./iterations/neb0_image04_iter11_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 2025.06.30 22:52:48
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 0.303 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 0.343 0.347 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
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 0.327 0.592 0.617- 39 1.62 51 1.65 99 1.65 94 1.69
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 59 1.63 88 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.840 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 0.121 0.617- 66 1.64 76 1.65 47 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 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.57 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 0.819 0.657 0.651- 92 1.63 97 1.63 82 1.66 62 1.68
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 0.840 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.213 0.649- 78 1.62 95 1.62 96 1.65 76 1.66
31 0.572 0.509 0.701- 95 1.67 92 1.67 100 1.75 94 1.82
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 1.65
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 1.62 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 1.67
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 0.152 0.071 0.638- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
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 0.377 0.687 0.563- 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 0.924 0.538 0.679- 29 1.67 24 1.68
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 0.428 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 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.515- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 30 1.62 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 0.718 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 1.71
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 0.672 0.579 0.651- 24 1.63 31 1.67
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.416 0.598 0.679- 10 1.69 31 1.82
95 0.567 0.339 0.694- 30 1.62 31 1.67
96 0.542 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.168 0.645 0.627- 114 0.98 10 1.65
100 0.670 0.498 0.764- 115 0.99 31 1.75
101 0.411 0.657 0.783- 116 1.04 117 1.06
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 0.227 0.560- 96 0.98
111 0.082 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.120 0.613 0.661- 99 0.98
115 0.767 0.525 0.770- 100 0.99
116 0.493 0.610 0.803- 101 1.04
117 0.372 0.682 0.742- 101 1.06
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
0.303142470 0.088399010 0.608961700
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343308060 0.346831310 0.536345990
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.327356630 0.592192410 0.617375720
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.343751800 0.839856660 0.538966420
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813786260 0.121382350 0.616717890
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836630750 0.352809240 0.535890520
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.818819900 0.656911140 0.651064110
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839577560 0.855675070 0.544627280
0.965186660 0.386808900 0.650725400
0.543262760 0.213387170 0.649320310
0.572053390 0.509009960 0.701364940
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301807220 0.186872530 0.552244650
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357229070 0.437715230 0.594831550
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196386430 0.406745150 0.513606260
0.265553040 0.071117070 0.356231120
0.151696880 0.071174230 0.637500720
0.012226590 0.145558030 0.336063180
0.896644220 0.230045430 0.658271540
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377211550 0.687225920 0.562885850
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375452540 0.944221430 0.591466990
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.184979900 0.864632760 0.519580950
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.923840250 0.538359600 0.678969840
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.783984950 0.200435700 0.555998190
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920842490 0.428075530 0.585867400
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704110650 0.435799460 0.514525420
0.757023620 0.098367930 0.359767150
0.668188090 0.097642680 0.650910070
0.506479600 0.186823210 0.337860890
0.393199030 0.149974710 0.662283470
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.834559620 0.718200900 0.585411180
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886390160 0.977812220 0.593563580
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691474260 0.906702680 0.519222220
0.774439330 0.622893030 0.359716800
0.671560270 0.578615080 0.651097820
0.518404930 0.682313640 0.334156250
0.416231450 0.597642100 0.679184830
0.566931160 0.339072760 0.693812840
0.541707880 0.268598750 0.582931390
0.828710180 0.778902350 0.698659180
0.121146900 0.366121390 0.673412010
0.167855840 0.645405820 0.626605250
0.670089960 0.498443680 0.763791760
0.411420530 0.656810730 0.782936250
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
0.614758140 0.227388190 0.559811580
0.081860150 0.014153570 0.619162810
0.767714260 0.857109030 0.694722780
0.148679660 0.269682740 0.674980090
0.120464100 0.612594680 0.660883970
0.767302330 0.525279990 0.770120490
0.493451200 0.609581670 0.803263700
0.371765620 0.681625540 0.742010220
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
0.30314247 0.08839901 0.60896170
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34330806 0.34683131 0.53634599
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.32735663 0.59219241 0.61737572
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34375180 0.83985666 0.53896642
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81378626 0.12138235 0.61671789
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83663075 0.35280924 0.53589052
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81881990 0.65691114 0.65106411
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83957756 0.85567507 0.54462728
0.96518666 0.38680890 0.65072540
0.54326276 0.21338717 0.64932031
0.57205339 0.50900996 0.70136494
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30180722 0.18687253 0.55224465
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35722907 0.43771523 0.59483155
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19638643 0.40674515 0.51360626
0.26555304 0.07111707 0.35623112
0.15169688 0.07117423 0.63750072
0.01222659 0.14555803 0.33606318
0.89664422 0.23004543 0.65827154
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37721155 0.68722592 0.56288585
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37545254 0.94422143 0.59146699
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18497990 0.86463276 0.51958095
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92384025 0.53835960 0.67896984
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78398495 0.20043570 0.55599819
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92084249 0.42807553 0.58586740
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70411065 0.43579946 0.51452542
0.75702362 0.09836793 0.35976715
0.66818809 0.09764268 0.65091007
0.50647960 0.18682321 0.33786089
0.39319903 0.14997471 0.66228347
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83455962 0.71820090 0.58541118
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88639016 0.97781222 0.59356358
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69147426 0.90670268 0.51922222
0.77443933 0.62289303 0.35971680
0.67156027 0.57861508 0.65109782
0.51840493 0.68231364 0.33415625
0.41623145 0.59764210 0.67918483
0.56693116 0.33907276 0.69381284
0.54170788 0.26859875 0.58293139
0.82871018 0.77890235 0.69865918
0.12114690 0.36612139 0.67341201
0.16785584 0.64540582 0.62660525
0.67008996 0.49844368 0.76379176
0.41142053 0.65681073 0.78293625
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
0.61475814 0.22738819 0.55981158
0.08186015 0.01415357 0.61916281
0.76771426 0.85710903 0.69472278
0.14867966 0.26968274 0.67498009
0.12046410 0.61259468 0.66088397
0.76730233 0.52527999 0.77012049
0.49345120 0.60958167 0.80326370
0.37176562 0.68162554 0.74201022
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95391723 0.86138824 14.26655984
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34530360 3.37963527 12.56534222
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.18986776 5.77051234 14.46368081
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.34962754 8.18383205 12.62673282
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92979373 1.18278846 14.44826938
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15239775 3.43788613 12.55467162
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.97884313 6.40115236 15.25292163
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18111241 8.33797170 12.75935364
9.40508767 3.76918970 15.24498644
5.29372618 2.07931287 15.21206844
5.57427129 4.95995593 16.43135338
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94090613 1.82094573 12.93781094
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48095437 4.26523727 13.93552321
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91365222 3.96345490 12.03260311
2.58763380 0.69298749 8.34566869
1.47818294 0.69354447 14.93516287
0.11913981 1.41836402 7.87318064
8.73718821 2.24163628 15.42177499
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67567005 6.69654928 13.18710957
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65852969 9.20079576 13.85669937
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80250334 8.42525830 12.17257623
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00219502 5.24594822 15.90668814
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.63940023 1.95310960 13.02574768
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97298389 4.17130495 13.72551397
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86107949 4.24656939 12.05413689
7.37668040 0.95852859 8.42850966
6.51103857 0.95146152 15.24931283
4.93529930 1.82046514 7.91529682
3.83145717 1.46140157 15.51576520
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13221600 6.99837939 13.71482579
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63726936 9.52811517 13.90581761
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73794646 8.83520106 12.16417202
7.54638465 6.06966901 8.42733008
6.54389817 5.63821050 15.25371138
5.05150353 6.64868245 7.82850569
4.05589244 5.82361587 15.91172486
5.52435864 3.30403348 16.25442520
5.27857493 2.61731217 13.65673007
8.07521718 7.58987375 16.36796370
1.18049416 3.56760398 15.77648108
1.63564102 6.28904084 14.67990728
6.52957100 4.85699472 17.89386894
4.00901330 6.40017393 18.34237993
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
5.99040004 2.21574329 13.11508656
0.79767150 0.13791692 14.50554818
7.48085342 8.35194466 16.27574298
1.44878218 2.62787492 15.81321755
1.17384074 5.96931859 15.48297817
7.47683944 5.11849631 18.04213640
4.80834640 5.93995886 18.81860492
3.62260317 6.64197738 17.38357799
--------------------------------------------------------------------------------------------------------
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 1356 (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) : 0.4224833E+04 (-0.2385065E+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 = 45926.91029887
-Hartree energ DENC = -76052.46865388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.02812058
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02663574
eigenvalues EBANDS = -1921.72373548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.83258224 eV
energy without entropy = 4224.80594650 energy(sigma->0) = 4224.82370366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4652749E+04 (-0.4557381E+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 = 45926.91029887
-Hartree energ DENC = -76052.46865388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.02812058
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00731548
eigenvalues EBANDS = -6574.45375114
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.91675369 eV
energy without entropy = -427.92406917 energy(sigma->0) = -427.91919218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129088E+03 (-0.5106210E+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 = 45926.91029887
-Hartree energ DENC = -76052.46865388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.02812058
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01685931
eigenvalues EBANDS = -7087.37207492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.82553364 eV
energy without entropy = -940.84239295 energy(sigma->0) = -940.83115341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231909E+02 (-0.1227151E+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 = 45926.91029887
-Hartree energ DENC = -76052.46865388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.02812058
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01675775
eigenvalues EBANDS = -7099.69106384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.14462412 eV
energy without entropy = -953.16138187 energy(sigma->0) = -953.15021003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4067241E+00 (-0.4061543E+00)
number of electron 559.9999928 magnetization
augmentation part 51.8704056 magnetization
Broyden mixing:
rms(total) = 0.80989E+01 rms(broyden)= 0.80933E+01
rms(prec ) = 0.84122E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -76052.46865388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.02812058
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01663869
eigenvalues EBANDS = -7100.09766885
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.55134819 eV
energy without entropy = -953.56798687 energy(sigma->0) = -953.55689442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081860E+03 (-0.4722635E+02)
number of electron 559.9999942 magnetization
augmentation part 42.1863209 magnetization
Broyden mixing:
rms(total) = 0.37470E+01 rms(broyden)= 0.37447E+01
rms(prec ) = 0.37797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1293
1.1293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -77359.55662398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.85311606
PAW double counting = 45742.31770931 -45345.62982257
entropy T*S EENTRO = 0.01415655
eigenvalues EBANDS = -5744.99137320
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.36536797 eV
energy without entropy = -845.37952452 energy(sigma->0) = -845.37008682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4343135E+00 (-0.1433762E+01)
number of electron 559.9999944 magnetization
augmentation part 41.5283537 magnetization
Broyden mixing:
rms(total) = 0.14586E+01 rms(broyden)= 0.14584E+01
rms(prec ) = 0.14867E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
1.2744 1.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -77564.90441953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.61569506
PAW double counting = 65081.71095234 -64684.62423075
entropy T*S EENTRO = 0.01344469
eigenvalues EBANDS = -5550.36996612
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.93105446 eV
energy without entropy = -844.94449915 energy(sigma->0) = -844.93553602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3190749E+00 (-0.9518799E-01)
number of electron 559.9999943 magnetization
augmentation part 41.7334300 magnetization
Broyden mixing:
rms(total) = 0.59706E+00 rms(broyden)= 0.59704E+00
rms(prec ) = 0.61431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5597
1.0851 1.0851 2.5090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -77664.10069677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.53228267
PAW double counting = 74982.21351394 -74585.19250018
entropy T*S EENTRO = 0.01369732
eigenvalues EBANDS = -5454.70574640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.61197957 eV
energy without entropy = -844.62567689 energy(sigma->0) = -844.61654534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3824021E-01 (-0.4195237E-01)
number of electron 559.9999943 magnetization
augmentation part 41.6599347 magnetization
Broyden mixing:
rms(total) = 0.86804E-01 rms(broyden)= 0.86760E-01
rms(prec ) = 0.97332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4819
2.5187 1.3499 1.0295 1.0295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -77791.24290053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.38410120
PAW double counting = 82806.73334456 -82410.27530386
entropy T*S EENTRO = 0.01360215
eigenvalues EBANDS = -5332.81405274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.57373935 eV
energy without entropy = -844.58734151 energy(sigma->0) = -844.57827340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4110459E-02 (-0.6556247E-02)
number of electron 559.9999943 magnetization
augmentation part 41.6222341 magnetization
Broyden mixing:
rms(total) = 0.59402E-01 rms(broyden)= 0.59375E-01
rms(prec ) = 0.68000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
2.5564 1.6424 1.0197 1.0197 0.6950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -77813.86267894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.87273532
PAW double counting = 82362.43075960 -81965.93788016
entropy T*S EENTRO = 0.01369755
eigenvalues EBANDS = -5310.72195304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.57784981 eV
energy without entropy = -844.59154736 energy(sigma->0) = -844.58241566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1617515E-02 (-0.6845461E-03)
number of electron 559.9999943 magnetization
augmentation part 41.6328894 magnetization
Broyden mixing:
rms(total) = 0.32095E-01 rms(broyden)= 0.32092E-01
rms(prec ) = 0.41459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.5122 2.2828 1.0195 1.0195 1.0036 1.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -77827.03041534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.01824888
PAW double counting = 82140.45068376 -81743.87574827
entropy T*S EENTRO = 0.01377650
eigenvalues EBANDS = -5297.78024769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.57623230 eV
energy without entropy = -844.59000880 energy(sigma->0) = -844.58082446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1167346E-02 (-0.6334186E-03)
number of electron 559.9999943 magnetization
augmentation part 41.6337424 magnetization
Broyden mixing:
rms(total) = 0.11332E-01 rms(broyden)= 0.11321E-01
rms(prec ) = 0.21004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
2.9704 2.5123 1.1507 1.1507 0.9068 0.9333 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -77845.47229687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.16401017
PAW double counting = 81818.03248840 -81421.38962282
entropy T*S EENTRO = 0.01390581
eigenvalues EBANDS = -5279.55101950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.57506495 eV
energy without entropy = -844.58897076 energy(sigma->0) = -844.57970022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1491644E-02 (-0.4022505E-03)
number of electron 559.9999943 magnetization
augmentation part 41.6381587 magnetization
Broyden mixing:
rms(total) = 0.12908E-01 rms(broyden)= 0.12902E-01
rms(prec ) = 0.17369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
3.0851 2.5468 1.1665 1.1665 1.1556 1.1556 0.8769 0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -77859.77964555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24838218
PAW double counting = 81728.52204171 -81331.83528958
entropy T*S EENTRO = 0.01399847
eigenvalues EBANDS = -5265.37351369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.57655659 eV
energy without entropy = -844.59055506 energy(sigma->0) = -844.58122275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3322822E-02 (-0.2615674E-03)
number of electron 559.9999943 magnetization
augmentation part 41.6363699 magnetization
Broyden mixing:
rms(total) = 0.86884E-02 rms(broyden)= 0.86796E-02
rms(prec ) = 0.11830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5927
3.4623 2.4752 2.1197 1.1694 1.1694 0.8972 1.0279 1.0066 1.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -77868.20770102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.27954571
PAW double counting = 81780.29367150 -81383.61099333
entropy T*S EENTRO = 0.01403098
eigenvalues EBANDS = -5256.97590312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.57987942 eV
energy without entropy = -844.59391040 energy(sigma->0) = -844.58455641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4387464E-02 (-0.1191438E-03)
number of electron 559.9999943 magnetization
augmentation part 41.6358079 magnetization
Broyden mixing:
rms(total) = 0.38489E-02 rms(broyden)= 0.38425E-02
rms(prec ) = 0.55895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7254
4.8787 2.7891 2.4716 1.0830 1.0830 1.1048 1.1048 0.8903 0.9242 0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -77877.77733617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31178649
PAW double counting = 81861.92533887 -81465.24521210
entropy T*S EENTRO = 0.01412469
eigenvalues EBANDS = -5247.44043853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.58426688 eV
energy without entropy = -844.59839157 energy(sigma->0) = -844.58897511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2165502E-02 (-0.4201650E-04)
number of electron 559.9999943 magnetization
augmentation part 41.6342119 magnetization
Broyden mixing:
rms(total) = 0.37197E-02 rms(broyden)= 0.37183E-02
rms(prec ) = 0.43487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7224
5.4126 2.8018 2.4608 1.0441 1.0441 1.3314 1.0132 1.0132 1.0606 0.9221
0.8429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -77882.38026635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.32101937
PAW double counting = 81879.43024485 -81482.75601723
entropy T*S EENTRO = 0.01412799
eigenvalues EBANDS = -5242.84301086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.58643238 eV
energy without entropy = -844.60056037 energy(sigma->0) = -844.59114171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.9497998E-03 (-0.2290966E-04)
number of electron 559.9999943 magnetization
augmentation part 41.6342829 magnetization
Broyden mixing:
rms(total) = 0.26439E-02 rms(broyden)= 0.26420E-02
rms(prec ) = 0.30938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7122
5.6068 2.8088 2.4413 1.3060 1.3060 1.2664 1.0477 1.0477 0.8884 0.8884
0.9695 0.9695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -77883.44455700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31820734
PAW double counting = 81865.43864441 -81468.76448996
entropy T*S EENTRO = 0.01411844
eigenvalues EBANDS = -5241.77677528
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.58738218 eV
energy without entropy = -844.60150062 energy(sigma->0) = -844.59208833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.7247236E-03 (-0.3632144E-05)
number of electron 559.9999943 magnetization
augmentation part 41.6346274 magnetization
Broyden mixing:
rms(total) = 0.12481E-02 rms(broyden)= 0.12477E-02
rms(prec ) = 0.16202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8677
6.9975 3.1912 2.4944 2.4944 0.9510 0.9510 1.1700 1.1700 1.0587 1.0587
0.8567 0.9433 0.9433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -77884.01919429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31383234
PAW double counting = 81855.59462827 -81458.92100838
entropy T*S EENTRO = 0.01412592
eigenvalues EBANDS = -5241.19796062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.58810691 eV
energy without entropy = -844.60223283 energy(sigma->0) = -844.59281555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.5448330E-03 (-0.3723168E-05)
number of electron 559.9999943 magnetization
augmentation part 41.6348312 magnetization
Broyden mixing:
rms(total) = 0.70554E-03 rms(broyden)= 0.70483E-03
rms(prec ) = 0.84862E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8622
7.2143 3.3493 2.5564 2.4744 1.2367 1.2367 0.9653 0.9653 1.1554 1.0481
1.0481 1.0397 0.8908 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -77884.72405137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31167992
PAW double counting = 81850.35429732 -81453.68143836
entropy T*S EENTRO = 0.01412611
eigenvalues EBANDS = -5240.49073521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.58865174 eV
energy without entropy = -844.60277785 energy(sigma->0) = -844.59336044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1082287E-03 (-0.2989997E-05)
number of electron 559.9999943 magnetization
augmentation part 41.6346863 magnetization
Broyden mixing:
rms(total) = 0.62924E-03 rms(broyden)= 0.62806E-03
rms(prec ) = 0.70346E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8220
7.5060 3.4855 2.7714 2.4595 1.1874 1.1874 0.9579 0.9579 1.1958 1.1288
0.9399 0.9399 0.9362 0.8383 0.8383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -77884.80009445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31344650
PAW double counting = 81852.23573011 -81455.56238219
entropy T*S EENTRO = 0.01412799
eigenvalues EBANDS = -5240.41705778
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.58875997 eV
energy without entropy = -844.60288796 energy(sigma->0) = -844.59346930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3983146E-04 (-0.3393333E-06)
number of electron 559.9999943 magnetization
augmentation part 41.6348114 magnetization
Broyden mixing:
rms(total) = 0.52947E-03 rms(broyden)= 0.52943E-03
rms(prec ) = 0.57566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8044
7.4857 3.5686 2.7655 2.3933 1.5129 1.2277 1.2277 1.0456 1.0456 0.9068
0.9068 0.8433 0.9830 0.9830 0.9872 0.9872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -77884.82424062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31311118
PAW double counting = 81851.21765149 -81454.54345965
entropy T*S EENTRO = 0.01412889
eigenvalues EBANDS = -5240.39346095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.58879980 eV
energy without entropy = -844.60292869 energy(sigma->0) = -844.59350943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2199993E-04 (-0.1941773E-06)
number of electron 559.9999943 magnetization
augmentation part 41.6348248 magnetization
Broyden mixing:
rms(total) = 0.24410E-03 rms(broyden)= 0.24396E-03
rms(prec ) = 0.28245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9079
7.8182 4.6769 2.9635 2.5060 2.2706 0.9920 0.9920 0.9868 0.9868 1.2220
1.2220 1.0761 1.0025 1.0025 0.9795 0.8683 0.8683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -77884.82636525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31358577
PAW double counting = 81853.01356400 -81456.33898124
entropy T*S EENTRO = 0.01413015
eigenvalues EBANDS = -5240.39222508
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.58882180 eV
energy without entropy = -844.60295195 energy(sigma->0) = -844.59353185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1782160E-04 (-0.1717182E-06)
number of electron 559.9999943 magnetization
augmentation part 41.6347742 magnetization
Broyden mixing:
rms(total) = 0.94763E-04 rms(broyden)= 0.94574E-04
rms(prec ) = 0.11390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8736
8.0377 4.5972 2.9002 2.5141 2.2605 1.0358 1.0358 0.9782 0.9782 1.3245
1.1860 1.1860 1.0732 1.0732 0.9402 0.8930 0.8930 0.8179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -77884.85619700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31448936
PAW double counting = 81853.21283498 -81456.53785267
entropy T*S EENTRO = 0.01413225
eigenvalues EBANDS = -5240.36371640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.58883962 eV
energy without entropy = -844.60297187 energy(sigma->0) = -844.59355037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1228160E-05 (-0.5760876E-07)
number of electron 559.9999943 magnetization
augmentation part 41.6347742 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.91029887
-Hartree energ DENC = -77884.87356061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31460640
PAW double counting = 81853.33385019 -81456.65904072
entropy T*S EENTRO = 0.01413295
eigenvalues EBANDS = -5240.34629892
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.58884085 eV
energy without entropy = -844.60297380 energy(sigma->0) = -844.59355183
--------------------------------------------------------------------------------------------------------
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 -90.2623 2 -90.2741 3 -90.1997 4 -89.9650 5 -90.0165
6 -90.2141 7 -90.3343 8 -90.1500 9 -90.2184 10 -90.1395
11 -89.9390 12 -90.3688 13 -90.2020 14 -90.2347 15 -90.4075
16 -90.2540 17 -91.1280 18 -89.9788 19 -90.3268 20 -90.1848
21 -90.3809 22 -90.1963 23 -90.1493 24 -90.5153 25 -89.9588
26 -90.5108 27 -90.1798 28 -91.1244 29 -90.7354 30 -90.5336
31 -91.2716 32 -75.4613 33 -76.2503 34 -76.1351 35 -75.9882
36 -76.4757 37 -76.0746 38 -76.1284 39 -75.7648 40 -76.0633
41 -76.1874 42 -76.0715 43 -75.7046 44 -76.1600 45 -76.2854
46 -76.1612 47 -76.6590 48 -75.4895 49 -75.9421 50 -76.0881
51 -76.0094 52 -76.4477 53 -76.1734 54 -76.1433 55 -76.1941
56 -76.0518 57 -76.2600 58 -76.0521 59 -76.3141 60 -76.0898
61 -76.0465 62 -76.4298 63 -75.4903 64 -76.4473 65 -76.1173
66 -76.8549 67 -76.5258 68 -76.3738 69 -76.0999 70 -76.5175
71 -76.0736 72 -76.2989 73 -76.0572 74 -76.4648 75 -76.2336
76 -76.7658 77 -76.2543 78 -76.3618 79 -75.5166 80 -76.0512
81 -76.0754 82 -76.4331 83 -76.5127 84 -76.1886 85 -76.1420
86 -76.8679 87 -76.0511 88 -76.4635 89 -76.0403 90 -76.4118
91 -76.1434 92 -76.0565 93 -76.1557 94 -76.0420 95 -76.3598
96 -76.4366 97 -76.2543 98 -76.3088 99 -76.0050 100 -75.9125
101 -74.7587 102 -38.9493 103 -40.6902 104 -38.9866 105 -40.6500
106 -38.9618 107 -40.7337 108 -38.9925 109 -40.7196 110 -40.4232
111 -40.2834 112 -40.5310 113 -40.1993 114 -40.0012 115 -40.0260
116 -38.9102 117 -38.5810
E-fermi : -1.3710 XC(G=0): -6.1540 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8269 2.00000
3 -21.7877 2.00000
4 -21.6339 2.00000
5 -21.5958 2.00000
6 -21.5118 2.00000
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248 -3.2626 2.00000
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250 -3.2227 2.00000
251 -3.2046 2.00000
252 -3.1876 2.00000
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254 -3.1233 2.00000
255 -3.1080 2.00000
256 -3.0794 2.00000
257 -3.0634 2.00000
258 -3.0377 2.00000
259 -3.0313 2.00000
260 -3.0048 2.00000
261 -3.0003 2.00000
262 -2.9868 2.00000
263 -2.9634 2.00000
264 -2.9538 2.00000
265 -2.8997 2.00000
266 -2.8521 2.00000
267 -2.8333 2.00000
268 -2.8114 2.00000
269 -2.7789 2.00000
270 -2.7466 2.00000
271 -2.7103 2.00000
272 -2.6652 2.00000
273 -2.6343 2.00000
274 -2.6092 2.00000
275 -2.5772 2.00000
276 -2.5112 2.00000
277 -2.4427 2.00000
278 -2.4372 2.00000
279 -1.8108 2.00798
280 -1.5361 1.99263
281 2.3384 -0.00000
282 3.0475 -0.00000
283 3.1626 -0.00000
284 3.7073 -0.00000
285 4.2659 0.00000
286 4.4033 0.00000
287 4.4251 0.00000
288 4.4537 0.00000
289 4.6127 0.00000
290 4.6424 0.00000
291 4.8071 0.00000
292 4.8772 0.00000
293 5.1438 0.00000
294 5.1756 0.00000
295 5.2277 0.00000
296 5.2477 0.00000
297 5.3180 0.00000
298 5.3679 0.00000
299 5.4166 0.00000
300 5.4613 0.00000
301 5.5334 0.00000
302 5.5617 0.00000
303 5.7010 0.00000
304 5.7280 0.00000
305 5.8063 0.00000
306 5.8538 0.00000
307 5.9202 0.00000
308 5.9902 0.00000
309 6.0220 0.00000
310 6.0556 0.00000
311 6.1736 0.00000
312 6.2236 0.00000
313 6.2348 0.00000
314 6.2569 0.00000
315 6.2886 0.00000
316 6.3315 0.00000
317 6.3649 0.00000
318 6.3790 0.00000
319 6.4082 0.00000
320 6.4317 0.00000
321 6.5356 0.00000
322 6.5508 0.00000
323 6.5627 0.00000
324 6.6063 0.00000
325 6.6410 0.00000
326 6.6516 0.00000
327 6.7101 0.00000
328 6.7167 0.00000
329 6.7521 0.00000
330 6.8053 0.00000
331 6.8177 0.00000
332 6.8362 0.00000
333 6.8712 0.00000
334 6.8998 0.00000
335 6.9053 0.00000
336 6.9287 0.00000
337 6.9534 0.00000
338 6.9856 0.00000
339 7.0322 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8677 2.00000
3 -21.7512 2.00000
4 -21.6569 2.00000
5 -21.5502 2.00000
6 -21.5371 2.00000
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334 6.9382 0.00000
335 6.9576 0.00000
336 6.9818 0.00000
337 6.9999 0.00000
338 7.0203 0.00000
339 7.0540 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
19.205 26.799 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.799 37.402 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.003 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.904 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.358 -7.079 0.199 0.012 0.077 -0.081 -0.006 -0.034
-7.079 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
0.012 -0.008 0.060 6.442 0.021 -0.016 -2.148 -0.009
0.077 -0.043 -0.120 0.021 5.978 0.046 -0.009 -1.966
-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 -1.966 -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 57528.81140 57544.63861-69146.72808 -49.42810 336.58986 -113.12377
Hartree 67515.18643 67255.01696-56885.29198 14.98900 399.00206 -86.87867
E(xc) -2609.18565 -2607.69168 -2609.01561 0.60858 -0.23782 -0.16281
Local ************************118127.47447 45.43987 -760.09347 174.33370
n-local -799.62697 -794.12375 -782.14865 -10.91253 -5.52514 0.81873
augment 335.47714 331.60247 329.98940 0.76088 2.18700 1.41436
Kinetic 10524.20803 10466.06963 10434.95159 11.32267 33.85155 16.42273
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.1754648 -28.6016914 -47.1716636 12.7803872 5.7740408 -7.1757343
in kB -19.5729012 -20.6001290 -33.9749962 9.2049670 4.1587046 -5.1682626
external PRESSURE = -24.7160088 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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0.834E+02 -.149E+03 -.698E+03 -.961E+02 0.171E+03 0.671E+03 0.133E+02 -.226E+02 0.281E+02 -.436E-04 0.212E-03 0.857E-03
-.479E+02 0.218E+02 -.906E+03 0.279E+02 -.385E+02 0.924E+03 0.188E+02 0.175E+02 -.192E+02 -.124E-03 -.640E-04 0.570E-03
0.958E+02 -.106E+03 -.757E+03 -.116E+03 0.116E+03 0.775E+03 0.195E+02 -.982E+01 -.171E+02 -.531E-03 0.194E-03 0.663E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.948E-05 -.596E-04 -.153E-06
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.112E-04 -.507E-04 -.362E-04
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.242E-05 -.127E-04 0.484E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.126E-04 0.678E-04 -.592E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.107E-04 -.593E-04 0.258E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.270E-04 -.587E-04 -.721E-05
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.276E-04 -.348E-04 0.789E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.213E-04 0.735E-04 -.174E-04
-.318E+02 0.390E+02 -.272E+02 0.376E+02 -.422E+02 0.225E+02 -.565E+01 0.314E+01 0.455E+01 0.383E-04 -.487E-04 0.341E-05
0.456E+02 0.542E+02 -.958E+02 -.514E+02 -.588E+02 0.924E+02 0.577E+01 0.462E+01 0.338E+01 0.194E-04 -.779E-05 0.669E-04
0.479E+02 -.755E+02 -.146E+03 -.529E+02 0.821E+02 0.145E+03 0.501E+01 -.663E+01 0.534E+00 -.123E-04 -.506E-04 0.804E-04
-.253E+02 0.750E+02 -.162E+03 0.278E+02 -.829E+02 0.162E+03 -.242E+01 0.781E+01 -.428E+00 0.237E-05 0.458E-04 0.163E-03
0.276E+02 -.364E+01 -.199E+03 -.315E+02 0.121E+01 0.206E+03 0.398E+01 0.251E+01 -.657E+01 0.168E-04 0.269E-04 0.151E-03
-.855E+02 -.193E+02 -.156E+03 0.916E+02 0.213E+02 0.157E+03 -.728E+01 -.183E+01 -.141E+01 0.131E-04 0.553E-05 0.483E-04
-.421E+02 0.186E+02 -.152E+03 0.451E+02 -.201E+02 0.153E+03 -.474E+01 0.275E+01 -.337E+01 -.699E-04 0.466E-05 0.217E-04
0.462E+02 -.472E+02 -.902E+02 -.462E+02 0.471E+02 0.874E+02 0.250E+01 -.151E+01 0.502E+01 -.515E-04 0.379E-04 0.136E-03
-----------------------------------------------------------------------------------------------
-.115E+03 -.606E+02 0.817E+02 0.924E-13 -.313E-12 -.136E-11 0.115E+03 0.607E+02 -.817E+02 -.530E-03 -.258E-04 0.230E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 -0.001960 0.073151 0.110162
3.62532 1.19678 7.19420 -0.071695 -0.050474 -0.043566
2.95392 0.86139 14.26656 -0.130339 -0.073230 -0.165028
0.96230 3.86229 3.50492 -0.007382 -0.036968 0.008329
0.89405 3.71081 10.83523 -0.188101 0.476029 -0.634316
3.40850 3.60253 5.35461 -0.013852 0.016916 -0.050441
3.34530 3.37964 12.56534 0.080304 0.101180 0.095686
1.23929 6.13935 8.94711 -0.104868 -0.220306 0.241224
3.68274 6.07182 7.18273 -0.019544 0.000998 0.065814
3.18987 5.77051 14.46368 0.357593 -0.115058 0.087340
1.08982 8.71998 3.43246 -0.003232 -0.008542 -0.008849
0.84398 8.52481 10.85858 0.253060 -0.129001 -0.085012
3.48793 8.48349 5.35145 -0.012585 -0.031088 -0.057255
3.34963 8.18383 12.62673 0.106953 -0.245200 0.042208
6.07189 1.67656 9.05853 0.020812 -0.041469 -0.176843
8.45604 0.95268 7.21879 0.076838 -0.025334 -0.073696
7.92979 1.18279 14.44827 0.123878 0.015773 -0.074262
5.79779 3.58460 3.47826 0.036638 -0.022472 0.016120
5.83046 4.12716 10.79817 -0.277788 0.855838 -0.177886
8.23616 3.37556 5.37470 0.017972 0.053797 -0.054564
8.15240 3.43789 12.55467 -0.019985 0.028717 -0.019170
6.14379 6.60354 9.02142 -0.065211 -0.079170 0.147786
8.51838 5.88055 7.14556 0.054719 0.025240 0.054367
7.97884 6.40115 15.25292 -0.258626 -0.175920 -0.086946
5.86898 8.46188 3.45629 0.037906 0.001741 0.032125
5.73321 9.00119 10.85066 0.333408 -0.656870 0.589264
8.33456 8.27454 5.30321 0.004173 0.002849 -0.079248
8.18111 8.33797 12.75935 0.035841 -0.027073 0.013213
9.40509 3.76919 15.24499 -0.076299 0.061368 0.046229
5.29373 2.07931 15.21207 0.016212 0.629956 0.379448
5.57427 4.95996 16.43135 0.907757 0.241757 -0.403292
0.68013 0.15666 2.41968 -0.010118 -0.013952 0.007365
0.77674 0.28839 10.27115 -0.115798 0.019916 -0.089145
2.92021 2.35439 6.28671 0.004229 0.015010 0.020126
2.94091 1.82095 12.93781 -0.009346 -0.075697 0.002843
1.48725 2.62644 2.51923 0.007636 0.036025 -0.001257
1.50449 2.70336 9.72062 -0.020035 -0.161971 -0.087041
4.05737 4.77897 6.27447 0.021971 -0.080264 -0.023759
3.48095 4.26524 13.93552 -0.006518 -0.037686 0.045657
4.51547 3.01862 4.31122 0.037404 -0.020786 -0.004862
4.35234 3.66185 11.25916 -0.523146 -0.693013 1.239333
2.15280 4.25210 4.55288 -0.046849 0.021468 0.002701
1.91365 3.96345 12.03260 0.026730 0.012724 0.009757
2.58763 0.69299 8.34567 0.032873 -0.004149 -0.031792
1.47818 0.69354 14.93516 -0.095449 -0.028175 -0.018271
0.11914 1.41836 7.87318 -0.041928 0.026800 -0.041491
8.73719 2.24164 15.42177 -0.003183 0.021358 0.001528
0.47749 5.07869 2.56876 -0.005429 -0.010979 0.011004
0.67346 5.14452 10.10211 -0.264195 0.165444 -0.466615
2.98699 7.24018 6.28258 -0.015411 0.055803 -0.022528
3.67567 6.69655 13.18711 0.028556 0.088102 0.303187
1.59822 7.43957 2.49717 0.005424 -0.005017 0.007312
1.38621 7.59228 9.65365 -0.024766 0.124474 0.038942
4.09230 9.67716 6.28416 0.019053 -0.034451 0.007657
3.65853 9.20080 13.85670 0.007605 0.031180 0.017759
4.62673 7.89546 4.34654 0.019703 0.003483 0.014895
4.26854 8.48829 11.32903 0.210272 0.082926 -0.190025
2.25809 9.11915 4.50065 -0.025669 0.026169 0.014536
1.80250 8.42526 12.17258 0.024919 -0.004667 0.019873
2.68258 5.63446 8.39551 0.065138 0.022292 -0.081084
0.26254 6.26723 7.65904 -0.014722 0.063307 -0.088312
9.00220 5.24595 15.90669 0.168430 -0.091645 0.091631
5.41966 9.63397 2.44706 0.010074 -0.012742 0.000683
5.59094 0.79048 10.34187 0.077909 -0.041668 0.227982
7.94797 1.90773 6.00750 -0.027731 0.031906 0.024311
7.63940 1.95311 13.02575 0.023037 -0.057830 0.035874
6.32127 2.31611 2.53522 -0.016803 0.021063 -0.001503
6.40232 3.17232 9.60885 0.081070 -0.062856 0.174442
8.54868 4.34355 6.64167 -0.013564 -0.094561 -0.048348
8.97298 4.17130 13.72551 0.082617 0.025057 0.015883
9.48451 3.21744 4.35364 0.059392 -0.030345 -0.015221
9.20524 3.18990 11.41077 1.089770 -0.330135 -1.767340
6.96219 3.95791 4.55639 -0.049922 0.014461 -0.001747
6.86108 4.24657 12.05414 0.028256 -0.013821 -0.034277
7.37668 0.95853 8.42851 -0.082737 0.023982 0.065135
6.51104 0.95146 15.24931 0.003291 -0.183769 -0.012736
4.93530 1.82047 7.91530 0.064881 0.014584 0.070655
3.83146 1.46140 15.51577 -0.084402 -0.176121 0.002448
5.38295 4.77343 2.47535 -0.007341 0.001869 -0.021434
5.71103 5.65066 10.26152 -0.186436 0.063801 -0.353119
8.03299 6.78748 5.88898 -0.033264 0.046470 -0.012102
8.13222 6.99838 13.71483 0.221089 0.099013 -0.108345
6.36138 7.17899 2.51733 0.011880 0.013675 0.000763
6.30128 8.10329 9.62575 -0.008558 0.115258 -0.064328
8.65088 9.21306 6.59520 0.009693 -0.033098 0.003150
8.63727 9.52812 13.90582 0.001717 0.092854 0.027327
9.58184 8.14126 4.28272 0.069194 -0.025145 0.000221
9.10970 8.08260 11.38462 -0.757979 0.360267 1.680935
7.06457 8.87128 4.48811 -0.063602 0.041357 -0.017217
6.73795 8.83520 12.16417 -0.000296 0.016272 -0.032306
7.54638 6.06967 8.42733 -0.014005 -0.009963 -0.021216
6.54390 5.63821 15.25371 -0.862268 -0.352067 0.485675
5.05150 6.64868 7.82851 -0.002103 0.020115 -0.061461
4.05589 5.82362 15.91172 1.196205 -1.067879 -0.045039
5.52436 3.30403 16.25443 -0.470683 0.758224 -0.270215
5.27857 2.61731 13.65673 -0.073247 -0.072893 -0.083111
8.07522 7.58987 16.36796 0.111188 0.080271 0.114638
1.18049 3.56760 15.77648 0.007472 0.049737 -0.028097
1.63564 6.28904 14.67991 0.623354 -0.202748 0.482221
6.52957 4.85699 17.89387 -1.222221 0.717156 -0.652570
4.00901 6.40017 18.34238 -0.353223 0.193011 0.936826
0.98784 1.10046 2.51593 0.002747 -0.016567 -0.010829
1.92887 2.91052 1.70251 0.006997 -0.015726 -0.000131
0.91756 5.97300 2.56970 0.009080 0.008388 -0.007492
2.02938 7.68826 1.66312 -0.000090 -0.014128 0.010683
5.75480 0.82636 2.53414 0.003721 -0.014471 -0.025668
6.69750 2.58163 1.68004 0.001056 -0.011837 0.005402
5.75744 5.69562 2.54052 0.013737 0.016269 -0.007405
6.75099 7.43171 1.66419 0.005459 -0.018398 0.009418
5.99040 2.21574 13.11509 0.091137 -0.035618 -0.135167
0.79767 0.13792 14.50555 -0.003613 0.014558 0.014050
7.48085 8.35194 16.27574 -0.010964 0.032042 0.000371
1.44878 2.62787 15.81322 0.040308 -0.073043 0.006448
1.17384 5.96932 15.48298 0.069454 0.075242 -0.096947
7.47684 5.11850 18.04214 -1.143479 0.192767 -0.728427
4.80835 5.93996 18.81860 -1.683414 1.197434 -2.449794
3.62260 6.64198 17.38358 2.486180 -1.570840 2.269191
-----------------------------------------------------------------------------------
total drift: 0.061452 0.060257 0.060220
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.5888408492 eV
energy without entropy= -844.6029737998 energy(sigma->0) = -844.59355183
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.988 0.504 2.124
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.606 0.928 0.474 2.007
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.943 0.464 2.029
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.975 0.508 2.102
14 0.624 0.988 0.517 2.130
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.476 2.047
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.950 0.474 2.044
25 0.629 0.983 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.438 1.938
29 0.623 0.955 0.473 2.051
30 0.629 0.982 0.499 2.111
31 0.594 0.817 0.359 1.770
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 2.979 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 3.000 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.253
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.981 0.006 4.224
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 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.952 0.006 4.199
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 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.240 2.959 0.007 4.206
77 1.231 3.005 0.005 4.241
78 1.245 2.973 0.008 4.226
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.973 0.005 4.207
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 2.949 0.005 4.188
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 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.972 0.006 4.218
93 1.231 3.007 0.005 4.242
94 1.243 2.899 0.005 4.146
95 1.234 2.973 0.005 4.213
96 1.246 2.984 0.011 4.241
97 1.243 2.959 0.011 4.212
98 1.246 2.958 0.011 4.215
99 1.247 2.943 0.010 4.201
100 1.236 2.917 0.008 4.160
101 1.217 2.923 0.007 4.147
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 0.155
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.149 0.006 0.000 0.155
114 0.149 0.006 0.000 0.155
115 0.143 0.005 0.000 0.149
116 0.127 0.004 0.000 0.132
117 0.119 0.004 0.000 0.123
--------------------------------------------------
tot 108.01 239.00 15.98 363.00
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): 1049.255
User time (sec): 851.797
System time (sec): 197.457
Elapsed time (sec): 1049.758
Maximum memory used (kb): 942568.
Average memory used (kb): N/A
Minor page faults: 290180
Major page faults: 0
Voluntary context switches: 22679