./iterations/neb0_image04_iter32_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 06:13:16
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 1.60 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 0.347 0.537- 39 1.64 43 1.64 35 1.65 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 0.335 0.591 0.620- 39 1.62 99 1.63 51 1.65 94 1.68
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 0.838 0.539- 51 1.62 57 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 0.813 0.122 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 0.818 0.657 0.651- 92 1.62 97 1.63 82 1.65 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 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.217 0.650- 95 1.60 78 1.61 96 1.64 76 1.66
31 0.577 0.508 0.700- 92 1.61 95 1.62 100 1.67 94 1.71
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 0.358 0.437 0.596- 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 1.68
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.514- 5 1.60 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 1.68
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 0.381 0.688 0.565- 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- 26 1.62 14 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.864 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 0.539 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 0.429 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 1.57 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 0.666 0.100 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.662- 30 1.61 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 0.836 0.719 0.586- 28 1.65 24 1.65
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 0.979 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 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.671 0.580 0.652- 31 1.61 24 1.62
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.588 0.680- 10 1.68 31 1.71
95 0.556 0.344 0.692- 30 1.60 31 1.62
96 0.542 0.268 0.583- 110 0.98 30 1.64
97 0.829 0.778 0.699- 112 0.97 24 1.63
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.178 0.645 0.630- 114 0.97 10 1.63
100 0.660 0.506 0.762- 115 0.98 31 1.67
101 0.413 0.650 0.785- 116 0.96 117 0.99
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 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.120 0.613 0.661- 99 0.97
115 0.757 0.529 0.764- 100 0.98
116 0.499 0.611 0.797- 101 0.96
117 0.411 0.651 0.743- 101 0.99
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
0.302851830 0.087923390 0.608750580
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343950120 0.347328920 0.536744100
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.334897270 0.590603540 0.619514170
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344439690 0.838108270 0.539263340
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812622900 0.121910500 0.616890690
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836887920 0.353068360 0.535884830
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.818053330 0.657332210 0.650908010
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839892780 0.855877500 0.544760850
0.965556930 0.387471190 0.650697480
0.541670590 0.216792900 0.649902480
0.576896980 0.507934540 0.699774940
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302290770 0.186937260 0.552171590
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358042050 0.436800930 0.595566770
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196693250 0.406785560 0.513786360
0.265553040 0.071117070 0.356231120
0.150619880 0.071853800 0.637077760
0.012226590 0.145558030 0.336063180
0.895750150 0.231014160 0.658371970
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.380636410 0.687886340 0.565231080
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374860550 0.943920040 0.591381570
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185575280 0.863827800 0.519602040
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.923665900 0.539073480 0.679041250
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784389610 0.200487450 0.555980360
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920587660 0.429010040 0.585984000
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704429730 0.436030590 0.514512020
0.757023620 0.098367930 0.359767150
0.666457300 0.100140620 0.651203490
0.506479600 0.186823210 0.337860890
0.393921230 0.148039350 0.662175310
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.835984490 0.718506120 0.585642890
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886478500 0.978712180 0.593563490
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691763530 0.906985770 0.519258030
0.774439330 0.622893030 0.359716800
0.671306550 0.580269200 0.651772240
0.518404930 0.682313640 0.334156250
0.428748600 0.588079630 0.679751510
0.556177840 0.344331080 0.692488870
0.541947160 0.268496020 0.583224470
0.828786690 0.778373900 0.698548430
0.121561500 0.365698380 0.672927820
0.178461950 0.645108980 0.629676900
0.660064040 0.505789000 0.761892880
0.413106650 0.650186290 0.784999320
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
0.614861700 0.227578860 0.559934760
0.080667030 0.014378910 0.618993140
0.768839920 0.857278830 0.694970960
0.148793020 0.268970050 0.674627000
0.119758280 0.613469940 0.660660780
0.757369430 0.529363930 0.764185610
0.498862480 0.611339210 0.797194460
0.410579450 0.651129250 0.742583610
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
0.30285183 0.08792339 0.60875058
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34395012 0.34732892 0.53674410
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33489727 0.59060354 0.61951417
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34443969 0.83810827 0.53926334
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81262290 0.12191050 0.61689069
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83688792 0.35306836 0.53588483
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81805333 0.65733221 0.65090801
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83989278 0.85587750 0.54476085
0.96555693 0.38747119 0.65069748
0.54167059 0.21679290 0.64990248
0.57689698 0.50793454 0.69977494
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30229077 0.18693726 0.55217159
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35804205 0.43680093 0.59556677
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19669325 0.40678556 0.51378636
0.26555304 0.07111707 0.35623112
0.15061988 0.07185380 0.63707776
0.01222659 0.14555803 0.33606318
0.89575015 0.23101416 0.65837197
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38063641 0.68788634 0.56523108
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37486055 0.94392004 0.59138157
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18557528 0.86382780 0.51960204
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92366590 0.53907348 0.67904125
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78438961 0.20048745 0.55598036
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92058766 0.42901004 0.58598400
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70442973 0.43603059 0.51451202
0.75702362 0.09836793 0.35976715
0.66645730 0.10014062 0.65120349
0.50647960 0.18682321 0.33786089
0.39392123 0.14803935 0.66217531
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83598449 0.71850612 0.58564289
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88647850 0.97871218 0.59356349
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69176353 0.90698577 0.51925803
0.77443933 0.62289303 0.35971680
0.67130655 0.58026920 0.65177224
0.51840493 0.68231364 0.33415625
0.42874860 0.58807963 0.67975151
0.55617784 0.34433108 0.69248887
0.54194716 0.26849602 0.58322447
0.82878669 0.77837390 0.69854843
0.12156150 0.36569838 0.67292782
0.17846195 0.64510898 0.62967690
0.66006404 0.50578900 0.76189288
0.41310665 0.65018629 0.78499932
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
0.61486170 0.22757886 0.55993476
0.08066703 0.01437891 0.61899314
0.76883992 0.85727883 0.69497096
0.14879302 0.26897005 0.67462700
0.11975828 0.61346994 0.66066078
0.75736943 0.52936393 0.76418561
0.49886248 0.61133921 0.79719446
0.41057945 0.65112925 0.74258361
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95108514 0.85675365 14.26161379
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35156003 3.38448414 12.57466902
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.26334617 5.75502989 14.51377973
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35633056 8.16679518 12.63368897
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91845758 1.18793492 14.45231768
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15490370 3.44041108 12.55453831
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.97137342 6.40525540 15.24926457
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18418401 8.33994424 12.76248287
9.40869570 3.77564327 15.24433234
5.27821156 2.11249939 15.22570733
5.62146878 4.94947670 16.39410337
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94561800 1.82157648 12.93609932
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48887631 4.25632804 13.95274771
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91664197 3.96384867 12.03682243
2.58763380 0.69298749 8.34566869
1.46768831 0.70016642 14.92525390
0.11913981 1.41836402 7.87318064
8.72847610 2.25107590 15.42412783
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.70904298 6.70298462 13.24205287
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65276115 9.19785892 13.85469818
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80830491 8.41741451 12.17307032
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00049610 5.25290449 15.90836111
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64334336 1.95361387 13.02532996
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97050075 4.18041111 13.72824564
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86418871 4.24882160 12.05382296
7.37668040 0.95852859 8.42850966
6.49417320 0.97580225 15.25618698
4.93529930 1.82046514 7.91529682
3.83849452 1.44254280 15.51323127
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.14610039 7.00135356 13.72025422
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63813018 9.53688467 13.90581550
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74076520 8.83795958 12.16501096
7.54638465 6.06966901 8.42733008
6.54142584 5.65432877 15.26951147
5.05150353 6.64868245 7.82850569
4.17786356 5.73043610 15.92500086
5.41957485 3.35527223 16.22340765
5.28090655 2.61631114 13.66359625
8.07596272 7.58472436 16.36536908
1.18453416 3.56348204 15.76513763
1.73899035 6.28614834 14.75186892
6.43187523 4.92856987 17.84938259
4.02544339 6.33562327 18.39071287
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
5.99140916 2.21760124 13.11797238
0.78604535 0.14011270 14.50157321
7.49182221 8.35359925 16.28155726
1.44988680 2.62093024 15.80494548
1.16696300 5.97784741 15.47774934
7.38005008 5.15829153 17.90309593
4.86107564 5.95708489 18.67641671
4.00081755 6.34481177 17.39701119
--------------------------------------------------------------------------------------------------------
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 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4237289E+04 (-0.2386678E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -76095.05041733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20744907
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02310828
eigenvalues EBANDS = -1932.52271794
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.28869688 eV
energy without entropy = 4237.26558859 energy(sigma->0) = 4237.28099412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4664487E+04 (-0.4569484E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -76095.05041733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20744907
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01543154
eigenvalues EBANDS = -6597.00228939
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.19855132 eV
energy without entropy = -427.21398285 energy(sigma->0) = -427.20369516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5152950E+03 (-0.5130257E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -76095.05041733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20744907
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01258305
eigenvalues EBANDS = -7112.29442210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.49353251 eV
energy without entropy = -942.50611556 energy(sigma->0) = -942.49772686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1235657E+02 (-0.1230958E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -76095.05041733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20744907
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01247348
eigenvalues EBANDS = -7124.65087964
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.85009963 eV
energy without entropy = -954.86257311 energy(sigma->0) = -954.85425746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4069082E+00 (-0.4063359E+00)
number of electron 559.9999876 magnetization
augmentation part 51.9139222 magnetization
Broyden mixing:
rms(total) = 0.81291E+01 rms(broyden)= 0.81235E+01
rms(prec ) = 0.84411E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -76095.05041733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20744907
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01244159
eigenvalues EBANDS = -7125.05775598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.25700786 eV
energy without entropy = -955.26944945 energy(sigma->0) = -955.26115506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1083428E+03 (-0.4710060E+02)
number of electron 559.9999894 magnetization
augmentation part 42.2691946 magnetization
Broyden mixing:
rms(total) = 0.37648E+01 rms(broyden)= 0.37625E+01
rms(prec ) = 0.37975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -77400.42358064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.17445627
PAW double counting = 45913.19314251 -45516.59280687
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5771.56555875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91422221 eV
energy without entropy = -846.92581809 energy(sigma->0) = -846.91808750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4744437E+00 (-0.1446758E+01)
number of electron 559.9999896 magnetization
augmentation part 41.5829264 magnetization
Broyden mixing:
rms(total) = 0.14605E+01 rms(broyden)= 0.14603E+01
rms(prec ) = 0.14885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.2771 1.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -77608.45716579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.32304936
PAW double counting = 65584.99943747 -65188.08973910
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5574.51548575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43977852 eV
energy without entropy = -846.45137444 energy(sigma->0) = -846.44364383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3320915E+00 (-0.9713966E-01)
number of electron 559.9999895 magnetization
augmentation part 41.7975614 magnetization
Broyden mixing:
rms(total) = 0.59564E+00 rms(broyden)= 0.59563E+00
rms(prec ) = 0.61289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
1.0863 1.0863 2.5013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -77704.63236835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.24407723
PAW double counting = 75571.58435552 -75174.73032727
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5481.87354941
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10768698 eV
energy without entropy = -846.11928290 energy(sigma->0) = -846.11155229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4456725E-01 (-0.4149795E-01)
number of electron 559.9999896 magnetization
augmentation part 41.7215333 magnetization
Broyden mixing:
rms(total) = 0.85991E-01 rms(broyden)= 0.85945E-01
rms(prec ) = 0.96540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
2.5189 1.0370 1.0370 1.4015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -77829.05759873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15424467
PAW double counting = 83436.22892509 -83039.96076461
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5362.72805144
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06311974 eV
energy without entropy = -846.07471565 energy(sigma->0) = -846.06698504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5602980E-02 (-0.7447134E-02)
number of electron 559.9999896 magnetization
augmentation part 41.6791646 magnetization
Broyden mixing:
rms(total) = 0.60374E-01 rms(broyden)= 0.60345E-01
rms(prec ) = 0.68565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
2.5512 1.6414 1.0253 1.0253 0.6398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -77852.13972513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69434016
PAW double counting = 82997.83110991 -82601.52609377
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5340.22847918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06872272 eV
energy without entropy = -846.08031863 energy(sigma->0) = -846.07258802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.8924680E-03 (-0.6596298E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6922806 magnetization
Broyden mixing:
rms(total) = 0.34950E-01 rms(broyden)= 0.34947E-01
rms(prec ) = 0.43779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.5101 2.2052 1.0313 1.0313 1.0110 1.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -77862.63947028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79775533
PAW double counting = 82796.98054956 -82400.59754909
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5329.90924106
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06783025 eV
energy without entropy = -846.07942616 energy(sigma->0) = -846.07169555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1075876E-03 (-0.7117616E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6927694 magnetization
Broyden mixing:
rms(total) = 0.12011E-01 rms(broyden)= 0.11999E-01
rms(prec ) = 0.21355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4928
2.9160 2.5194 1.1397 1.1397 0.9003 0.9172 0.9172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -77879.91833422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94203003
PAW double counting = 82473.45583861 -82077.00675498
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5312.84084257
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06793784 eV
energy without entropy = -846.07953375 energy(sigma->0) = -846.07180314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.2645288E-02 (-0.4475170E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6977350 magnetization
Broyden mixing:
rms(total) = 0.13652E-01 rms(broyden)= 0.13646E-01
rms(prec ) = 0.17981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
3.1102 2.5448 1.1349 1.1349 1.1419 1.1419 0.8903 0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -77892.92210719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01524671
PAW double counting = 82364.95649894 -81968.45726633
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5299.96308056
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07058312 eV
energy without entropy = -846.08217904 energy(sigma->0) = -846.07444843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3768886E-02 (-0.3079516E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6976851 magnetization
Broyden mixing:
rms(total) = 0.97535E-02 rms(broyden)= 0.97448E-02
rms(prec ) = 0.12696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5756
3.4069 2.4644 2.0791 1.1373 1.1373 0.9165 1.0232 1.0077 1.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -77900.63589662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04182266
PAW double counting = 82407.33835565 -82010.83528375
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5292.28347524
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07435201 eV
energy without entropy = -846.08594792 energy(sigma->0) = -846.07821731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4533373E-02 (-0.1139538E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6953845 magnetization
Broyden mixing:
rms(total) = 0.35791E-02 rms(broyden)= 0.35730E-02
rms(prec ) = 0.56354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6996
4.7257 2.7515 2.4990 1.0887 1.0887 1.0739 1.0739 0.9038 0.9038 0.8864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -77909.14697599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07810602
PAW double counting = 82504.19411734 -82107.69957952
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5283.80467853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07888538 eV
energy without entropy = -846.09048130 energy(sigma->0) = -846.08275069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2510886E-02 (-0.4648926E-04)
number of electron 559.9999896 magnetization
augmentation part 41.6941953 magnetization
Broyden mixing:
rms(total) = 0.38775E-02 rms(broyden)= 0.38761E-02
rms(prec ) = 0.45653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7187
5.3328 2.8248 2.4741 1.0324 1.0324 1.0357 1.0357 1.1884 1.1411 0.9044
0.9044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -77913.98908510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08473983
PAW double counting = 82527.50684632 -82131.01621091
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5278.96781170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08139627 eV
energy without entropy = -846.09299218 energy(sigma->0) = -846.08526157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1117013E-02 (-0.2533361E-04)
number of electron 559.9999896 magnetization
augmentation part 41.6942547 magnetization
Broyden mixing:
rms(total) = 0.26026E-02 rms(broyden)= 0.26004E-02
rms(prec ) = 0.30673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7050
5.6275 2.8070 2.4633 1.2550 1.2550 1.0068 1.0068 1.2405 1.0520 1.0520
0.8470 0.8470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -77915.27765112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07956124
PAW double counting = 82510.96823526 -82114.47843909
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5277.67434487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08251328 eV
energy without entropy = -846.09410920 energy(sigma->0) = -846.08637859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6556429E-03 (-0.3355615E-05)
number of electron 559.9999896 magnetization
augmentation part 41.6945442 magnetization
Broyden mixing:
rms(total) = 0.13884E-02 rms(broyden)= 0.13882E-02
rms(prec ) = 0.17820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8579
6.8236 3.1161 2.5046 2.5046 0.9701 0.9701 1.1986 1.1986 1.0444 1.0444
0.8865 0.9458 0.9458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -77915.91397936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07662450
PAW double counting = 82500.84468031 -82104.35523606
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5277.03538362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08316892 eV
energy without entropy = -846.09476484 energy(sigma->0) = -846.08703423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.6183003E-03 (-0.4185599E-05)
number of electron 559.9999896 magnetization
augmentation part 41.6948545 magnetization
Broyden mixing:
rms(total) = 0.71737E-03 rms(broyden)= 0.71662E-03
rms(prec ) = 0.87357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8462
7.1186 3.3650 2.5604 2.4890 0.9865 0.9865 1.1968 1.1968 1.0216 1.0216
0.8687 0.8687 1.0836 1.0836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -77916.67891552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07377866
PAW double counting = 82493.68776013 -82097.19923600
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5276.26729980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08378723 eV
energy without entropy = -846.09538314 energy(sigma->0) = -846.08765253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.9911265E-04 (-0.3002929E-05)
number of electron 559.9999896 magnetization
augmentation part 41.6946698 magnetization
Broyden mixing:
rms(total) = 0.61147E-03 rms(broyden)= 0.61034E-03
rms(prec ) = 0.69724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8094
7.3472 3.5044 2.7741 2.4740 1.2566 1.2566 0.9846 0.9846 1.2045 0.9325
0.9325 1.0025 1.0025 0.8667 0.6174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -77916.81225435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07574812
PAW double counting = 82495.23624959 -82098.74781340
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5276.13594161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08388634 eV
energy without entropy = -846.09548226 energy(sigma->0) = -846.08775164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4854200E-04 (-0.2949137E-06)
number of electron 559.9999896 magnetization
augmentation part 41.6947421 magnetization
Broyden mixing:
rms(total) = 0.52665E-03 rms(broyden)= 0.52661E-03
rms(prec ) = 0.57784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8345
7.5328 3.7963 2.8147 2.4579 1.7083 0.9688 0.9688 1.2272 1.2272 0.9774
0.9774 1.0621 1.0621 0.8584 0.8564 0.8564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -77916.86733663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07625472
PAW double counting = 82494.70745019 -82098.21801534
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5276.08241311
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08393488 eV
energy without entropy = -846.09553080 energy(sigma->0) = -846.08780019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2767533E-04 (-0.2319896E-06)
number of electron 559.9999896 magnetization
augmentation part 41.6947700 magnetization
Broyden mixing:
rms(total) = 0.23299E-03 rms(broyden)= 0.23287E-03
rms(prec ) = 0.26658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8967
7.8763 4.6025 2.9220 2.4983 2.2041 0.9820 0.9820 1.1945 1.1945 1.0648
1.0648 1.0937 1.0142 0.8482 0.8482 0.9271 0.9271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -77916.91586214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07673874
PAW double counting = 82496.72454445 -82100.23439175
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5276.03511715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08396256 eV
energy without entropy = -846.09555847 energy(sigma->0) = -846.08782786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8737443E-05 (-0.1515759E-06)
number of electron 559.9999896 magnetization
augmentation part 41.6947700 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.57135839
-Hartree energ DENC = -77916.96100282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07745507
PAW double counting = 82497.31515276 -82100.82477110
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5275.99093050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08397129 eV
energy without entropy = -846.09556721 energy(sigma->0) = -846.08783660
--------------------------------------------------------------------------------------------------------
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 -90.3052 2 -90.3009 3 -90.1886 4 -89.9618 5 -90.0819
6 -90.2263 7 -90.3933 8 -90.1940 9 -90.2474 10 -90.2615
11 -89.9353 12 -90.4341 13 -90.2142 14 -90.3182 15 -90.4507
16 -90.2824 17 -91.2113 18 -89.9750 19 -90.3925 20 -90.1978
21 -90.4670 22 -90.2439 23 -90.1786 24 -90.6668 25 -89.9550
26 -90.5711 27 -90.1923 28 -91.2399 29 -90.8335 30 -90.5456
31 -90.8463 32 -75.4511 33 -76.3062 34 -76.1549 35 -75.9869
36 -76.4641 37 -76.1207 38 -76.1490 39 -75.8506 40 -76.0672
41 -76.2435 42 -76.0765 43 -75.7250 44 -76.1939 45 -76.2768
46 -76.1964 47 -76.7230 48 -75.4790 49 -75.9986 50 -76.1088
51 -76.0966 52 -76.4344 53 -76.2196 54 -76.1630 55 -76.1631
56 -76.0559 57 -76.3137 58 -76.0568 59 -76.3503 60 -76.1278
61 -76.0813 62 -76.5978 63 -75.4798 64 -76.4958 65 -76.1371
66 -76.9125 67 -76.5148 68 -76.4275 69 -76.1226 70 -76.6286
71 -76.0785 72 -76.3801 73 -76.0624 74 -76.5469 75 -76.2709
76 -76.7829 77 -76.2882 78 -76.3032 79 -75.5041 80 -76.1128
81 -76.0949 82 -76.6110 83 -76.4995 84 -76.2408 85 -76.1640
86 -76.9506 87 -76.0553 88 -76.5449 89 -76.0452 90 -76.4815
91 -76.1836 92 -76.3742 93 -76.1926 94 -76.2980 95 -76.5843
96 -76.4672 97 -76.3940 98 -76.3553 99 -76.0113 100 -76.3755
101 -74.6570 102 -38.9387 103 -40.6740 104 -38.9751 105 -40.6316
106 -38.9511 107 -40.7190 108 -38.9794 109 -40.7019 110 -40.4636
111 -40.2774 112 -40.6832 113 -40.2111 114 -40.0774 115 -40.5625
116 -39.0147 117 -38.5418
E-fermi : -1.2845 XC(G=0): -6.1387 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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277 -2.5105 2.00000
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279 -2.4344 2.00000
280 -1.4530 2.00021
281 2.4869 -0.00000
282 3.1201 -0.00000
283 3.5709 -0.00000
284 3.7860 -0.00000
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286 4.4507 0.00000
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288 4.5211 0.00000
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299 5.4267 0.00000
300 5.4972 0.00000
301 5.6107 0.00000
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303 5.7202 0.00000
304 5.7315 0.00000
305 5.7967 0.00000
306 5.8704 0.00000
307 5.9260 0.00000
308 6.0237 0.00000
309 6.0531 0.00000
310 6.1189 0.00000
311 6.2059 0.00000
312 6.2217 0.00000
313 6.2350 0.00000
314 6.2450 0.00000
315 6.3180 0.00000
316 6.3596 0.00000
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318 6.4008 0.00000
319 6.4140 0.00000
320 6.4279 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.412 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.015 0.076 -0.081 -0.007 -0.034
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0.015 -0.010 0.060 6.441 0.021 -0.016 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.047 -1.969 -0.016 0.046 0.668 0.005 -0.018
-0.007 0.004 -0.016 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.019 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 57541.75250 57484.84173-69035.21146 -39.44807 388.09432 -146.18591
Hartree 67493.79727 67184.22218-56760.96259 14.84979 434.64981 -93.63086
E(xc) -2611.11181 -2609.73725 -2611.05185 0.66869 -0.11141 -0.43501
Local ************************117892.80505 37.90666 -842.41250 205.61279
n-local -801.44408 -794.73285 -782.47351 -9.96136 -5.45557 1.21607
augment 335.50199 332.12235 330.00298 0.41424 1.86243 1.92079
Kinetic 10531.95176 10479.05834 10442.63635 5.05554 28.03295 26.82506
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0377689 -22.0871689 -40.6578356 9.4854805 4.6600470 -4.6770604
in kB -12.9915522 -15.9080987 -29.2834661 6.8318380 3.3563599 -3.3686136
external PRESSURE = -19.3943723 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
-----------------------------------------------------------------------------------------------
0.458E+01 0.109E+02 0.734E+02 -.413E+01 -.101E+02 -.733E+02 -.449E+00 -.729E+00 -.380E-01 -.417E-04 -.100E-03 -.230E-03
0.234E+01 0.777E+01 0.231E+03 -.250E+01 -.756E+01 -.231E+03 0.841E-01 -.259E+00 -.317E+00 -.528E-05 -.542E-04 0.174E-03
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0.235E+01 -.913E+01 0.508E+03 -.268E+01 0.118E+02 -.509E+03 0.321E+00 -.271E+01 0.146E+01 0.215E-04 -.316E-04 0.202E-03
0.167E+02 -.114E+01 -.769E+02 -.140E+02 0.231E+01 0.775E+02 -.276E+01 -.682E+00 -.108E+01 -.100E-03 -.296E-04 -.367E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.957E-06 -.525E-04 -.515E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.174E-04 -.549E-04 -.358E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.190E-04 -.174E-04 0.300E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.149E-04 0.731E-04 -.858E-04
-.322E+02 0.393E+02 -.264E+02 0.379E+02 -.424E+02 0.217E+02 -.564E+01 0.311E+01 0.458E+01 0.240E-04 -.523E-04 0.145E-04
0.452E+02 0.547E+02 -.961E+02 -.509E+02 -.593E+02 0.928E+02 0.575E+01 0.463E+01 0.331E+01 -.221E-04 -.832E-04 0.451E-04
0.466E+02 -.772E+02 -.146E+03 -.516E+02 0.841E+02 0.146E+03 0.496E+01 -.674E+01 0.466E+00 -.782E-04 -.444E-04 0.103E-03
-.241E+02 0.749E+02 -.162E+03 0.265E+02 -.827E+02 0.162E+03 -.238E+01 0.776E+01 -.449E+00 0.211E-04 0.207E-05 0.242E-03
0.363E+02 -.458E+01 -.193E+03 -.411E+02 0.208E+01 0.199E+03 0.499E+01 0.245E+01 -.608E+01 -.861E-05 0.388E-04 0.279E-03
-.903E+02 -.174E+02 -.155E+03 0.979E+02 0.195E+02 0.155E+03 -.792E+01 -.180E+01 -.728E+00 -.567E-04 0.198E-04 0.122E-03
-.547E+02 0.148E+02 -.152E+03 0.627E+02 -.183E+02 0.155E+03 -.742E+01 0.336E+01 -.290E+01 -.155E-03 0.487E-04 0.102E-03
0.256E+02 -.348E+02 -.828E+02 -.264E+02 0.352E+02 0.762E+02 0.605E+00 -.279E+00 0.743E+01 -.788E-04 0.739E-04 0.301E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.499E+02 0.843E+02 0.167E-12 0.263E-12 0.369E-12 0.137E+03 0.499E+02 -.842E+02 -.511E-03 0.578E-03 0.262E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.010013 0.076731 0.084475
3.62532 1.19678 7.19420 -0.074585 -0.051931 -0.068731
2.95109 0.85675 14.26161 -0.114927 -0.025586 -0.017204
0.96230 3.86229 3.50492 -0.006241 -0.035487 -0.020425
0.89405 3.71081 10.83523 -0.007501 0.493941 -0.510042
3.40850 3.60253 5.35461 -0.015094 0.016429 -0.079056
3.35156 3.38448 12.57467 -0.030298 -0.029746 0.005098
1.23929 6.13935 8.94711 -0.100595 -0.213633 0.209489
3.68274 6.07182 7.18273 -0.023239 -0.000461 0.035402
3.26335 5.75503 14.51378 0.107915 -0.105372 0.038071
1.08982 8.71998 3.43246 -0.001399 -0.010254 -0.037721
0.84398 8.52481 10.85858 0.381092 -0.153592 -0.026048
3.48793 8.48349 5.35145 -0.012970 -0.029715 -0.085992
3.35633 8.16680 12.63369 0.082623 -0.055822 0.108433
6.07189 1.67656 9.05853 0.016158 -0.052916 -0.201438
8.45604 0.95268 7.21879 0.074800 -0.028515 -0.102328
7.91846 1.18793 14.45232 0.104597 0.075202 -0.008343
5.79779 3.58460 3.47826 0.035815 -0.019665 -0.013628
5.83046 4.12716 10.79817 -0.259551 0.845601 -0.188215
8.23616 3.37556 5.37470 0.017459 0.056073 -0.084342
8.15490 3.44041 12.55454 -0.033577 -0.022492 0.034218
6.14379 6.60354 9.02142 -0.062037 -0.075292 0.111371
8.51838 5.88055 7.14556 0.053959 0.021455 0.023094
7.97137 6.40526 15.24926 0.225749 -0.096965 -0.105110
5.86898 8.46188 3.45629 0.037898 -0.000225 0.002645
5.73321 9.00119 10.85066 0.347433 -0.647759 0.598018
8.33456 8.27454 5.30321 0.004178 0.006170 -0.108983
8.18418 8.33994 12.76248 0.014213 0.113420 -0.095763
9.40870 3.77564 15.24433 -0.027817 -0.113061 0.054756
5.27821 2.11250 15.22571 -0.107061 -0.267069 -0.169910
5.62147 4.94948 16.39410 -0.300161 0.076202 -0.397640
0.68013 0.15666 2.41968 -0.010146 -0.016379 0.017667
0.77674 0.28839 10.27115 -0.118684 -0.003902 -0.054333
2.92021 2.35439 6.28671 0.004918 0.008766 0.033541
2.94562 1.82158 12.93610 0.009324 -0.015670 0.013286
1.48725 2.62644 2.51923 0.006142 0.039027 0.009124
1.50449 2.70336 9.72062 -0.029985 -0.150068 -0.071972
4.05737 4.77897 6.27447 0.023233 -0.072180 -0.008719
3.48888 4.25633 13.95275 0.042597 -0.108254 -0.095135
4.51547 3.01862 4.31122 0.030938 -0.021392 0.009716
4.35234 3.66185 11.25916 -0.504006 -0.657573 1.311754
2.15280 4.25210 4.55288 -0.039579 0.020789 0.017536
1.91664 3.96385 12.03682 -0.017722 0.013090 -0.053237
2.58763 0.69299 8.34567 0.025131 -0.004157 -0.019654
1.46769 0.70017 14.92525 -0.001599 -0.018791 -0.058467
0.11914 1.41836 7.87318 -0.035592 0.026772 -0.026482
8.72848 2.25108 15.42413 -0.018598 0.073207 0.008536
0.47749 5.07869 2.56876 -0.005347 -0.014924 0.022540
0.67346 5.14452 10.10211 -0.266657 0.153465 -0.443200
2.98699 7.24018 6.28258 -0.014552 0.048085 -0.007692
3.70904 6.70298 13.24205 0.224800 0.077422 0.104863
1.59822 7.43957 2.49717 0.003437 -0.000481 0.018835
1.38621 7.59228 9.65365 -0.033950 0.124139 0.037139
4.09230 9.67716 6.28416 0.019954 -0.027888 0.021344
3.65276 9.19786 13.85470 0.029789 -0.004339 -0.024662
4.62673 7.89546 4.34654 0.013018 0.003287 0.029758
4.26854 8.48829 11.32903 0.145009 -0.054415 -0.055453
2.25809 9.11915 4.50065 -0.018634 0.025750 0.029445
1.80830 8.41741 12.17307 0.032832 -0.124711 -0.025609
2.68258 5.63446 8.39551 0.058911 0.021879 -0.065855
0.26254 6.26723 7.65904 -0.009314 0.062488 -0.074092
9.00050 5.25290 15.90836 0.139465 -0.133593 0.061394
5.41966 9.63397 2.44706 0.011054 -0.014912 0.011600
5.59094 0.79048 10.34187 0.077965 -0.054445 0.240098
7.94797 1.90773 6.00750 -0.026544 0.025287 0.038640
7.64334 1.95361 13.02533 -0.002734 0.024939 0.012498
6.32127 2.31611 2.53522 -0.017067 0.023450 0.008180
6.40232 3.17232 9.60885 0.082916 -0.049172 0.194227
8.54868 4.34355 6.64167 -0.012560 -0.087172 -0.033279
8.97050 4.18041 13.72825 0.042418 0.021566 -0.072779
9.48451 3.21744 4.35364 0.051881 -0.032370 -0.000536
9.20524 3.18990 11.41077 1.124457 -0.319146 -1.762254
6.96219 3.95791 4.55639 -0.041885 0.013384 0.013648
6.86419 4.24882 12.05382 -0.021206 0.004778 -0.044759
7.37668 0.95853 8.42851 -0.088196 0.026564 0.078858
6.49417 0.97580 15.25619 0.235524 -0.119471 0.030660
4.93530 1.82047 7.91530 0.073971 0.017196 0.084781
3.83849 1.44254 15.51323 -0.277769 -0.125387 -0.005064
5.38295 4.77343 2.47535 -0.005886 -0.002761 -0.008082
5.71103 5.65066 10.26152 -0.188078 0.061240 -0.333337
8.03299 6.78748 5.88898 -0.032329 0.039297 0.003274
8.14610 7.00135 13.72025 0.153536 0.102550 -0.201525
6.36138 7.17899 2.51733 0.011498 0.018390 0.012312
6.30128 8.10329 9.62575 -0.002605 0.118520 -0.049121
8.65088 9.21306 6.59520 0.010518 -0.026473 0.018124
8.63813 9.53688 13.90582 -0.098697 0.038657 0.082441
9.58184 8.14126 4.28272 0.061312 -0.026798 0.015173
9.10970 8.08260 11.38462 -0.765465 0.362598 1.739632
7.06457 8.87128 4.48811 -0.055950 0.040881 -0.002191
6.74077 8.83796 12.16501 0.015915 -0.029969 -0.006897
7.54638 6.06967 8.42733 -0.022383 -0.008428 -0.003596
6.54143 5.65433 15.26951 0.274986 -0.067322 -0.639073
5.05150 6.64868 7.82851 0.007192 0.020907 -0.044173
4.17786 5.73044 15.92500 0.192233 -0.268919 -0.167126
5.41957 3.35527 16.22341 0.162995 -0.300339 0.002632
5.28091 2.61631 13.66360 -0.049245 0.106675 -0.313671
8.07596 7.58472 16.36537 0.108511 0.139022 0.212445
1.18453 3.56348 15.76514 0.002031 0.021845 -0.009311
1.73899 6.28615 14.75187 0.139312 0.081413 0.321317
6.43188 4.92857 17.84938 -0.682103 0.529593 -0.067460
4.02544 6.33562 18.39071 -0.879954 0.512472 0.184189
0.98784 1.10046 2.51593 0.003112 -0.015679 -0.013456
1.92887 2.91052 1.70251 0.007412 -0.015453 -0.004791
0.91756 5.97300 2.56970 0.009902 0.009586 -0.010998
2.02938 7.68826 1.66312 0.000482 -0.015523 0.005264
5.75480 0.82636 2.53414 0.003595 -0.013999 -0.028190
6.69750 2.58163 1.68004 0.000327 -0.011433 0.001779
5.75744 5.69562 2.54052 0.013552 0.016883 -0.011198
6.75099 7.43171 1.66419 0.004461 -0.019606 0.004416
5.99141 2.21760 13.11797 0.057883 -0.063676 -0.064855
0.78605 0.14011 14.50157 0.039531 0.038810 0.023424
7.49182 8.35360 16.28156 -0.052135 0.098350 0.013159
1.44989 2.62093 15.80495 -0.005894 -0.003453 -0.004330
1.16696 5.97785 15.47775 0.213762 -0.044490 0.144934
7.38005 5.15829 17.90310 -0.332794 0.225241 -0.219076
4.86108 5.95708 18.67642 0.598118 -0.143927 0.147861
4.00082 6.34481 17.39701 -0.152865 0.125116 0.829497
-----------------------------------------------------------------------------------
total drift: 0.054354 0.063905 0.053518
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0839712927 eV
energy without entropy= -846.0955672098 energy(sigma->0) = -846.08783660
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.119
4 0.627 0.982 0.503 2.113
5 0.624 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.471 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.951 0.479 2.048
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.115
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.038
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.622 0.960 0.484 2.066
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.601 0.897 0.437 1.934
29 0.623 0.955 0.473 2.051
30 0.631 0.994 0.513 2.137
31 0.616 0.941 0.470 2.027
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 4.220
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 4.233
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 1.237 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.218
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
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 1.235 2.985 0.006 4.225
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 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 2.999 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.950 0.006 4.196
63 1.240 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 2.990 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 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.976 0.008 4.228
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.976 0.005 4.210
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 2.947 0.005 4.186
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 3.002 0.007 4.248
93 1.231 3.007 0.005 4.242
94 1.235 2.956 0.005 4.196
95 1.233 3.011 0.005 4.249
96 1.245 2.989 0.011 4.245
97 1.243 2.962 0.011 4.216
98 1.246 2.957 0.011 4.214
99 1.242 2.964 0.010 4.215
100 1.239 2.953 0.010 4.202
101 1.247 2.950 0.015 4.211
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 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.148 0.006 0.000 0.154
116 0.159 0.006 0.000 0.166
117 0.147 0.006 0.000 0.154
--------------------------------------------------
tot 108.11 239.34 16.11 363.56
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): 1059.653
User time (sec): 868.506
System time (sec): 191.147
Elapsed time (sec): 1060.313
Maximum memory used (kb): 939752.
Average memory used (kb): N/A
Minor page faults: 294713
Major page faults: 0
Voluntary context switches: 22558