919E+00 (-0.1729504E+00)
number of electron 560.0000425 magnetization
augmentation part 41.7232196 magnetization
Broyden mixing:
rms(total) = 0.62770E+00 rms(broyden)= 0.62762E+00
rms(prec ) = 0.64657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
1.0523 1.0523 2.3003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -77891.55133801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.99955583
PAW double counting = 75156.51146358 -74759.48340014
entropy T*S EENTRO = 0.01637989
eigenvalues EBANDS = -5417.65340405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14578076 eV
energy without entropy = -846.16216066 energy(sigma->0) = -846.15124073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.9592486E-01 (-0.7346191E-01)
number of electron 560.0000426 magnetization
augmentation part 41.6878682 magnetization
Broyden mixing:
rms(total) = 0.12870E+00 rms(broyden)= 0.12865E+00
rms(prec ) = 0.14393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4253
2.4657 0.9269 1.1543 1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78010.00575446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.02572897
PAW double counting = 82274.77433453 -81878.19978097
entropy T*S EENTRO = 0.02062861
eigenvalues EBANDS = -5303.67997471
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04985590 eV
energy without entropy = -846.07048451 energy(sigma->0) = -846.05673211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.2766423E-01 (-0.1830094E-01)
number of electron 560.0000425 magnetization
augmentation part 41.6317727 magnetization
Broyden mixing:
rms(total) = 0.84206E-01 rms(broyden)= 0.84096E-01
rms(prec ) = 0.96738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
2.5290 1.3749 1.0273 0.9705 0.9705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78051.95840586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31395940
PAW double counting = 82760.64281533 -82364.13479265
entropy T*S EENTRO = 0.05001735
eigenvalues EBANDS = -5262.95074736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02219167 eV
energy without entropy = -846.07220902 energy(sigma->0) = -846.03886412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1205221E-01 (-0.5081885E-02)
number of electron 560.0000425 magnetization
augmentation part 41.6412385 magnetization
Broyden mixing:
rms(total) = 0.71263E-01 rms(broyden)= 0.71053E-01
rms(prec ) = 0.82420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2426
2.5489 1.4112 1.0544 0.8811 0.8811 0.6791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78070.11956729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.51292886
PAW double counting = 82583.47010722 -82186.87901020
entropy T*S EENTRO = 0.06384073
eigenvalues EBANDS = -5245.07340091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01013946 eV
energy without entropy = -846.07398019 energy(sigma->0) = -846.03141970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3849
total energy-change (2. order) :-0.5940103E-04 (-0.4757029E-02)
number of electron 560.0000426 magnetization
augmentation part 41.6356004 magnetization
Broyden mixing:
rms(total) = 0.82731E-01 rms(broyden)= 0.82192E-01
rms(prec ) = 0.98544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2156
2.5493 1.8260 0.9834 0.9834 0.9021 1.0000 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78075.16436779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.61680610
PAW double counting = 82521.50009077 -82124.90345441
entropy T*S EENTRO = 0.05723361
eigenvalues EBANDS = -5240.13146927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01019886 eV
energy without entropy = -846.06743247 energy(sigma->0) = -846.02927673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) : 0.1385740E-01 (-0.6386676E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6337878 magnetization
Broyden mixing:
rms(total) = 0.40440E-01 rms(broyden)= 0.39645E-01
rms(prec ) = 0.52697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
2.7079 2.6102 1.0671 1.0671 0.9291 0.9291 0.7741 0.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78090.77337628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.73096486
PAW double counting = 82274.53562450 -81877.89437064
entropy T*S EENTRO = 0.07966573
eigenvalues EBANDS = -5224.68981176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99634146 eV
energy without entropy = -846.07600718 energy(sigma->0) = -846.02289670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3966
total energy-change (2. order) : 0.1721678E-01 (-0.4439180E-04)
number of electron 560.0000424 magnetization
augmentation part 41.6330739 magnetization
Broyden mixing:
rms(total) = 0.61257E-01 rms(broyden)= 0.60990E-01
rms(prec ) = 0.82570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
2.6862 2.6124 1.0643 1.0643 0.9353 0.9353 0.7711 0.2255 0.0435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78107.68659918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83483006
PAW double counting = 82018.73823098 -81622.04001857
entropy T*S EENTRO = 0.12713547
eigenvalues EBANDS = -5207.96766555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97912467 eV
energy without entropy = -846.10626014 energy(sigma->0) = -846.02150316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.5496066E-02 (-0.5848583E-03)
number of electron 560.0000424 magnetization
augmentation part 41.6328548 magnetization
Broyden mixing:
rms(total) = 0.56569E-01 rms(broyden)= 0.56549E-01
rms(prec ) = 0.75961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
2.6969 2.5642 1.0628 1.0628 0.9761 0.9761 0.7999 0.3622 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78106.88487804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83509521
PAW double counting = 82029.32286078 -81632.62796687
entropy T*S EENTRO = 0.11315669
eigenvalues EBANDS = -5208.75785064
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98462074 eV
energy without entropy = -846.09777743 energy(sigma->0) = -846.02233963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) :-0.2070301E-02 (-0.1460244E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6332533 magnetization
Broyden mixing:
rms(total) = 0.45379E-01 rms(broyden)= 0.45354E-01
rms(prec ) = 0.62327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
2.6944 2.6247 0.8042 1.0559 1.0559 1.0568 1.0568 0.8227 0.8227 0.3407
0.2318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78107.01551830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83479170
PAW double counting = 82041.21386121 -81644.51903070
entropy T*S EENTRO = 0.10258188
eigenvalues EBANDS = -5208.61833895
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98669104 eV
energy without entropy = -846.08927292 energy(sigma->0) = -846.02088500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4038
total energy-change (2. order) :-0.6042878E-02 (-0.1478278E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6341640 magnetization
Broyden mixing:
rms(total) = 0.37419E-01 rms(broyden)= 0.37328E-01
rms(prec ) = 0.47478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
2.9057 2.4745 0.9906 1.0981 1.0981 1.1334 1.1334 0.9225 0.8329 0.8329
0.2325 0.3131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78113.46585659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85961672
PAW double counting = 82035.75910965 -81639.05652033
entropy T*S EENTRO = 0.07989215
eigenvalues EBANDS = -5202.18393765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99273392 eV
energy without entropy = -846.07262606 energy(sigma->0) = -846.01936463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3795
total energy-change (2. order) :-0.4830163E-02 (-0.3801329E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6369626 magnetization
Broyden mixing:
rms(total) = 0.30252E-01 rms(broyden)= 0.30147E-01
rms(prec ) = 0.36135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1153
2.8634 2.4705 1.0226 1.1111 1.1111 1.1263 1.1263 0.9152 0.8671 0.8671
0.4674 0.2323 0.3189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78119.61511515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87488502
PAW double counting = 82051.29972638 -81654.58594027
entropy T*S EENTRO = 0.06195938
eigenvalues EBANDS = -5196.04804157
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99756408 eV
energy without entropy = -846.05952346 energy(sigma->0) = -846.01821721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1980762E-02 (-0.4393800E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6361284 magnetization
Broyden mixing:
rms(total) = 0.30649E-01 rms(broyden)= 0.30627E-01
rms(prec ) = 0.35656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
2.9686 2.4763 1.0496 1.0884 1.0884 1.1320 1.1320 0.9158 0.8744 0.8744
0.7192 0.7192 0.2324 0.3158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78121.22417740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87819969
PAW double counting = 82061.48332924 -81664.77156292
entropy T*S EENTRO = 0.05637525
eigenvalues EBANDS = -5194.43667083
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99954484 eV
energy without entropy = -846.05592009 energy(sigma->0) = -846.01833659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3813
total energy-change (2. order) :-0.1314297E-02 (-0.3811251E-04)
number of electron 560.0000425 magnetization
augmentation part 41.6361594 magnetization
Broyden mixing:
rms(total) = 0.30353E-01 rms(broyden)= 0.30345E-01
rms(prec ) = 0.35328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2136
2.9081 2.4736 1.0756 1.7918 1.7918 1.1205 1.1205 1.1311 1.1311 0.9053
0.7432 0.7432 0.7194 0.2324 0.3162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78124.44962221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88800307
PAW double counting = 82050.84068155 -81654.12210732
entropy T*S EENTRO = 0.05253209
eigenvalues EBANDS = -5191.22530845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00085914 eV
energy without entropy = -846.05339123 energy(sigma->0) = -846.01836983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) :-0.5896623E-02 (-0.6437194E-04)
number of electron 560.0000425 magnetization
augmentation part 41.6357252 magnetization
Broyden mixing:
rms(total) = 0.21560E-01 rms(broyden)= 0.21517E-01
rms(prec ) = 0.26066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2170
3.0114 2.5331 1.0807 1.8054 1.8054 1.2450 1.2450 1.0807 1.0807 0.8762
0.8762 0.8447 0.7197 0.7197 0.2324 0.3162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78133.04770253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.89990887
PAW double counting = 82089.88099930 -81693.15758102
entropy T*S EENTRO = 0.04574664
eigenvalues EBANDS = -5182.64308915
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00675576 eV
energy without entropy = -846.05250240 energy(sigma->0) = -846.02200464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3795
total energy-change (2. order) :-0.8290898E-02 (-0.8238997E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6340249 magnetization
Broyden mixing:
rms(total) = 0.29375E-01 rms(broyden)= 0.29370E-01
rms(prec ) = 0.34689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
3.0039 2.5340 1.0803 1.7974 1.7974 1.2500 1.2500 1.0817 1.0817 0.8756
0.8756 0.8455 0.7229 0.7229 0.2324 0.3162 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78140.00998630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92680895
PAW double counting = 82089.14415809 -81692.42548041
entropy T*S EENTRO = 0.04415949
eigenvalues EBANDS = -5175.70966860
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01504666 eV
energy without entropy = -846.05920615 energy(sigma->0) = -846.02976649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1550988E-02 (-0.7839645E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6345232 magnetization
Broyden mixing:
rms(total) = 0.37319E-01 rms(broyden)= 0.37316E-01
rms(prec ) = 0.42650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0988
3.0000 2.5311 1.0801 1.7686 1.7686 1.2774 1.2774 1.0780 1.0780 0.8785
0.8785 0.8465 0.7186 0.7186 0.3162 0.2324 0.1869 0.1435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78140.22577149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92774302
PAW double counting = 82087.50173720 -81690.78361976
entropy T*S EENTRO = 0.04409521
eigenvalues EBANDS = -5175.49574396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01659765 eV
energy without entropy = -846.06069286 energy(sigma->0) = -846.03129605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4618859E-03 (-0.4697232E-04)
number of electron 560.0000425 magnetization
augmentation part 41.6345427 magnetization
Broyden mixing:
rms(total) = 0.39914E-01 rms(broyden)= 0.39913E-01
rms(prec ) = 0.45035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1057
3.0137 2.5585 1.7789 1.7789 1.0789 1.2940 1.2940 1.0791 1.0791 0.8660
0.8660 0.8303 0.7250 0.7250 0.5090 0.4914 0.4914 0.3162 0.2324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78140.49999862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92866427
PAW double counting = 82090.94659656 -81694.22934895
entropy T*S EENTRO = 0.04407220
eigenvalues EBANDS = -5175.22200712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01705953 eV
energy without entropy = -846.06113173 energy(sigma->0) = -846.03175027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3867
total energy-change (2. order) :-0.1578422E-02 (-0.2225704E-04)
number of electron 560.0000425 magnetization
augmentation part 41.6347158 magnetization
Broyden mixing:
rms(total) = 0.41883E-01 rms(broyden)= 0.41883E-01
rms(prec ) = 0.47018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0999
2.9899 2.5601 1.7650 1.7650 1.0699 0.8094 1.3060 1.3060 1.0685 1.0685
0.8934 0.8934 0.8066 0.7431 0.7431 0.6422 0.6422 0.2324 0.3162 0.3778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78141.94394767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92936225
PAW double counting = 82091.82771233 -81695.10859365
entropy T*S EENTRO = 0.04387647
eigenvalues EBANDS = -5173.78200982
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01863796 eV
energy without entropy = -846.06251443 energy(sigma->0) = -846.03326345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.1626899E-02 (-0.1289395E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6355204 magnetization
Broyden mixing:
rms(total) = 0.48456E-01 rms(broyden)= 0.48455E-01
rms(prec ) = 0.52728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1225
2.9971 2.5687 1.2833 1.1225 1.5843 1.5843 1.3857 1.3857 0.8428 0.8428
1.0735 1.0735 0.9110 0.9110 0.8263 0.7226 0.7226 0.5931 0.5931 0.2324
0.3162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78142.17297614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93022263
PAW double counting = 82094.42588677 -81697.70610234
entropy T*S EENTRO = 0.04436748
eigenvalues EBANDS = -5173.55337159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01701106 eV
energy without entropy = -846.06137854 energy(sigma->0) = -846.03180022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4254
total energy-change (2. order) : 0.2451960E-02 (-0.1965475E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6351877 magnetization
Broyden mixing:
rms(total) = 0.55135E-01 rms(broyden)= 0.55134E-01
rms(prec ) = 0.58649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
3.1529 1.7359 2.5729 1.1018 1.4262 1.4262 1.0194 1.0194 1.4999 1.4999
1.0137 1.0137 1.0840 1.0840 0.8971 0.8971 0.7518 0.7518 0.7837 0.2324
0.3162 0.5381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78141.81048562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93312862
PAW double counting = 82087.12393935 -81690.40557235
entropy T*S EENTRO = 0.04563680
eigenvalues EBANDS = -5173.91616802
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01455910 eV
energy without entropy = -846.06019590 energy(sigma->0) = -846.02977136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) : 0.3040412E-02 (-0.2651405E-03)
number of electron 560.0000426 magnetization
augmentation part 41.6360034 magnetization
Broyden mixing:
rms(total) = 0.51215E-01 rms(broyden)= 0.51211E-01
rms(prec ) = 0.53991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2482
3.6840 2.2735 2.6285 1.0992 2.1261 1.2058 1.2058 1.3646 1.3646 1.1793
1.1793 1.1473 1.1473 1.0151 1.0151 0.9537 0.7348 0.7348 0.7703 0.7703
0.2324 0.3162 0.5612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78142.41296046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92977631
PAW double counting = 82084.87428741 -81688.15300077
entropy T*S EENTRO = 0.04807428
eigenvalues EBANDS = -5173.31265759
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01151868 eV
energy without entropy = -846.05959296 energy(sigma->0) = -846.02754344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.8120756E-02 (-0.1897047E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6362597 magnetization
Broyden mixing:
rms(total) = 0.54392E-01 rms(broyden)= 0.54311E-01
rms(prec ) = 0.60166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2055
3.7077 2.3429 2.6444 1.0990 2.1028 1.2282 1.2282 1.3452 1.3452 1.1707
1.1707 1.1701 1.1701 0.9980 0.9980 0.9750 0.7290 0.7290 0.7573 0.7573
0.5611 0.3162 0.2324 0.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78143.98739246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94174846
PAW double counting = 82094.18591479 -81697.46566927
entropy T*S EENTRO = 0.07730017
eigenvalues EBANDS = -5171.77026174
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00339793 eV
energy without entropy = -846.08069809 energy(sigma->0) = -846.02916465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2510790E-02 (-0.1826622E-02)
number of electron 560.0000425 magnetization
augmentation part 41.6352539 magnetization
Broyden mixing:
rms(total) = 0.57157E-01 rms(broyden)= 0.57111E-01
rms(prec ) = 0.66537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
3.7073 2.3428 2.6444 1.0990 2.1023 1.2282 1.2282 1.3452 1.3452 1.1707
1.1707 1.1704 1.1704 0.9979 0.9979 0.9750 0.7290 0.7290 0.7573 0.7573
0.5611 0.3162 0.2324 0.0018 0.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78143.83685983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94388294
PAW double counting = 82093.75588979 -81697.03568185
entropy T*S EENTRO = 0.09290305
eigenvalues EBANDS = -5171.93598337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00088714 eV
energy without entropy = -846.09379019 energy(sigma->0) = -846.03185482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6201821E-03 (-0.1735896E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6353415 magnetization
Broyden mixing:
rms(total) = 0.57640E-01 rms(broyden)= 0.57636E-01
rms(prec ) = 0.67744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
3.7266 2.2843 2.6447 2.1874 1.0993 1.2128 1.2128 1.3991 1.3991 1.1890
1.1890 1.1145 1.1145 0.9983 0.9983 0.9249 0.7432 0.7432 0.7552 0.7552
0.5541 0.2324 0.3162 0.3787 0.2833 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78143.73301985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94289437
PAW double counting = 82094.31355777 -81697.59298816
entropy T*S EENTRO = 0.09481906
eigenvalues EBANDS = -5172.04049228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00026696 eV
energy without entropy = -846.09508602 energy(sigma->0) = -846.03187331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.5285827E-03 (-0.2630804E-04)
number of electron 560.0000425 magnetization
augmentation part 41.6354521 magnetization
Broyden mixing:
rms(total) = 0.52013E-01 rms(broyden)= 0.52012E-01
rms(prec ) = 0.61496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
3.6876 2.6724 1.9498 2.1838 1.4845 1.4845 1.1068 1.1723 1.1723 0.9824
1.1589 1.1589 1.0942 1.0942 0.9795 0.9795 0.9231 0.7321 0.7321 0.7546
0.7546 0.5647 0.2324 0.3162 0.4146 0.4146 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78143.89334245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94326122
PAW double counting = 82093.80128448 -81697.08109311
entropy T*S EENTRO = 0.09143913
eigenvalues EBANDS = -5171.87730694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00079554 eV
energy without entropy = -846.09223467 energy(sigma->0) = -846.03127525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) :-0.3062652E-02 ( 0.7590679E-04)
number of electron 560.0000425 magnetization
augmentation part 41.6354136 magnetization
Broyden mixing:
rms(total) = 0.36954E-01 rms(broyden)= 0.36917E-01
rms(prec ) = 0.42943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
4.0239 1.7461 2.6210 2.4057 1.2744 1.0907 1.4966 1.4966 1.1830 1.1830
1.1575 1.1575 1.0429 1.0429 1.0513 1.0513 0.8885 0.8885 0.6759 0.6759
0.7453 0.6680 0.6217 0.2324 0.3162 0.5028 0.5028 0.3775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78144.36363623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94498701
PAW double counting = 82094.34107544 -81697.62189758
entropy T*S EENTRO = 0.07801878
eigenvalues EBANDS = -5171.39736774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00385819 eV
energy without entropy = -846.08187697 energy(sigma->0) = -846.02986445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1343075E-02 (-0.1388615E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6347470 magnetization
Broyden mixing:
rms(total) = 0.31119E-01 rms(broyden)= 0.31105E-01
rms(prec ) = 0.37174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
4.5877 2.6959 1.7565 2.3268 1.2989 1.6661 1.6661 1.0918 1.1738 1.1738
1.2680 1.2680 1.0786 1.0786 1.0404 1.0404 0.8912 0.8912 0.8507 0.7248
0.7248 0.7135 0.7135 0.5342 0.5342 0.5623 0.2324 0.3162 0.3564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78145.59988035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95172998
PAW double counting = 82107.26158280 -81710.54491616
entropy T*S EENTRO = 0.07534154
eigenvalues EBANDS = -5170.16402121
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00520127 eV
energy without entropy = -846.08054281 energy(sigma->0) = -846.03031511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) :-0.1174052E-02 (-0.3472461E-04)
number of electron 560.0000425 magnetization
augmentation part 41.6340933 magnetization
Broyden mixing:
rms(total) = 0.22998E-01 rms(broyden)= 0.22987E-01
rms(prec ) = 0.28648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
5.6491 2.7828 1.6462 2.4146 1.3996 1.8110 1.8110 1.0930 1.1647 1.1647
1.1895 1.1895 1.0947 1.0947 1.1080 1.1080 0.9460 0.9460 0.9068 0.9068
0.7164 0.7164 0.7461 0.7461 0.5841 0.2324 0.3162 0.4988 0.4988 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78146.86841469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95355624
PAW double counting = 82116.77253916 -81720.05765238
entropy T*S EENTRO = 0.07357676
eigenvalues EBANDS = -5168.89494254
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00637532 eV
energy without entropy = -846.07995207 energy(sigma->0) = -846.03090090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4020
total energy-change (2. order) :-0.2006395E-02 ( 0.1353331E-04)
number of electron 560.0000425 magnetization
augmentation part 41.6338402 magnetization
Broyden mixing:
rms(total) = 0.16317E-01 rms(broyden)= 0.16289E-01
rms(prec ) = 0.20293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2521
6.1932 2.7218 2.4573 1.5183 1.5183 1.9614 1.9614 1.0934 1.1702 1.1702
1.2339 1.2339 1.3256 1.0931 1.0931 0.9795 0.9795 1.0408 1.0408 0.8586
0.8586 0.7173 0.7173 0.6909 0.6909 0.5753 0.2324 0.3162 0.5054 0.5054
0.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78148.22947916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95438003
PAW double counting = 82121.32738340 -81724.61332052
entropy T*S EENTRO = 0.06684585
eigenvalues EBANDS = -5167.52915345
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00838171 eV
energy without entropy = -846.07522757 energy(sigma->0) = -846.03066366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4038
total energy-change (2. order) :-0.1757339E-02 (-0.5726388E-04)
number of electron 560.0000425 magnetization
augmentation part 41.6339090 magnetization
Broyden mixing:
rms(total) = 0.14615E-01 rms(broyden)= 0.14588E-01
rms(prec ) = 0.17045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
6.4272 2.7803 2.4977 1.5168 1.5168 1.8468 1.8468 1.0936 1.1715 1.1715
1.2313 1.2313 1.1885 1.1885 1.2590 1.0727 1.0727 1.1360 0.9873 0.8035
0.8035 0.7668 0.7668 0.7154 0.7154 0.7112 0.5769 0.5055 0.5055 0.2324
0.3162 0.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78149.01882103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95487218
PAW double counting = 82120.62402559 -81723.91017052
entropy T*S EENTRO = 0.05972506
eigenvalues EBANDS = -5166.73473245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01013905 eV
energy without entropy = -846.06986411 energy(sigma->0) = -846.03004741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.5219540E-03 (-0.5073413E-04)
number of electron 560.0000425 magnetization
augmentation part 41.6336376 magnetization
Broyden mixing:
rms(total) = 0.95346E-02 rms(broyden)= 0.95281E-02
rms(prec ) = 0.12286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
6.7738 2.8347 1.5133 1.5133 2.4078 1.0937 1.7037 1.7037 1.6658 1.6658
1.1737 1.1737 1.2184 1.2184 1.1573 1.1573 1.0627 1.0627 1.0134 0.8855
0.8855 0.7641 0.7641 0.7051 0.7051 0.7027 0.5046 0.5046 0.2324 0.3162
0.5954 0.5613 0.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78149.31146095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95677450
PAW double counting = 82124.19277731 -81727.48125420
entropy T*S EENTRO = 0.05827149
eigenvalues EBANDS = -5166.44073129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01066101 eV
energy without entropy = -846.06893250 energy(sigma->0) = -846.03008484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) :-0.7308686E-03 ( 0.9931716E-06)
number of electron 560.0000425 magnetization
augmentation part 41.6334896 magnetization
Broyden mixing:
rms(total) = 0.75359E-02 rms(broyden)= 0.75271E-02
rms(prec ) = 0.10043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
6.8541 2.8138 1.5110 1.5110 2.2751 1.0937 1.7312 1.7312 1.8560 1.8560
1.1740 1.1740 1.2079 1.2079 1.4403 1.0619 1.0619 1.0630 1.0630 0.8579
0.8579 0.7502 0.7502 0.7125 0.7105 0.7105 0.6528 0.6528 0.5759 0.2324
0.3162 0.5046 0.5046 0.3624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78149.61316405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95692195
PAW double counting = 82123.95836385 -81727.24773672
entropy T*S EENTRO = 0.05521550
eigenvalues EBANDS = -5166.13595454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01139187 eV
energy without entropy = -846.06660737 energy(sigma->0) = -846.02979704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3849
total energy-change (2. order) :-0.6714967E-03 (-0.1395117E-04)
number of electron 560.0000425 magnetization
augmentation part 41.6334031 magnetization
Broyden mixing:
rms(total) = 0.78132E-02 rms(broyden)= 0.78071E-02
rms(prec ) = 0.10103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
6.8401 2.8253 1.5101 1.5101 2.3123 1.0938 1.7519 1.7519 1.9176 1.9176
1.1738 1.1738 1.2095 1.2095 1.3346 1.0281 1.0281 1.0801 1.0801 0.8973
0.8973 0.7060 0.7060 0.7080 0.7080 0.7470 0.7470 0.7081 0.5046 0.5046
0.2324 0.3162 0.5785 0.5273 0.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78149.84993501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95709820
PAW double counting = 82122.31724629 -81725.60719783
entropy T*S EENTRO = 0.05284232
eigenvalues EBANDS = -5165.89707948
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01206337 eV
energy without entropy = -846.06490569 energy(sigma->0) = -846.02967748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2706805E-03 (-0.2189255E-04)
number of electron 560.0000425 magnetization
augmentation part 41.6334236 magnetization
Broyden mixing:
rms(total) = 0.82625E-02 rms(broyden)= 0.82615E-02
rms(prec ) = 0.10594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2252
6.8354 2.8078 1.5101 1.5101 2.2637 1.7719 1.7719 1.0938 1.9055 1.9055
1.1736 1.1736 1.2037 1.2037 1.4494 1.0361 1.0361 1.0724 1.0724 0.8012
0.8012 0.8789 0.8789 0.7073 0.7073 0.7435 0.7435 0.7102 0.5046 0.5046
0.5985 0.5721 0.2324 0.3162 0.2472 0.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78149.91303728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95646812
PAW double counting = 82122.22880525 -81725.51854276
entropy T*S EENTRO = 0.05200459
eigenvalues EBANDS = -5165.83299410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01233405 eV
energy without entropy = -846.06433864 energy(sigma->0) = -846.02966891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2692185E-04 (-0.1112103E-04)
number of electron 560.0000425 magnetization
augmentation part 41.6334404 magnetization
Broyden mixing:
rms(total) = 0.79588E-02 rms(broyden)= 0.79587E-02
rms(prec ) = 0.10360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1951
6.8439 2.8239 1.5101 1.5101 2.2845 1.7710 1.7710 1.8916 1.8916 1.0938
1.1735 1.1735 1.2007 1.2007 1.3485 1.0437 1.0437 1.0840 1.0840 0.8900
0.8900 0.8040 0.8040 0.7080 0.7080 0.7435 0.7435 0.7151 0.5047 0.5047
0.5988 0.5727 0.2324 0.3162 0.3309 0.3625 0.0457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78149.91728464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95654205
PAW double counting = 82122.19449722 -81725.48426345
entropy T*S EENTRO = 0.05198876
eigenvalues EBANDS = -5165.82880306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01236097 eV
energy without entropy = -846.06434974 energy(sigma->0) = -846.02969056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) :-0.2266177E-05 (-0.1203348E-06)
number of electron 560.0000425 magnetization
augmentation part 41.6334404 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46115.29779114
-Hartree energ DENC = -78149.91751506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95643455
PAW double counting = 82122.22943133 -81725.51916839
entropy T*S EENTRO = 0.05198382
eigenvalues EBANDS = -5165.82849162
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01236324 eV
energy without entropy = -846.06434706 energy(sigma->0) = -846.02969118
--------------------------------------------------------------------------------------------------------
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 -90.0888 2 -90.1846 3 -89.9148 4 -90.0382 5 -89.8023
6 -90.2083 7 -90.0863 8 -89.9979 9 -90.1347 10 -89.4532
11 -90.0187 12 -90.1314 13 -90.1980 14 -89.9007 15 -90.2325
16 -90.1643 17 -90.7961 18 -90.0490 19 -90.0775 20 -90.1795
21 -90.0923 22 -90.0309 23 -90.0681 24 -90.3674 25 -90.0325
26 -90.2667 27 -90.1790 28 -90.8904 29 -90.4792 30 -90.2545
31 -90.2917 32 -75.5784 33 -76.0364 34 -76.0833 35 -75.7597
36 -76.5789 37 -75.8530 38 -76.0797 39 -75.3217 40 -76.0952
41 -75.9251 42 -76.0995 43 -75.4418 44 -76.0197 45 -76.0602
46 -76.0289 47 -76.3531 48 -75.6003 49 -75.7680 50 -76.0394
51 -75.6521 52 -76.5603 53 -75.9761 54 -76.0921 55 -75.9120
56 -76.0837 57 -75.9882 58 -76.0821 59 -76.0164 60 -75.9590
61 -75.9320 62 -76.1784 63 -75.5956 64 -76.2229 65 -76.0736
66 -76.5488 67 -76.6241 68 -76.1637 69 -76.0422 70 -76.2217
71 -76.1082 72 -76.0332 73 -76.0849 74 -76.2025 75 -76.0929
76 -76.3579 77 -76.1252 78 -75.9842 79 -75.6239 80 -75.8437
81 -76.0369 82 -76.1966 83 -76.6202 84 -75.9834 85 -76.0833
86 -76.5844 87 -76.0916 88 -76.2213 89 -76.0689 90 -76.1237
91 -76.0097 92 -75.6291 93 -76.0340 94 -76.0804 95 -75.8531
96 -75.9813 97 -75.9916 98 -75.9839 99 -75.4295 100 -75.4650
101 -76.2602 102 -39.0655 103 -40.8148 104 -39.1024 105 -40.7883
106 -39.0680 107 -40.8492 108 -39.1036 109 -40.8484 110 -39.9864
111 -40.0534 112 -40.2426 113 -39.8257 114 -39.5610 115 -39.7254
116 -39.9652 117 -39.4682
E-fermi : -2.0593 XC(G=0): -6.1451 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7222 2.00000
3 -21.5378 2.00000
4 -21.4490 2.00000
5 -21.4275 2.00000
6 -21.4164 2.00000
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11 -21.2207 2.00000
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100 -8.5773 2.00000
101 -8.5051 2.00000
102 -8.4888 2.00000
103 -8.3575 2.00000
104 -8.1747 2.00000
105 -8.1555 2.00000
106 -8.1391 2.00000
107 -8.1109 2.00000
108 -8.1003 2.00000
109 -8.0815 2.00000
110 -8.0498 2.00000
111 -7.9843 2.00000
112 -7.9679 2.00000
113 -7.9162 2.00000
114 -7.9048 2.00000
115 -7.8778 2.00000
116 -7.8561 2.00000
117 -7.8092 2.00000
118 -7.7573 2.00000
119 -7.7331 2.00000
120 -7.7123 2.00000
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122 -7.6043 2.00000
123 -7.5958 2.00000
124 -7.5745 2.00000
125 -7.5588 2.00000
126 -7.5312 2.00000
127 -7.5130 2.00000
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130 -7.3870 2.00000
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132 -7.3301 2.00000
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134 -7.2758 2.00000
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139 -6.7624 2.00000
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147 -5.5079 2.00000
148 -5.4737 2.00000
149 -5.4432 2.00000
150 -5.4213 2.00000
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152 -5.3628 2.00000
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154 -5.3247 2.00000
155 -5.2958 2.00000
156 -5.2789 2.00000
157 -5.2391 2.00000
158 -5.2122 2.00000
159 -5.2005 2.00000
160 -5.1840 2.00000
161 -5.1663 2.00000
162 -5.0877 2.00000
163 -5.0813 2.00000
164 -5.0740 2.00000
165 -5.0347 2.00000
166 -5.0079 2.00000
167 -4.9816 2.00000
168 -4.9732 2.00000
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170 -4.9287 2.00000
171 -4.9072 2.00000
172 -4.8807 2.00000
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175 -4.7990 2.00000
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178 -4.7271 2.00000
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180 -4.6943 2.00000
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182 -4.6304 2.00000
183 -4.6024 2.00000
184 -4.5921 2.00000
185 -4.5563 2.00000
186 -4.5438 2.00000
187 -4.5250 2.00000
188 -4.5060 2.00000
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190 -4.4765 2.00000
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194 -4.3881 2.00000
195 -4.3632 2.00000
196 -4.3083 2.00000
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198 -4.2832 2.00000
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201 -4.1998 2.00000
202 -4.1681 2.00000
203 -4.1500 2.00000
204 -4.1332 2.00000
205 -4.1183 2.00000
206 -4.1091 2.00000
207 -4.0624 2.00000
208 -4.0504 2.00000
209 -3.9919 2.00000
210 -3.9859 2.00000
211 -3.9399 2.00000
212 -3.9205 2.00000
213 -3.9040 2.00000
214 -3.8840 2.00000
215 -3.8667 2.00000
216 -3.8593 2.00000
217 -3.8317 2.00000
218 -3.8259 2.00000
219 -3.7897 2.00000
220 -3.7523 2.00000
221 -3.7356 2.00000
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224 -3.6403 2.00000
225 -3.6280 2.00000
226 -3.5938 2.00000
227 -3.5841 2.00000
228 -3.5524 2.00000
229 -3.5205 2.00000
230 -3.4938 2.00000
231 -3.4795 2.00000
232 -3.4772 2.00000
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234 -3.4453 2.00000
235 -3.4307 2.00000
236 -3.3934 2.00000
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238 -3.3768 2.00000
239 -3.3383 2.00000
240 -3.3172 2.00000
241 -3.2930 2.00000
242 -3.2766 2.00000
243 -3.2300 2.00000
244 -3.2263 2.00000
245 -3.2090 2.00000
246 -3.1837 2.00000
247 -3.1796 2.00000
248 -3.1605 2.00000
249 -3.1171 2.00000
250 -3.1066 2.00000
251 -3.0942 2.00000
252 -3.0694 2.00000
253 -3.0594 2.00000
254 -3.0434 2.00000
255 -3.0077 2.00000
256 -2.9867 2.00000
257 -2.9827 2.00000
258 -2.9424 2.00000
259 -2.9140 2.00000
260 -2.9045 2.00000
261 -2.9004 2.00000
262 -2.8521 2.00000
263 -2.8287 2.00000
264 -2.7962 2.00000
265 -2.7695 2.00001
266 -2.7234 2.00003
267 -2.6963 2.00006
268 -2.6860 2.00009
269 -2.6675 2.00015
270 -2.6402 2.00032
271 -2.5944 2.00102
272 -2.5808 2.00141
273 -2.5619 2.00218
274 -2.5334 2.00405
275 -2.4983 2.00810
276 -2.4841 2.01049
277 -2.4007 2.03648
278 -2.2455 2.03283
279 -2.2154 1.96993
280 -2.1901 1.88589
281 2.7596 -0.00000
282 3.0231 -0.00000
283 3.5620 0.00000
284 3.9593 0.00000
285 4.2611 0.00000
286 4.2775 0.00000
287 4.4707 0.00000
288 4.5394 0.00000
289 4.7254 0.00000
290 4.8680 0.00000
291 4.9220 0.00000
292 4.9930 0.00000
293 5.0447 0.00000
294 5.1894 0.00000
295 5.2097 0.00000
296 5.2918 0.00000
297 5.4072 0.00000
298 5.4460 0.00000
299 5.4505 0.00000
300 5.5459 0.00000
301 5.6246 0.00000
302 5.6581 0.00000
303 5.7852 0.00000
304 5.8395 0.00000
305 5.9416 0.00000
306 6.0012 0.00000
307 6.0637 0.00000
308 6.1473 0.00000
309 6.1625 0.00000
310 6.1776 0.00000
311 6.2066 0.00000
312 6.2366 0.00000
313 6.3420 0.00000
314 6.3750 0.00000
315 6.4120 0.00000
316 6.4155 0.00000
317 6.4790 0.00000
318 6.5029 0.00000
319 6.5261 0.00000
320 6.5688 0.00000
321 6.5743 0.00000
322 6.6295 0.00000
323 6.6433 0.00000
324 6.6643 0.00000
325 6.7232 0.00000
326 6.7687 0.00000
327 6.7811 0.00000
328 6.8186 0.00000
329 6.8439 0.00000
330 6.8813 0.00000
331 6.9100 0.00000
332 6.9196 0.00000
333 6.9920 0.00000
334 7.0214 0.00000
335 7.0391 0.00000
336 7.0812 0.00000
337 7.0931 0.00000
338 7.1068 0.00000
339 7.1408 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.0127 2.00000
2 -21.6350 2.00000
3 -21.5987 2.00000
4 -21.5204 2.00000
5 -21.4728 2.00000
6 -21.3820 2.00000
7 -21.3651 2.00000
8 -21.3334 2.00000
9 -21.2609 2.00000
10 -21.2378 2.00000
11 -21.2333 2.00000
12 -21.1957 2.00000
13 -21.1535 2.00000
14 -21.1207 2.00000
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16 -20.9353 2.00000
17 -20.8806 2.00000
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22 -20.6036 2.00000
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24 -20.5224 2.00000
25 -20.5116 2.00000
26 -20.4405 2.00000
27 -20.3856 2.00000
28 -20.3798 2.00000
29 -20.2907 2.00000
30 -20.2880 2.00000
31 -20.2591 2.00000
32 -20.2360 2.00000
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34 -20.1221 2.00000
35 -20.0614 2.00000
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38 -19.9713 2.00000
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40 -19.8909 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.770 37.361 -0.003 -0.002 -0.001 -0.005 -0.004 -0.003
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total augmentation occupancy 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 57559.79935 57660.31526-69105.00567 -16.01377 313.42545 -176.92964
Hartree 67701.43801 67424.77665-56979.12807 21.36817 303.05211 -75.76716
E(xc) -2610.15877 -2608.16564 -2609.83855 0.85373 -0.08711 -0.40138
Local ************************118191.90521 16.79651 -619.83324 212.69475
n-local -802.82193 -794.59839 -776.99747 -10.32596 -0.51051 -2.89197
augment 337.16947 330.78018 328.64408 -0.23131 0.25547 2.88670
Kinetic 10558.85742 10456.96704 10419.71838 -5.47565 2.01944 42.99925
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8789029 -30.3760853 -47.1049083 6.9717089 -1.6783877 2.5905553
in kB -12.8771302 -21.8781214 -33.9269163 5.0213150 -1.2088447 1.8658258
external PRESSURE = -22.8940560 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.145E+01 0.568E+01 -.492E+03 -.130E+01 -.206E+02 0.482E+03 -.204E+00 0.149E+02 0.105E+02 0.586E-02 -.282E-01 0.463E-01
-.548E+02 0.821E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.437E+01 0.288E+02 -.168E+02 -.311E-02 -.130E-01 -.528E-01
-.600E+02 -.361E+02 0.816E+02 0.751E+02 0.481E+02 -.945E+02 -.151E+02 -.120E+02 0.126E+02 -.964E-02 0.126E-01 0.124E+00
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 0.321E-02 0.133E-01 0.129E+00
-.109E+03 0.596E+02 -.644E+03 0.128E+03 -.673E+02 0.652E+03 -.189E+02 0.768E+01 -.756E+01 0.704E-02 0.112E-01 0.255E-01
0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.172E+00 0.150E+02 0.359E+01 -.880E-02 -.117E-01 0.555E-01
0.459E+02 0.641E+02 -.178E+03 -.596E+02 -.775E+02 0.162E+03 0.130E+02 0.137E+02 0.173E+02 0.106E-01 -.540E-02 0.938E-01
0.125E+01 -.921E+02 0.655E+03 -.341E+01 0.113E+03 -.651E+03 0.206E+01 -.205E+02 -.418E+01 -.823E-02 0.745E-02 0.529E-01
0.275E+02 0.174E+02 -.388E+03 -.375E+02 -.110E+02 0.400E+03 0.998E+01 -.640E+01 -.122E+02 0.828E-03 0.232E-02 0.770E-01
-.358E+02 0.230E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.970E+01 0.740E+01 -.147E+02 -.110E-01 -.913E-02 0.137E+00
0.708E+02 -.103E+03 -.642E+03 -.873E+02 0.100E+03 0.621E+03 0.165E+02 0.388E+01 0.214E+02 -.143E-01 -.424E-01 0.256E-01
-.232E+02 -.525E+02 0.302E+03 0.289E+02 0.656E+02 -.314E+03 -.570E+01 -.131E+02 0.111E+02 0.465E-02 -.410E-02 0.122E+00
0.375E+02 -.131E+03 -.860E+03 -.134E+02 0.117E+03 0.865E+03 -.242E+02 0.165E+02 -.191E+01 -.325E-02 -.375E-01 -.522E-01
0.684E+02 0.970E+02 -.915E+03 -.708E+02 -.101E+03 0.929E+03 0.178E+01 0.417E+01 -.134E+02 0.235E-01 0.449E-01 -.293E-01
0.132E+02 -.170E+02 -.505E+03 -.343E+02 0.426E+02 0.498E+03 0.211E+02 -.257E+02 0.663E+01 -.546E-01 0.368E-01 0.349E-01
-.780E+02 -.167E+03 -.945E+03 0.106E+03 0.161E+03 0.971E+03 -.276E+02 0.649E+01 -.261E+02 -.987E-02 -.389E-01 -.335E-01
-.111E+03 0.840E+01 -.923E+03 0.134E+03 0.224E+02 0.933E+03 -.226E+02 -.309E+02 -.103E+02 0.177E-01 0.149E-01 -.540E-01
0.830E+02 -.146E+03 -.683E+03 -.954E+02 0.168E+03 0.656E+03 0.122E+02 -.219E+02 0.276E+02 0.280E-01 -.470E-01 0.162E-02
-.109E+03 0.961E+02 -.919E+03 0.102E+03 -.130E+03 0.929E+03 0.677E+01 0.346E+02 -.101E+02 -.204E-02 0.112E-01 -.963E-01
0.138E+03 -.135E+03 -.851E+03 -.166E+03 0.156E+03 0.839E+03 0.279E+02 -.207E+02 0.139E+02 0.427E-01 -.466E-01 -.933E-01
-.122E+02 -.496E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.537E+00 0.678E-02 0.193E-01 -.662E-02
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.317E-02 -.643E-03 -.149E-01
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.126E+00 0.710E-02 0.117E-01 -.855E-02
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.304E-02 -.387E-02 -.145E-01
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.480E+00 0.197E-02 0.896E-02 -.741E-02
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.547E-03 -.769E-03 -.138E-01
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 0.154E-02 0.629E-02 -.751E-02
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.803E-03 -.231E-02 -.142E-01
-.283E+02 0.391E+02 -.277E+02 0.336E+02 -.423E+02 0.230E+02 -.534E+01 0.325E+01 0.465E+01 -.967E-02 0.582E-02 0.127E-01
0.453E+02 0.542E+02 -.947E+02 -.511E+02 -.589E+02 0.913E+02 0.577E+01 0.464E+01 0.342E+01 0.347E-02 0.141E-02 -.963E-03
0.484E+02 -.746E+02 -.145E+03 -.533E+02 0.811E+02 0.145E+03 0.500E+01 -.654E+01 0.556E+00 -.223E-02 -.219E-02 -.561E-02
-.253E+02 0.744E+02 -.160E+03 0.275E+02 -.821E+02 0.160E+03 -.223E+01 0.776E+01 -.304E+00 0.415E-02 0.499E-03 -.978E-02
0.261E+02 -.457E+01 -.195E+03 -.305E+02 0.207E+01 0.201E+03 0.433E+01 0.254E+01 -.640E+01 0.628E-02 -.273E-02 -.102E-01
-.793E+02 -.466E+02 -.161E+03 0.854E+02 0.512E+02 0.162E+03 -.643E+01 -.468E+01 -.133E+01 -.267E-01 -.198E-01 -.201E-01
-.544E+01 -.385E+01 -.188E+03 0.681E+01 0.322E+01 0.192E+03 -.172E+01 0.751E+00 -.666E+01 0.816E-02 -.647E-02 -.249E-01
0.367E+02 -.695E+02 -.194E+03 -.373E+02 0.709E+02 0.196E+03 0.147E+01 -.347E+01 -.466E+01 0.129E-02 -.651E-02 -.119E-01
-----------------------------------------------------------------------------------------------
-.862E+02 -.865E+02 0.463E+02 -.149E-12 0.441E-12 0.506E-11 0.862E+02 0.865E+02 -.514E+02 0.308E-01 -.697E-01 0.521E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.008124 0.106854 0.260926
3.58959 1.21708 7.20073 -0.065051 -0.050641 0.113543
2.96040 0.86858 14.27225 0.061352 0.020977 0.003337
0.92656 3.88259 3.51145 -0.011208 -0.032489 0.127056
0.85831 3.73111 10.84176 -0.060393 0.376951 -0.374783
3.37277 3.62283 5.36114 0.002108 0.010894 0.091063
3.32616 3.41412 12.59318 0.085705 0.296306 0.342454
1.20356 6.15965 8.95365 -0.099299 -0.185233 0.361572
3.64701 6.09212 7.18926 -0.001556 0.003761 0.218025
3.12012 5.83353 14.43682 -0.751616 -0.385494 -1.383770
1.05408 8.74028 3.43899 0.000075 0.008753 0.125472
0.80825 8.54511 10.86511 0.292131 -0.134110 0.056021
3.45220 8.50379 5.35799 -0.009372 -0.033491 0.085663
3.31982 8.18720 12.62653 -0.009009 -0.059654 0.040289
6.03615 1.69686 9.06506 0.024702 -0.024726 -0.031047
8.42030 0.97298 7.22532 0.082789 -0.006422 0.081452
7.92253 1.18942 14.44753 -0.107333 -0.026522 0.013735
5.76205 3.60490 3.48479 0.045698 -0.017294 0.158101
5.79472 4.14746 10.80471 -0.300489 0.803017 -0.109630
8.20043 3.39586 5.38124 0.028954 0.028918 0.090724
8.11479 3.44510 12.56166 0.008933 0.010991 0.010861
6.10805 6.62384 9.02796 -0.071955 -0.059305 0.280085
8.48264 5.90085 7.15209 0.059084 0.041343 0.194355
7.94408 6.39524 15.28792 -0.593431 -0.128218 0.073529
5.83325 8.48218 3.46283 0.039029 0.005739 0.162782
5.69748 9.02149 10.85720 0.349494 -0.669367 0.708805
8.29882 8.29484 5.30974 0.005341 -0.000233 0.077376
8.14625 8.34493 12.77076 -0.040483 -0.022222 0.045128
9.39676 3.78432 15.24326 0.065241 0.002393 -0.050823
5.30501 2.11702 15.28940 -0.082514 0.534203 0.273842
5.87370 4.85935 16.88446 1.449731 -1.072689 -1.292997
0.64439 0.17696 2.42622 -0.007842 0.004010 -0.028524
0.74100 0.30869 10.27768 -0.124600 0.041910 -0.151124
2.88448 2.37469 6.29324 -0.003789 0.053020 -0.051821
2.98064 1.83335 12.94892 -0.009207 0.107650 -0.007275
1.45151 2.64674 2.52576 0.007138 0.020330 -0.043789
1.46876 2.72366 9.72716 -0.028727 -0.190809 -0.170537
4.02164 4.79926 6.28100 0.017754 -0.119404 -0.091007
3.46082 4.31600 13.96976 -0.012102 -0.262178 -0.240909
4.47974 3.03892 4.31776 0.060715 -0.018351 -0.073667
4.31661 3.68215 11.26569 -0.462336 -0.656560 1.366621
2.11706 4.27240 4.55941 -0.077170 0.023999 -0.066684
1.88149 3.95910 12.04812 -0.054033 -0.001387 -0.011043
2.55190 0.71329 8.35220 0.069130 -0.007261 -0.102325
1.47180 0.72348 14.92424 -0.021596 0.003397 0.026502
0.08341 1.43866 7.87971 -0.077231 0.014612 -0.120584
8.73181 2.25295 15.41021 0.009335 0.036089 0.053391
0.44175 5.09899 2.57529 -0.005618 0.010748 -0.026531
0.63773 5.16482 10.10864 -0.226599 0.164795 -0.448910
2.95125 7.26048 6.28911 -0.019416 0.092378 -0.094414
3.65728 6.69878 13.15538 0.042418 0.338365 -0.152410
1.56248 7.45987 2.50371 0.005150 -0.024599 -0.039157
1.35048 7.61258 9.66019 -0.028499 0.071475 -0.042059
4.05657 9.69745 6.29069 0.020747 -0.073360 -0.065765
3.63319 9.19290 13.86827 -0.018314 -0.047387 -0.045594
4.59099 7.91576 4.35308 0.056366 0.003285 -0.056627
4.23281 8.50859 11.33557 0.386101 0.183314 -0.420004
2.22236 9.13945 4.50719 -0.064012 0.025014 -0.062273
1.77259 8.44848 12.17497 0.011911 -0.014997 -0.001728
2.64685 5.65476 8.40204 0.088216 0.025815 -0.145911
0.22681 6.28753 7.66557 -0.052191 0.053367 -0.148037
9.07818 5.29851 15.87539 -0.157551 0.005731 0.061636
5.38392 9.65427 2.45359 0.012196 -0.005817 -0.044283
5.55520 0.81078 10.34841 0.096456 -0.024035 0.159161
7.91224 1.92803 6.01403 -0.030183 0.064642 -0.046992
7.62040 1.94978 13.02189 0.011836 0.025536 -0.008661
6.28554 2.33641 2.54176 -0.009131 0.004429 -0.042060
6.36658 3.19261 9.61539 0.076260 -0.105210 0.086367
8.51294 4.36385 6.64820 -0.010841 -0.134177 -0.122442
8.92883 4.18732 13.73167 -0.014002 0.003997 0.051345
9.44878 3.23774 4.36018 0.099181 -0.019640 -0.083002
9.16950 3.21020 11.41731 1.179793 -0.303298 -1.844488
6.92645 3.97821 4.56292 -0.089741 0.020643 -0.070374
6.82991 4.25685 12.05437 -0.008473 0.019088 -0.008251
7.34095 0.97883 8.43504 -0.049612 0.015232 -0.009537
6.50850 0.93768 15.25948 -0.108364 0.242464 0.084785
4.89956 1.84076 7.92183 0.018284 0.001428 -0.009958
3.84095 1.43989 15.53316 0.173770 0.060447 0.047590
5.34721 4.79373 2.48188 -0.006110 0.019239 -0.070229
5.67529 5.67096 10.26805 -0.163734 0.096020 -0.408490
7.99725 6.80777 5.89551 -0.036468 0.075588 -0.085026
8.05915 7.00445 13.73576 -0.046205 -0.087795 0.161982
6.32564 7.19929 2.52386 0.006371 -0.007246 -0.043719
6.26555 8.12359 9.63228 -0.000191 0.072323 -0.152359
8.61515 9.23336 6.60173 0.009158 -0.075516 -0.073379
8.63013 9.53529 13.90248 -0.007302 0.019641 0.013473
9.54610 8.16156 4.28925 0.104350 -0.015952 -0.070706
9.07397 8.10290 11.39116 -0.746102 0.250828 1.718242
7.02883 8.89158 4.49465 -0.101397 0.050833 -0.087941
6.70813 8.85027 12.16560 -0.011280 0.015788 -0.006937
7.51065 6.08997 8.43386 0.020008 -0.021526 -0.096695
6.51061 5.58598 15.48529 -0.080699 0.329740 0.801348
5.01577 6.66898 7.83504 -0.046458 0.013260 -0.136924
3.88807 6.01691 15.82802 -0.030212 1.922706 3.465605
5.48490 3.31394 16.37602 -0.529005 0.255667 -0.042717
5.29843 2.67840 13.73377 -0.006580 -0.040187 0.068674
8.09811 7.61630 16.38157 0.005313 -0.016787 -0.007098
1.18031 3.55926 15.75060 -0.052933 -0.040617 0.006518
1.57358 6.32405 14.59577 -0.159038 0.093417 0.063498
7.15887 4.36905 17.83107 0.566369 0.336157 0.399555
4.94810 5.69692 17.96599 0.168592 -0.128803 1.961290
0.95210 1.12076 2.52247 0.000194 -0.023756 -0.001276
1.89314 2.93082 1.70904 0.007457 -0.016494 0.014045
0.88183 5.99330 2.57623 0.005488 -0.001745 0.006346
1.99364 7.70856 1.66965 -0.000025 -0.009378 0.029658
5.71907 0.84666 2.54068 0.003990 -0.016487 -0.015439
6.66177 2.60193 1.68657 0.005101 -0.012008 0.017061
5.72170 5.71592 2.54705 0.013584 0.011198 0.006614
6.71525 7.45201 1.67072 0.010131 -0.014364 0.025942
5.98535 2.25469 13.17105 -0.048200 -0.004975 0.047671
0.79403 0.16796 14.49255 -0.040469 -0.024516 -0.021160
7.49657 8.37580 16.28865 0.043708 -0.042722 -0.016139
1.42937 2.61018 15.77394 -0.004139 0.048174 -0.020482
1.07602 6.00425 15.37235 -0.078452 0.032996 -0.013276
7.92280 4.96229 17.98197 -0.389530 -0.124280 -0.135037
5.22929 5.56607 18.94042 -0.336790 0.119257 -2.093849
3.58974 6.65178 16.63015 0.891392 -2.109402 -2.700426
-----------------------------------------------------------------------------------
total drift: 0.013135 0.001705 0.080719
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0123632397 eV
energy without entropy= -846.0643470571 energy(sigma->0) = -846.02969118
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.504 2.122
4 0.627 0.983 0.504 2.113
5 0.623 0.994 0.529 2.146
6 0.619 0.975 0.509 2.103
7 0.603 0.916 0.462 1.981
8 0.620 0.983 0.518 2.121
9 0.619 0.979 0.513 2.111
10 0.634 1.004 0.520 2.158
11 0.627 0.983 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 2.046
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 2.133
24 0.615 0.921 0.446 1.982
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 1.927
29 0.622 0.949 0.467 2.038
30 0.621 0.955 0.477 2.053
31 0.607 0.898 0.430 1.935
32 1.239 2.975 0.009 4.222
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.975 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.235 2.991 0.006 4.231
40 1.235 2.990 0.006 4.230
41 1.234 2.975 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.236 3.005 0.006 4.247
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 2.960 0.006 4.202
48 1.239 2.973 0.009 4.221
49 1.232 2.999 0.005 4.236
50 1.235 2.988 0.006 4.228
51 1.239 2.988 0.006 4.234
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 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.242 2.949 0.006 4.197
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
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 2.946 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 4.221
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 4.197
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 4.188
87 1.229 3.009 0.004 4.243
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.240 2.942 0.006 4.188
93 1.231 3.007 0.005 4.242
94 1.239 2.949 0.008 4.196
95 1.226 2.982 0.004 4.212
96 1.247 2.976 0.011 4.233
97 1.243 2.952 0.011 4.206
98 1.247 2.954 0.011 4.212
99 1.244 2.965 0.011 4.220
100 1.245 2.944 0.010 4.198
101 1.248 2.921 0.010 4.179
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 0.148 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 0.004 0.000 0.144
117 0.125 0.004 0.000 0.129
--------------------------------------------------
tot 108.08 239.10 16.04 363.21
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1124.188
User time (sec): 874.256
System time (sec): 249.931
Elapsed time (sec): 1125.007
Maximum memory used (kb): 954344.
Average memory used (kb): N/A
Minor page faults: 376539
Major page faults: 0
Voluntary context switches: 31670