./iterations/neb0_image09_iter6_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 21:12:33
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 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.340 0.351 0.537- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.598 0.614- 39 1.62 99 1.63 51 1.64 94 1.67
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.841 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.616- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.658 0.653- 97 1.64 92 1.64 82 1.66 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.965 0.389 0.650- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.545 0.215 0.653- 95 1.61 78 1.62 96 1.64 76 1.67
31 0.625 0.483 0.721- 95 1.64 100 1.65 92 1.65 101 1.74
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.308 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.442 0.596- 10 1.62 7 1.64
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.374 0.688 0.560- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.943 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.935 0.546 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.095 0.651- 17 1.65 30 1.67
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.62 3 1.65
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.823 0.719 0.587- 28 1.66 24 1.66
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.593- 17 1.66 28 1.71
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.675 0.569 0.663- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.398 0.620 0.677- 117 0.97 10 1.67
95 0.568 0.332 0.701- 30 1.61 31 1.64
96 0.545 0.278 0.588- 110 0.98 30 1.64
97 0.832 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.160 0.651 0.622- 114 0.98 10 1.63
100 0.759 0.431 0.758- 115 0.97 31 1.65
101 0.525 0.576 0.768- 116 1.03 31 1.74
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.234 0.563- 96 0.98
111 0.081 0.019 0.618- 45 0.98
112 0.770 0.861 0.696- 97 0.97
113 0.146 0.267 0.672- 98 0.98
114 0.106 0.617 0.654- 99 0.98
115 0.833 0.496 0.766- 100 0.97
116 0.555 0.554 0.809- 101 1.03
117 0.373 0.690 0.704- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304352550 0.089573580 0.609361010
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340092750 0.350568360 0.537209140
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318090690 0.597978860 0.614388950
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339326400 0.841223220 0.538739280
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812466940 0.121853980 0.616496620
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831709400 0.353785360 0.536178780
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.816468090 0.657700430 0.652888140
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834630630 0.856515120 0.545183780
0.964524190 0.388827490 0.650457070
0.545106180 0.215307630 0.653215640
0.625259890 0.482966440 0.720764670
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307936460 0.188515840 0.552955980
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353525530 0.441678280 0.595590280
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191245090 0.405824980 0.514620680
0.260968990 0.073721060 0.356579720
0.150851310 0.075889930 0.636815120
0.007642540 0.148162020 0.336411780
0.895827860 0.231428870 0.657507710
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374181890 0.687932210 0.559938160
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371585340 0.942823180 0.592181610
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180566020 0.868208080 0.519827640
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.935356650 0.546490420 0.676794280
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780914220 0.200206170 0.555756160
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.913925990 0.430381540 0.586391170
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699628660 0.437237280 0.514759960
0.752439570 0.100971920 0.360115750
0.668197390 0.095425980 0.651491090
0.501895550 0.189427200 0.338209490
0.395018500 0.147572820 0.663457340
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823361570 0.719354370 0.586844040
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885361580 0.978506560 0.593349370
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687220560 0.908915980 0.519505500
0.769855280 0.625497020 0.360065400
0.675485700 0.568580520 0.663481070
0.513820880 0.684917630 0.334504850
0.398441440 0.620333750 0.676555610
0.567733320 0.331790240 0.701097190
0.545167330 0.277852680 0.588105550
0.831521250 0.782495850 0.699342310
0.120891310 0.364777230 0.671824200
0.160043580 0.651080340 0.621548750
0.759185670 0.431290680 0.757763580
0.525223730 0.576265620 0.768319940
0.096791500 0.115537260 0.107740110
0.193364540 0.301292740 0.073019520
0.089579700 0.615576420 0.110035070
0.203678490 0.791602890 0.071338170
0.585996230 0.087408040 0.108517420
0.682739690 0.267541050 0.072060390
0.586266540 0.587110340 0.108789430
0.688228400 0.765275110 0.071383700
0.613778800 0.233588270 0.563497910
0.081324900 0.018750530 0.618325110
0.770216720 0.860680730 0.695509920
0.145553200 0.267148510 0.672480000
0.106098470 0.617490320 0.653886440
0.832971130 0.495607040 0.765779180
0.554922210 0.553990480 0.809414730
0.373461570 0.690281210 0.703937170
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)
0.12179140 0.13152380 0.38629400
0.36746055 0.12542235 0.30742974
0.30435255 0.08957358 0.60936101
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34009275 0.35056836 0.53720914
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31809069 0.59797886 0.61438895
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33932640 0.84122322 0.53873928
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81246694 0.12185398 0.61649662
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83170940 0.35378536 0.53617878
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81646809 0.65770043 0.65288814
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83463063 0.85651512 0.54518378
0.96452419 0.38882749 0.65045707
0.54510618 0.21530763 0.65321564
0.62525989 0.48296644 0.72076467
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30793646 0.18851584 0.55295598
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35352553 0.44167828 0.59559028
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19124509 0.40582498 0.51462068
0.26096899 0.07372106 0.35657972
0.15085131 0.07588993 0.63681512
0.00764254 0.14816202 0.33641178
0.89582786 0.23142887 0.65750771
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37418189 0.68793221 0.55993816
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37158534 0.94282318 0.59218161
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18056602 0.86820808 0.51982764
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93535665 0.54649042 0.67679428
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78091422 0.20020617 0.55575616
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91392599 0.43038154 0.58639117
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69962866 0.43723728 0.51475996
0.75243957 0.10097192 0.36011575
0.66819739 0.09542598 0.65149109
0.50189555 0.18942720 0.33820949
0.39501850 0.14757282 0.66345734
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82336157 0.71935437 0.58684404
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88536158 0.97850656 0.59334937
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68722056 0.90891598 0.51950550
0.76985528 0.62549702 0.36006540
0.67548570 0.56858052 0.66348107
0.51382088 0.68491763 0.33450485
0.39844144 0.62033375 0.67655561
0.56773332 0.33179024 0.70109719
0.54516733 0.27785268 0.58810555
0.83152125 0.78249585 0.69934231
0.12089131 0.36477723 0.67182420
0.16004358 0.65108034 0.62154875
0.75918567 0.43129068 0.75776358
0.52522373 0.57626562 0.76831994
0.09679150 0.11553726 0.10774011
0.19336454 0.30129274 0.07301952
0.08957970 0.61557642 0.11003507
0.20367849 0.79160289 0.07133817
0.58599623 0.08740804 0.10851742
0.68273969 0.26754105 0.07206039
0.58626654 0.58711034 0.10878943
0.68822840 0.76527511 0.07138370
0.61377880 0.23358827 0.56349791
0.08132490 0.01875053 0.61832511
0.77021672 0.86068073 0.69550992
0.14555320 0.26714851 0.67248000
0.10609847 0.61749032 0.65388644
0.83297113 0.49560704 0.76577918
0.55492221 0.55399048 0.80941473
0.37346157 0.69028121 0.70393717
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96570864 0.87283363 14.27591475
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31397259 3.41605028 12.58556382
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.09957747 5.82689737 14.39370772
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30650503 8.19714825 12.62141146
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91693785 1.18738417 14.44308553
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10444254 3.44739776 12.56142488
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.95592634 6.40884345 15.29565442
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13290794 8.34615741 12.77239114
9.39863236 3.78885949 15.23870009
5.31168905 2.09802645 15.30332698
6.09273245 4.70617954 16.88584404
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
3.00063141 1.83695867 12.95447575
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44486589 4.30385450 13.95329849
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86355336 3.95448847 12.05636861
2.54296535 0.71836160 8.35383557
1.46994344 0.73949576 14.91910085
0.07447136 1.44373813 7.88134753
8.72923333 2.25511697 15.40388023
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64614807 6.70343159 13.11805203
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62084646 9.18717077 13.87344126
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75949308 8.46009736 12.17835561
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.11441451 5.32517753 15.85571982
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60947805 1.95087299 13.02007747
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90558730 4.19377545 13.73778469
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81740554 4.26057997 12.05963162
7.33201195 0.98390270 8.43667655
6.51112919 0.92986129 15.26292478
4.89063085 1.84583925 7.92346370
3.84918667 1.43799678 15.54326626
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02309861 7.00961917 13.74839438
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62724655 9.53488104 13.90079917
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69649705 8.85676816 12.17080861
7.50171620 6.09504312 8.43549697
6.58214882 5.54043053 15.54382219
5.00683508 6.67405656 7.83667258
3.88254089 6.04473057 15.85012833
5.53217514 3.23307027 16.42508062
5.31228492 2.70748543 13.77794863
8.10260915 7.62488996 16.38396785
1.17800361 3.55450606 15.73928237
1.55951586 6.34433518 14.56144522
7.39774811 4.20263440 17.75264267
5.11794810 5.61531661 17.99995369
0.94316735 1.12583203 2.52410082
1.88420595 2.93589287 1.71067795
0.87289326 5.99837362 2.57786641
1.98470838 7.71363187 1.67128782
5.71013478 0.85173191 2.54231139
6.65283402 2.60700560 1.68820776
5.71276877 5.72099103 2.54868395
6.70631776 7.45708556 1.67235448
5.98085704 2.27615885 13.20144872
0.79245585 0.18271116 14.48592281
7.50523819 8.38674845 16.29418384
1.41831696 2.60318057 15.75464625
1.03385744 6.01702327 15.31904227
8.11673724 4.82935359 17.94042958
5.40733959 5.39826051 18.96270928
3.63912905 6.72632100 16.49161476
--------------------------------------------------------------------------------------------------------
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 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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 1352
Maximum index for augmentation-charges 1352 (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) : 0.4233436E+04 (-0.2385840E+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 = 46167.18227208
-Hartree energ DENC = -76279.62787602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62009699
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01177101
eigenvalues EBANDS = -1926.81013540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.43604507 eV
energy without entropy = 4233.42427405 energy(sigma->0) = 4233.43212139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4660057E+04 (-0.4559242E+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 = 46167.18227208
-Hartree energ DENC = -76279.62787602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62009699
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01653956
eigenvalues EBANDS = -6586.87202925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.62108024 eV
energy without entropy = -426.63761980 energy(sigma->0) = -426.62659343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5158388E+03 (-0.5135930E+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 = 46167.18227208
-Hartree energ DENC = -76279.62787602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62009699
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01256024
eigenvalues EBANDS = -7102.70689717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.45992747 eV
energy without entropy = -942.47248771 energy(sigma->0) = -942.46411422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1236321E+02 (-0.1231808E+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 = 46167.18227208
-Hartree energ DENC = -76279.62787602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62009699
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01248686
eigenvalues EBANDS = -7115.07003448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.82313816 eV
energy without entropy = -954.83562502 energy(sigma->0) = -954.82730045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4067387E+00 (-0.4061977E+00)
number of electron 560.0000422 magnetization
augmentation part 51.8580021 magnetization
Broyden mixing:
rms(total) = 0.81121E+01 rms(broyden)= 0.81065E+01
rms(prec ) = 0.84243E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -76279.62787602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62009699
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01245546
eigenvalues EBANDS = -7115.47674181
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22987690 eV
energy without entropy = -955.24233235 energy(sigma->0) = -955.23402871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1078916E+03 (-0.4705183E+02)
number of electron 560.0000357 magnetization
augmentation part 42.2087169 magnetization
Broyden mixing:
rms(total) = 0.37584E+01 rms(broyden)= 0.37561E+01
rms(prec ) = 0.37915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -77594.81351933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.40398444
PAW double counting = 45845.65912659 -45448.97404532
entropy T*S EENTRO = 0.01522203
eigenvalues EBANDS = -5752.52849532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.33828385 eV
energy without entropy = -847.35350587 energy(sigma->0) = -847.34335786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4850655E+00 (-0.1435860E+01)
number of electron 560.0000357 magnetization
augmentation part 41.5361897 magnetization
Broyden mixing:
rms(total) = 0.14612E+01 rms(broyden)= 0.14610E+01
rms(prec ) = 0.14909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.2763 1.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -77811.12566603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.42128711
PAW double counting = 65403.99124714 -65006.94964301
entropy T*S EENTRO = 0.06224431
eigenvalues EBANDS = -5547.15213091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85321831 eV
energy without entropy = -846.91546263 energy(sigma->0) = -846.87396642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.3597124E+00 (-0.1046549E+00)
number of electron 560.0000357 magnetization
augmentation part 41.7523594 magnetization
Broyden mixing:
rms(total) = 0.61466E+00 rms(broyden)= 0.61450E+00
rms(prec ) = 0.63485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4830
1.0646 1.0646 2.3200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -77922.73122810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.37727240
PAW double counting = 75357.95763001 -74960.96882866
entropy T*S EENTRO = 0.09974166
eigenvalues EBANDS = -5439.12753629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49350591 eV
energy without entropy = -846.59324757 energy(sigma->0) = -846.52675313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) : 0.8998649E-01 (-0.7898264E-01)
number of electron 560.0000360 magnetization
augmentation part 41.6806977 magnetization
Broyden mixing:
rms(total) = 0.17463E+00 rms(broyden)= 0.17409E+00
rms(prec ) = 0.19521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
2.5180 1.1009 1.1009 0.6565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78046.75501444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.54893831
PAW double counting = 82326.26262974 -81929.78855048
entropy T*S EENTRO = 0.09998087
eigenvalues EBANDS = -5319.67094650
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40351942 eV
energy without entropy = -846.50350029 energy(sigma->0) = -846.43684638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.2761091E-01 (-0.2438959E-01)
number of electron 560.0000357 magnetization
augmentation part 41.6596992 magnetization
Broyden mixing:
rms(total) = 0.13601E+00 rms(broyden)= 0.13514E+00
rms(prec ) = 0.15509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
2.5193 1.1142 1.1142 0.6770 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78079.72357819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.60898286
PAW double counting = 83125.72886140 -82729.29802989
entropy T*S EENTRO = 0.11996822
eigenvalues EBANDS = -5287.71155599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37590851 eV
energy without entropy = -846.49587672 energy(sigma->0) = -846.41589791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.1553565E-01 (-0.5999935E-02)
number of electron 560.0000357 magnetization
augmentation part 41.6485440 magnetization
Broyden mixing:
rms(total) = 0.11252E+00 rms(broyden)= 0.11197E+00
rms(prec ) = 0.12722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0462
2.5202 1.1733 1.1088 0.7672 0.3540 0.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78086.94394412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.71095581
PAW double counting = 83003.51934978 -82607.06590046
entropy T*S EENTRO = 0.12791184
eigenvalues EBANDS = -5280.60818878
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36037285 eV
energy without entropy = -846.48828469 energy(sigma->0) = -846.40301013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.8269741E-02 (-0.3600039E-02)
number of electron 560.0000356 magnetization
augmentation part 41.6441429 magnetization
Broyden mixing:
rms(total) = 0.86063E-01 rms(broyden)= 0.85471E-01
rms(prec ) = 0.10333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0115
2.5356 1.4321 0.9908 0.9073 0.4907 0.4907 0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78093.80243520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.81482813
PAW double counting = 82845.37311741 -82448.88438290
entropy T*S EENTRO = 0.13373749
eigenvalues EBANDS = -5273.88641111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35210311 eV
energy without entropy = -846.48584060 energy(sigma->0) = -846.39668228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.4238844E-02 (-0.8827299E-02)
number of electron 560.0000358 magnetization
augmentation part 41.6433889 magnetization
Broyden mixing:
rms(total) = 0.74294E-01 rms(broyden)= 0.73761E-01
rms(prec ) = 0.90025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0057
2.5626 1.4021 1.0620 0.9990 0.9990 0.4099 0.4099 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78106.30304294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95456359
PAW double counting = 82643.36564149 -82246.82285974
entropy T*S EENTRO = 0.13197666
eigenvalues EBANDS = -5261.57358640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34786427 eV
energy without entropy = -846.47984093 energy(sigma->0) = -846.39185649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3948
total energy-change (2. order) : 0.5112094E-02 (-0.3119575E-02)
number of electron 560.0000357 magnetization
augmentation part 41.6446440 magnetization
Broyden mixing:
rms(total) = 0.51569E-01 rms(broyden)= 0.51056E-01
rms(prec ) = 0.62244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9948
2.5559 1.9673 1.0009 1.0009 0.9587 0.4622 0.4050 0.4050 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78117.42664033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03093707
PAW double counting = 82550.54074489 -82153.96227409
entropy T*S EENTRO = 0.14106810
eigenvalues EBANDS = -5250.56603089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34275218 eV
energy without entropy = -846.48382028 energy(sigma->0) = -846.38977488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.5242267E-02 (-0.2138217E-02)
number of electron 560.0000357 magnetization
augmentation part 41.6428972 magnetization
Broyden mixing:
rms(total) = 0.30631E-01 rms(broyden)= 0.30385E-01
rms(prec ) = 0.41021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0230
2.5174 2.4252 1.0399 1.0399 0.9452 0.9452 0.3897 0.3897 0.3390 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78128.28478457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12132486
PAW double counting = 82341.02398478 -81944.39564740
entropy T*S EENTRO = 0.13984000
eigenvalues EBANDS = -5239.84167065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33750991 eV
energy without entropy = -846.47734990 energy(sigma->0) = -846.38412324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.1339503E-02 (-0.9842023E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6436338 magnetization
Broyden mixing:
rms(total) = 0.26296E-01 rms(broyden)= 0.26102E-01
rms(prec ) = 0.34833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0153
2.5538 2.5538 1.1087 1.1087 0.8994 0.8154 0.8154 0.3829 0.3829 0.3485
0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78140.40934889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18734254
PAW double counting = 82227.58839433 -81830.92596761
entropy T*S EENTRO = 0.14127107
eigenvalues EBANDS = -5227.81730492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33617041 eV
energy without entropy = -846.47744148 energy(sigma->0) = -846.38326076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6945206E-04 (-0.5513285E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6448694 magnetization
Broyden mixing:
rms(total) = 0.13601E-01 rms(broyden)= 0.13467E-01
rms(prec ) = 0.20534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0375
2.6176 2.6176 1.2105 1.2105 0.9813 0.9813 0.7616 0.7616 0.3808 0.3808
0.3465 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78147.66023732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21604515
PAW double counting = 82208.28654645 -81811.61183978
entropy T*S EENTRO = 0.14350689
eigenvalues EBANDS = -5220.60956541
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33610095 eV
energy without entropy = -846.47960784 energy(sigma->0) = -846.38393658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.2356640E-02 (-0.2242109E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6443991 magnetization
Broyden mixing:
rms(total) = 0.83526E-02 rms(broyden)= 0.83196E-02
rms(prec ) = 0.13665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0925
3.0811 2.5466 1.7505 1.0725 1.0725 1.0897 0.7852 0.7852 0.7110 0.3809
0.3809 0.3467 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78157.94336041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25937419
PAW double counting = 82219.92810085 -81823.24864959
entropy T*S EENTRO = 0.14379425
eigenvalues EBANDS = -5210.37715997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33845759 eV
energy without entropy = -846.48225185 energy(sigma->0) = -846.38638901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3640081E-02 (-0.1264392E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6439171 magnetization
Broyden mixing:
rms(total) = 0.65191E-02 rms(broyden)= 0.65055E-02
rms(prec ) = 0.94943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
3.7843 2.5747 2.1091 1.1545 1.1545 1.0739 0.9348 0.7872 0.7872 0.6528
0.3809 0.3809 0.3468 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78167.72648852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29772248
PAW double counting = 82232.42641463 -81835.74290110
entropy T*S EENTRO = 0.14506791
eigenvalues EBANDS = -5200.64135614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34209767 eV
energy without entropy = -846.48716558 energy(sigma->0) = -846.39045364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3663837E-02 (-0.9527752E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6436581 magnetization
Broyden mixing:
rms(total) = 0.43663E-02 rms(broyden)= 0.43246E-02
rms(prec ) = 0.59430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
4.6038 2.5991 2.2454 1.1819 1.1819 1.0729 0.9074 0.9074 0.7328 0.7328
0.6006 0.3809 0.3809 0.3469 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78174.42309015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31151081
PAW double counting = 82252.47314438 -81855.79158126
entropy T*S EENTRO = 0.14601807
eigenvalues EBANDS = -5193.96120643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34576151 eV
energy without entropy = -846.49177958 energy(sigma->0) = -846.39443420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1762239E-02 (-0.2437946E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6434620 magnetization
Broyden mixing:
rms(total) = 0.32104E-02 rms(broyden)= 0.31972E-02
rms(prec ) = 0.40700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
4.8799 2.5934 2.3147 1.3169 1.3169 1.0175 1.0175 0.8408 0.8408 0.6724
0.6724 0.5687 0.3809 0.3809 0.3469 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78177.25800221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31596156
PAW double counting = 82263.13787270 -81866.45809089
entropy T*S EENTRO = 0.14585915
eigenvalues EBANDS = -5191.13056713
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34752375 eV
energy without entropy = -846.49338290 energy(sigma->0) = -846.39614347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.1048239E-02 (-0.8025791E-05)
number of electron 560.0000357 magnetization
augmentation part 41.6433779 magnetization
Broyden mixing:
rms(total) = 0.24341E-02 rms(broyden)= 0.24256E-02
rms(prec ) = 0.30377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
5.6680 2.7780 2.4740 1.8728 0.9708 0.9708 1.1480 1.1480 1.0766 0.7577
0.7577 0.7398 0.3808 0.3808 0.1991 0.3469 0.5355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78178.54332791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31544050
PAW double counting = 82270.93172206 -81874.25331952
entropy T*S EENTRO = 0.14597978
eigenvalues EBANDS = -5189.84450998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34857199 eV
energy without entropy = -846.49455177 energy(sigma->0) = -846.39723192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.1082666E-02 (-0.7051558E-05)
number of electron 560.0000357 magnetization
augmentation part 41.6433566 magnetization
Broyden mixing:
rms(total) = 0.12741E-02 rms(broyden)= 0.12720E-02
rms(prec ) = 0.15726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3577
6.5414 2.8858 2.5530 1.9151 1.5681 1.0835 1.0835 0.9701 0.9701 0.7937
0.7937 0.7154 0.7154 0.3809 0.3809 0.1991 0.3469 0.5415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78179.68867199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31268806
PAW double counting = 82277.80295178 -81881.12608015
entropy T*S EENTRO = 0.14577614
eigenvalues EBANDS = -5188.69576157
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34965466 eV
energy without entropy = -846.49543079 energy(sigma->0) = -846.39824670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.2908736E-03 (-0.2984698E-05)
number of electron 560.0000357 magnetization
augmentation part 41.6433480 magnetization
Broyden mixing:
rms(total) = 0.10012E-02 rms(broyden)= 0.99890E-03
rms(prec ) = 0.11690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
6.8207 3.0228 2.5349 1.8469 1.8469 1.0868 1.0868 1.0210 1.0210 0.8369
0.8369 0.7169 0.7169 0.6956 0.3809 0.3809 0.1991 0.3469 0.5462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78180.04138842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31307142
PAW double counting = 82277.51678267 -81880.83979655
entropy T*S EENTRO = 0.14568005
eigenvalues EBANDS = -5188.34373777
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34994553 eV
energy without entropy = -846.49562558 energy(sigma->0) = -846.39850554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1418081E-03 (-0.7799700E-06)
number of electron 560.0000357 magnetization
augmentation part 41.6433231 magnetization
Broyden mixing:
rms(total) = 0.62881E-03 rms(broyden)= 0.62843E-03
rms(prec ) = 0.75652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
7.3375 3.1944 2.5338 2.2483 1.5279 1.3390 1.0563 1.0563 1.0322 0.9467
0.9467 0.8083 0.8083 0.7386 0.7386 0.3809 0.3809 0.1991 0.3469 0.5405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78180.12982606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31308465
PAW double counting = 82275.88088574 -81879.20378786
entropy T*S EENTRO = 0.14567184
eigenvalues EBANDS = -5188.25555872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35008734 eV
energy without entropy = -846.49575918 energy(sigma->0) = -846.39864462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1126690E-03 (-0.5322634E-06)
number of electron 560.0000357 magnetization
augmentation part 41.6433170 magnetization
Broyden mixing:
rms(total) = 0.28684E-03 rms(broyden)= 0.28528E-03
rms(prec ) = 0.37666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4556
7.6682 3.5393 2.5436 2.5436 1.5991 1.5991 1.1057 1.1057 1.0512 1.0512
0.9187 0.9187 0.7920 0.7920 0.7447 0.7447 0.3809 0.3809 0.1991 0.3469
0.5414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78180.21603857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31310679
PAW double counting = 82274.33069886 -81877.65344026
entropy T*S EENTRO = 0.14563780
eigenvalues EBANDS = -5188.16960770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35020001 eV
energy without entropy = -846.49583780 energy(sigma->0) = -846.39874594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5382034E-04 (-0.3440059E-06)
number of electron 560.0000357 magnetization
augmentation part 41.6433000 magnetization
Broyden mixing:
rms(total) = 0.22760E-03 rms(broyden)= 0.22683E-03
rms(prec ) = 0.27128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
7.9278 4.2213 2.6134 2.6134 2.1457 1.3089 1.3089 1.1390 1.0768 1.0768
0.9895 0.9895 0.8121 0.8121 0.7910 0.7478 0.7478 0.3809 0.3809 0.1991
0.3469 0.5414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78180.23904673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31324730
PAW double counting = 82273.35475627 -81876.67735305
entropy T*S EENTRO = 0.14558080
eigenvalues EBANDS = -5188.14688147
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35025383 eV
energy without entropy = -846.49583462 energy(sigma->0) = -846.39878076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1928252E-04 (-0.2749342E-06)
number of electron 560.0000357 magnetization
augmentation part 41.6433082 magnetization
Broyden mixing:
rms(total) = 0.12681E-03 rms(broyden)= 0.12589E-03
rms(prec ) = 0.14794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
7.9662 4.5202 2.7408 2.6078 2.1574 1.2839 1.1846 1.1846 1.1274 1.1274
1.0561 1.0561 0.8456 0.8456 0.8125 0.8125 0.7495 0.7495 0.3809 0.3809
0.1991 0.3469 0.5413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78180.23177691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31326361
PAW double counting = 82273.33697839 -81876.65948559
entropy T*S EENTRO = 0.14551884
eigenvalues EBANDS = -5188.15421453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35027311 eV
energy without entropy = -846.49579194 energy(sigma->0) = -846.39877939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2752269E-05 (-0.9756607E-07)
number of electron 560.0000357 magnetization
augmentation part 41.6433082 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46167.18227208
-Hartree energ DENC = -78180.22839897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31329679
PAW double counting = 82273.23904714 -81876.56153077
entropy T*S EENTRO = 0.14551466
eigenvalues EBANDS = -5188.15764778
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35027586 eV
energy without entropy = -846.49579052 energy(sigma->0) = -846.39878075
--------------------------------------------------------------------------------------------------------
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 -90.0856 2 -90.1040 3 -90.1551 4 -89.9192 5 -89.9586
6 -90.1019 7 -90.3015 8 -90.0342 9 -90.0595 10 -89.7872
11 -89.9183 12 -90.2191 13 -90.0995 14 -90.0356 15 -90.2086
16 -90.0652 17 -90.9372 18 -89.9231 19 -90.1711 20 -90.0723
21 -90.2397 22 -90.0062 23 -89.9939 24 -90.5564 25 -89.9236
26 -90.3293 27 -90.0829 28 -91.0529 29 -90.6663 30 -90.3570
31 -90.3269 32 -75.4734 33 -76.0830 34 -75.9800 35 -76.0316
36 -76.4682 37 -75.9279 38 -75.9757 39 -75.7255 40 -75.9843
41 -76.1097 42 -76.0057 43 -75.7411 44 -75.9635 45 -76.2481
46 -75.9369 47 -76.4661 48 -75.4560 49 -75.9120 50 -75.9349
51 -75.8827 52 -76.4539 53 -76.0467 54 -75.9923 55 -76.1163
56 -75.9920 57 -76.0835 58 -76.0018 59 -76.1535 60 -75.9334
61 -75.9039 62 -76.3428 63 -75.4623 64 -76.2486 65 -75.9441
66 -76.6879 67 -76.5019 68 -76.1873 69 -75.9475 70 -76.3981
71 -76.0060 72 -76.1822 73 -75.9990 74 -76.3197 75 -76.0053
76 -76.5019 77 -76.0547 78 -76.1993 79 -75.4606 80 -75.8686
81 -75.9256 82 -76.4173 83 -76.5054 84 -75.9823 85 -75.9739
86 -76.7359 87 -76.0155 88 -76.3283 89 -76.0114 90 -76.2332
91 -75.9449 92 -76.0777 93 -75.9559 94 -75.8275 95 -76.2378
96 -76.1507 97 -76.1755 98 -76.1546 99 -75.7395 100 -75.8924
101 -75.8206 102 -38.9534 103 -40.6993 104 -38.9662 105 -40.6766
106 -38.9358 107 -40.7277 108 -38.9540 109 -40.7317 110 -40.1863
111 -40.2279 112 -40.4216 113 -39.9907 114 -39.7461 115 -40.1753
116 -39.5249 117 -40.1019
E-fermi : -2.3034 XC(G=0): -6.1344 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1977 2.00000
2 -21.6768 2.00000
3 -21.6226 2.00000
4 -21.5260 2.00000
5 -21.4994 2.00000
6 -21.3892 2.00000
7 -21.3647 2.00000
8 -21.3442 2.00000
9 -21.3136 2.00000
10 -21.2707 2.00000
11 -21.2621 2.00000
12 -21.2455 2.00000
13 -21.1689 2.00000
14 -21.1074 2.00000
15 -21.0035 2.00000
16 -20.9605 2.00000
17 -20.9152 2.00000
18 -20.8933 2.00000
19 -20.8052 2.00000
20 -20.7661 2.00000
21 -20.7598 2.00000
22 -20.7469 2.00000
23 -20.7350 2.00000
24 -20.6912 2.00000
25 -20.5727 2.00000
26 -20.5095 2.00000
27 -20.4497 2.00000
28 -20.4001 2.00000
29 -20.3414 2.00000
30 -20.3157 2.00000
31 -20.3069 2.00000
32 -20.2714 2.00000
33 -20.2293 2.00000
34 -20.1782 2.00000
35 -20.1148 2.00000
36 -20.1059 2.00000
37 -20.0946 2.00000
38 -20.0512 2.00000
39 -20.0355 2.00000
40 -20.0206 2.00000
41 -19.9702 2.00000
42 -19.9326 2.00000
43 -19.9197 2.00000
44 -19.8740 2.00000
45 -19.8642 2.00000
46 -19.8296 2.00000
47 -19.8226 2.00000
48 -19.7914 2.00000
49 -19.7375 2.00000
50 -19.7242 2.00000
51 -19.7196 2.00000
52 -19.6979 2.00000
53 -19.6821 2.00000
54 -19.6752 2.00000
55 -19.6635 2.00000
56 -19.6601 2.00000
57 -19.6493 2.00000
58 -19.6341 2.00000
59 -19.6331 2.00000
60 -19.6211 2.00000
61 -19.6158 2.00000
62 -19.6113 2.00000
63 -19.5898 2.00000
64 -19.5880 2.00000
65 -19.5784 2.00000
66 -19.5674 2.00000
67 -19.5608 2.00000
68 -19.5458 2.00000
69 -19.5441 2.00000
70 -19.4457 2.00000
71 -11.5248 2.00000
72 -11.0972 2.00000
73 -11.0189 2.00000
74 -10.7583 2.00000
75 -10.7426 2.00000
76 -10.7103 2.00000
77 -10.6885 2.00000
78 -10.6502 2.00000
79 -10.6174 2.00000
80 -10.4867 2.00000
81 -10.3273 2.00000
82 -9.9643 2.00000
83 -9.9493 2.00000
84 -9.8953 2.00000
85 -9.7755 2.00000
86 -9.7693 2.00000
87 -9.7370 2.00000
88 -9.6790 2.00000
89 -9.6684 2.00000
90 -9.5913 2.00000
91 -9.5538 2.00000
92 -9.2189 2.00000
93 -9.0066 2.00000
94 -8.8975 2.00000
95 -8.8739 2.00000
96 -8.7936 2.00000
97 -8.7376 2.00000
98 -8.7192 2.00000
99 -8.6243 2.00000
100 -8.5599 2.00000
101 -8.5243 2.00000
102 -8.4871 2.00000
103 -8.4048 2.00000
104 -8.3556 2.00000
105 -8.3017 2.00000
106 -8.2304 2.00000
107 -8.1270 2.00000
108 -8.0615 2.00000
109 -8.0173 2.00000
110 -8.0093 2.00000
111 -7.9894 2.00000
112 -7.9753 2.00000
113 -7.8916 2.00000
114 -7.8767 2.00000
115 -7.8671 2.00000
116 -7.8260 2.00000
117 -7.8111 2.00000
118 -7.7944 2.00000
119 -7.7364 2.00000
120 -7.7118 2.00000
121 -7.6873 2.00000
122 -7.6431 2.00000
123 -7.6376 2.00000
124 -7.5975 2.00000
125 -7.5429 2.00000
126 -7.5236 2.00000
127 -7.5078 2.00000
128 -7.4738 2.00000
129 -7.4685 2.00000
130 -7.4174 2.00000
131 -7.3894 2.00000
132 -7.3696 2.00000
133 -7.3298 2.00000
134 -7.3252 2.00000
135 -7.2712 2.00000
136 -7.2331 2.00000
137 -7.1861 2.00000
138 -7.1699 2.00000
139 -6.9459 2.00000
140 -6.8587 2.00000
141 -6.7150 2.00000
142 -6.3473 2.00000
143 -6.0756 2.00000
144 -5.8137 2.00000
145 -5.7372 2.00000
146 -5.6594 2.00000
147 -5.6536 2.00000
148 -5.5763 2.00000
149 -5.4996 2.00000
150 -5.4765 2.00000
151 -5.4196 2.00000
152 -5.3976 2.00000
153 -5.3799 2.00000
154 -5.3446 2.00000
155 -5.3289 2.00000
156 -5.2872 2.00000
157 -5.2699 2.00000
158 -5.2624 2.00000
159 -5.2378 2.00000
160 -5.2175 2.00000
161 -5.1819 2.00000
162 -5.1548 2.00000
163 -5.1375 2.00000
164 -5.1188 2.00000
165 -5.1025 2.00000
166 -5.0867 2.00000
167 -5.0325 2.00000
168 -4.9908 2.00000
169 -4.9534 2.00000
170 -4.9314 2.00000
171 -4.8995 2.00000
172 -4.8829 2.00000
173 -4.8668 2.00000
174 -4.8297 2.00000
175 -4.8194 2.00000
176 -4.8069 2.00000
177 -4.7824 2.00000
178 -4.7479 2.00000
179 -4.7047 2.00000
180 -4.6981 2.00000
181 -4.6625 2.00000
182 -4.6387 2.00000
183 -4.6336 2.00000
184 -4.6152 2.00000
185 -4.5756 2.00000
186 -4.5581 2.00000
187 -4.5373 2.00000
188 -4.5342 2.00000
189 -4.5274 2.00000
190 -4.5100 2.00000
191 -4.4802 2.00000
192 -4.4444 2.00000
193 -4.4261 2.00000
194 -4.4042 2.00000
195 -4.3940 2.00000
196 -4.3849 2.00000
197 -4.3441 2.00000
198 -4.3367 2.00000
199 -4.3240 2.00000
200 -4.2692 2.00000
201 -4.2412 2.00000
202 -4.1989 2.00000
203 -4.1777 2.00000
204 -4.1507 2.00000
205 -4.1363 2.00000
206 -4.1220 2.00000
207 -4.1082 2.00000
208 -4.0780 2.00000
209 -4.0560 2.00000
210 -4.0350 2.00000
211 -4.0235 2.00000
212 -4.0135 2.00000
213 -3.9735 2.00000
214 -3.8979 2.00000
215 -3.8802 2.00000
216 -3.8575 2.00000
217 -3.8194 2.00000
218 -3.8032 2.00000
219 -3.7704 2.00000
220 -3.7653 2.00000
221 -3.7550 2.00000
222 -3.7314 2.00000
223 -3.7039 2.00000
224 -3.6792 2.00000
225 -3.6545 2.00000
226 -3.6168 2.00000
227 -3.6040 2.00000
228 -3.5867 2.00000
229 -3.5815 2.00000
230 -3.5685 2.00000
231 -3.5541 2.00000
232 -3.5386 2.00000
233 -3.5344 2.00000
234 -3.4904 2.00000
235 -3.4707 2.00000
236 -3.4176 2.00000
237 -3.4116 2.00000
238 -3.3942 2.00000
239 -3.3715 2.00000
240 -3.3619 2.00000
241 -3.3544 2.00000
242 -3.3079 2.00000
243 -3.2903 2.00000
244 -3.2736 2.00000
245 -3.2453 2.00000
246 -3.2014 2.00000
247 -3.1951 2.00000
248 -3.1607 2.00000
249 -3.1508 2.00000
250 -3.1468 2.00000
251 -3.1176 2.00000
252 -3.0834 2.00000
253 -3.0702 2.00000
254 -3.0531 2.00000
255 -3.0092 2.00001
256 -2.9940 2.00001
257 -2.9888 2.00001
258 -2.9657 2.00003
259 -2.9558 2.00004
260 -2.9489 2.00005
261 -2.9243 2.00010
262 -2.9026 2.00019
263 -2.8802 2.00035
264 -2.8627 2.00056
265 -2.8452 2.00087
266 -2.8082 2.00208
267 -2.7647 2.00526
268 -2.7459 2.00759
269 -2.6925 2.01898
270 -2.6696 2.02654
271 -2.6526 2.03315
272 -2.6025 2.05568
273 -2.5481 2.07092
274 -2.5394 2.07026
275 -2.4939 2.03897
276 -2.4753 2.00756
277 -2.4548 1.95658
278 -2.4304 1.87016
279 -2.4120 1.78598
280 -2.3932 1.68196
281 2.6875 -0.00000
282 3.1116 0.00000
283 3.6138 0.00000
284 3.9922 0.00000
285 4.3672 0.00000
286 4.3815 0.00000
287 4.4426 0.00000
288 4.5623 0.00000
289 4.6626 0.00000
290 4.8658 0.00000
291 4.9618 0.00000
292 5.0150 0.00000
293 5.0971 0.00000
294 5.2288 0.00000
295 5.2965 0.00000
296 5.3368 0.00000
297 5.4028 0.00000
298 5.4524 0.00000
299 5.4934 0.00000
300 5.5609 0.00000
301 5.5652 0.00000
302 5.6988 0.00000
303 5.7731 0.00000
304 5.8213 0.00000
305 5.8947 0.00000
306 5.9580 0.00000
307 6.0130 0.00000
308 6.1104 0.00000
309 6.1604 0.00000
310 6.2148 0.00000
311 6.2346 0.00000
312 6.2752 0.00000
313 6.3047 0.00000
314 6.3467 0.00000
315 6.4103 0.00000
316 6.4289 0.00000
317 6.4574 0.00000
318 6.4925 0.00000
319 6.5321 0.00000
320 6.5734 0.00000
321 6.6012 0.00000
322 6.6117 0.00000
323 6.6325 0.00000
324 6.6838 0.00000
325 6.7208 0.00000
326 6.7797 0.00000
327 6.7995 0.00000
328 6.8326 0.00000
329 6.8438 0.00000
330 6.8826 0.00000
331 6.9108 0.00000
332 6.9305 0.00000
333 6.9526 0.00000
334 6.9850 0.00000
335 7.0270 0.00000
336 7.0744 0.00000
337 7.1050 0.00000
338 7.1183 0.00000
339 7.1627 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1787 2.00000
2 -21.7197 2.00000
3 -21.5799 2.00000
4 -21.5260 2.00000
5 -21.4559 2.00000
6 -21.4522 2.00000
7 -21.4148 2.00000
8 -21.3418 2.00000
9 -21.2705 2.00000
10 -21.2556 2.00000
11 -21.2300 2.00000
12 -21.1871 2.00000
13 -21.1469 2.00000
14 -21.1340 2.00000
15 -21.1130 2.00000
16 -21.0581 2.00000
17 -21.0257 2.00000
18 -20.9611 2.00000
19 -20.7690 2.00000
20 -20.7589 2.00000
21 -20.7355 2.00000
22 -20.7000 2.00000
23 -20.6551 2.00000
24 -20.6108 2.00000
25 -20.5030 2.00000
26 -20.4723 2.00000
27 -20.4458 2.00000
28 -20.4191 2.00000
29 -20.4093 2.00000
30 -20.3679 2.00000
31 -20.2752 2.00000
32 -20.2370 2.00000
33 -20.1724 2.00000
34 -20.1500 2.00000
35 -20.1478 2.00000
36 -20.1299 2.00000
37 -20.0644 2.00000
38 -20.0425 2.00000
39 -20.0339 2.00000
40 -19.9802 2.00000
41 -19.9429 2.00000
42 -19.9290 2.00000
43 -19.8983 2.00000
44 -19.8805 2.00000
45 -19.8656 2.00000
46 -19.8471 2.00000
47 -19.8285 2.00000
48 -19.7821 2.00000
49 -19.7739 2.00000
50 -19.7518 2.00000
51 -19.7151 2.00000
52 -19.7032 2.00000
53 -19.6985 2.00000
54 -19.6917 2.00000
55 -19.6802 2.00000
56 -19.6582 2.00000
57 -19.6526 2.00000
58 -19.6421 2.00000
59 -19.6369 2.00000
60 -19.6327 2.00000
61 -19.6255 2.00000
62 -19.6212 2.00000
63 -19.6079 2.00000
64 -19.5904 2.00000
65 -19.5784 2.00000
66 -19.5653 2.00000
67 -19.5587 2.00000
68 -19.5473 2.00000
69 -19.5443 2.00000
70 -19.4429 2.00000
71 -11.2936 2.00000
72 -11.2067 2.00000
73 -11.0051 2.00000
74 -10.8946 2.00000
75 -10.8520 2.00000
76 -10.6713 2.00000
77 -10.5196 2.00000
78 -10.4879 2.00000
79 -10.4504 2.00000
80 -10.4129 2.00000
81 -10.3702 2.00000
82 -10.3280 2.00000
83 -10.2942 2.00000
84 -10.1778 2.00000
85 -9.8609 2.00000
86 -9.7949 2.00000
87 -9.7853 2.00000
88 -9.6823 2.00000
89 -9.2764 2.00000
90 -9.1548 2.00000
91 -9.1260 2.00000
92 -9.0610 2.00000
93 -9.0567 2.00000
94 -9.0333 2.00000
95 -8.9916 2.00000
96 -8.9111 2.00000
97 -8.8930 2.00000
98 -8.7920 2.00000
99 -8.7317 2.00000
100 -8.6909 2.00000
101 -8.5477 2.00000
102 -8.4687 2.00000
103 -8.3973 2.00000
104 -8.3478 2.00000
105 -8.2590 2.00000
106 -8.2176 2.00000
107 -8.1340 2.00000
108 -8.0578 2.00000
109 -8.0243 2.00000
110 -8.0121 2.00000
111 -8.0034 2.00000
112 -7.9672 2.00000
113 -7.9042 2.00000
114 -7.8600 2.00000
115 -7.8338 2.00000
116 -7.8151 2.00000
117 -7.8009 2.00000
118 -7.7616 2.00000
119 -7.7421 2.00000
120 -7.6968 2.00000
121 -7.6603 2.00000
122 -7.5979 2.00000
123 -7.5942 2.00000
124 -7.5525 2.00000
125 -7.5488 2.00000
126 -7.5415 2.00000
127 -7.5058 2.00000
128 -7.4912 2.00000
129 -7.4638 2.00000
130 -7.4168 2.00000
131 -7.4002 2.00000
132 -7.3819 2.00000
133 -7.3565 2.00000
134 -7.3312 2.00000
135 -7.3019 2.00000
136 -7.2452 2.00000
137 -7.2355 2.00000
138 -7.2184 2.00000
139 -6.9111 2.00000
140 -6.8486 2.00000
141 -6.7001 2.00000
142 -6.3975 2.00000
143 -5.9990 2.00000
144 -5.8517 2.00000
145 -5.7113 2.00000
146 -5.6933 2.00000
147 -5.6909 2.00000
148 -5.5764 2.00000
149 -5.5543 2.00000
150 -5.4446 2.00000
151 -5.4373 2.00000
152 -5.4044 2.00000
153 -5.3779 2.00000
154 -5.3554 2.00000
155 -5.3012 2.00000
156 -5.2699 2.00000
157 -5.2200 2.00000
158 -5.2112 2.00000
159 -5.1905 2.00000
160 -5.1785 2.00000
161 -5.1550 2.00000
162 -5.1363 2.00000
163 -5.1130 2.00000
164 -5.0898 2.00000
165 -5.0660 2.00000
166 -5.0640 2.00000
167 -5.0328 2.00000
168 -5.0112 2.00000
169 -4.9719 2.00000
170 -4.9589 2.00000
171 -4.9361 2.00000
172 -4.9178 2.00000
173 -4.9051 2.00000
174 -4.8887 2.00000
175 -4.8706 2.00000
176 -4.8404 2.00000
177 -4.8256 2.00000
178 -4.7471 2.00000
179 -4.7328 2.00000
180 -4.7109 2.00000
181 -4.6874 2.00000
182 -4.6549 2.00000
183 -4.6198 2.00000
184 -4.6017 2.00000
185 -4.5854 2.00000
186 -4.5587 2.00000
187 -4.5512 2.00000
188 -4.5181 2.00000
189 -4.5049 2.00000
190 -4.4663 2.00000
191 -4.4613 2.00000
192 -4.4401 2.00000
193 -4.4023 2.00000
194 -4.3963 2.00000
195 -4.3902 2.00000
196 -4.3598 2.00000
197 -4.3191 2.00000
198 -4.2744 2.00000
199 -4.2675 2.00000
200 -4.2605 2.00000
201 -4.2372 2.00000
202 -4.1950 2.00000
203 -4.1714 2.00000
204 -4.1260 2.00000
205 -4.1125 2.00000
206 -4.0850 2.00000
207 -4.0763 2.00000
208 -4.0438 2.00000
209 -4.0275 2.00000
210 -4.0060 2.00000
211 -3.9855 2.00000
212 -3.9593 2.00000
213 -3.9484 2.00000
214 -3.9400 2.00000
215 -3.9183 2.00000
216 -3.8926 2.00000
217 -3.8612 2.00000
218 -3.8371 2.00000
219 -3.7964 2.00000
220 -3.7885 2.00000
221 -3.7716 2.00000
222 -3.7343 2.00000
223 -3.7214 2.00000
224 -3.7125 2.00000
225 -3.7069 2.00000
226 -3.6662 2.00000
227 -3.6591 2.00000
228 -3.6232 2.00000
229 -3.6062 2.00000
230 -3.5908 2.00000
231 -3.5644 2.00000
232 -3.5584 2.00000
233 -3.5464 2.00000
234 -3.5053 2.00000
235 -3.4905 2.00000
236 -3.4412 2.00000
237 -3.4303 2.00000
238 -3.4170 2.00000
239 -3.3889 2.00000
240 -3.3787 2.00000
241 -3.3428 2.00000
242 -3.2780 2.00000
243 -3.2463 2.00000
244 -3.2431 2.00000
245 -3.2280 2.00000
246 -3.2059 2.00000
247 -3.1684 2.00000
248 -3.1564 2.00000
249 -3.1468 2.00000
250 -3.1342 2.00000
251 -3.1014 2.00000
252 -3.0690 2.00000
253 -3.0535 2.00000
254 -3.0367 2.00000
255 -3.0124 2.00001
256 -3.0038 2.00001
257 -2.9736 2.00002
258 -2.9632 2.00003
259 -2.9388 2.00007
260 -2.9226 2.00011
261 -2.9087 2.00016
262 -2.8821 2.00033
263 -2.8663 2.00051
264 -2.8401 2.00098
265 -2.8154 2.00176
266 -2.8071 2.00213
267 -2.7677 2.00495
268 -2.7155 2.01309
269 -2.7077 2.01490
270 -2.6949 2.01829
271 -2.6239 2.04590
272 -2.6037 2.05515
273 -2.5762 2.06600
274 -2.5361 2.06966
275 -2.5034 2.05024
276 -2.4967 2.04261
277 -2.4884 2.03108
278 -2.4537 1.95329
279 -2.4446 1.92404
280 -2.4237 1.84131
281 2.9670 -0.00000
282 3.5020 0.00000
283 3.6095 0.00000
284 3.7106 0.00000
285 4.0127 0.00000
286 4.2216 0.00000
287 4.4387 0.00000
288 4.6514 0.00000
289 4.7051 0.00000
290 4.7286 0.00000
291 4.7567 0.00000
292 4.8956 0.00000
293 5.0514 0.00000
294 5.1282 0.00000
295 5.1708 0.00000
296 5.2893 0.00000
297 5.4047 0.00000
298 5.5550 0.00000
299 5.6347 0.00000
300 5.6396 0.00000
301 5.7190 0.00000
302 5.7886 0.00000
303 5.8392 0.00000
304 5.8830 0.00000
305 5.9600 0.00000
306 6.0012 0.00000
307 6.0125 0.00000
308 6.1185 0.00000
309 6.1619 0.00000
310 6.2155 0.00000
311 6.2231 0.00000
312 6.2449 0.00000
313 6.2952 0.00000
314 6.3464 0.00000
315 6.4220 0.00000
316 6.4603 0.00000
317 6.4733 0.00000
318 6.5419 0.00000
319 6.5573 0.00000
320 6.6058 0.00000
321 6.6643 0.00000
322 6.6821 0.00000
323 6.7030 0.00000
324 6.7313 0.00000
325 6.7700 0.00000
326 6.7977 0.00000
327 6.8228 0.00000
328 6.8462 0.00000
329 6.8769 0.00000
330 6.8883 0.00000
331 6.9211 0.00000
332 6.9338 0.00000
333 6.9724 0.00000
334 6.9907 0.00000
335 7.0071 0.00000
336 7.0211 0.00000
337 7.0709 0.00000
338 7.1172 0.00000
339 7.1314 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1840 2.00000
2 -21.6771 2.00000
3 -21.5724 2.00000
4 -21.5370 2.00000
5 -21.5027 2.00000
6 -21.4555 2.00000
7 -21.4308 2.00000
8 -21.2949 2.00000
9 -21.2366 2.00000
10 -21.2283 2.00000
11 -21.2168 2.00000
12 -21.2093 2.00000
13 -21.1839 2.00000
14 -21.1193 2.00000
15 -21.1179 2.00000
16 -21.1039 2.00000
17 -21.0915 2.00000
18 -20.8805 2.00000
19 -20.8275 2.00000
20 -20.7913 2.00000
21 -20.7539 2.00000
22 -20.6581 2.00000
23 -20.6113 2.00000
24 -20.5452 2.00000
25 -20.5100 2.00000
26 -20.4758 2.00000
27 -20.4574 2.00000
28 -20.4161 2.00000
29 -20.3967 2.00000
30 -20.3891 2.00000
31 -20.2987 2.00000
32 -20.2132 2.00000
33 -20.1991 2.00000
34 -20.1948 2.00000
35 -20.1914 2.00000
36 -20.1138 2.00000
37 -20.0729 2.00000
38 -20.0249 2.00000
39 -20.0113 2.00000
40 -19.9576 2.00000
41 -19.9353 2.00000
42 -19.9280 2.00000
43 -19.8925 2.00000
44 -19.8817 2.00000
45 -19.8479 2.00000
46 -19.8366 2.00000
47 -19.8058 2.00000
48 -19.7895 2.00000
49 -19.7497 2.00000
50 -19.7284 2.00000
51 -19.7174 2.00000
52 -19.7041 2.00000
53 -19.6945 2.00000
54 -19.6862 2.00000
55 -19.6693 2.00000
56 -19.6602 2.00000
57 -19.6535 2.00000
58 -19.6511 2.00000
59 -19.6394 2.00000
60 -19.6142 2.00000
61 -19.6110 2.00000
62 -19.6093 2.00000
63 -19.6044 2.00000
64 -19.6013 2.00000
65 -19.5987 2.00000
66 -19.5915 2.00000
67 -19.5887 2.00000
68 -19.5829 2.00000
69 -19.5609 2.00000
70 -19.4381 2.00000
71 -11.3253 2.00000
72 -11.2584 2.00000
73 -11.0324 2.00000
74 -10.9126 2.00000
75 -10.7009 2.00000
76 -10.6441 2.00000
77 -10.5388 2.00000
78 -10.4474 2.00000
79 -10.4168 2.00000
80 -10.3625 2.00000
81 -10.3516 2.00000
82 -10.3493 2.00000
83 -10.3137 2.00000
84 -10.2664 2.00000
85 -9.9110 2.00000
86 -9.8937 2.00000
87 -9.7013 2.00000
88 -9.6283 2.00000
89 -9.2867 2.00000
90 -9.1331 2.00000
91 -9.1241 2.00000
92 -9.0782 2.00000
93 -9.0382 2.00000
94 -9.0331 2.00000
95 -8.9738 2.00000
96 -8.9645 2.00000
97 -8.9137 2.00000
98 -8.7227 2.00000
99 -8.6253 2.00000
100 -8.5062 2.00000
101 -8.4543 2.00000
102 -8.4475 2.00000
103 -8.4137 2.00000
104 -8.3890 2.00000
105 -8.3493 2.00000
106 -8.2769 2.00000
107 -8.2662 2.00000
108 -8.2172 2.00000
109 -8.1606 2.00000
110 -8.0761 2.00000
111 -7.9594 2.00000
112 -7.9435 2.00000
113 -7.9170 2.00000
114 -7.8676 2.00000
115 -7.8437 2.00000
116 -7.8131 2.00000
117 -7.7824 2.00000
118 -7.7715 2.00000
119 -7.7120 2.00000
120 -7.6626 2.00000
121 -7.6416 2.00000
122 -7.6134 2.00000
123 -7.5893 2.00000
124 -7.5715 2.00000
125 -7.5462 2.00000
126 -7.5244 2.00000
127 -7.5172 2.00000
128 -7.4967 2.00000
129 -7.4556 2.00000
130 -7.4313 2.00000
131 -7.4202 2.00000
132 -7.3900 2.00000
133 -7.3827 2.00000
134 -7.3056 2.00000
135 -7.2786 2.00000
136 -7.2643 2.00000
137 -7.2270 2.00000
138 -7.1756 2.00000
139 -6.9520 2.00000
140 -6.8527 2.00000
141 -6.7200 2.00000
142 -6.3420 2.00000
143 -6.0298 2.00000
144 -5.8274 2.00000
145 -5.6823 2.00000
146 -5.6215 2.00000
147 -5.5111 2.00000
148 -5.4911 2.00000
149 -5.4852 2.00000
150 -5.4524 2.00000
151 -5.4143 2.00000
152 -5.4013 2.00000
153 -5.3840 2.00000
154 -5.3744 2.00000
155 -5.3496 2.00000
156 -5.3170 2.00000
157 -5.3063 2.00000
158 -5.2864 2.00000
159 -5.2360 2.00000
160 -5.2145 2.00000
161 -5.1919 2.00000
162 -5.1447 2.00000
163 -5.1098 2.00000
164 -5.0705 2.00000
165 -5.0441 2.00000
166 -5.0306 2.00000
167 -5.0162 2.00000
168 -4.9936 2.00000
169 -4.9500 2.00000
170 -4.9428 2.00000
171 -4.9229 2.00000
172 -4.9026 2.00000
173 -4.8895 2.00000
174 -4.8834 2.00000
175 -4.8189 2.00000
176 -4.7946 2.00000
177 -4.7752 2.00000
178 -4.7449 2.00000
179 -4.7356 2.00000
180 -4.7064 2.00000
181 -4.6829 2.00000
182 -4.6658 2.00000
183 -4.6403 2.00000
184 -4.6338 2.00000
185 -4.6000 2.00000
186 -4.5939 2.00000
187 -4.5860 2.00000
188 -4.5613 2.00000
189 -4.5318 2.00000
190 -4.5117 2.00000
191 -4.4860 2.00000
192 -4.4534 2.00000
193 -4.4228 2.00000
194 -4.4039 2.00000
195 -4.3874 2.00000
196 -4.3663 2.00000
197 -4.3285 2.00000
198 -4.3180 2.00000
199 -4.2803 2.00000
200 -4.2496 2.00000
201 -4.2166 2.00000
202 -4.1832 2.00000
203 -4.1433 2.00000
204 -4.1255 2.00000
205 -4.0979 2.00000
206 -4.0697 2.00000
207 -4.0632 2.00000
208 -4.0517 2.00000
209 -4.0340 2.00000
210 -4.0178 2.00000
211 -3.9969 2.00000
212 -3.9656 2.00000
213 -3.9478 2.00000
214 -3.9235 2.00000
215 -3.9120 2.00000
216 -3.8976 2.00000
217 -3.8518 2.00000
218 -3.8443 2.00000
219 -3.8224 2.00000
220 -3.7965 2.00000
221 -3.7868 2.00000
222 -3.7417 2.00000
223 -3.7353 2.00000
224 -3.7096 2.00000
225 -3.6662 2.00000
226 -3.6607 2.00000
227 -3.6541 2.00000
228 -3.6129 2.00000
229 -3.5943 2.00000
230 -3.5813 2.00000
231 -3.5458 2.00000
232 -3.5394 2.00000
233 -3.5109 2.00000
234 -3.4964 2.00000
235 -3.4454 2.00000
236 -3.4321 2.00000
237 -3.4216 2.00000
238 -3.4172 2.00000
239 -3.3468 2.00000
240 -3.3315 2.00000
241 -3.3046 2.00000
242 -3.2693 2.00000
243 -3.2617 2.00000
244 -3.2387 2.00000
245 -3.2056 2.00000
246 -3.1944 2.00000
247 -3.1867 2.00000
248 -3.1637 2.00000
249 -3.1457 2.00000
250 -3.1324 2.00000
251 -3.1284 2.00000
252 -3.1064 2.00000
253 -3.0894 2.00000
254 -3.0465 2.00000
255 -3.0423 2.00000
256 -3.0176 2.00001
257 -2.9986 2.00001
258 -2.9778 2.00002
259 -2.9681 2.00003
260 -2.9447 2.00006
261 -2.9322 2.00008
262 -2.8920 2.00026
263 -2.8644 2.00053
264 -2.8444 2.00088
265 -2.8099 2.00200
266 -2.8048 2.00224
267 -2.7864 2.00335
268 -2.7393 2.00858
269 -2.7258 2.01094
270 -2.6867 2.02072
271 -2.6352 2.04071
272 -2.6028 2.05558
273 -2.5967 2.05822
274 -2.5399 2.07033
275 -2.5075 2.05424
276 -2.4878 2.03002
277 -2.4529 1.95070
278 -2.4290 1.86462
279 -2.4261 1.85229
280 -2.4174 1.81236
281 3.1898 0.00000
282 3.3236 0.00000
283 3.5805 0.00000
284 3.6065 0.00000
285 4.0545 0.00000
286 4.2263 0.00000
287 4.3041 0.00000
288 4.6290 0.00000
289 4.6632 0.00000
290 4.7090 0.00000
291 4.8506 0.00000
292 4.8789 0.00000
293 5.0881 0.00000
294 5.1102 0.00000
295 5.2306 0.00000
296 5.3562 0.00000
297 5.5042 0.00000
298 5.5807 0.00000
299 5.6594 0.00000
300 5.6619 0.00000
301 5.7237 0.00000
302 5.7547 0.00000
303 5.7862 0.00000
304 5.8421 0.00000
305 5.9005 0.00000
306 5.9599 0.00000
307 5.9957 0.00000
308 6.0837 0.00000
309 6.1436 0.00000
310 6.1705 0.00000
311 6.2262 0.00000
312 6.2676 0.00000
313 6.3040 0.00000
314 6.4104 0.00000
315 6.4398 0.00000
316 6.4750 0.00000
317 6.4972 0.00000
318 6.5177 0.00000
319 6.5491 0.00000
320 6.5529 0.00000
321 6.6275 0.00000
322 6.6645 0.00000
323 6.6812 0.00000
324 6.6906 0.00000
325 6.7277 0.00000
326 6.7894 0.00000
327 6.8327 0.00000
328 6.8757 0.00000
329 6.9024 0.00000
330 6.9083 0.00000
331 6.9372 0.00000
332 6.9642 0.00000
333 6.9952 0.00000
334 7.0234 0.00000
335 7.0622 0.00000
336 7.0788 0.00000
337 7.0947 0.00000
338 7.1621 0.00000
339 7.1699 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1663 2.00000
2 -21.6865 2.00000
3 -21.5719 2.00000
4 -21.5029 2.00000
5 -21.4595 2.00000
6 -21.4239 2.00000
7 -21.4026 2.00000
8 -21.3793 2.00000
9 -21.3708 2.00000
10 -21.3342 2.00000
11 -21.2797 2.00000
12 -21.2111 2.00000
13 -21.1659 2.00000
14 -21.0963 2.00000
15 -21.0660 2.00000
16 -21.0382 2.00000
17 -20.9472 2.00000
18 -20.8954 2.00000
19 -20.8900 2.00000
20 -20.7870 2.00000
21 -20.7599 2.00000
22 -20.7243 2.00000
23 -20.6481 2.00000
24 -20.5696 2.00000
25 -20.5335 2.00000
26 -20.5035 2.00000
27 -20.4312 2.00000
28 -20.4005 2.00000
29 -20.3309 2.00000
30 -20.3081 2.00000
31 -20.2682 2.00000
32 -20.2157 2.00000
33 -20.1914 2.00000
34 -20.1748 2.00000
35 -20.0828 2.00000
36 -20.0356 2.00000
37 -20.0207 2.00000
38 -20.0088 2.00000
39 -19.9989 2.00000
40 -19.9883 2.00000
41 -19.9826 2.00000
42 -19.9497 2.00000
43 -19.9310 2.00000
44 -19.8987 2.00000
45 -19.8635 2.00000
46 -19.8529 2.00000
47 -19.8319 2.00000
48 -19.7852 2.00000
49 -19.7730 2.00000
50 -19.7573 2.00000
51 -19.7112 2.00000
52 -19.7019 2.00000
53 -19.6968 2.00000
54 -19.6878 2.00000
55 -19.6756 2.00000
56 -19.6726 2.00000
57 -19.6655 2.00000
58 -19.6439 2.00000
59 -19.6377 2.00000
60 -19.6361 2.00000
61 -19.6242 2.00000
62 -19.6212 2.00000
63 -19.6052 2.00000
64 -19.6036 2.00000
65 -19.5952 2.00000
66 -19.5941 2.00000
67 -19.5884 2.00000
68 -19.5807 2.00000
69 -19.5657 2.00000
70 -19.4339 2.00000
71 -11.1596 2.00000
72 -11.0145 2.00000
73 -10.9560 2.00000
74 -10.9276 2.00000
75 -10.8949 2.00000
76 -10.7355 2.00000
77 -10.6878 2.00000
78 -10.6372 2.00000
79 -10.5770 2.00000
80 -10.5380 2.00000
81 -10.3461 2.00000
82 -10.2082 2.00000
83 -10.1928 2.00000
84 -10.1573 2.00000
85 -9.8201 2.00000
86 -9.7602 2.00000
87 -9.7346 2.00000
88 -9.5827 2.00000
89 -9.3658 2.00000
90 -9.2946 2.00000
91 -9.2297 2.00000
92 -9.1247 2.00000
93 -9.0236 2.00000
94 -8.9569 2.00000
95 -8.9291 2.00000
96 -8.8249 2.00000
97 -8.7470 2.00000
98 -8.6212 2.00000
99 -8.6147 2.00000
100 -8.5918 2.00000
101 -8.5627 2.00000
102 -8.4427 2.00000
103 -8.4261 2.00000
104 -8.4116 2.00000
105 -8.3931 2.00000
106 -8.3200 2.00000
107 -8.2907 2.00000
108 -8.2757 2.00000
109 -8.2108 2.00000
110 -8.0263 2.00000
111 -8.0059 2.00000
112 -7.9121 2.00000
113 -7.8978 2.00000
114 -7.8907 2.00000
115 -7.7601 2.00000
116 -7.7493 2.00000
117 -7.7406 2.00000
118 -7.7275 2.00000
119 -7.7086 2.00000
120 -7.6789 2.00000
121 -7.6536 2.00000
122 -7.6279 2.00000
123 -7.6082 2.00000
124 -7.5811 2.00000
125 -7.5435 2.00000
126 -7.5226 2.00000
127 -7.5047 2.00000
128 -7.4808 2.00000
129 -7.4707 2.00000
130 -7.4577 2.00000
131 -7.4270 2.00000
132 -7.3952 2.00000
133 -7.3730 2.00000
134 -7.3334 2.00000
135 -7.2950 2.00000
136 -7.2848 2.00000
137 -7.2502 2.00000
138 -7.2009 2.00000
139 -6.8996 2.00000
140 -6.8477 2.00000
141 -6.7159 2.00000
142 -6.3977 2.00000
143 -5.9708 2.00000
144 -5.8398 2.00000
145 -5.6599 2.00000
146 -5.6369 2.00000
147 -5.5571 2.00000
148 -5.5461 2.00000
149 -5.5350 2.00000
150 -5.4556 2.00000
151 -5.4338 2.00000
152 -5.3707 2.00000
153 -5.3662 2.00000
154 -5.3247 2.00000
155 -5.3049 2.00000
156 -5.2815 2.00000
157 -5.2657 2.00000
158 -5.2360 2.00000
159 -5.2136 2.00000
160 -5.1922 2.00000
161 -5.1632 2.00000
162 -5.1325 2.00000
163 -5.1110 2.00000
164 -5.0847 2.00000
165 -5.0830 2.00000
166 -5.0486 2.00000
167 -5.0433 2.00000
168 -5.0025 2.00000
169 -4.9928 2.00000
170 -4.9589 2.00000
171 -4.9525 2.00000
172 -4.9200 2.00000
173 -4.8764 2.00000
174 -4.8493 2.00000
175 -4.8229 2.00000
176 -4.8121 2.00000
177 -4.7618 2.00000
178 -4.7513 2.00000
179 -4.7404 2.00000
180 -4.7134 2.00000
181 -4.6806 2.00000
182 -4.6658 2.00000
183 -4.6588 2.00000
184 -4.6445 2.00000
185 -4.6315 2.00000
186 -4.6090 2.00000
187 -4.5874 2.00000
188 -4.5703 2.00000
189 -4.5344 2.00000
190 -4.4919 2.00000
191 -4.4866 2.00000
192 -4.4560 2.00000
193 -4.4142 2.00000
194 -4.3960 2.00000
195 -4.3797 2.00000
196 -4.3210 2.00000
197 -4.2968 2.00000
198 -4.2783 2.00000
199 -4.2438 2.00000
200 -4.1932 2.00000
201 -4.1804 2.00000
202 -4.1516 2.00000
203 -4.1336 2.00000
204 -4.1196 2.00000
205 -4.1031 2.00000
206 -4.0903 2.00000
207 -4.0658 2.00000
208 -4.0465 2.00000
209 -4.0320 2.00000
210 -4.0008 2.00000
211 -3.9878 2.00000
212 -3.9680 2.00000
213 -3.9136 2.00000
214 -3.9079 2.00000
215 -3.8910 2.00000
216 -3.8677 2.00000
217 -3.8568 2.00000
218 -3.8474 2.00000
219 -3.8064 2.00000
220 -3.7965 2.00000
221 -3.7654 2.00000
222 -3.7570 2.00000
223 -3.7383 2.00000
224 -3.7268 2.00000
225 -3.7249 2.00000
226 -3.6850 2.00000
227 -3.6636 2.00000
228 -3.6586 2.00000
229 -3.6474 2.00000
230 -3.6388 2.00000
231 -3.6130 2.00000
232 -3.5570 2.00000
233 -3.5541 2.00000
234 -3.5130 2.00000
235 -3.4630 2.00000
236 -3.4576 2.00000
237 -3.4309 2.00000
238 -3.4144 2.00000
239 -3.3875 2.00000
240 -3.3519 2.00000
241 -3.3186 2.00000
242 -3.2966 2.00000
243 -3.2715 2.00000
244 -3.2664 2.00000
245 -3.2448 2.00000
246 -3.1857 2.00000
247 -3.1628 2.00000
248 -3.1576 2.00000
249 -3.1386 2.00000
250 -3.1162 2.00000
251 -3.0711 2.00000
252 -3.0553 2.00000
253 -3.0392 2.00000
254 -3.0228 2.00000
255 -2.9918 2.00001
256 -2.9688 2.00003
257 -2.9671 2.00003
258 -2.9458 2.00005
259 -2.9345 2.00008
260 -2.9308 2.00009
261 -2.9055 2.00018
262 -2.8900 2.00027
263 -2.8808 2.00035
264 -2.8542 2.00069
265 -2.8236 2.00146
266 -2.8185 2.00164
267 -2.7836 2.00356
268 -2.7410 2.00830
269 -2.7105 2.01422
270 -2.6901 2.01971
271 -2.6510 2.03382
272 -2.5707 2.06761
273 -2.5640 2.06921
274 -2.5399 2.07033
275 -2.5294 2.06779
276 -2.5060 2.05291
277 -2.4934 2.03825
278 -2.4852 2.02583
279 -2.4687 1.99314
280 -2.4438 1.92110
281 3.4008 0.00000
282 3.5500 0.00000
283 3.8721 0.00000
284 3.9799 0.00000
285 4.0078 0.00000
286 4.0430 0.00000
287 4.0746 0.00000
288 4.2429 0.00000
289 4.5250 0.00000
290 4.5865 0.00000
291 4.7261 0.00000
292 4.7488 0.00000
293 4.8721 0.00000
294 5.0466 0.00000
295 5.1902 0.00000
296 5.2702 0.00000
297 5.2842 0.00000
298 5.3737 0.00000
299 5.4344 0.00000
300 5.5672 0.00000
301 5.6365 0.00000
302 5.7384 0.00000
303 5.8869 0.00000
304 6.0005 0.00000
305 6.0810 0.00000
306 6.1243 0.00000
307 6.1616 0.00000
308 6.2253 0.00000
309 6.2901 0.00000
310 6.3075 0.00000
311 6.3660 0.00000
312 6.4139 0.00000
313 6.4376 0.00000
314 6.4486 0.00000
315 6.4869 0.00000
316 6.5655 0.00000
317 6.5752 0.00000
318 6.6205 0.00000
319 6.6504 0.00000
320 6.6641 0.00000
321 6.6833 0.00000
322 6.7365 0.00000
323 6.7746 0.00000
324 6.7985 0.00000
325 6.8424 0.00000
326 6.8541 0.00000
327 6.8767 0.00000
328 6.8925 0.00000
329 6.9235 0.00000
330 6.9474 0.00000
331 6.9582 0.00000
332 6.9846 0.00000
333 7.0072 0.00000
334 7.0133 0.00000
335 7.0358 0.00000
336 7.0712 0.00000
337 7.0964 0.00000
338 7.1135 0.00000
339 7.1245 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.184 26.770 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002
26.770 37.360 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
-0.002 -0.002 4.279 -0.000 0.000 7.981 -0.000 0.000
-0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.980 -0.000
-0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.980
-0.003 -0.004 7.981 -0.000 0.000 14.894 -0.001 0.000
-0.000 -0.000 -0.000 7.980 -0.000 -0.001 14.893 -0.001
-0.002 -0.002 0.000 -0.000 7.980 0.000 -0.001 14.893
total augmentation occupancy for first ion, spin component: 1
13.351 -7.074 0.204 0.025 0.072 -0.083 -0.012 -0.031
-7.074 3.879 -0.121 -0.017 -0.041 0.048 0.007 0.019
0.204 -0.121 5.978 0.056 -0.115 -1.968 -0.015 0.044
0.025 -0.017 0.056 6.435 0.021 -0.014 -2.145 -0.009
0.072 -0.041 -0.115 0.021 5.967 0.044 -0.009 -1.961
-0.083 0.048 -1.968 -0.014 0.044 0.668 0.005 -0.017
-0.012 0.007 -0.015 -2.145 -0.009 0.005 0.735 0.003
-0.031 0.019 0.044 -0.009 -1.961 -0.017 0.003 0.664
------------------------ 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 57561.91730 57774.81100-69169.73504 21.30088 291.20264 -231.07269
Hartree 67702.74555 67480.73768-57003.25101 33.67608 293.30349 -119.57873
E(xc) -2610.69427 -2608.52655 -2610.37349 0.88547 -0.03886 -0.49427
Local ************************118276.18705 -30.80071 -587.78991 311.56827
n-local -802.42411 -793.75705 -778.19400 -9.17588 -2.26610 -1.81301
augment 337.18079 330.33640 328.92113 -0.36776 0.38003 2.65275
Kinetic 10562.62253 10452.62535 10427.10023 -8.17408 4.41419 39.76170
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3556526 -26.8681344 -45.7479182 7.3439993 -0.7945251 1.0240182
in kB -11.7800220 -19.3515491 -32.9495554 5.2894541 -0.5722501 0.7375406
external PRESSURE = -21.3603755 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
-----------------------------------------------------------------------------------------------
0.411E+01 0.104E+02 0.739E+02 -.371E+01 -.969E+01 -.738E+02 -.430E+00 -.681E+00 -.727E-02 0.290E-03 0.377E-04 0.190E-03
0.225E+01 0.763E+01 0.232E+03 -.238E+01 -.740E+01 -.231E+03 0.719E-01 -.279E+00 -.390E+00 0.201E-03 0.113E-05 0.768E-04
0.379E+02 0.526E+02 -.456E+03 -.378E+02 -.539E+02 0.457E+03 -.446E-01 0.119E+01 0.546E-02 0.462E-04 -.744E-04 0.277E-03
0.211E+01 -.923E+01 0.508E+03 -.246E+01 0.119E+02 -.510E+03 0.328E+00 -.270E+01 0.137E+01 0.268E-03 -.878E-04 0.307E-04
0.151E+02 -.237E+01 -.749E+02 -.126E+02 0.305E+01 0.753E+02 -.265E+01 -.387E+00 -.109E+01 -.210E-04 -.750E-04 0.198E-03
0.817E+01 0.248E+00 0.376E+03 -.795E+01 -.863E-01 -.376E+03 -.198E+00 -.155E+00 0.177E+00 0.670E-04 -.547E-04 0.296E-03
-.127E+02 0.387E+01 -.221E+03 0.688E+01 -.158E+01 0.222E+03 0.596E+01 -.222E+01 -.105E+01 0.183E-03 0.481E-04 0.119E-03
-.159E+00 0.644E+00 0.753E+02 0.153E+00 -.709E+00 -.752E+02 -.376E-01 -.836E-01 0.771E-01 0.310E-03 0.436E-04 0.104E-03
-.323E+00 0.584E+01 0.228E+03 0.305E+00 -.546E+01 -.228E+03 0.401E-01 -.365E+00 -.296E+00 0.176E-03 -.482E-04 0.147E-03
0.654E+01 -.495E+02 -.461E+03 -.859E+01 0.506E+02 0.461E+03 0.240E+01 -.846E+00 0.856E+00 -.105E-03 0.131E-03 0.330E-03
0.295E+01 -.144E+02 0.510E+03 -.317E+01 0.170E+02 -.511E+03 0.242E+00 -.260E+01 0.153E+01 0.269E-03 0.825E-04 -.112E-03
0.112E+02 0.355E+01 -.998E+02 -.105E+02 -.374E+01 0.992E+02 -.463E+00 0.121E+00 0.527E+00 -.238E-05 0.205E-06 0.270E-03
0.663E+01 -.217E+01 0.374E+03 -.654E+01 0.216E+01 -.375E+03 -.970E-01 -.262E-01 0.254E+00 0.900E-04 0.815E-04 0.292E-03
0.170E+01 0.131E+02 -.273E+03 -.540E+00 -.132E+02 0.274E+03 -.118E+01 0.126E+00 -.691E+00 0.149E-03 0.892E-05 0.173E-03
-.325E+01 -.209E+01 0.812E+02 0.337E+01 0.158E+01 -.816E+02 -.607E-01 0.422E+00 0.227E+00 -.296E-03 -.927E-05 0.226E-03
-.639E+01 0.631E+01 0.228E+03 0.639E+01 -.598E+01 -.228E+03 0.636E-01 -.326E+00 0.161E+00 -.187E-03 0.333E-04 0.284E-03
-.466E+02 0.897E+02 -.481E+03 0.435E+02 -.861E+02 0.479E+03 0.307E+01 -.353E+01 0.219E+01 -.625E-04 -.747E-04 0.984E-04
-.572E+01 -.442E+01 0.511E+03 0.528E+01 0.724E+01 -.513E+03 0.456E+00 -.280E+01 0.152E+01 -.147E-03 -.398E-03 0.553E-03
0.297E+01 -.164E+02 -.668E+02 -.341E+01 0.176E+02 0.664E+02 0.245E+00 -.344E+00 0.116E+00 -.134E-04 -.488E-04 0.103E-03
-.123E+01 0.590E+00 0.381E+03 0.127E+01 -.656E+00 -.381E+03 -.207E-01 0.702E-01 -.459E+00 -.852E-04 -.483E-06 0.606E-04
-.685E+01 -.219E+02 -.222E+03 0.964E+01 0.219E+02 0.221E+03 -.289E+01 0.871E-03 0.145E+01 -.127E-03 -.964E-04 0.179E-03
-.281E+01 -.805E+01 0.750E+02 0.264E+01 0.711E+01 -.746E+02 0.109E+00 0.885E+00 -.233E+00 -.303E-03 0.375E-04 0.211E-03
0.719E-02 0.459E+01 0.233E+03 0.276E+00 -.438E+01 -.233E+03 -.286E+00 -.182E+00 0.173E+00 -.856E-04 -.652E-04 0.349E-03
-.125E+02 -.844E+02 -.461E+03 0.101E+02 0.858E+02 0.466E+03 0.221E+01 -.151E+01 -.486E+01 0.562E-04 0.161E-03 0.151E-04
-.648E+01 -.667E+01 0.513E+03 0.589E+01 0.946E+01 -.514E+03 0.586E+00 -.278E+01 0.153E+01 -.201E-03 0.838E-04 0.239E-03
-.347E+01 0.294E+01 -.104E+03 0.243E+01 -.442E+01 0.102E+03 0.141E+01 0.834E+00 0.245E+01 0.344E-04 0.297E-04 0.158E-03
-.262E+01 -.644E+01 0.386E+03 0.242E+01 0.604E+01 -.386E+03 0.207E+00 0.391E+00 -.211E+00 -.977E-04 0.134E-03 0.254E-04
-.225E+02 0.237E+02 -.280E+03 0.197E+02 -.232E+02 0.279E+03 0.280E+01 -.384E+00 0.105E+01 -.188E-03 0.876E-04 0.215E-03
-.352E+02 0.243E+02 -.541E+03 0.397E+02 -.242E+02 0.538E+03 -.460E+01 -.136E+00 0.317E+01 0.343E-04 -.782E-04 0.160E-03
0.107E+02 0.659E+02 -.566E+03 -.127E+02 -.644E+02 0.563E+03 0.202E+01 -.138E+01 0.334E+01 0.888E-04 -.222E-03 0.618E-04
0.572E+02 -.337E+02 -.564E+03 -.511E+02 0.323E+02 0.567E+03 -.681E+01 0.201E+01 -.126E+01 0.282E-04 -.696E-04 -.204E-03
0.760E+02 -.478E+02 0.903E+03 -.958E+02 0.409E+02 -.929E+03 0.198E+02 0.690E+01 0.254E+02 0.247E-03 0.871E-04 -.511E-03
0.509E+02 -.268E+02 -.113E+03 -.612E+02 0.389E+02 0.126E+03 0.102E+02 -.121E+02 -.129E+02 0.220E-04 0.163E-04 0.381E-03
0.108E+03 0.530E+01 0.458E+03 -.132E+03 -.703E+01 -.458E+03 0.240E+02 0.177E+01 -.469E+00 0.569E-03 0.119E-05 0.113E-03
0.700E+02 0.946E+02 -.345E+03 -.758E+02 -.105E+03 0.326E+03 0.581E+01 0.109E+02 0.190E+02 0.215E-03 -.867E-05 0.398E-03
-.384E+02 0.794E+02 0.863E+03 0.318E+02 -.108E+03 -.849E+03 0.656E+01 0.291E+02 -.147E+02 0.234E-03 -.116E-03 0.151E-03
-.638E+02 -.292E+02 0.698E+02 0.822E+02 0.386E+02 -.788E+02 -.184E+02 -.954E+01 0.897E+01 0.354E-03 -.660E-05 0.236E-03
-.857E+02 0.662E+01 0.448E+03 0.107E+03 -.920E+01 -.448E+03 -.212E+02 0.247E+01 -.277E+00 -.299E-04 -.155E-03 0.378E-03
0.281E+01 -.270E+02 -.648E+03 0.680E+01 0.135E+02 0.666E+03 -.959E+01 0.137E+02 -.179E+02 -.645E-05 0.150E-03 0.223E-03
0.169E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.372E+01 0.230E+02 0.412E+01 -.389E-03 -.247E-03 0.814E-03
0.616E+02 -.532E+01 -.990E+02 -.757E+02 0.200E+01 0.831E+02 0.135E+02 0.264E+01 0.173E+02 0.322E-03 -.293E-04 0.367E-04
0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.637E+03 0.169E+01 -.212E+02 -.467E+01 0.346E-03 -.134E-03 0.270E-03
0.433E+02 -.735E+02 -.327E+03 -.495E+02 0.890E+02 0.344E+03 0.613E+01 -.155E+02 -.166E+02 0.117E-03 -.114E-03 0.219E-03
-.218E+02 0.970E+02 0.160E+03 0.286E+02 -.119E+03 -.151E+03 -.678E+01 0.217E+02 -.905E+01 0.680E-03 0.651E-04 -.814E-04
0.727E+02 0.893E+02 -.857E+03 -.761E+02 -.727E+02 0.887E+03 0.347E+01 -.165E+02 -.302E+02 -.699E-04 0.731E-04 0.232E-03
-.257E+02 -.457E+02 0.304E+03 0.322E+02 0.588E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 0.224E-03 -.360E-04 0.245E-03
-.724E+02 0.125E+03 -.918E+03 0.765E+02 -.132E+03 0.940E+03 -.410E+01 0.678E+01 -.221E+02 0.572E-05 -.139E-03 0.157E-03
0.892E+02 -.472E+02 0.892E+03 -.115E+03 0.427E+02 -.913E+03 0.262E+02 0.448E+01 0.202E+02 0.541E-03 -.205E-03 0.414E-03
0.718E+02 -.439E+02 -.680E+02 -.875E+02 0.531E+02 0.771E+02 0.154E+02 -.907E+01 -.944E+01 0.111E-03 -.154E-03 0.427E-03
0.103E+03 -.215E+00 0.456E+03 -.127E+03 -.125E+01 -.456E+03 0.240E+02 0.155E+01 -.644E+00 0.596E-03 0.664E-04 0.176E-03
-.826E+02 0.631E+01 -.424E+03 0.101E+03 -.212E+02 0.410E+03 -.181E+02 0.148E+02 0.145E+02 0.949E-04 0.890E-04 0.359E-03
-.464E+02 0.852E+02 0.862E+03 0.406E+02 -.114E+03 -.846E+03 0.584E+01 0.288E+02 -.161E+02 0.195E-03 0.134E-03 0.993E-04
-.513E+02 -.407E+02 0.612E+02 0.658E+02 0.513E+02 -.722E+02 -.146E+02 -.105E+02 0.110E+02 0.415E-03 0.881E-04 0.261E-03
-.893E+02 0.379E+01 0.448E+03 0.111E+03 -.550E+01 -.447E+03 -.219E+02 0.165E+01 -.445E+00 0.125E-04 0.701E-04 0.370E-03
-.684E+02 0.783E+02 -.708E+03 0.880E+02 -.877E+02 0.725E+03 -.197E+02 0.939E+01 -.173E+02 0.184E-03 0.410E-05 0.228E-03
0.101E+02 0.949E+02 0.695E+03 -.123E+02 -.118E+03 -.697E+03 0.229E+01 0.233E+02 0.222E+01 -.387E-03 0.150E-03 0.666E-03
0.428E+02 0.251E+02 -.142E+03 -.536E+02 -.291E+02 0.125E+03 0.112E+02 0.424E+01 0.169E+02 0.373E-03 0.507E-04 0.149E-03
0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.156E+01 -.211E+02 -.405E+01 0.500E-03 0.155E-03 0.302E-03
0.557E+02 0.232E+01 -.402E+03 -.673E+02 0.496E+00 0.419E+03 0.117E+02 -.283E+01 -.173E+02 0.108E-03 -.886E-05 0.406E-03
-.358E+02 0.774E+02 0.132E+03 0.453E+02 -.965E+02 -.119E+03 -.944E+01 0.191E+02 -.132E+02 0.682E-03 -.843E-04 -.220E-04
-.411E+02 -.392E+02 0.346E+03 0.519E+02 0.497E+02 -.362E+03 -.108E+02 -.104E+02 0.159E+02 0.419E-03 0.538E-04 0.160E-03
-.133E+03 -.972E+02 -.907E+03 0.147E+03 0.105E+03 0.927E+03 -.138E+02 -.763E+01 -.207E+02 0.188E-03 -.104E-05 0.794E-04
0.691E+02 -.474E+02 0.910E+03 -.904E+02 0.407E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.346E-03 0.823E-04 0.295E-03
0.543E+02 -.193E+02 -.119E+03 -.674E+02 0.331E+02 0.133E+03 0.132E+02 -.138E+02 -.144E+02 0.281E-04 -.119E-04 0.151E-03
0.601E+02 0.409E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.343E-03 0.542E-04 0.266E-03
-.124E+02 0.112E+03 -.335E+03 0.199E+01 -.127E+03 0.316E+03 0.104E+02 0.150E+02 0.191E+02 -.908E-04 -.137E-03 0.219E-03
-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.333E+01 0.289E+02 -.168E+02 -.656E-04 -.424E-03 0.431E-03
-.770E+02 -.458E+02 0.116E+03 0.950E+02 0.572E+02 -.130E+03 -.180E+02 -.115E+02 0.135E+02 -.439E-03 -.660E-04 0.289E-03
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.561E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.248E-03 -.211E-03 0.224E-03
-.655E+02 -.105E+03 -.481E+03 0.734E+02 0.130E+03 0.476E+03 -.790E+01 -.243E+02 0.518E+01 -.146E-03 -.137E-03 0.284E-03
-.893E-01 0.700E+02 0.697E+03 0.510E+00 -.868E+02 -.700E+03 -.324E+00 0.168E+02 0.341E+01 0.431E-03 -.542E-04 -.196E-04
0.698E+01 0.602E+02 -.123E+03 -.111E+02 -.759E+02 0.109E+03 0.531E+01 0.154E+02 0.123E+02 -.369E-03 -.718E-04 0.541E-03
0.560E+01 -.824E+02 0.643E+03 -.842E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.362E-03 -.290E-03 0.471E-03
-.109E+01 -.147E+03 -.321E+03 -.606E+01 0.168E+03 0.335E+03 0.716E+01 -.210E+02 -.140E+02 -.308E-04 -.634E-04 0.124E-03
-.306E+02 0.588E+02 0.148E+03 0.358E+02 -.740E+02 -.136E+03 -.528E+01 0.152E+02 -.119E+02 -.698E-03 0.565E-04 0.462E-03
0.239E+02 0.224E+03 -.888E+03 -.302E+02 -.249E+03 0.903E+03 0.630E+01 0.246E+02 -.144E+02 0.931E-04 -.167E-03 0.677E-04
-.144E+02 -.619E+02 0.290E+03 0.178E+02 0.782E+02 -.299E+03 -.339E+01 -.163E+02 0.893E+01 -.195E-03 0.136E-04 0.114E-03
0.832E+02 0.117E+03 -.992E+03 -.962E+02 -.119E+03 0.102E+04 0.129E+02 0.251E+01 -.290E+02 0.711E-04 -.114E-03 0.144E-03
0.712E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.341E-03 -.204E-03 0.981E-03
0.451E+02 -.571E+02 -.112E+03 -.563E+02 0.693E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 -.435E-04 -.803E-05 0.156E-03
0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.305E-03 0.116E-03 0.297E-03
0.101E+02 0.327E+01 -.491E+03 -.114E+02 -.178E+02 0.480E+03 0.123E+01 0.145E+02 0.108E+02 -.160E-03 0.153E-03 0.218E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.841E+03 0.441E+01 0.289E+02 -.168E+02 -.114E-03 0.514E-03 0.479E-03
-.601E+02 -.361E+02 0.814E+02 0.752E+02 0.481E+02 -.944E+02 -.151E+02 -.119E+02 0.129E+02 -.469E-03 0.142E-03 0.360E-03
-.508E+02 0.348E+02 0.360E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.254E-03 0.145E-03 0.206E-03
-.110E+03 0.610E+02 -.642E+03 0.129E+03 -.686E+02 0.650E+03 -.191E+02 0.765E+01 -.751E+01 -.268E-03 0.597E-04 0.251E-03
0.441E+01 0.491E+02 0.702E+03 -.448E+01 -.642E+02 -.706E+03 0.159E+00 0.151E+02 0.360E+01 0.365E-03 0.853E-04 -.334E-04
0.468E+02 0.647E+02 -.178E+03 -.605E+02 -.779E+02 0.162E+03 0.129E+02 0.134E+02 0.176E+02 -.369E-03 0.123E-03 0.493E-03
0.126E+01 -.920E+02 0.656E+03 -.344E+01 0.113E+03 -.652E+03 0.209E+01 -.205E+02 -.416E+01 -.467E-03 0.164E-03 0.248E-03
0.288E+02 0.180E+02 -.388E+03 -.390E+02 -.114E+02 0.401E+03 0.102E+02 -.663E+01 -.122E+02 -.813E-04 0.984E-04 0.257E-03
-.358E+02 0.231E+02 0.128E+03 0.455E+02 -.305E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.690E-03 -.641E-04 0.544E-03
0.944E+02 -.109E+03 -.649E+03 -.112E+03 0.108E+03 0.629E+03 0.174E+02 0.130E+01 0.206E+02 0.821E-04 0.213E-03 -.220E-03
-.233E+02 -.525E+02 0.302E+03 0.290E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.327E-03 0.114E-03 0.186E-03
0.290E+02 -.114E+03 -.863E+03 -.484E+01 0.899E+02 0.865E+03 -.243E+02 0.237E+02 -.268E+01 -.109E-03 0.256E-03 -.201E-03
0.871E+02 0.899E+02 -.926E+03 -.932E+02 -.950E+02 0.941E+03 0.577E+01 0.548E+01 -.152E+02 0.289E-04 -.431E-03 -.463E-04
0.191E+02 -.274E+02 -.510E+03 -.398E+02 0.546E+02 0.504E+03 0.207E+02 -.272E+02 0.640E+01 0.295E-03 -.245E-03 0.880E-04
-.737E+02 -.168E+03 -.947E+03 0.101E+03 0.162E+03 0.974E+03 -.274E+02 0.638E+01 -.264E+02 0.143E-04 0.185E-03 -.200E-03
-.123E+03 0.582E+01 -.921E+03 0.146E+03 0.248E+02 0.932E+03 -.231E+02 -.306E+02 -.108E+02 -.143E-03 -.414E-05 0.437E-03
0.719E+02 -.145E+03 -.682E+03 -.829E+02 0.168E+03 0.656E+03 0.110E+02 -.230E+02 0.260E+02 0.562E-04 -.146E-03 0.328E-03
-.108E+03 0.105E+03 -.929E+03 0.105E+03 -.141E+03 0.938E+03 0.387E+01 0.363E+02 -.856E+01 0.441E-03 -.404E-03 -.632E-04
0.134E+03 -.133E+03 -.836E+03 -.160E+03 0.155E+03 0.822E+03 0.278E+02 -.238E+02 0.151E+02 -.196E-03 0.951E-05 -.475E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.377E-04 -.313E-04 -.482E-04
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.422E-04 -.830E-04 0.566E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.418E-04 -.303E-04 0.399E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.393E-04 0.517E-04 0.350E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.322E-04 0.299E-04 0.437E-04
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.324E-05 -.123E-03 0.672E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 0.863E-05 0.164E-03 0.133E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.641E-05 0.750E-04 0.682E-04
-.265E+02 0.390E+02 -.270E+02 0.318E+02 -.423E+02 0.222E+02 -.523E+01 0.332E+01 0.479E+01 0.573E-04 -.438E-04 -.432E-05
0.448E+02 0.543E+02 -.943E+02 -.506E+02 -.589E+02 0.909E+02 0.574E+01 0.463E+01 0.341E+01 -.136E-04 0.295E-04 0.569E-04
0.488E+02 -.741E+02 -.146E+03 -.537E+02 0.807E+02 0.145E+03 0.500E+01 -.659E+01 0.528E+00 0.400E-04 -.692E-05 -.210E-04
-.259E+02 0.740E+02 -.159E+03 0.281E+02 -.818E+02 0.160E+03 -.215E+01 0.779E+01 -.244E+00 -.265E-04 0.840E-05 0.745E-04
0.242E+02 -.490E+01 -.191E+03 -.287E+02 0.235E+01 0.197E+03 0.449E+01 0.256E+01 -.618E+01 0.823E-04 0.363E-04 -.622E-04
-.772E+02 -.498E+02 -.167E+03 0.834E+02 0.550E+02 0.169E+03 -.628E+01 -.515E+01 -.168E+01 0.126E-03 -.710E-05 -.133E-04
-.630E+01 0.348E+01 -.185E+03 0.752E+01 -.438E+01 0.189E+03 -.172E+01 0.127E+01 -.638E+01 -.656E-05 -.503E-04 -.195E-05
0.322E+02 -.817E+02 -.198E+03 -.342E+02 0.876E+02 0.204E+03 0.192E+01 -.586E+01 -.581E+01 -.867E-05 -.722E-04 -.112E-03
-----------------------------------------------------------------------------------------------
-.865E+02 -.881E+02 0.423E+02 0.497E-12 0.412E-12 -.568E-12 0.864E+02 0.881E+02 -.423E+02 0.170E-02 -.131E-02 0.211E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.033710 0.041456 0.025323
3.58065 1.22216 7.20237 -0.058889 -0.052597 0.031980
2.96571 0.87283 14.27591 0.008562 -0.061365 0.147562
0.91763 3.88766 3.51309 -0.024066 -0.007174 0.094846
0.84938 3.73618 10.84339 -0.216399 0.290275 -0.666968
3.36384 3.62790 5.36278 0.018597 0.006344 0.079083
3.31397 3.41605 12.58556 0.104794 0.068842 -0.057560
1.19462 6.16473 8.95528 -0.043182 -0.148760 0.124144
3.63807 6.09720 7.19090 0.022722 0.018175 0.111688
3.09958 5.82690 14.39371 0.360407 0.226909 0.651525
1.04515 8.74535 3.44062 0.022199 -0.007024 0.101213
0.79931 8.55019 10.86674 0.235053 -0.065441 -0.083806
3.44327 8.50887 5.35962 -0.006516 -0.042434 0.110576
3.30651 8.19715 12.62141 -0.023289 0.043375 -0.106031
6.02722 1.70194 9.06670 0.055696 -0.084671 -0.215713
8.41137 0.97806 7.22696 0.071490 0.004958 0.016931
7.91694 1.18738 14.44309 -0.006887 0.045206 0.060234
5.75312 3.60997 3.48643 0.010978 0.016067 0.095457
5.78579 4.15253 10.80634 -0.189939 0.862127 -0.297615
8.19149 3.40094 5.38287 0.024004 0.003553 0.095096
8.10444 3.44740 12.56142 -0.104936 0.004680 0.002820
6.09912 6.62892 9.02959 -0.065152 -0.059212 0.127182
8.47371 5.90592 7.15372 -0.002841 0.036226 0.090546
7.95593 6.40884 15.29565 -0.109209 -0.092898 0.037064
5.82431 8.48726 3.46446 -0.003305 0.013957 0.094511
5.68854 9.02657 10.85883 0.368178 -0.649910 0.542947
8.28989 8.29991 5.31138 0.006944 -0.008308 0.138026
8.13291 8.34616 12.77239 -0.031639 0.031279 -0.042916
9.39863 3.78886 15.23870 -0.091881 -0.017336 0.002911
5.31169 2.09803 15.30333 0.076353 0.104397 0.142236
6.09273 4.70618 16.88584 -0.728747 0.556114 0.909940
0.63546 0.18203 2.42785 -0.013546 -0.007137 -0.033527
0.73207 0.31376 10.27931 -0.125661 0.008749 -0.084239
2.87554 2.37976 6.29488 -0.006174 0.044618 -0.025721
3.00063 1.83696 12.95448 -0.010318 0.052258 -0.060276
1.44258 2.65182 2.52740 0.006866 0.004907 -0.044273
1.45982 2.72874 9.72879 -0.024811 -0.084737 -0.035465
4.01271 4.80434 6.28263 0.007374 -0.111671 -0.062280
3.44487 4.30385 13.95330 0.014324 0.227893 0.207693
4.47080 3.04400 4.31939 0.060868 -0.023170 -0.056011
4.30768 3.68722 11.26732 -0.559277 -0.680869 1.434053
2.10813 4.27747 4.56105 -0.073101 0.018671 -0.060114
1.86355 3.95449 12.05637 0.011153 0.008404 0.058553
2.54297 0.71836 8.35384 0.043487 -0.001745 -0.028475
1.46994 0.73950 14.91910 0.033370 0.009487 -0.010850
0.07447 1.44374 7.88135 -0.023812 0.024892 -0.044300
8.72923 2.25512 15.40388 0.005114 0.032495 -0.001408
0.43282 5.10407 2.57692 0.003017 -0.001802 -0.021757
0.62879 5.16990 10.11027 -0.209829 0.096139 -0.308397
2.94232 7.26556 6.29074 -0.023042 0.085117 -0.071294
3.64615 6.70343 13.11805 0.000850 -0.128156 0.162492
1.55355 7.46494 2.50534 0.000466 -0.013827 -0.035449
1.34154 7.61766 9.66182 -0.033152 0.083625 0.049040
4.04763 9.70253 6.29233 0.017394 -0.065478 -0.048001
3.62085 9.18717 13.87344 -0.002316 0.051089 0.028146
4.58206 7.92083 4.35471 0.066985 0.006937 -0.047926
4.22387 8.51366 11.33720 0.393288 0.269071 -0.465242
2.21342 9.14452 4.50882 -0.072489 0.020218 -0.060653
1.75949 8.46010 12.17836 0.035996 -0.009599 0.043869
2.63791 5.65983 8.40368 0.025441 0.020022 -0.057322
0.21787 6.29261 7.66720 0.000883 0.044542 -0.059256
9.11441 5.32518 15.85572 0.041350 -0.007566 0.040122
5.37499 9.65934 2.45523 0.032611 -0.019557 -0.030608
5.54627 0.81586 10.35004 0.082257 -0.050916 0.240350
7.90330 1.93310 6.01566 -0.023853 0.067461 -0.035353
7.60948 1.95087 13.02008 0.017697 0.006236 -0.010837
6.27660 2.34148 2.54339 -0.002667 -0.009668 -0.037841
6.35765 3.19769 9.61702 0.057244 -0.049654 0.187514
8.50401 4.36893 6.64983 -0.003437 -0.110793 -0.090100
8.90559 4.19378 13.73778 0.009654 0.015844 -0.035189
9.43985 3.24281 4.36181 0.097405 -0.017771 -0.078281
9.16057 3.21527 11.41894 1.178667 -0.281954 -1.798605
6.91752 3.98328 4.56456 -0.073461 0.020869 -0.056718
6.81741 4.26058 12.05963 0.020006 -0.006046 0.011592
7.33201 0.98390 8.43668 -0.099164 0.029880 0.060072
6.51113 0.92986 15.26292 0.006181 -0.014417 -0.006735
4.89063 1.84584 7.92346 0.035723 0.015285 0.047263
3.84919 1.43800 15.54327 -0.137671 -0.098178 -0.073048
5.33828 4.79881 2.48351 0.016931 0.009588 -0.050992
5.66636 5.67604 10.26968 -0.177407 0.023627 -0.313528
7.98832 6.81285 5.89714 -0.019709 0.074255 -0.069766
8.02310 7.00962 13.74839 0.012082 0.004261 -0.037544
6.31671 7.20436 2.52549 0.008329 -0.000837 -0.031998
6.25662 8.12866 9.63391 -0.010718 0.111976 -0.057505
8.60621 9.23844 6.60336 0.004740 -0.080889 -0.068167
8.62725 9.53488 13.90080 0.011625 0.003465 0.005854
9.53717 8.16664 4.29089 0.095850 -0.003770 -0.076532
9.06503 8.10797 11.39279 -0.834667 0.189813 1.828897
7.01990 8.89665 4.49628 -0.083289 0.053020 -0.080190
6.69650 8.85677 12.17081 0.008350 -0.006201 0.019705
7.50172 6.09504 8.43550 0.004791 -0.017959 -0.032169
6.58215 5.54043 15.54382 -0.295920 0.159723 0.087967
5.00684 6.67406 7.83667 -0.032954 0.014048 -0.085116
3.88254 6.04473 15.85013 -0.186524 -0.447906 -1.163656
5.53218 3.23307 16.42508 -0.272214 0.400288 0.068536
5.31228 2.70749 13.77795 -0.023600 0.021797 -0.100996
8.10261 7.62489 16.38397 0.021343 0.048016 0.040523
1.17800 3.55451 15.73928 0.061001 -0.014626 0.002894
1.55952 6.34434 14.56145 -0.075891 -0.006005 -0.039391
7.39775 4.20263 17.75264 0.442838 -0.023863 0.423885
5.11795 5.61532 17.99995 1.564296 -1.431280 0.806903
0.94317 1.12583 2.52410 -0.000609 -0.005485 0.006513
1.88421 2.93589 1.71068 0.007168 -0.012347 0.020789
0.87289 5.99837 2.57787 -0.000147 -0.007918 0.011770
1.98471 7.71363 1.67129 0.001481 -0.009834 0.034884
5.71013 0.85173 2.54231 0.001123 -0.015018 -0.011286
6.65283 2.60701 1.68821 0.001998 -0.006860 0.026821
5.71277 5.72099 2.54868 0.005527 -0.006693 0.009261
6.70632 7.45709 1.67235 0.007875 -0.011896 0.031583
5.98086 2.27616 13.20145 0.018406 -0.002375 -0.011827
0.79246 0.18271 14.48592 -0.005745 -0.000557 -0.003690
7.50524 8.38675 16.29418 0.011344 -0.002690 0.005294
1.41832 2.60318 15.75465 0.005071 0.008168 -0.000788
1.03386 6.01702 15.31904 -0.031736 0.012953 0.021510
8.11674 4.82935 17.94043 -0.102754 0.037361 -0.030180
5.40734 5.39826 18.96271 -0.495911 0.370342 -2.106730
3.63913 6.72632 16.49161 -0.095652 0.025501 -0.039981
-----------------------------------------------------------------------------------
total drift: -0.026695 -0.006576 0.002089
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3502758609 eV
energy without entropy= -846.4957905166 energy(sigma->0) = -846.39878075
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.473 2.009
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.970 0.486 2.082
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.000 0.528 2.156
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.231
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.935 0.460 2.012
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.599 0.891 0.432 1.923
29 0.622 0.948 0.466 2.035
30 0.627 0.979 0.498 2.103
31 0.614 0.917 0.440 1.971
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.236 2.979 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 2.994 0.006 4.237
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.250
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.973 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.987 0.006 4.233
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.966 0.004 4.199
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.950 0.005 4.189
87 1.229 3.008 0.004 4.242
88 1.237 2.959 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.244
92 1.239 2.966 0.006 4.211
93 1.230 3.008 0.005 4.243
94 1.239 2.959 0.010 4.208
95 1.229 2.998 0.005 4.231
96 1.247 2.980 0.011 4.238
97 1.243 2.956 0.011 4.209
98 1.247 2.955 0.011 4.213
99 1.245 2.960 0.010 4.215
100 1.245 2.957 0.011 4.213
101 1.254 2.874 0.009 4.137
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 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.140 0.004 0.000 0.145
117 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 108.12 239.18 16.07 363.37
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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): 1064.781
User time (sec): 869.986
System time (sec): 194.795
Elapsed time (sec): 1065.043
Maximum memory used (kb): 947232.
Average memory used (kb): N/A
Minor page faults: 315457
Major page faults: 0
Voluntary context switches: 24641