./iterations/neb0_image04_iter30_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 05:30:51
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 0.334 0.591 0.619- 39 1.62 99 1.63 51 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 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 1.62 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 1.61 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 1.67
31 0.576 0.509 0.700- 95 1.62 92 1.63 100 1.68 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 0.595- 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 1.68
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 0.380 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 1.62
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 0.864 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 0.667 0.099 0.651- 17 1.65 30 1.67
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 0.718 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 0.887 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- 24 1.61 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.428 0.589 0.680- 10 1.69 31 1.71
95 0.557 0.345 0.693- 30 1.60 31 1.62
96 0.542 0.269 0.583- 110 0.98 30 1.64
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 0.177 0.645 0.629- 114 0.97 10 1.63
100 0.662 0.504 0.762- 115 0.98 31 1.68
101 0.412 0.651 0.785- 116 0.97 117 1.01
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 0.614 0.660- 99 0.97
115 0.760 0.529 0.765- 100 0.98
116 0.498 0.611 0.797- 101 0.97
117 0.410 0.652 0.742- 101 1.01
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
0.302791960 0.087912230 0.608726180
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343874570 0.347371170 0.536752660
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.334233050 0.590886420 0.619409890
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344293770 0.838362710 0.539219980
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812867970 0.121796070 0.616862720
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836785400 0.353007200 0.535860610
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.817544190 0.657035170 0.650978580
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839792920 0.856004340 0.544713810
0.965581360 0.387344650 0.650690610
0.541828570 0.216689030 0.650024570
0.575999590 0.508716780 0.700488580
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302335640 0.186978640 0.552138230
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357758450 0.437048000 0.595480570
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196578630 0.406783850 0.513801340
0.265553040 0.071117070 0.356231120
0.150638080 0.071856030 0.637169360
0.012226590 0.145558030 0.336063180
0.895884760 0.230949480 0.658348630
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.379830710 0.687737320 0.564876060
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374890330 0.943850230 0.591375910
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185413710 0.864119400 0.519633400
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924020910 0.539179920 0.679095300
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784312760 0.200474130 0.555955690
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920515470 0.428936760 0.585952820
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704296020 0.436039950 0.514508480
0.757023620 0.098367930 0.359767150
0.666683690 0.099396050 0.651131690
0.506479600 0.186823210 0.337860890
0.393875180 0.148109610 0.662217890
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.835696600 0.718415460 0.585645300
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886530320 0.978566820 0.593533150
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691626560 0.907006510 0.519245160
0.774439330 0.622893030 0.359716800
0.670901330 0.580085060 0.651770020
0.518404930 0.682313640 0.334156250
0.427985470 0.589012260 0.679864870
0.557032600 0.344621850 0.692696380
0.541970300 0.268569110 0.583253400
0.828916500 0.778524130 0.698572450
0.121491640 0.365685420 0.672962550
0.177247580 0.644990880 0.629147380
0.662377930 0.503546410 0.762301180
0.411942940 0.651300810 0.785205410
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
0.614916240 0.227670100 0.559922180
0.080800590 0.014395030 0.618994260
0.768705480 0.857315720 0.694951620
0.148753450 0.269048200 0.674640550
0.119520380 0.613515750 0.660499710
0.759705190 0.528603740 0.764797120
0.498401540 0.610802610 0.796947350
0.410020250 0.652306110 0.742096520
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
0.30279196 0.08791223 0.60872618
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34387457 0.34737117 0.53675266
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33423305 0.59088642 0.61940989
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34429377 0.83836271 0.53921998
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81286797 0.12179607 0.61686272
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83678540 0.35300720 0.53586061
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81754419 0.65703517 0.65097858
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83979292 0.85600434 0.54471381
0.96558136 0.38734465 0.65069061
0.54182857 0.21668903 0.65002457
0.57599959 0.50871678 0.70048858
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30233564 0.18697864 0.55213823
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35775845 0.43704800 0.59548057
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19657863 0.40678385 0.51380134
0.26555304 0.07111707 0.35623112
0.15063808 0.07185603 0.63716936
0.01222659 0.14555803 0.33606318
0.89588476 0.23094948 0.65834863
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37983071 0.68773732 0.56487606
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37489033 0.94385023 0.59137591
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18541371 0.86411940 0.51963340
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92402091 0.53917992 0.67909530
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78431276 0.20047413 0.55595569
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92051547 0.42893676 0.58595282
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70429602 0.43603995 0.51450848
0.75702362 0.09836793 0.35976715
0.66668369 0.09939605 0.65113169
0.50647960 0.18682321 0.33786089
0.39387518 0.14810961 0.66221789
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83569660 0.71841546 0.58564530
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88653032 0.97856682 0.59353315
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69162656 0.90700651 0.51924516
0.77443933 0.62289303 0.35971680
0.67090133 0.58008506 0.65177002
0.51840493 0.68231364 0.33415625
0.42798547 0.58901226 0.67986487
0.55703260 0.34462185 0.69269638
0.54197030 0.26856911 0.58325340
0.82891650 0.77852413 0.69857245
0.12149164 0.36568542 0.67296255
0.17724758 0.64499088 0.62914738
0.66237793 0.50354641 0.76230118
0.41194294 0.65130081 0.78520541
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
0.61491624 0.22767010 0.55992218
0.08080059 0.01439503 0.61899426
0.76870548 0.85731572 0.69495162
0.14875345 0.26904820 0.67464055
0.11952038 0.61351575 0.66049971
0.75970519 0.52860374 0.76479712
0.49840154 0.61080261 0.79694735
0.41002025 0.65230611 0.74209652
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95050175 0.85664490 14.26104215
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35082385 3.38489584 12.57486956
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.25687379 5.75778636 14.51133669
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35490867 8.16927452 12.63267314
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92084562 1.18681988 14.45166241
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15390471 3.43981512 12.55397090
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.96641220 6.40236095 15.25091786
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18321095 8.34118021 12.76138083
9.40893376 3.77441022 15.24417139
5.27975097 2.11148725 15.22856762
5.61272432 4.95709909 16.41082230
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94605522 1.82197970 12.93531777
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48611282 4.25873557 13.95072824
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91552508 3.96383201 12.03717338
2.58763380 0.69298749 8.34566869
1.46786566 0.70018815 14.92739987
0.11913981 1.41836402 7.87318064
8.72978778 2.25044564 15.42358103
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.70119198 6.70153252 13.23373557
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65305134 9.19717867 13.85456558
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80673052 8.42025595 12.17380501
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00395543 5.25394168 15.90962738
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64259451 1.95348407 13.02475200
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.96979730 4.17969705 13.72751516
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86288579 4.24891281 12.05374003
7.37668040 0.95852859 8.42850966
6.49637921 0.96854692 15.25450487
4.93529930 1.82046514 7.91529682
3.83804579 1.44322743 15.51422882
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.14329509 7.00047014 13.72031068
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63863513 9.53546824 13.90510471
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73943052 8.83816168 12.16470945
7.54638465 6.06966901 8.42733008
6.53747725 5.65253445 15.26945946
5.05150353 6.64868245 7.82850569
4.17042738 5.73952395 15.92765662
5.42790390 3.35810559 16.22826913
5.28113203 2.61702335 13.66427401
8.07722763 7.58618825 16.36593182
1.18385342 3.56335575 15.76595127
1.72715714 6.28499753 14.73946349
6.45442251 4.90671735 17.85894811
4.01410383 6.34648351 18.39554108
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
5.99194062 2.21849031 13.11767766
0.78734681 0.14026978 14.50159945
7.49051218 8.35395872 16.28110417
1.44950122 2.62169176 15.80526292
1.16464483 5.97829379 15.47397585
7.40281048 5.15088400 17.91742219
4.85658409 5.95185609 18.67062749
3.99536852 6.35627947 17.38559980
--------------------------------------------------------------------------------------------------------
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 1363 (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) : 0.4235305E+04 (-0.2386410E+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 = 45960.12861448
-Hartree energ DENC = -76067.49400947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03799020
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02220634
eigenvalues EBANDS = -1930.45016165
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.30455630 eV
energy without entropy = 4235.28234996 energy(sigma->0) = 4235.29715419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4664219E+04 (-0.4569653E+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 = 45960.12861448
-Hartree energ DENC = -76067.49400947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03799020
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01574233
eigenvalues EBANDS = -6594.66309609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.91484214 eV
energy without entropy = -428.93058448 energy(sigma->0) = -428.92008959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5134676E+03 (-0.5112121E+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 = 45960.12861448
-Hartree energ DENC = -76067.49400947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03799020
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01174747
eigenvalues EBANDS = -7108.12671303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.38245395 eV
energy without entropy = -942.39420142 energy(sigma->0) = -942.38636978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1228228E+02 (-0.1223550E+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 = 45960.12861448
-Hartree energ DENC = -76067.49400947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03799020
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01172942
eigenvalues EBANDS = -7120.40897848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.66473744 eV
energy without entropy = -954.67646686 energy(sigma->0) = -954.66864725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4026296E+00 (-0.4020418E+00)
number of electron 559.9999908 magnetization
augmentation part 51.8987049 magnetization
Broyden mixing:
rms(total) = 0.81214E+01 rms(broyden)= 0.81158E+01
rms(prec ) = 0.84335E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.12861448
-Hartree energ DENC = -76067.49400947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03799020
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01172403
eigenvalues EBANDS = -7120.81160267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.06736702 eV
energy without entropy = -955.07909106 energy(sigma->0) = -955.07127503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082395E+03 (-0.4708536E+02)
number of electron 559.9999923 magnetization
augmentation part 42.2504114 magnetization
Broyden mixing:
rms(total) = 0.37607E+01 rms(broyden)= 0.37584E+01
rms(prec ) = 0.37934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.12861448
-Hartree energ DENC = -77372.29231214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.95816865
PAW double counting = 45876.63371384 -45479.99865414
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5767.98621370
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82791614 eV
energy without entropy = -846.83951202 energy(sigma->0) = -846.83178143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4643357E+00 (-0.1442209E+01)
number of electron 559.9999926 magnetization
augmentation part 41.5681673 magnetization
Broyden mixing:
rms(total) = 0.14596E+01 rms(broyden)= 0.14594E+01
rms(prec ) = 0.14876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.2767 1.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.12861448
-Hartree energ DENC = -77579.53816827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.04405026
PAW double counting = 65483.40450929 -65086.43843486
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5571.69291828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36358047 eV
energy without entropy = -846.37517639 energy(sigma->0) = -846.36744578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3292632E+00 (-0.9711421E-01)
number of electron 559.9999925 magnetization
augmentation part 41.7822502 magnetization
Broyden mixing:
rms(total) = 0.59574E+00 rms(broyden)= 0.59573E+00
rms(prec ) = 0.61295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0858 1.0858 2.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.12861448
-Hartree energ DENC = -77675.87007113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96305716
PAW double counting = 75442.62583909 -75045.70998496
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5478.90053880
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03431726 eV
energy without entropy = -846.04591317 energy(sigma->0) = -846.03818256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4269042E-01 (-0.4152783E-01)
number of electron 559.9999925 magnetization
augmentation part 41.7061475 magnetization
Broyden mixing:
rms(total) = 0.85979E-01 rms(broyden)= 0.85932E-01
rms(prec ) = 0.96428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
2.5192 1.0358 1.0358 1.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.12861448
-Hartree energ DENC = -77800.26086600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86057905
PAW double counting = 83287.35817903 -82891.02358899
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5359.78331132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99162684 eV
energy without entropy = -846.00322276 energy(sigma->0) = -845.99549215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5835867E-02 (-0.7333547E-02)
number of electron 559.9999925 magnetization
augmentation part 41.6642878 magnetization
Broyden mixing:
rms(total) = 0.60478E-01 rms(broyden)= 0.60449E-01
rms(prec ) = 0.68601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
2.5521 1.6281 1.0227 1.0227 0.6482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.12861448
-Hartree energ DENC = -77823.26246738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39907111
PAW double counting = 82858.64939034 -82462.27814360
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5337.36269456
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99746271 eV
energy without entropy = -846.00905862 energy(sigma->0) = -846.00132801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.7533290E-03 (-0.6567985E-03)
number of electron 559.9999925 magnetization
augmentation part 41.6772208 magnetization
Broyden mixing:
rms(total) = 0.34956E-01 rms(broyden)= 0.34953E-01
rms(prec ) = 0.43706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.5116 2.2080 1.0306 1.0306 1.0104 1.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.12861448
-Hartree energ DENC = -77833.86158195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50443079
PAW double counting = 82657.94558001 -82261.49630022
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5326.94621939
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99670938 eV
energy without entropy = -846.00830529 energy(sigma->0) = -846.00057469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1815382E-03 (-0.7014958E-03)
number of electron 559.9999925 magnetization
augmentation part 41.6775081 magnetization
Broyden mixing:
rms(total) = 0.11924E-01 rms(broyden)= 0.11911E-01
rms(prec ) = 0.21229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4928
2.9178 2.5185 1.1395 1.1395 0.9057 0.9143 0.9143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.12861448
-Hartree energ DENC = -77851.27340176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65115403
PAW double counting = 82330.14903429 -81933.63308098
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5309.74797789
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99689092 eV
energy without entropy = -846.00848683 energy(sigma->0) = -846.00075622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.2553618E-02 (-0.4389713E-03)
number of electron 559.9999925 magnetization
augmentation part 41.6825728 magnetization
Broyden mixing:
rms(total) = 0.13594E-01 rms(broyden)= 0.13588E-01
rms(prec ) = 0.17913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
3.1067 2.5453 1.1324 1.1324 1.1425 1.1425 0.8908 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.12861448
-Hartree energ DENC = -77864.25916583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72409773
PAW double counting = 82222.12013051 -81825.55416428
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5296.88772405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99944454 eV
energy without entropy = -846.01104045 energy(sigma->0) = -846.00330984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3653609E-02 (-0.3027540E-03)
number of electron 559.9999925 magnetization
augmentation part 41.6823338 magnetization
Broyden mixing:
rms(total) = 0.97010E-02 rms(broyden)= 0.96923E-02
rms(prec ) = 0.12647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5807
3.4057 2.4504 2.1230 1.1428 1.1428 1.0276 0.9199 1.0068 1.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.12861448
-Hartree energ DENC = -77872.00755138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75130456
PAW double counting = 82264.16626616 -81867.59715823
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5289.17334063
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00309815 eV
energy without entropy = -846.01469406 energy(sigma->0) = -846.00696345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4565233E-02 (-0.1190789E-03)
number of electron 559.9999925 magnetization
augmentation part 41.6801416 magnetization
Broyden mixing:
rms(total) = 0.37297E-02 rms(broyden)= 0.37235E-02
rms(prec ) = 0.56665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6982
4.7083 2.7504 2.4964 1.0859 1.0859 1.0755 1.0755 0.9112 0.9112 0.8815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.12861448
-Hartree energ DENC = -77880.77856215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78826150
PAW double counting = 82363.56577975 -81967.00493224
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5280.43559163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00766338 eV
energy without entropy = -846.01925930 energy(sigma->0) = -846.01152869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2359146E-02 (-0.4448642E-04)
number of electron 559.9999925 magnetization
augmentation part 41.6789492 magnetization
Broyden mixing:
rms(total) = 0.38683E-02 rms(broyden)= 0.38670E-02
rms(prec ) = 0.45530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7152
5.3119 2.8158 2.4766 1.0245 1.0245 1.0407 1.0407 1.1541 1.1541 0.9123
0.9123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.12861448
-Hartree energ DENC = -77885.43495339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79465339
PAW double counting = 82382.48557598 -81985.92843071
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5275.78424917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01002253 eV
energy without entropy = -846.02161844 energy(sigma->0) = -846.01388783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1093396E-02 (-0.2492799E-04)
number of electron 559.9999925 magnetization
augmentation part 41.6790434 magnetization
Broyden mixing:
rms(total) = 0.25903E-02 rms(broyden)= 0.25882E-02
rms(prec ) = 0.30548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7107
5.6300 2.8042 2.4634 1.2956 1.2956 1.0029 1.0029 1.2133 1.0550 1.0550
0.8555 0.8555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.12861448
-Hartree energ DENC = -77886.72060576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79000690
PAW double counting = 82366.99324582 -81970.43697506
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5274.49416921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01111592 eV
energy without entropy = -846.02271184 energy(sigma->0) = -846.01498123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6781608E-03 (-0.3266821E-05)
number of electron 559.9999925 magnetization
augmentation part 41.6793121 magnetization
Broyden mixing:
rms(total) = 0.13558E-02 rms(broyden)= 0.13555E-02
rms(prec ) = 0.17454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8615
6.8567 3.1338 2.5255 2.4852 0.9681 0.9681 1.1886 1.1886 1.0443 1.0443
0.8885 0.9537 0.9537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.12861448
-Hartree energ DENC = -77887.37863814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78695155
PAW double counting = 82356.78374191 -81960.22800347
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5273.83322731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01179408 eV
energy without entropy = -846.02339000 energy(sigma->0) = -846.01565939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.6056432E-03 (-0.3975904E-05)
number of electron 559.9999925 magnetization
augmentation part 41.6796118 magnetization
Broyden mixing:
rms(total) = 0.70992E-03 rms(broyden)= 0.70921E-03
rms(prec ) = 0.86314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8460
7.1130 3.3521 2.5391 2.5034 0.9865 0.9865 1.2106 1.2106 1.0223 1.0223
0.8709 0.8709 1.0782 1.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.12861448
-Hartree energ DENC = -77888.12923902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78409443
PAW double counting = 82349.61842820 -81953.06364509
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5273.07941962
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01239973 eV
energy without entropy = -846.02399564 energy(sigma->0) = -846.01626503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.9604511E-04 (-0.2903528E-05)
number of electron 559.9999925 magnetization
augmentation part 41.6794390 magnetization
Broyden mixing:
rms(total) = 0.60210E-03 rms(broyden)= 0.60099E-03
rms(prec ) = 0.68712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8018
7.3134 3.4611 2.7593 2.4756 1.2644 1.2644 0.9863 0.9863 1.1420 0.9350
0.9350 1.0627 0.9526 0.8816 0.6072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.12861448
-Hartree energ DENC = -77888.24465749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78596618
PAW double counting = 82351.06978700 -81954.51498764
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5272.96598520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01249577 eV
energy without entropy = -846.02409169 energy(sigma->0) = -846.01636108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.4732219E-04 (-0.2806200E-06)
number of electron 559.9999925 magnetization
augmentation part 41.6795134 magnetization
Broyden mixing:
rms(total) = 0.52017E-03 rms(broyden)= 0.52013E-03
rms(prec ) = 0.57207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8308
7.5184 3.7624 2.7982 2.4568 1.6515 0.9673 0.9673 1.2309 1.2309 0.9933
0.9933 1.0670 1.0670 0.8659 0.8610 0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.12861448
-Hartree energ DENC = -77888.29325200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78639245
PAW double counting = 82350.52245155 -81953.96666304
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5272.91885343
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01254309 eV
energy without entropy = -846.02413901 energy(sigma->0) = -846.01640840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2966497E-04 (-0.2346630E-06)
number of electron 559.9999925 magnetization
augmentation part 41.6795416 magnetization
Broyden mixing:
rms(total) = 0.22017E-03 rms(broyden)= 0.22004E-03
rms(prec ) = 0.25428E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8994
7.9373 4.6208 2.9171 2.4999 2.1739 0.9820 0.9820 1.2025 1.2025 1.0521
1.0521 1.0752 1.0167 0.8542 0.8542 0.9336 0.9336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.12861448
-Hartree energ DENC = -77888.34211205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78685774
PAW double counting = 82352.50185781 -81955.94533913
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5272.87121851
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01257276 eV
energy without entropy = -846.02416868 energy(sigma->0) = -846.01643806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8830226E-05 (-0.1546309E-06)
number of electron 559.9999925 magnetization
augmentation part 41.6795416 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45960.12861448
-Hartree energ DENC = -77888.38788084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78760645
PAW double counting = 82353.01536548 -81956.45861939
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5272.82643466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01258159 eV
energy without entropy = -846.02417751 energy(sigma->0) = -846.01644689
--------------------------------------------------------------------------------------------------------
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 -90.2991 2 -90.2960 3 -90.2060 4 -89.9592 5 -90.0734
6 -90.2225 7 -90.3926 8 -90.1885 9 -90.2424 10 -90.3027
11 -89.9327 12 -90.4270 13 -90.2105 14 -90.3114 15 -90.4443
16 -90.2774 17 -91.2055 18 -89.9723 19 -90.3815 20 -90.1940
21 -90.4576 22 -90.2371 23 -90.1736 24 -90.6471 25 -89.9524
26 -90.5633 27 -90.1886 28 -91.2275 29 -90.8257 30 -90.5705
31 -90.9390 32 -75.4491 33 -76.2988 34 -76.1506 35 -75.9953
36 -76.4621 37 -76.1145 38 -76.1445 39 -75.8589 40 -76.0640
41 -76.2337 42 -76.0733 43 -75.7193 44 -76.1886 45 -76.2872
46 -76.1909 47 -76.7239 48 -75.4770 49 -75.9914 50 -76.1045
51 -76.0967 52 -76.4325 53 -76.2160 54 -76.1586 55 -76.1787
56 -76.0526 57 -76.3092 58 -76.0536 59 -76.3481 60 -76.1223
61 -76.0763 62 -76.5721 63 -75.4776 64 -76.4886 65 -76.1327
66 -76.9069 67 -76.5126 68 -76.4201 69 -76.1181 70 -76.6140
71 -76.0753 72 -76.3703 73 -76.0591 74 -76.5384 75 -76.2653
76 -76.7724 77 -76.2826 78 -76.3120 79 -75.5019 80 -76.1038
81 -76.0907 82 -76.5684 83 -76.4974 84 -76.2344 85 -76.1596
86 -76.9461 87 -76.0522 88 -76.5362 89 -76.0419 90 -76.4787
91 -76.1776 92 -76.3534 93 -76.1869 94 -76.3727 95 -76.5649
96 -76.4551 97 -76.3695 98 -76.3589 99 -76.0260 100 -76.3737
101 -74.7083 102 -38.9367 103 -40.6724 104 -38.9731 105 -40.6300
106 -38.9489 107 -40.7171 108 -38.9773 109 -40.7001 110 -40.4432
111 -40.2836 112 -40.6511 113 -40.2243 114 -40.0748 115 -40.5128
116 -38.9534 117 -38.4313
E-fermi : -1.3154 XC(G=0): -6.1406 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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255 -3.1576 2.00000
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258 -3.1022 2.00000
259 -3.0766 2.00000
260 -3.0635 2.00000
261 -3.0491 2.00000
262 -3.0281 2.00000
263 -3.0103 2.00000
264 -2.9980 2.00000
265 -2.9747 2.00000
266 -2.9666 2.00000
267 -2.9349 2.00000
268 -2.8658 2.00000
269 -2.8410 2.00000
270 -2.8042 2.00000
271 -2.7983 2.00000
272 -2.7330 2.00000
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274 -2.6609 2.00000
275 -2.5787 2.00000
276 -2.5680 2.00000
277 -2.5078 2.00000
278 -2.4604 2.00000
279 -2.4318 2.00000
280 -1.4839 2.00023
281 2.4683 -0.00000
282 3.1207 -0.00000
283 3.4909 -0.00000
284 3.7263 -0.00000
285 4.3426 0.00000
286 4.4515 0.00000
287 4.4824 0.00000
288 4.5059 0.00000
289 4.5638 0.00000
290 4.7138 0.00000
291 4.8395 0.00000
292 4.8982 0.00000
293 5.1576 0.00000
294 5.1908 0.00000
295 5.2291 0.00000
296 5.2944 0.00000
297 5.3302 0.00000
298 5.3753 0.00000
299 5.4240 0.00000
300 5.4899 0.00000
301 5.5993 0.00000
302 5.6473 0.00000
303 5.7007 0.00000
304 5.7333 0.00000
305 5.7841 0.00000
306 5.8651 0.00000
307 5.9210 0.00000
308 6.0231 0.00000
309 6.0381 0.00000
310 6.1138 0.00000
311 6.2053 0.00000
312 6.2262 0.00000
313 6.2348 0.00000
314 6.2463 0.00000
315 6.3097 0.00000
316 6.3474 0.00000
317 6.3613 0.00000
318 6.3902 0.00000
319 6.4006 0.00000
320 6.4277 0.00000
321 6.5422 0.00000
322 6.5484 0.00000
323 6.5947 0.00000
324 6.6138 0.00000
325 6.6419 0.00000
326 6.6556 0.00000
327 6.6702 0.00000
328 6.7490 0.00000
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332 6.8452 0.00000
333 6.8692 0.00000
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335 6.9128 0.00000
336 6.9366 0.00000
337 6.9688 0.00000
338 6.9957 0.00000
339 7.0672 0.00000
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
19.209 26.805 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.805 37.410 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.907
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
-7.078 3.881 -0.118 -0.009 -0.042 0.047 0.004 0.019
0.199 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.015 -0.009 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 57518.89385 57468.17026-69027.12411 -40.26317 384.52090 -144.66516
Hartree 67473.14626 67168.81851-56753.48711 15.00856 429.78822 -93.04780
E(xc) -2610.79119 -2609.39291 -2610.68983 0.66520 -0.10955 -0.43511
Local ************************117876.78591 38.25521 -833.61269 203.37151
n-local -801.05628 -794.74321 -782.54610 -10.08362 -5.38401 1.30868
augment 335.43973 332.02969 329.95982 0.46088 1.84753 1.92177
Kinetic 10530.52119 10477.34785 10441.12766 5.79178 27.67359 26.76869
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.3828507 -23.0829133 -42.3765691 9.8348495 4.7239876 -4.7774178
in kB -13.9603361 -16.6252752 -30.5213694 7.0834681 3.4024126 -3.4408952
external PRESSURE = -20.3689936 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 -.412E+01 -.101E+02 -.733E+02 -.448E+00 -.727E+00 -.406E-01 -.277E-04 -.840E-04 -.237E-03
0.233E+01 0.776E+01 0.231E+03 -.249E+01 -.756E+01 -.231E+03 0.837E-01 -.259E+00 -.318E+00 -.185E-04 -.645E-04 0.161E-03
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0.168E+02 -.104E+01 -.768E+02 -.140E+02 0.222E+01 0.774E+02 -.277E+01 -.687E+00 -.111E+01 -.102E-03 -.495E-04 -.403E-03
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-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.588E-05 0.582E-04 -.112E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.835E-05 -.318E-04 0.688E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.628E-05 -.673E-04 0.230E-05
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.132E-04 -.344E-06 0.426E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.424E-05 0.648E-04 -.495E-04
-.320E+02 0.391E+02 -.265E+02 0.377E+02 -.423E+02 0.219E+02 -.562E+01 0.310E+01 0.457E+01 0.860E-05 -.462E-04 0.259E-04
0.452E+02 0.547E+02 -.960E+02 -.509E+02 -.593E+02 0.927E+02 0.574E+01 0.463E+01 0.333E+01 -.332E-04 -.889E-04 0.372E-04
0.467E+02 -.769E+02 -.146E+03 -.517E+02 0.837E+02 0.146E+03 0.496E+01 -.671E+01 0.474E+00 -.917E-04 -.253E-04 0.949E-04
-.243E+02 0.750E+02 -.162E+03 0.267E+02 -.828E+02 0.162E+03 -.239E+01 0.778E+01 -.447E+00 0.219E-04 -.313E-04 0.239E-03
0.354E+02 -.473E+01 -.194E+03 -.401E+02 0.226E+01 0.200E+03 0.491E+01 0.244E+01 -.614E+01 -.260E-04 0.308E-04 0.302E-03
-.894E+02 -.184E+02 -.155E+03 0.966E+02 0.204E+02 0.155E+03 -.778E+01 -.187E+01 -.754E+00 -.763E-04 0.113E-04 0.109E-03
-.538E+02 0.156E+02 -.150E+03 0.612E+02 -.189E+02 0.153E+03 -.715E+01 0.334E+01 -.269E+01 -.161E-03 0.526E-04 0.892E-04
0.248E+02 -.352E+02 -.852E+02 -.255E+02 0.356E+02 0.796E+02 0.536E+00 -.283E+00 0.696E+01 -.793E-04 0.734E-04 0.294E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.528E+02 0.818E+02 -.284E-13 -.718E-12 -.188E-11 0.137E+03 0.529E+02 -.818E+02 -.599E-03 0.317E-03 0.265E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.008659 0.076433 0.086357
3.62532 1.19678 7.19420 -0.073983 -0.051524 -0.066919
2.95050 0.85664 14.26104 -0.080616 -0.003633 0.003302
0.96230 3.86229 3.50492 -0.006314 -0.035505 -0.018294
0.89405 3.71081 10.83523 -0.023830 0.493468 -0.517939
3.40850 3.60253 5.35461 -0.014906 0.016470 -0.077001
3.35082 3.38490 12.57487 -0.016681 -0.017221 -0.042040
1.23929 6.13935 8.94711 -0.101148 -0.217655 0.211136
3.68274 6.07182 7.18273 -0.022441 -0.000366 0.037501
3.25687 5.75779 14.51134 0.086547 -0.109235 -0.060915
1.08982 8.71998 3.43246 -0.001492 -0.010160 -0.035644
0.84398 8.52481 10.85858 0.361310 -0.144975 -0.034451
3.48793 8.48349 5.35145 -0.012810 -0.029742 -0.084040
3.35491 8.16927 12.63267 0.073944 -0.091114 0.066744
6.07189 1.67656 9.05853 0.015743 -0.051770 -0.199131
8.45604 0.95268 7.21879 0.074979 -0.028088 -0.100278
7.92085 1.18682 14.45166 0.062933 0.078089 -0.018353
5.79779 3.58460 3.47826 0.035865 -0.019693 -0.011601
5.83046 4.12716 10.79817 -0.276421 0.846872 -0.200277
8.23616 3.37556 5.37470 0.017440 0.055931 -0.082223
8.15390 3.43982 12.55397 -0.027040 0.003910 0.031934
6.14379 6.60354 9.02142 -0.062774 -0.077429 0.115070
8.51838 5.88055 7.14556 0.053432 0.021671 0.025396
7.96641 6.40236 15.25092 0.326022 -0.009893 -0.113483
5.86898 8.46188 3.45629 0.037939 -0.000158 0.004600
5.73321 9.00119 10.85066 0.333771 -0.642795 0.580573
8.33456 8.27454 5.30321 0.004108 0.005967 -0.106946
8.18321 8.34118 12.76138 0.021781 0.014312 -0.038203
9.40893 3.77441 15.24417 -0.070263 -0.030847 0.037622
5.27975 2.11149 15.22857 -0.038601 -0.174153 -0.153253
5.61272 4.95710 16.41082 0.097933 -0.045878 -0.579943
0.68013 0.15666 2.41968 -0.010130 -0.016122 0.016797
0.77674 0.28839 10.27115 -0.119059 -0.000327 -0.060390
2.92021 2.35439 6.28671 0.004830 0.009240 0.032488
2.94606 1.82198 12.93532 0.000755 -0.047225 0.041282
1.48725 2.62644 2.51923 0.006272 0.038805 0.008231
1.50449 2.70336 9.72062 -0.028680 -0.150200 -0.072371
4.05737 4.77897 6.27447 0.023086 -0.072694 -0.009864
3.48611 4.25874 13.95073 0.065136 -0.069717 -0.010532
4.51547 3.01862 4.31122 0.031398 -0.021327 0.008612
4.35234 3.66185 11.25916 -0.520030 -0.660855 1.321672
2.15280 4.25210 4.55288 -0.040136 0.020895 0.016372
1.91553 3.96383 12.03717 -0.001232 0.007281 -0.047381
2.58763 0.69299 8.34567 0.025690 -0.004323 -0.020519
1.46787 0.70019 14.92740 0.012335 -0.023339 -0.077485
0.11914 1.41836 7.87318 -0.036036 0.026905 -0.027816
8.72979 2.25045 15.42358 -0.029543 0.046244 0.006336
0.47749 5.07869 2.56876 -0.005336 -0.014626 0.021593
0.67346 5.14452 10.10211 -0.265462 0.155158 -0.446214
2.98699 7.24018 6.28258 -0.014711 0.048699 -0.008777
3.70119 6.70153 13.23374 0.235971 0.048531 0.189456
1.59822 7.43957 2.49717 0.003572 -0.000744 0.017938
1.38621 7.59228 9.65365 -0.031416 0.126280 0.042914
4.09230 9.67716 6.28416 0.019857 -0.028392 0.020250
3.65305 9.19718 13.85457 0.022892 0.032534 0.009144
4.62673 7.89546 4.34654 0.013467 0.003355 0.028676
4.26854 8.48829 11.32903 0.142372 -0.041856 -0.066362
2.25809 9.11915 4.50065 -0.019163 0.025838 0.028300
1.80673 8.42026 12.17381 0.040521 -0.113849 -0.025242
2.68258 5.63446 8.39551 0.059039 0.022379 -0.066859
0.26254 6.26723 7.65904 -0.009142 0.063147 -0.074715
9.00396 5.25394 15.90963 0.082106 -0.149821 0.020320
5.41966 9.63397 2.44706 0.010993 -0.014662 0.010757
5.59094 0.79048 10.34187 0.077581 -0.052854 0.237411
7.94797 1.90773 6.00750 -0.026592 0.025804 0.037515
7.64259 1.95348 13.02475 0.004074 -0.001462 0.033730
6.32127 2.31611 2.53522 -0.017008 0.023264 0.007408
6.40232 3.17232 9.60885 0.083366 -0.050852 0.192051
8.54868 4.34355 6.64167 -0.012497 -0.087589 -0.034421
8.96980 4.17970 13.72752 0.048834 0.017649 -0.033483
9.48451 3.21744 4.35364 0.052496 -0.032170 -0.001706
9.20524 3.18990 11.41077 1.115002 -0.320662 -1.763452
6.96219 3.95791 4.55639 -0.042401 0.013497 0.012509
6.86289 4.24891 12.05374 0.010367 -0.006431 -0.026808
7.37668 0.95853 8.42851 -0.087538 0.026251 0.077737
6.49638 0.96855 15.25450 0.154543 -0.019142 0.041770
4.93530 1.82047 7.91530 0.073144 0.016967 0.083330
3.83805 1.44323 15.51423 -0.257817 -0.120601 -0.022548
5.38295 4.77343 2.47535 -0.005965 -0.002465 -0.008974
5.71103 5.65066 10.26152 -0.188197 0.064219 -0.338217
8.03299 6.78748 5.88898 -0.032292 0.039871 0.002085
8.14330 7.00047 13.72031 0.141860 0.130095 -0.195681
6.36138 7.17899 2.51733 0.011567 0.018153 0.011511
6.30128 8.10329 9.62575 -0.003267 0.118807 -0.049448
8.65088 9.21306 6.59520 0.010520 -0.026968 0.016973
8.63864 9.53547 13.90510 -0.080572 0.060019 0.076680
9.58184 8.14126 4.28272 0.061938 -0.026612 0.014024
9.10970 8.08260 11.38462 -0.771942 0.364877 1.731097
7.06457 8.87128 4.48811 -0.056440 0.040981 -0.003293
6.73943 8.83816 12.16471 0.030740 -0.024465 0.001850
7.54638 6.06967 8.42733 -0.021334 -0.008355 -0.005337
6.53748 5.65253 15.26946 0.070098 -0.142073 -0.390705
5.05150 6.64868 7.82851 0.006291 0.021154 -0.045877
4.17043 5.73952 15.92766 0.207987 -0.300516 -0.145655
5.42790 3.35811 16.22827 0.062044 -0.332535 -0.070261
5.28113 2.61702 13.66427 -0.041255 0.077983 -0.245112
8.07723 7.58619 16.36593 0.068073 0.106705 0.173620
1.18385 3.56336 15.76595 0.026814 0.043068 -0.005470
1.72716 6.28500 14.73946 0.232813 0.049808 0.371429
6.45442 4.90672 17.85895 -0.725427 0.629873 -0.173116
4.01410 6.34648 18.39554 -0.404098 0.290575 -0.313351
0.98784 1.10046 2.51593 0.003106 -0.015710 -0.013293
1.92887 2.91052 1.70251 0.007432 -0.015402 -0.004460
0.91756 5.97300 2.56970 0.009876 0.009556 -0.010802
2.02938 7.68826 1.66312 0.000510 -0.015401 0.005586
5.75480 0.82636 2.53414 0.003623 -0.014001 -0.028053
6.69750 2.58163 1.68004 0.000383 -0.011379 0.001979
5.75744 5.69562 2.54052 0.013582 0.016891 -0.011039
6.75099 7.43171 1.66419 0.004501 -0.019519 0.004640
5.99194 2.21849 13.11768 0.039168 -0.054949 -0.041957
0.78735 0.14027 14.50160 0.032270 0.036137 0.026365
7.49051 8.35396 16.28110 -0.032177 0.073302 0.012926
1.44950 2.62169 15.80526 0.007533 -0.036701 -0.001140
1.16464 5.97829 15.47398 0.185320 -0.031643 0.133816
7.40281 5.15088 17.91742 -0.523498 0.214372 -0.272452
4.85658 5.95186 18.67063 0.230120 0.032454 0.099510
3.99537 6.35628 17.38560 -0.210560 0.141627 1.362643
-----------------------------------------------------------------------------------
total drift: 0.052462 0.058861 0.061120
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0125815887 eV
energy without entropy= -846.0241775063 energy(sigma->0) = -846.01644689
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.471 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.617 0.948 0.476 2.041
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.513 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.471 2.037
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.128
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 0.958 0.481 2.061
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.896 0.436 1.933
29 0.623 0.955 0.472 2.050
30 0.629 0.988 0.507 2.123
31 0.613 0.927 0.458 1.998
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 2.969 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 2.984 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 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.992 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 2.948 0.006 4.195
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 4.239
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 1.241 2.953 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.244 2.975 0.008 4.226
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 2.974 0.005 4.208
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 2.948 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 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.997 0.007 4.244
93 1.231 3.007 0.005 4.242
94 1.235 2.953 0.005 4.193
95 1.232 3.008 0.005 4.245
96 1.245 2.987 0.010 4.243
97 1.243 2.960 0.011 4.214
98 1.246 2.958 0.011 4.215
99 1.242 2.961 0.010 4.213
100 1.239 2.946 0.009 4.194
101 1.249 2.933 0.014 4.196
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 0.147 0.006 0.000 0.153
116 0.157 0.006 0.000 0.163
117 0.143 0.006 0.000 0.149
--------------------------------------------------
tot 108.10 239.27 16.09 363.45
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): 1082.259
User time (sec): 889.645
System time (sec): 192.614
Elapsed time (sec): 1082.613
Maximum memory used (kb): 942016.
Average memory used (kb): N/A
Minor page faults: 311467
Major page faults: 0
Voluntary context switches: 22772