iterations/neb0_image04_iter21_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 02:25:35
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 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.348 0.537- 39 1.64 43 1.64 35 1.66 41 1.68
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.331 0.592 0.618- 39 1.61 99 1.64 51 1.65 94 1.70
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.656 0.651- 92 1.63 97 1.65 82 1.66 62 1.69
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.216 0.650- 95 1.62 78 1.63 96 1.66 76 1.69
31 0.575 0.511 0.702- 92 1.64 95 1.64 100 1.70 94 1.74
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.66
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.438 0.595- 10 1.61 7 1.64
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.68
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.378 0.687 0.564- 14 1.62 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.865 0.520- 12 1.63 14 1.63
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.539 0.679- 29 1.67 24 1.69
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.58 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.69
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.719 0.585- 28 1.65 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.669 0.578 0.652- 24 1.63 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.424 0.592 0.680- 10 1.70 31 1.74
95 0.561 0.344 0.693- 30 1.62 31 1.64
96 0.542 0.269 0.583- 110 0.98 30 1.66
97 0.830 0.779 0.699- 112 0.98 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.173 0.645 0.628- 114 0.98 10 1.64
100 0.669 0.498 0.763- 115 0.98 31 1.70
101 0.411 0.654 0.784- 116 0.97 117 0.97
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.228 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.98
113 0.149 0.269 0.675- 98 0.98
114 0.119 0.613 0.660- 99 0.98
115 0.765 0.526 0.767- 100 0.98
116 0.494 0.611 0.797- 101 0.97
117 0.401 0.661 0.743- 101 0.97
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)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.302381470 0.087950170 0.608679280
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343607490 0.347512970 0.536639780
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.330901440 0.591711970 0.618391360
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.343937880 0.838980550 0.539051010
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.814017780 0.121625760 0.616688000
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836238580 0.352879710 0.535811650
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.816949240 0.655973580 0.651064800
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839480690 0.856209840 0.544536620
0.965111090 0.386964560 0.650728880
0.542711280 0.216190260 0.650295200
0.574520800 0.511257250 0.702486820
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302354590 0.186848590 0.552141160
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357008220 0.438000700 0.595214740
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196212170 0.406779670 0.513774730
0.265553040 0.071117070 0.356231120
0.150936250 0.071658600 0.637400470
0.012226590 0.145558030 0.336063180
0.896370220 0.230687980 0.658262670
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377535530 0.687281940 0.563795510
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375139960 0.943905210 0.591432780
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185002820 0.864803040 0.519711830
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925359500 0.538856130 0.679230210
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784027670 0.200317290 0.555964100
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920590390 0.428628900 0.585859430
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.703951460 0.435962770 0.514477480
0.757023620 0.098367930 0.359767150
0.667971470 0.096752800 0.650930890
0.506479600 0.186823210 0.337860890
0.392772730 0.148179870 0.662321890
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.835086770 0.718547220 0.585373460
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886439780 0.978270220 0.593552590
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691283570 0.906965980 0.519209500
0.774439330 0.622893030 0.359716800
0.668553060 0.578312260 0.651768590
0.518404930 0.682313640 0.334156250
0.424433740 0.592333400 0.679855470
0.561124260 0.344472640 0.693397120
0.541821470 0.268926260 0.583009490
0.829563840 0.779356960 0.698894100
0.121368190 0.365927110 0.673143880
0.172972530 0.644721620 0.627574980
0.668963630 0.497805610 0.763172100
0.410897500 0.654022390 0.784085370
0.101375550 0.112933270 0.107391510
0.197948590 0.298688750 0.072670920
0.094163750 0.612972430 0.109686470
0.208262540 0.788998900 0.070989570
0.590580280 0.084804050 0.108168820
0.687323740 0.264937060 0.071711790
0.590850590 0.584506350 0.108440830
0.692812450 0.762671120 0.071035100
0.615174940 0.227749420 0.559803950
0.081470820 0.014507230 0.619060450
0.767992150 0.857647790 0.694860630
0.148673400 0.269194790 0.674742540
0.119349640 0.613443260 0.660220230
0.765369200 0.526133100 0.767049170
0.494264550 0.610628420 0.797184740
0.400930050 0.661092670 0.743031240
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)
0.12637545 0.12891981 0.38594540
0.37204460 0.12281836 0.30708114
0.30238147 0.08795017 0.60867928
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34360749 0.34751297 0.53663978
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33090144 0.59171197 0.61839136
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34393788 0.83898055 0.53905101
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81401778 0.12162576 0.61668800
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83623858 0.35287971 0.53581165
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81694924 0.65597358 0.65106480
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83948069 0.85620984 0.54453662
0.96511109 0.38696456 0.65072888
0.54271128 0.21619026 0.65029520
0.57452080 0.51125725 0.70248682
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30235459 0.18684859 0.55214116
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35700822 0.43800070 0.59521474
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19621217 0.40677967 0.51377473
0.26555304 0.07111707 0.35623112
0.15093625 0.07165860 0.63740047
0.01222659 0.14555803 0.33606318
0.89637022 0.23068798 0.65826267
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37753553 0.68728194 0.56379551
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37513996 0.94390521 0.59143278
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18500282 0.86480304 0.51971183
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92535950 0.53885613 0.67923021
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78402767 0.20031729 0.55596410
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92059039 0.42862890 0.58585943
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70395146 0.43596277 0.51447748
0.75702362 0.09836793 0.35976715
0.66797147 0.09675280 0.65093089
0.50647960 0.18682321 0.33786089
0.39277273 0.14817987 0.66232189
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83508677 0.71854722 0.58537346
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88643978 0.97827022 0.59355259
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69128357 0.90696598 0.51920950
0.77443933 0.62289303 0.35971680
0.66855306 0.57831226 0.65176859
0.51840493 0.68231364 0.33415625
0.42443374 0.59233340 0.67985547
0.56112426 0.34447264 0.69339712
0.54182147 0.26892626 0.58300949
0.82956384 0.77935696 0.69889410
0.12136819 0.36592711 0.67314388
0.17297253 0.64472162 0.62757498
0.66896363 0.49780561 0.76317210
0.41089750 0.65402239 0.78408537
0.10137555 0.11293327 0.10739151
0.19794859 0.29868875 0.07267092
0.09416375 0.61297243 0.10968647
0.20826254 0.78899890 0.07098957
0.59058028 0.08480405 0.10816882
0.68732374 0.26493706 0.07171179
0.59085059 0.58450635 0.10844083
0.69281245 0.76267112 0.07103510
0.61517494 0.22774942 0.55980395
0.08147082 0.01450723 0.61906045
0.76799215 0.85764779 0.69486063
0.14867340 0.26919479 0.67474254
0.11934964 0.61344326 0.66022023
0.76536920 0.52613310 0.76704917
0.49426455 0.61062842 0.79718474
0.40093005 0.66109267 0.74303124
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94650181 0.85701460 14.25994339
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34822134 3.38627758 12.57222504
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.22440952 5.76583078 14.48747490
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35144076 8.17529495 12.62871457
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.93204973 1.18516033 14.44756912
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.14857632 3.43857282 12.55282388
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.96061482 6.39201648 15.25293779
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18016848 8.34318267 12.75722968
9.40435130 3.77070650 15.24506797
5.28835238 2.10662707 15.23490785
5.59831452 4.98185425 16.45763642
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94623988 1.82071245 12.93538641
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47880234 4.26801898 13.94450046
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91195417 3.96379127 12.03654997
2.58763380 0.69298749 8.34566869
1.47077112 0.69826433 14.93281424
0.11913981 1.41836402 7.87318064
8.73451826 2.24789750 15.42156719
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67882702 6.69709515 13.20842079
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65548382 9.19771442 13.85589791
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80272668 8.42691756 12.17564245
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01699908 5.25078656 15.91278801
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.63981651 1.95195578 13.02494903
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97052735 4.17669716 13.72532725
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.85952829 4.24816074 12.05301377
7.37668040 0.95852859 8.42850966
6.50892775 0.94279024 15.24980059
4.93529930 1.82046514 7.91529682
3.82730317 1.44391207 15.51666530
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13735271 7.00175405 13.71394210
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63775288 9.53257807 13.90556014
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73608832 8.83776674 12.16387402
7.54638465 6.06966901 8.42733008
6.51459495 5.63525972 15.26942596
5.05150353 6.64868245 7.82850569
4.13581818 5.77188620 15.92743640
5.46777435 3.35665164 16.24468584
5.27968179 2.62050353 13.65855977
8.08353552 7.59430361 16.37346733
1.18265048 3.56571086 15.77019941
1.68549968 6.28237378 14.70262581
6.51859568 4.85077716 17.87935174
4.00391673 6.37300346 18.36930114
0.98783580 1.10045792 2.51593393
1.92887440 2.91051876 1.70251106
0.91756171 5.97299951 2.56969952
2.02937683 7.68825776 1.66312093
5.75480323 0.82635780 2.53414450
6.69750247 2.58163149 1.68004087
5.75743722 5.69561692 2.54051706
6.75098621 7.43171145 1.66418759
5.99446147 2.21926323 13.11490780
0.79387774 0.14136309 14.50315012
7.48356127 8.35719451 16.27897248
1.44872119 2.62312018 15.80765231
1.16298108 5.97758743 15.46742828
7.45800240 5.12680929 17.97018250
4.81627194 5.95015873 18.67618899
3.90679070 6.44189853 17.40749812
--------------------------------------------------------------------------------------------------------
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 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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 1354
Maximum index for augmentation-charges 1358 (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) : 0.4230836E+04 (-0.2385896E+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 = 45910.29665270
-Hartree energ DENC = -76024.96638757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64244745
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02383875
eigenvalues EBANDS = -1927.21999409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.83647364 eV
energy without entropy = 4230.81263489 energy(sigma->0) = 4230.82852739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4659526E+04 (-0.4565173E+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 = 45910.29665270
-Hartree energ DENC = -76024.96638757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64244745
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00917528
eigenvalues EBANDS = -6586.73137438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.68957012 eV
energy without entropy = -428.69874540 energy(sigma->0) = -428.69262855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5133180E+03 (-0.5110565E+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 = 45910.29665270
-Hartree energ DENC = -76024.96638757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64244745
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02451099
eigenvalues EBANDS = -7100.06475844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.00761846 eV
energy without entropy = -942.03212945 energy(sigma->0) = -942.01578879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1230046E+02 (-0.1225332E+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 = 45910.29665270
-Hartree energ DENC = -76024.96638757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64244745
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02463064
eigenvalues EBANDS = -7112.36534134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.30808171 eV
energy without entropy = -954.33271236 energy(sigma->0) = -954.31629193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4046554E+00 (-0.4040823E+00)
number of electron 560.0000002 magnetization
augmentation part 51.8904126 magnetization
Broyden mixing:
rms(total) = 0.81037E+01 rms(broyden)= 0.80980E+01
rms(prec ) = 0.84166E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -76024.96638757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64244745
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02435138
eigenvalues EBANDS = -7112.76971747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.71273711 eV
energy without entropy = -954.73708848 energy(sigma->0) = -954.72085423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082078E+03 (-0.4711803E+02)
number of electron 560.0000003 magnetization
augmentation part 42.2253394 magnetization
Broyden mixing:
rms(total) = 0.37528E+01 rms(broyden)= 0.37505E+01
rms(prec ) = 0.37855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
1.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -77331.96708945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.53127081
PAW double counting = 45770.21641544 -45373.53553049
entropy T*S EENTRO = 0.01171741
eigenvalues EBANDS = -5757.77554794
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50494053 eV
energy without entropy = -846.51665794 energy(sigma->0) = -846.50884633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4633422E+00 (-0.1444003E+01)
number of electron 560.0000005 magnetization
augmentation part 41.5526409 magnetization
Broyden mixing:
rms(total) = 0.14585E+01 rms(broyden)= 0.14583E+01
rms(prec ) = 0.14866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
1.2742 1.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -77538.72150647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.48391797
PAW double counting = 65194.84740834 -64797.79173773
entropy T*S EENTRO = 0.01159601
eigenvalues EBANDS = -5561.88510014
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04159834 eV
energy without entropy = -846.05319435 energy(sigma->0) = -846.04546367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3244664E+00 (-0.9756549E-01)
number of electron 560.0000004 magnetization
augmentation part 41.7616254 magnetization
Broyden mixing:
rms(total) = 0.59743E+00 rms(broyden)= 0.59741E+00
rms(prec ) = 0.61468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
1.0862 1.0862 2.5050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -77636.50117050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.40537140
PAW double counting = 75069.08259710 -74672.07274290
entropy T*S EENTRO = 0.01159606
eigenvalues EBANDS = -5467.65660677
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.71713193 eV
energy without entropy = -845.72872799 energy(sigma->0) = -845.72099729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4239565E-01 (-0.4179089E-01)
number of electron 560.0000004 magnetization
augmentation part 41.6867766 magnetization
Broyden mixing:
rms(total) = 0.85769E-01 rms(broyden)= 0.85723E-01
rms(prec ) = 0.96308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
2.5146 1.0346 1.0346 1.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -77762.77912625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.30187354
PAW double counting = 82873.10925012 -82476.66577924
entropy T*S EENTRO = 0.01159603
eigenvalues EBANDS = -5346.66637418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67473628 eV
energy without entropy = -845.68633231 energy(sigma->0) = -845.67860163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4617733E-02 (-0.7031563E-02)
number of electron 560.0000005 magnetization
augmentation part 41.6466721 magnetization
Broyden mixing:
rms(total) = 0.60009E-01 rms(broyden)= 0.59981E-01
rms(prec ) = 0.68367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3791
2.5511 1.6402 1.0241 1.0241 0.6563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -77785.64759717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.80841555
PAW double counting = 82426.49617854 -82030.01623283
entropy T*S EENTRO = 0.01159601
eigenvalues EBANDS = -5324.34553780
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67935402 eV
energy without entropy = -845.69095002 energy(sigma->0) = -845.68321935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1348458E-02 (-0.6588517E-03)
number of electron 560.0000005 magnetization
augmentation part 41.6585270 magnetization
Broyden mixing:
rms(total) = 0.34008E-01 rms(broyden)= 0.34004E-01
rms(prec ) = 0.43025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.5079 2.2384 1.0239 1.0239 1.0051 1.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -77797.43887145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93537594
PAW double counting = 82225.74831043 -81829.18949220
entropy T*S EENTRO = 0.01159602
eigenvalues EBANDS = -5312.75874799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67800556 eV
energy without entropy = -845.68960158 energy(sigma->0) = -845.68187090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.6607702E-03 (-0.6705325E-03)
number of electron 560.0000004 magnetization
augmentation part 41.6591159 magnetization
Broyden mixing:
rms(total) = 0.11678E-01 rms(broyden)= 0.11666E-01
rms(prec ) = 0.21243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
2.9173 2.5124 1.1431 1.1431 0.9122 0.9094 0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -77815.52082675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08315717
PAW double counting = 81903.04893251 -81506.42249531
entropy T*S EENTRO = 0.01159605
eigenvalues EBANDS = -5294.89153215
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67734479 eV
energy without entropy = -845.68894084 energy(sigma->0) = -845.68121014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1854631E-02 (-0.4270458E-03)
number of electron 560.0000004 magnetization
augmentation part 41.6639758 magnetization
Broyden mixing:
rms(total) = 0.13353E-01 rms(broyden)= 0.13347E-01
rms(prec ) = 0.17855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4955
3.0880 2.5431 1.1456 1.1456 1.1419 1.1419 0.8790 0.8790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -77829.04619632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15983707
PAW double counting = 81805.73647927 -81409.06302026
entropy T*S EENTRO = 0.01159608
eigenvalues EBANDS = -5281.49171894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67919942 eV
energy without entropy = -845.69079550 energy(sigma->0) = -845.68306478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3329271E-02 (-0.2909512E-03)
number of electron 560.0000005 magnetization
augmentation part 41.6630895 magnetization
Broyden mixing:
rms(total) = 0.93779E-02 rms(broyden)= 0.93690E-02
rms(prec ) = 0.12476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5881
3.4115 2.3960 2.2578 1.1403 1.1403 0.9175 1.0184 1.0055 1.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -77837.33282001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19061347
PAW double counting = 81848.84131303 -81452.16641660
entropy T*S EENTRO = 0.01159609
eigenvalues EBANDS = -5273.24063835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.68252869 eV
energy without entropy = -845.69412478 energy(sigma->0) = -845.68639405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4467320E-02 (-0.1171380E-03)
number of electron 560.0000004 magnetization
augmentation part 41.6616741 magnetization
Broyden mixing:
rms(total) = 0.37450E-02 rms(broyden)= 0.37389E-02
rms(prec ) = 0.56684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6941
4.6736 2.7501 2.4785 1.0814 1.0814 1.0823 1.0823 0.9146 0.9146 0.8824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -77846.66018408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22488009
PAW double counting = 81944.51441622 -81547.84556463
entropy T*S EENTRO = 0.01159612
eigenvalues EBANDS = -5263.94596343
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.68699601 eV
energy without entropy = -845.69859213 energy(sigma->0) = -845.69086139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2270839E-02 (-0.4528348E-04)
number of electron 560.0000004 magnetization
augmentation part 41.6603086 magnetization
Broyden mixing:
rms(total) = 0.35579E-02 rms(broyden)= 0.35564E-02
rms(prec ) = 0.42870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7137
5.3302 2.7997 2.4752 1.0096 1.0096 1.0455 1.0455 1.1794 1.1015 0.9733
0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -77851.37344878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23277096
PAW double counting = 81956.88089393 -81560.21598036
entropy T*S EENTRO = 0.01159614
eigenvalues EBANDS = -5259.23892244
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.68926685 eV
energy without entropy = -845.70086299 energy(sigma->0) = -845.69313223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1116526E-02 (-0.2014300E-04)
number of electron 560.0000005 magnetization
augmentation part 41.6603241 magnetization
Broyden mixing:
rms(total) = 0.24178E-02 rms(broyden)= 0.24160E-02
rms(prec ) = 0.28894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7257
5.6735 2.7898 2.4537 1.3601 1.3601 0.9999 0.9999 1.2264 1.0558 1.0558
0.8665 0.8665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -77852.77187081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23009492
PAW double counting = 81945.85796700 -81549.19403024
entropy T*S EENTRO = 0.01159614
eigenvalues EBANDS = -5257.83796407
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69038338 eV
energy without entropy = -845.70197952 energy(sigma->0) = -845.69424876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.7540139E-03 (-0.2942048E-05)
number of electron 560.0000005 magnetization
augmentation part 41.6606219 magnetization
Broyden mixing:
rms(total) = 0.12465E-02 rms(broyden)= 0.12462E-02
rms(prec ) = 0.16197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8741
6.9926 3.1621 2.5446 2.4583 0.9741 0.9741 1.1911 1.1911 1.0520 1.0520
0.9470 0.9470 0.8773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -77853.42602412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22585156
PAW double counting = 81934.73239558 -81538.06887797
entropy T*S EENTRO = 0.01159615
eigenvalues EBANDS = -5257.17990227
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69113739 eV
energy without entropy = -845.70273354 energy(sigma->0) = -845.69500277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.5491187E-03 (-0.3529739E-05)
number of electron 560.0000005 magnetization
augmentation part 41.6609164 magnetization
Broyden mixing:
rms(total) = 0.67722E-03 rms(broyden)= 0.67662E-03
rms(prec ) = 0.82517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8733
7.2311 3.3931 2.5877 2.4544 1.2868 1.2868 0.9940 0.9940 1.0335 1.0335
0.8794 0.8794 1.1299 1.0432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -77854.10826635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22338917
PAW double counting = 81929.75745699 -81533.09479104
entropy T*S EENTRO = 0.01159616
eigenvalues EBANDS = -5256.49489513
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69168651 eV
energy without entropy = -845.70328267 energy(sigma->0) = -845.69555189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.1109868E-03 (-0.3097625E-05)
number of electron 560.0000005 magnetization
augmentation part 41.6606388 magnetization
Broyden mixing:
rms(total) = 0.64464E-03 rms(broyden)= 0.64352E-03
rms(prec ) = 0.71381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8310
7.4606 3.5254 2.7866 2.4662 1.3089 1.3089 0.9880 0.9880 1.2140 1.0624
0.9483 0.9483 0.9671 0.8543 0.6385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -77854.21447441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22601662
PAW double counting = 81931.26560808 -81534.60299412
entropy T*S EENTRO = 0.01159616
eigenvalues EBANDS = -5256.39137352
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69179750 eV
energy without entropy = -845.70339366 energy(sigma->0) = -845.69566288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3800799E-04 (-0.3627035E-06)
number of electron 560.0000005 magnetization
augmentation part 41.6607644 magnetization
Broyden mixing:
rms(total) = 0.60418E-03 rms(broyden)= 0.60414E-03
rms(prec ) = 0.64691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8272
7.5315 3.6812 2.8098 2.4468 1.5969 1.2895 1.2895 1.0641 1.0641 0.8618
0.8914 0.8914 0.9677 0.9677 0.9413 0.9413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -77854.24317283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22591776
PAW double counting = 81930.44701203 -81533.78340466
entropy T*S EENTRO = 0.01159616
eigenvalues EBANDS = -5256.36360766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69183550 eV
energy without entropy = -845.70343166 energy(sigma->0) = -845.69570089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1966491E-04 (-0.1840894E-06)
number of electron 560.0000005 magnetization
augmentation part 41.6608086 magnetization
Broyden mixing:
rms(total) = 0.30987E-03 rms(broyden)= 0.30977E-03
rms(prec ) = 0.33853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9094
7.8936 4.6693 2.9169 2.4864 2.2278 1.2800 1.2800 0.9986 0.9986 0.9877
0.9877 1.0349 1.0349 0.8599 0.8599 0.9716 0.9716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -77854.25873285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22617138
PAW double counting = 81931.71631238 -81535.05222391
entropy T*S EENTRO = 0.01159616
eigenvalues EBANDS = -5256.34880202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69185517 eV
energy without entropy = -845.70345133 energy(sigma->0) = -845.69572056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1064090E-04 (-0.1626396E-06)
number of electron 560.0000005 magnetization
augmentation part 41.6607965 magnetization
Broyden mixing:
rms(total) = 0.11204E-03 rms(broyden)= 0.11180E-03
rms(prec ) = 0.12949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9058
7.9389 4.8199 2.8645 2.4671 2.4671 0.9977 0.9977 1.0598 1.0598 1.3187
1.3187 1.3188 1.0272 1.0272 1.0174 0.8583 0.8731 0.8731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -77854.29180345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22663315
PAW double counting = 81932.15854124 -81535.49414582
entropy T*S EENTRO = 0.01159616
eigenvalues EBANDS = -5256.31651078
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69186581 eV
energy without entropy = -845.70346197 energy(sigma->0) = -845.69573120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2197645E-05 (-0.5400109E-07)
number of electron 560.0000005 magnetization
augmentation part 41.6607965 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.29665270
-Hartree energ DENC = -77854.30979377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22684761
PAW double counting = 81932.42992407 -81535.76562584
entropy T*S EENTRO = 0.01159616
eigenvalues EBANDS = -5256.29863993
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69186801 eV
energy without entropy = -845.70346417 energy(sigma->0) = -845.69573340
--------------------------------------------------------------------------------------------------------
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 -90.2716 2 -90.2796 3 -90.1543 4 -89.9618 5 -90.0292
6 -90.2156 7 -90.3565 8 -90.1634 9 -90.2261 10 -90.2474
11 -89.9357 12 -90.3898 13 -90.2037 14 -90.2593 15 -90.4180
16 -90.2606 17 -91.1291 18 -89.9751 19 -90.3445 20 -90.1868
21 -90.4255 22 -90.2107 23 -90.1573 24 -90.6924 25 -89.9553
26 -90.5254 27 -90.1818 28 -91.1654 29 -90.7717 30 -90.6024
31 -91.0863 32 -75.4560 33 -76.2637 34 -76.1387 35 -75.9567
36 -76.4698 37 -76.0832 38 -76.1330 39 -75.8009 40 -76.0621
41 -76.1932 42 -76.0709 43 -75.6929 44 -76.1669 45 -76.2756
46 -76.1692 47 -76.7118 48 -75.4839 49 -75.9568 50 -76.0929
51 -76.0682 52 -76.4412 53 -76.1920 54 -76.1470 55 -76.1439
56 -76.0508 57 -76.2763 58 -76.0515 59 -76.3155 60 -76.1007
61 -76.0566 62 -76.5390 63 -75.4847 64 -76.4555 65 -76.1213
66 -76.8801 67 -76.5200 68 -76.3910 69 -76.1054 70 -76.5606
71 -76.0730 72 -76.3162 73 -76.0566 74 -76.5174 75 -76.2432
76 -76.6808 77 -76.2617 78 -76.2503 79 -75.5098 80 -76.0706
81 -76.0799 82 -76.4826 83 -76.5059 84 -76.2049 85 -76.1470
86 -76.8878 87 -76.0503 88 -76.4942 89 -76.0397 90 -76.4479
91 -76.1555 92 -76.2596 93 -76.1663 94 -76.1737 95 -76.3965
96 -76.3709 97 -76.2928 98 -76.2927 99 -76.0186 100 -76.3278
101 -75.0499 102 -38.9438 103 -40.6829 104 -38.9806 105 -40.6418
106 -38.9562 107 -40.7268 108 -38.9855 109 -40.7113 110 -40.3378
111 -40.2949 112 -40.5025 113 -40.1536 114 -40.0490 115 -40.4479
116 -39.4012 117 -39.1083
E-fermi : -1.6257 XC(G=0): -6.1447 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.7383 2.00000
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255 -3.1279 2.00000
256 -3.1148 2.00000
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258 -3.0706 2.00000
259 -3.0605 2.00000
260 -3.0442 2.00000
261 -3.0217 2.00000
262 -3.0044 2.00000
263 -2.9833 2.00000
264 -2.9661 2.00000
265 -2.9604 2.00000
266 -2.9406 2.00000
267 -2.8781 2.00000
268 -2.8454 2.00000
269 -2.8215 2.00000
270 -2.7855 2.00000
271 -2.7667 2.00000
272 -2.7202 2.00000
273 -2.6770 2.00000
274 -2.6444 2.00000
275 -2.5731 2.00000
276 -2.5503 2.00000
277 -2.5087 2.00000
278 -2.4347 2.00000
279 -2.4245 2.00000
280 -1.7943 2.00044
281 2.3830 -0.00000
282 3.0900 -0.00000
283 3.2108 -0.00000
284 3.7036 0.00000
285 4.3645 0.00000
286 4.4355 0.00000
287 4.4621 0.00000
288 4.4810 0.00000
289 4.5651 0.00000
290 4.6575 0.00000
291 4.8152 0.00000
292 4.9091 0.00000
293 5.1527 0.00000
294 5.1936 0.00000
295 5.2397 0.00000
296 5.2964 0.00000
297 5.3533 0.00000
298 5.3756 0.00000
299 5.4228 0.00000
300 5.4640 0.00000
301 5.5755 0.00000
302 5.6553 0.00000
303 5.6832 0.00000
304 5.7443 0.00000
305 5.7697 0.00000
306 5.8433 0.00000
307 5.9311 0.00000
308 6.0109 0.00000
309 6.0349 0.00000
310 6.0961 0.00000
311 6.1951 0.00000
312 6.2334 0.00000
313 6.2422 0.00000
314 6.2516 0.00000
315 6.2916 0.00000
316 6.3281 0.00000
317 6.3671 0.00000
318 6.3919 0.00000
319 6.4114 0.00000
320 6.4347 0.00000
321 6.5473 0.00000
322 6.5545 0.00000
323 6.5898 0.00000
324 6.6290 0.00000
325 6.6503 0.00000
326 6.6711 0.00000
327 6.7042 0.00000
328 6.7409 0.00000
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330 6.8065 0.00000
331 6.8224 0.00000
332 6.8339 0.00000
333 6.8699 0.00000
334 6.8913 0.00000
335 6.9216 0.00000
336 6.9440 0.00000
337 6.9755 0.00000
338 7.0084 0.00000
339 7.0614 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8296 2.00000
3 -21.7544 2.00000
4 -21.6606 2.00000
5 -21.6005 2.00000
6 -21.5470 2.00000
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334 6.9432 0.00000
335 6.9708 0.00000
336 6.9863 0.00000
337 7.0006 0.00000
338 7.0228 0.00000
339 7.0688 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.206 26.801 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.801 37.404 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.987 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.987
-0.004 -0.005 7.987 -0.000 0.000 14.906 -0.001 0.000
-0.001 -0.002 -0.000 7.987 -0.000 -0.001 14.905 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.013 0.077 -0.081 -0.006 -0.034
-7.078 3.882 -0.118 -0.008 -0.043 0.047 0.004 0.020
0.199 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.013 -0.008 0.060 6.441 0.021 -0.016 -2.147 -0.009
0.077 -0.043 -0.120 0.021 5.978 0.046 -0.009 -1.965
-0.081 0.047 -1.969 -0.016 0.046 0.668 0.005 -0.018
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-0.034 0.020 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ 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 57486.23197 57459.99305-69036.11688 -46.60652 363.15511 -131.19838
Hartree 67461.95764 67174.01488-56781.60594 13.78590 415.11157 -88.67942
E(xc) -2610.13638 -2608.69041 -2609.96925 0.66580 -0.14394 -0.33603
Local ************************117916.82289 44.59051 -799.73247 189.00062
n-local -801.55629 -795.47798 -783.96913 -10.54042 -5.42888 0.97664
augment 335.47416 331.90579 329.88447 0.61029 1.97820 1.69707
Kinetic 10528.83746 10473.51725 10437.75049 8.02226 29.44143 22.87951
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.2033687 -26.1974568 -43.6061459 10.5278158 4.3810198 -5.6599918
in kB -16.7120323 -18.8684991 -31.4069619 7.5825713 3.1553928 -4.0765618
external PRESSURE = -22.3291644 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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0.881E+02 -.151E+03 -.706E+03 -.990E+02 0.173E+03 0.679E+03 0.113E+02 -.225E+02 0.274E+02 -.403E-05 0.197E-03 0.865E-03
-.568E+02 0.278E+02 -.920E+03 0.378E+02 -.462E+02 0.942E+03 0.179E+02 0.192E+02 -.223E+02 -.153E-03 0.535E-04 0.627E-03
0.122E+03 -.118E+03 -.774E+03 -.154E+03 0.133E+03 0.801E+03 0.308E+02 -.148E+02 -.251E+02 -.423E-03 0.202E-03 0.626E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.691E-05 -.575E-04 -.165E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.589E-05 -.387E-04 -.483E-04
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 0.141E-06 -.167E-04 0.152E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.496E-05 0.447E-04 -.756E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.114E-04 -.521E-04 0.380E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.972E-05 -.465E-04 -.147E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.295E-04 -.337E-04 0.365E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.485E-05 0.498E-04 -.338E-04
-.315E+02 0.390E+02 -.276E+02 0.371E+02 -.421E+02 0.231E+02 -.558E+01 0.309E+01 0.450E+01 0.264E-04 -.390E-04 0.189E-04
0.455E+02 0.547E+02 -.955E+02 -.513E+02 -.594E+02 0.921E+02 0.578E+01 0.467E+01 0.341E+01 -.139E-04 -.381E-04 0.569E-04
0.474E+02 -.749E+02 -.145E+03 -.522E+02 0.813E+02 0.145E+03 0.495E+01 -.651E+01 0.543E+00 -.102E-04 -.526E-04 0.846E-04
-.247E+02 0.748E+02 -.162E+03 0.271E+02 -.825E+02 0.162E+03 -.238E+01 0.776E+01 -.430E+00 0.110E-04 0.298E-06 0.166E-03
0.322E+02 -.493E+01 -.196E+03 -.366E+02 0.249E+01 0.203E+03 0.457E+01 0.243E+01 -.639E+01 -.108E-04 0.203E-04 0.189E-03
-.877E+02 -.208E+02 -.155E+03 0.947E+02 0.231E+02 0.156E+03 -.763E+01 -.205E+01 -.995E+00 -.195E-04 0.144E-04 0.570E-04
-.532E+02 0.197E+02 -.151E+03 0.605E+02 -.233E+02 0.154E+03 -.697E+01 0.363E+01 -.313E+01 -.804E-04 0.241E-04 0.444E-04
0.304E+02 -.391E+02 -.781E+02 -.315E+02 0.398E+02 0.696E+02 0.129E+01 -.810E+00 0.814E+01 -.489E-04 0.466E-04 0.162E-03
-----------------------------------------------------------------------------------------------
-.129E+03 -.590E+02 0.775E+02 0.711E-14 -.924E-12 -.198E-11 0.129E+03 0.590E+02 -.775E+02 -.606E-03 -.256E-04 0.207E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.004212 0.077294 0.106275
3.62532 1.19678 7.19420 -0.072962 -0.050327 -0.049342
2.94650 0.85701 14.25994 0.092131 0.001070 0.003150
0.96230 3.86229 3.50492 -0.006878 -0.036193 -0.000654
0.89405 3.71081 10.83523 -0.117450 0.479640 -0.565946
3.40850 3.60253 5.35461 -0.014379 0.016140 -0.059282
3.34822 3.38628 12.57223 0.024407 -0.061088 0.038843
1.23929 6.13935 8.94711 -0.104862 -0.226900 0.229898
3.68274 6.07182 7.18273 -0.020761 0.000267 0.055032
3.22441 5.76583 14.48747 0.428388 -0.134419 0.336459
1.08982 8.71998 3.43246 -0.002448 -0.009022 -0.017897
0.84398 8.52481 10.85858 0.312925 -0.122560 -0.039726
3.48793 8.48349 5.35145 -0.012389 -0.029674 -0.066351
3.35144 8.17529 12.62871 0.064892 -0.064826 0.079397
6.07189 1.67656 9.05853 0.013549 -0.051113 -0.181555
8.45604 0.95268 7.21879 0.077297 -0.025370 -0.082235
7.93205 1.18516 14.44757 -0.153855 -0.014742 0.060009
5.79779 3.58460 3.47826 0.036085 -0.020879 0.006451
5.83046 4.12716 10.79817 -0.345607 0.845966 -0.241943
8.23616 3.37556 5.37470 0.017705 0.054247 -0.064223
8.14858 3.43857 12.55282 0.130768 0.003197 0.020831
6.14379 6.60354 9.02142 -0.064584 -0.077626 0.133712
8.51838 5.88055 7.14556 0.054559 0.023661 0.043160
7.96061 6.39202 15.25294 0.069405 0.165118 -0.022417
5.86898 8.46188 3.45629 0.037914 0.000911 0.022598
5.73321 9.00119 10.85066 0.294720 -0.630538 0.553796
8.33456 8.27454 5.30321 0.004163 0.004611 -0.088899
8.18017 8.34318 12.75723 0.064411 -0.041038 0.073286
9.40435 3.77071 15.24507 0.119625 0.033008 -0.008128
5.28835 2.10663 15.23491 -0.112377 -0.030433 -0.153098
5.59831 4.98185 16.45764 0.247074 -0.588781 -1.073242
0.68013 0.15666 2.41968 -0.010190 -0.014441 0.010688
0.77674 0.28839 10.27115 -0.119937 0.011344 -0.082524
2.92021 2.35439 6.28671 0.004502 0.013679 0.023966
2.94624 1.82071 12.93539 -0.028241 0.025892 -0.014320
1.48725 2.62644 2.51923 0.007096 0.037123 0.002179
1.50449 2.70336 9.72062 -0.023711 -0.155264 -0.081902
4.05737 4.77897 6.27447 0.022429 -0.076859 -0.018353
3.47880 4.26802 13.94450 0.075407 -0.224960 -0.039462
4.51547 3.01862 4.31122 0.035404 -0.020749 -0.000038
4.35234 3.66185 11.25916 -0.541233 -0.657586 1.289804
2.15280 4.25210 4.55288 -0.044559 0.021599 0.007612
1.91195 3.96379 12.03655 0.063457 0.001303 -0.007347
2.58763 0.69299 8.34567 0.030629 -0.004664 -0.029243
1.47077 0.69826 14.93281 -0.037587 0.000126 -0.039405
0.11914 1.41836 7.87318 -0.041072 0.026723 -0.037825
8.73452 2.24790 15.42157 -0.046456 -0.003125 0.028157
0.47749 5.07869 2.56876 -0.005451 -0.012040 0.014827
0.67346 5.14452 10.10211 -0.262716 0.167052 -0.463994
2.98699 7.24018 6.28258 -0.015159 0.053197 -0.017203
3.67883 6.69710 13.20842 0.245144 0.092613 0.212105
1.59822 7.43957 2.49717 0.004679 -0.003233 0.011322
1.38621 7.59228 9.65365 -0.024522 0.127957 0.049847
4.09230 9.67716 6.28416 0.019448 -0.032755 0.011700
3.65548 9.19771 13.85590 -0.019441 -0.011897 -0.033493
4.62673 7.89546 4.34654 0.017513 0.003596 0.019912
4.26854 8.48829 11.32903 0.161825 -0.000058 -0.130026
2.25809 9.11915 4.50065 -0.023502 0.026156 0.019419
1.80273 8.42692 12.17564 0.042545 -0.076393 -0.040412
2.68258 5.63446 8.39551 0.063024 0.023711 -0.075459
0.26254 6.26723 7.65904 -0.012342 0.064595 -0.082774
9.01700 5.25079 15.91279 -0.227269 0.048187 -0.047989
5.41966 9.63397 2.44706 0.010399 -0.013054 0.004210
5.59094 0.79048 10.34187 0.079146 -0.045189 0.223927
7.94797 1.90773 6.00750 -0.027425 0.030158 0.028877
7.63982 1.95196 13.02495 0.040692 0.031507 -0.014482
6.32127 2.31611 2.53522 -0.016765 0.021835 0.001694
6.40232 3.17232 9.60885 0.084728 -0.054816 0.185048
8.54868 4.34355 6.64167 -0.013200 -0.091328 -0.042889
8.97053 4.17670 13.72533 -0.004258 0.009266 0.017786
9.48451 3.21744 4.35364 0.056978 -0.030716 -0.010325
9.20524 3.18990 11.41077 1.032445 -0.317287 -1.715236
6.96219 3.95791 4.55639 -0.047108 0.014356 0.003554
6.85953 4.24816 12.05301 0.048506 0.006711 0.008530
7.37668 0.95853 8.42851 -0.083534 0.025169 0.069323
6.50893 0.94279 15.24980 -0.176957 0.343398 0.040433
4.93530 1.82047 7.91530 0.068499 0.016445 0.074294
3.82730 1.44391 15.51667 0.246160 0.103051 -0.022868
5.38295 4.77343 2.47535 -0.006764 0.000364 -0.016648
5.71103 5.65066 10.26152 -0.185572 0.069857 -0.350111
8.03299 6.78748 5.88898 -0.032914 0.044089 -0.006556
8.13735 7.00175 13.71394 0.072468 -0.050692 0.113460
6.36138 7.17899 2.51733 0.011826 0.015701 0.004918
6.30128 8.10329 9.62575 -0.004143 0.114824 -0.057930
8.65088 9.21306 6.59520 0.009867 -0.031268 0.008012
8.63775 9.53258 13.90556 0.030747 0.004040 -0.026300
9.58184 8.14126 4.28272 0.066605 -0.025515 0.005281
9.10970 8.08260 11.38462 -0.774272 0.372868 1.681979
7.06457 8.87128 4.48811 -0.061001 0.041397 -0.012091
6.73609 8.83777 12.16387 0.045591 -0.001235 -0.000539
7.54638 6.06967 8.42733 -0.016957 -0.009234 -0.014518
6.51459 5.63526 15.26943 0.532766 0.243702 -0.103943
5.05150 6.64868 7.82851 0.001388 0.020738 -0.055011
4.13582 5.77189 15.92744 0.398897 -0.542470 -0.155688
5.46777 3.35665 16.24469 -0.237735 -0.179878 -0.213077
5.27968 2.62050 13.65856 0.013775 -0.091198 0.115828
8.08354 7.59430 16.37347 -0.137175 -0.138225 -0.158669
1.18265 3.56571 15.77020 -0.019719 -0.032021 -0.031829
1.68550 6.28237 14.70263 0.379458 0.008794 0.432743
6.51860 4.85078 17.87935 -1.094773 0.820445 -0.309454
4.00392 6.37300 18.36930 -0.729210 0.435635 1.650052
0.98784 1.10046 2.51593 0.002913 -0.016030 -0.011434
1.92887 2.91052 1.70251 0.007247 -0.015340 -0.001410
0.91756 5.97300 2.56970 0.009400 0.008966 -0.008474
2.02938 7.68826 1.66312 0.000221 -0.014472 0.009099
5.75480 0.82636 2.53414 0.003679 -0.014080 -0.026215
6.69750 2.58163 1.68004 0.000755 -0.011317 0.004522
5.75744 5.69562 2.54052 0.013649 0.016608 -0.008643
6.75099 7.43171 1.66419 0.005024 -0.018775 0.007846
5.99446 2.21926 13.11491 -0.040794 -0.026246 0.016267
0.79388 0.14136 14.50315 -0.072728 -0.037188 -0.010282
7.48356 8.35719 16.27897 0.095485 -0.092941 0.008434
1.44872 2.62312 15.80765 0.013091 0.012171 -0.001946
1.16298 5.97759 15.46743 0.091272 -0.009956 0.104460
7.45800 5.12681 17.97018 -0.672967 0.278447 -0.395503
4.81627 5.95016 18.67619 0.396650 -0.022173 -0.198516
3.90679 6.44190 17.40750 0.210250 -0.118331 -0.347718
-----------------------------------------------------------------------------------
total drift: 0.056591 0.037008 0.037583
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.6918680076 eV
energy without entropy= -845.7034641712 energy(sigma->0) = -845.69573340
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.605 0.924 0.470 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.944 0.470 2.032
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.623 0.985 0.515 2.124
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.045
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.933 0.457 2.007
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.936
29 0.623 0.956 0.473 2.052
30 0.624 0.961 0.480 2.065
31 0.605 0.886 0.421 1.912
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.219
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.004 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.240 2.971 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.236 2.985 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.234 2.992 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.944 0.006 4.192
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.241 2.944 0.007 4.192
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.970 0.004 4.203
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.230 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.242 2.980 0.006 4.228
93 1.231 3.007 0.005 4.242
94 1.236 2.931 0.004 4.172
95 1.231 2.992 0.005 4.228
96 1.245 2.979 0.010 4.235
97 1.244 2.948 0.011 4.202
98 1.246 2.956 0.011 4.213
99 1.245 2.956 0.010 4.211
100 1.238 2.935 0.009 4.182
101 1.243 2.964 0.014 4.221
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.151 0.006 0.000 0.157
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.146 0.005 0.000 0.152
116 0.156 0.006 0.000 0.162
117 0.152 0.007 0.000 0.159
--------------------------------------------------
tot 108.09 239.11 16.00 363.21
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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): 1066.272
User time (sec): 879.031
System time (sec): 187.241
Elapsed time (sec): 1066.913
Maximum memory used (kb): 941496.
Average memory used (kb): N/A
Minor page faults: 312201
Major page faults: 0
Voluntary context switches: 23185