iterations/neb0_image03_iter5_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 20:52:34
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 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.346 0.536- 39 1.63 43 1.64 35 1.66 41 1.68
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.326 0.591 0.617- 39 1.62 99 1.65 51 1.65 94 1.66
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.839 0.539- 51 1.61 57 1.62 55 1.63 59 1.63
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.656 0.651- 92 1.62 97 1.64 82 1.65 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.544 0.216 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.577 0.507 0.698- 92 1.59 95 1.62 100 1.62 94 1.90
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.300 0.187 0.552- 3 1.64 7 1.66
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.437 0.595- 10 1.62 7 1.63
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.68
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.070 0.638- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.658- 17 1.65 29 1.68
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.378 0.688 0.563- 14 1.61 10 1.65
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.945 0.591- 3 1.62 14 1.63
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.186 0.864 0.519- 12 1.63 14 1.63
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.921 0.537 0.679- 29 1.66 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.200 0.556- 17 1.64 21 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.923 0.427 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.435 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.651- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.394 0.152 0.662- 30 1.62 3 1.65
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.838 0.717 0.585- 28 1.65 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.906 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.669 0.579 0.651- 31 1.59 24 1.62
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.412 0.597 0.678- 10 1.66 31 1.90
95 0.570 0.342 0.692- 30 1.61 31 1.62
96 0.541 0.266 0.582- 110 0.98 30 1.65
97 0.828 0.778 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.168 0.644 0.628- 114 0.97 10 1.65
100 0.649 0.517 0.761- 115 0.97 31 1.62
101 0.391 0.673 0.789- 116 1.13 117 1.14
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.615 0.226 0.559- 96 0.98
111 0.082 0.013 0.619- 45 0.98
112 0.767 0.856 0.694- 97 0.97
113 0.149 0.270 0.676- 98 0.98
114 0.124 0.611 0.663- 99 0.97
115 0.744 0.529 0.772- 100 0.97
116 0.484 0.619 0.806- 101 1.13
117 0.345 0.697 0.746- 101 1.14
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)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.303192830 0.088169790 0.608800930
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344448240 0.346125600 0.536427910
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.326280660 0.591098530 0.616756730
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345077170 0.839136010 0.539074160
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814100150 0.121061760 0.616668280
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837889650 0.352685720 0.535933160
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.816909230 0.655760150 0.650584720
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840672760 0.855170670 0.544628740
0.965031890 0.386305200 0.651047650
0.543748520 0.216424980 0.649162670
0.577296050 0.506927820 0.698451580
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.299953000 0.186510070 0.552187700
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358373790 0.436544500 0.594550060
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197795090 0.406956350 0.513332390
0.266469850 0.070596270 0.356161400
0.152021530 0.069655120 0.637666690
0.013143400 0.145037230 0.335993460
0.897250860 0.229285140 0.658400550
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.378227370 0.688098560 0.563432770
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.376402310 0.944660740 0.591342120
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186116950 0.863562000 0.519465880
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.920664910 0.536695440 0.679034660
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784691390 0.200426030 0.556121550
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922930420 0.427364870 0.585910920
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705267230 0.435293260 0.514433230
0.757940430 0.097847130 0.359697430
0.667774980 0.098588810 0.650741600
0.507396410 0.186302410 0.337791170
0.394052980 0.151686570 0.662004390
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.837502860 0.717447570 0.585410890
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886677450 0.977728540 0.593635950
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692588490 0.906107380 0.519126420
0.775356140 0.622372230 0.359647080
0.669438770 0.578711140 0.651051190
0.519321740 0.681792840 0.334086530
0.411726780 0.596746680 0.678194290
0.569927880 0.341705070 0.692305860
0.540503690 0.265562360 0.581932910
0.827991190 0.777691080 0.698365560
0.120768000 0.366671490 0.673829750
0.168179220 0.644091830 0.627943740
0.649057840 0.517466430 0.760766620
0.390637170 0.672945970 0.789015500
0.102292360 0.112412470 0.107321790
0.198865400 0.298167950 0.072601200
0.095080560 0.612451630 0.109616750
0.209179350 0.788478100 0.070919850
0.591497090 0.084283250 0.108099100
0.688240550 0.264416260 0.071642070
0.591767400 0.583985550 0.108371110
0.693729260 0.762150320 0.070965380
0.614761860 0.225735990 0.558879320
0.081972960 0.012884800 0.619407450
0.767015520 0.856035470 0.694402340
0.149387850 0.270440270 0.675672210
0.124442820 0.611145850 0.662726470
0.744234660 0.529285190 0.771556050
0.483902120 0.618923210 0.806305050
0.344975790 0.697250220 0.745518430
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)
0.12729226 0.12839901 0.38587568
0.37296141 0.12229756 0.30701142
0.30319283 0.08816979 0.60880093
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34444824 0.34612560 0.53642791
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.32628066 0.59109853 0.61675673
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34507717 0.83913601 0.53907416
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81410015 0.12106176 0.61666828
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83788965 0.35268572 0.53593316
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81690923 0.65576015 0.65058472
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84067276 0.85517067 0.54462874
0.96503189 0.38630520 0.65104765
0.54374852 0.21642498 0.64916267
0.57729605 0.50692782 0.69845158
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29995300 0.18651007 0.55218770
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35837379 0.43654450 0.59455006
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19779509 0.40695635 0.51333239
0.26646985 0.07059627 0.35616140
0.15202153 0.06965512 0.63766669
0.01314340 0.14503723 0.33599346
0.89725086 0.22928514 0.65840055
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37822737 0.68809856 0.56343277
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37640231 0.94466074 0.59134212
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18611695 0.86356200 0.51946588
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92066491 0.53669544 0.67903466
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78469139 0.20042603 0.55612155
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92293042 0.42736487 0.58591092
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70526723 0.43529326 0.51443323
0.75794043 0.09784713 0.35969743
0.66777498 0.09858881 0.65074160
0.50739641 0.18630241 0.33779117
0.39405298 0.15168657 0.66200439
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83750286 0.71744757 0.58541089
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88667745 0.97772854 0.59363595
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69258849 0.90610738 0.51912642
0.77535614 0.62237223 0.35964708
0.66943877 0.57871114 0.65105119
0.51932174 0.68179284 0.33408653
0.41172678 0.59674668 0.67819429
0.56992788 0.34170507 0.69230586
0.54050369 0.26556236 0.58193291
0.82799119 0.77769108 0.69836556
0.12076800 0.36667149 0.67382975
0.16817922 0.64409183 0.62794374
0.64905784 0.51746643 0.76076662
0.39063717 0.67294597 0.78901550
0.10229236 0.11241247 0.10732179
0.19886540 0.29816795 0.07260120
0.09508056 0.61245163 0.10961675
0.20917935 0.78847810 0.07091985
0.59149709 0.08428325 0.10809910
0.68824055 0.26441626 0.07164207
0.59176740 0.58398555 0.10837111
0.69372926 0.76215032 0.07096538
0.61476186 0.22573599 0.55887932
0.08197296 0.01288480 0.61940745
0.76701552 0.85603547 0.69440234
0.14938785 0.27044027 0.67567221
0.12444282 0.61114585 0.66272647
0.74423466 0.52928519 0.77155605
0.48390212 0.61892321 0.80630505
0.34497579 0.69725022 0.74551843
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.95440796 0.85915465 14.26279337
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35641387 3.37275861 12.56726142
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.17938316 5.75985323 14.44917931
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36254237 8.17680980 12.62925692
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93285237 1.17966453 14.44710713
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16466487 3.43668252 12.55567057
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.96022495 6.38993674 15.24169063
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19178439 8.33305666 12.75938784
9.40357955 3.76428149 15.25253601
5.29845958 2.10891426 15.20837530
5.62535745 4.93966689 16.36310011
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92283802 1.81741381 12.93647674
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49210889 4.25382930 13.92892855
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92737865 3.96551290 12.02618697
2.59656749 0.68791265 8.34403531
1.48134644 0.67874178 14.93905116
0.12807350 1.41328918 7.87154726
8.74309950 2.23422778 15.42479740
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68556853 6.70505256 13.19992264
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66778456 9.20507654 13.85377396
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81358312 8.41482447 12.16988041
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.97125350 5.22973211 15.90820672
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64628401 1.95301537 13.02863771
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.99332935 4.16438005 13.72653354
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87234957 4.24163682 12.05197709
7.38561409 0.95345375 8.42687629
6.50701309 0.96068091 15.24536597
4.94423299 1.81539030 7.91366344
3.83977833 1.47808248 15.50922701
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.16089587 6.99103871 13.71481900
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64006881 9.52729977 13.90751307
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74880387 8.82940027 12.16192765
7.55531834 6.06459417 8.42569670
6.52322560 5.63914654 15.25261894
5.06043722 6.64360761 7.82687232
4.01199750 5.81489061 15.88851880
5.55355964 3.32968355 16.21912015
5.26684092 2.58772462 13.63333800
8.06821111 7.57807074 16.36108486
1.17680204 3.57296433 15.78626776
1.63879214 6.27623690 14.71126500
6.32462729 5.04235848 17.82299693
3.80649359 6.55740087 18.48480265
0.99676949 1.09538308 2.51430055
1.93780809 2.90544392 1.70087768
0.92649540 5.96792467 2.56806614
2.03831052 7.68318292 1.66148755
5.76373692 0.82128296 2.53251112
6.70643616 2.57655665 1.67840749
5.76637091 5.69054207 2.53888369
6.75991990 7.42663661 1.66255421
5.99043629 2.19964372 13.09324587
0.79877075 0.12555361 14.51127953
7.47404467 8.34148355 16.26823581
1.45568301 2.63525653 15.82943232
1.21261066 5.95520073 15.52614367
7.25206068 5.15752426 18.07576824
4.71529711 6.03098581 18.88985669
3.36155449 6.79422926 17.46576721
--------------------------------------------------------------------------------------------------------
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 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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 1355
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4225325E+04 (-0.2385397E+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 = 45907.90432183
-Hartree energ DENC = -76027.27232503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.09040682
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00116356
eigenvalues EBANDS = -1927.45841721
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.32506638 eV
energy without entropy = 4225.32390282 energy(sigma->0) = 4225.32467853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4650990E+04 (-0.4553005E+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 = 45907.90432183
-Hartree energ DENC = -76027.27232503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.09040682
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01388902
eigenvalues EBANDS = -6578.46121670
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.66500764 eV
energy without entropy = -425.67889667 energy(sigma->0) = -425.66963732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5150779E+03 (-0.5127524E+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 = 45907.90432183
-Hartree energ DENC = -76027.27232503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.09040682
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01161467
eigenvalues EBANDS = -7093.53688286
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.74294815 eV
energy without entropy = -940.75456283 energy(sigma->0) = -940.74681971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1243134E+02 (-0.1238418E+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 = 45907.90432183
-Hartree energ DENC = -76027.27232503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.09040682
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160950
eigenvalues EBANDS = -7105.96822218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.17429264 eV
energy without entropy = -953.18590215 energy(sigma->0) = -953.17816248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4121886E+00 (-0.4116485E+00)
number of electron 559.9999590 magnetization
augmentation part 51.8733940 magnetization
Broyden mixing:
rms(total) = 0.81252E+01 rms(broyden)= 0.81195E+01
rms(prec ) = 0.84378E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -76027.27232503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.09040682
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160888
eigenvalues EBANDS = -7106.38041015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.58648124 eV
energy without entropy = -953.59809012 energy(sigma->0) = -953.59035087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082924E+03 (-0.4727107E+02)
number of electron 559.9999661 magnetization
augmentation part 42.1990332 magnetization
Broyden mixing:
rms(total) = 0.37620E+01 rms(broyden)= 0.37597E+01
rms(prec ) = 0.37949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
1.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -77335.37308513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.98830555
PAW double counting = 45882.13394468 -45485.51285178
entropy T*S EENTRO = 0.01159733
eigenvalues EBANDS = -5750.16350180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.29409832 eV
energy without entropy = -845.30569565 energy(sigma->0) = -845.29796410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4991052E+00 (-0.1432843E+01)
number of electron 559.9999664 magnetization
augmentation part 41.5373563 magnetization
Broyden mixing:
rms(total) = 0.14623E+01 rms(broyden)= 0.14621E+01
rms(prec ) = 0.14906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.2775 1.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -77542.06054502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.84673569
PAW double counting = 65430.24630128 -65033.27044345
entropy T*S EENTRO = 0.01159994
eigenvalues EBANDS = -5554.19013442
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.79499316 eV
energy without entropy = -844.80659310 energy(sigma->0) = -844.79885981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3393821E+00 (-0.9566385E-01)
number of electron 559.9999663 magnetization
augmentation part 41.7426357 magnetization
Broyden mixing:
rms(total) = 0.59402E+00 rms(broyden)= 0.59400E+00
rms(prec ) = 0.61149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5603
1.0863 1.0863 2.5082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -77641.86478849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.81674862
PAW double counting = 75494.71779637 -75097.81515642
entropy T*S EENTRO = 0.01160105
eigenvalues EBANDS = -5457.94330500
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.45561104 eV
energy without entropy = -844.46721208 energy(sigma->0) = -844.45947805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.4415282E-01 (-0.4200651E-01)
number of electron 559.9999663 magnetization
augmentation part 41.6704165 magnetization
Broyden mixing:
rms(total) = 0.87785E-01 rms(broyden)= 0.87742E-01
rms(prec ) = 0.98681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
2.5169 1.0362 1.0362 1.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -77768.22462301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.65636394
PAW double counting = 83349.38395477 -82953.05132469
entropy T*S EENTRO = 0.01160192
eigenvalues EBANDS = -5336.80892397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.41145822 eV
energy without entropy = -844.42306014 energy(sigma->0) = -844.41532552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4866766E-02 (-0.7049395E-02)
number of electron 559.9999663 magnetization
augmentation part 41.6297173 magnetization
Broyden mixing:
rms(total) = 0.58657E-01 rms(broyden)= 0.58628E-01
rms(prec ) = 0.67553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
2.5503 1.6936 1.0293 1.0293 0.6610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -77791.88951709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.17638871
PAW double counting = 82864.81963316 -82468.45085983
entropy T*S EENTRO = 0.01160236
eigenvalues EBANDS = -5313.70506512
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.41632498 eV
energy without entropy = -844.42792735 energy(sigma->0) = -844.42019244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1263971E-02 (-0.7093762E-03)
number of electron 559.9999663 magnetization
augmentation part 41.6416578 magnetization
Broyden mixing:
rms(total) = 0.32506E-01 rms(broyden)= 0.32503E-01
rms(prec ) = 0.42121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
2.5109 2.2594 1.0196 1.0196 1.0220 1.0220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -77804.02906862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.29818661
PAW double counting = 82652.96043075 -82256.51112633
entropy T*S EENTRO = 0.01160263
eigenvalues EBANDS = -5301.76657888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.41506101 eV
energy without entropy = -844.42666365 energy(sigma->0) = -844.41892856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2243817E-04 (-0.7232632E-03)
number of electron 559.9999663 magnetization
augmentation part 41.6427028 magnetization
Broyden mixing:
rms(total) = 0.11783E-01 rms(broyden)= 0.11771E-01
rms(prec ) = 0.21525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
2.9786 2.5180 1.1491 1.1491 0.8899 0.9492 0.9492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -77821.84306776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.43834178
PAW double counting = 82353.74529950 -81957.23130148
entropy T*S EENTRO = 0.01160321
eigenvalues EBANDS = -5284.15745152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.41508345 eV
energy without entropy = -844.42668666 energy(sigma->0) = -844.41895119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.2474933E-02 (-0.4532422E-03)
number of electron 559.9999663 magnetization
augmentation part 41.6472357 magnetization
Broyden mixing:
rms(total) = 0.13354E-01 rms(broyden)= 0.13348E-01
rms(prec ) = 0.17769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
3.1277 2.5431 1.1986 1.1986 1.1507 1.1507 0.8874 0.8874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -77835.92160821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.51776454
PAW double counting = 82256.86327509 -81860.30259681
entropy T*S EENTRO = 0.01160365
eigenvalues EBANDS = -5270.20748946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.41755838 eV
energy without entropy = -844.42916204 energy(sigma->0) = -844.42142627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3941524E-02 (-0.3096463E-03)
number of electron 559.9999663 magnetization
augmentation part 41.6463754 magnetization
Broyden mixing:
rms(total) = 0.90382E-02 rms(broyden)= 0.90286E-02
rms(prec ) = 0.12036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6226
3.6092 2.4784 2.1688 1.1855 1.1855 0.8800 1.0391 1.0282 1.0282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -77844.27742813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54526874
PAW double counting = 82315.09074981 -81918.53224714
entropy T*S EENTRO = 0.01160386
eigenvalues EBANDS = -5261.88093986
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.42149991 eV
energy without entropy = -844.43310377 energy(sigma->0) = -844.42536786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4742614E-02 (-0.1436534E-03)
number of electron 559.9999663 magnetization
augmentation part 41.6445423 magnetization
Broyden mixing:
rms(total) = 0.42440E-02 rms(broyden)= 0.42372E-02
rms(prec ) = 0.58175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7208
4.8236 2.7712 2.4646 1.0947 1.0947 1.0971 1.0971 0.8875 0.9387 0.9387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -77853.52143690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.58012840
PAW double counting = 82397.59976965 -82001.04789226
entropy T*S EENTRO = 0.01160427
eigenvalues EBANDS = -5252.66990852
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.42624252 eV
energy without entropy = -844.43784679 energy(sigma->0) = -844.43011061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2077228E-02 (-0.3899173E-04)
number of electron 559.9999663 magnetization
augmentation part 41.6434331 magnetization
Broyden mixing:
rms(total) = 0.36683E-02 rms(broyden)= 0.36670E-02
rms(prec ) = 0.43491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7178
5.3543 2.8107 2.4433 1.0440 1.0440 1.2983 1.0256 1.0256 1.0884 0.8314
0.9306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -77857.34473609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.58273517
PAW double counting = 82413.78272922 -82017.23526174
entropy T*S EENTRO = 0.01160425
eigenvalues EBANDS = -5248.84688337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.42831975 eV
energy without entropy = -844.43992400 energy(sigma->0) = -844.43218783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.9857410E-03 (-0.2371421E-04)
number of electron 559.9999663 magnetization
augmentation part 41.6436537 magnetization
Broyden mixing:
rms(total) = 0.26209E-02 rms(broyden)= 0.26188E-02
rms(prec ) = 0.31020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7296
5.6871 2.8267 2.4504 1.3857 1.3857 1.1807 1.0659 1.0659 0.8794 0.8794
0.9743 0.9743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -77858.45653807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57900274
PAW double counting = 82401.02970935 -82004.48203563
entropy T*S EENTRO = 0.01160424
eigenvalues EBANDS = -5247.73254095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.42930549 eV
energy without entropy = -844.44090973 energy(sigma->0) = -844.43317357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.7319058E-03 (-0.3366827E-05)
number of electron 559.9999663 magnetization
augmentation part 41.6439071 magnetization
Broyden mixing:
rms(total) = 0.14136E-02 rms(broyden)= 0.14133E-02
rms(prec ) = 0.17937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8645
6.8723 3.2145 2.5051 2.5051 0.9539 0.9539 1.1840 1.1840 1.0601 1.0601
0.8497 0.9479 0.9479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -77859.09688410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57602534
PAW double counting = 82394.87240012 -81998.32534637
entropy T*S EENTRO = 0.01160427
eigenvalues EBANDS = -5247.08932948
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.43003740 eV
energy without entropy = -844.44164167 energy(sigma->0) = -844.43390549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.6033200E-03 (-0.4308951E-05)
number of electron 559.9999663 magnetization
augmentation part 41.6441294 magnetization
Broyden mixing:
rms(total) = 0.73766E-03 rms(broyden)= 0.73690E-03
rms(prec ) = 0.88598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8388
7.0901 3.3293 2.5709 2.4347 1.2191 1.2191 0.9677 0.9677 1.0372 1.0372
1.0772 1.0772 0.8576 0.8576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -77859.83413541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57397248
PAW double counting = 82386.91134633 -81990.36484600
entropy T*S EENTRO = 0.01160428
eigenvalues EBANDS = -5246.35007521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.43064072 eV
energy without entropy = -844.44224500 energy(sigma->0) = -844.43450881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.8396948E-04 (-0.3135495E-05)
number of electron 559.9999663 magnetization
augmentation part 41.6439392 magnetization
Broyden mixing:
rms(total) = 0.67766E-03 rms(broyden)= 0.67649E-03
rms(prec ) = 0.76820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7907
7.2872 3.4166 2.7415 2.4482 1.2420 1.2420 0.9594 0.9594 1.1236 1.1236
0.9339 0.9250 0.9250 0.7664 0.7664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -77859.92324688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57599881
PAW double counting = 82389.15236968 -81992.60573095
entropy T*S EENTRO = 0.01160430
eigenvalues EBANDS = -5246.26321247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.43072469 eV
energy without entropy = -844.44232898 energy(sigma->0) = -844.43459278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4739844E-04 (-0.3133911E-06)
number of electron 559.9999663 magnetization
augmentation part 41.6440519 magnetization
Broyden mixing:
rms(total) = 0.52225E-03 rms(broyden)= 0.52222E-03
rms(prec ) = 0.58351E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8126
7.4452 3.6475 2.7647 2.4073 1.5123 1.2767 1.2767 0.9608 0.9608 1.0245
1.0245 1.0742 1.0742 0.8595 0.8595 0.8339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -77859.96274779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57585416
PAW double counting = 82388.18691219 -81991.63933274
entropy T*S EENTRO = 0.01160431
eigenvalues EBANDS = -5246.22455504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.43077208 eV
energy without entropy = -844.44237639 energy(sigma->0) = -844.43464019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3433495E-04 (-0.3709324E-06)
number of electron 559.9999663 magnetization
augmentation part 41.6441059 magnetization
Broyden mixing:
rms(total) = 0.18785E-03 rms(broyden)= 0.18753E-03
rms(prec ) = 0.23347E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8881
7.7450 4.6216 2.9112 2.5039 2.2377 0.9608 0.9608 1.2214 1.2214 0.9768
0.9768 0.9985 0.9985 1.0273 1.0273 0.8546 0.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -77860.00353429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57621115
PAW double counting = 82389.67676153 -81993.12853444
entropy T*S EENTRO = 0.01160431
eigenvalues EBANDS = -5246.18480750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.43080642 eV
energy without entropy = -844.44241073 energy(sigma->0) = -844.43467452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1260436E-04 (-0.1477719E-06)
number of electron 559.9999663 magnetization
augmentation part 41.6440608 magnetization
Broyden mixing:
rms(total) = 0.13099E-03 rms(broyden)= 0.13086E-03
rms(prec ) = 0.15191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8743
7.9026 4.7036 2.8637 2.4995 2.3424 1.3366 1.3366 0.9872 0.9872 1.0384
1.0384 1.1359 0.9841 0.9841 0.9795 0.8365 0.8909 0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -77860.05183170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57705599
PAW double counting = 82389.82108624 -81993.27265860
entropy T*S EENTRO = 0.01160432
eigenvalues EBANDS = -5246.13756811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.43081902 eV
energy without entropy = -844.44242335 energy(sigma->0) = -844.43468713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2340530E-05 (-0.7424870E-07)
number of electron 559.9999663 magnetization
augmentation part 41.6440608 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45907.90432183
-Hartree energ DENC = -77860.07777673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57735858
PAW double counting = 82390.08025837 -81993.53205597
entropy T*S EENTRO = 0.01160433
eigenvalues EBANDS = -5246.11170277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.43082136 eV
energy without entropy = -844.44242569 energy(sigma->0) = -844.43468947
--------------------------------------------------------------------------------------------------------
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 -90.2601 2 -90.2733 3 -90.1879 4 -89.9594 5 -90.0064
6 -90.2110 7 -90.3034 8 -90.1438 9 -90.2167 10 -89.9107
11 -89.9315 12 -90.3675 13 -90.1983 14 -90.2128 15 -90.4153
16 -90.2543 17 -91.1485 18 -89.9756 19 -90.3452 20 -90.1826
21 -90.4263 22 -90.2039 23 -90.1487 24 -90.6734 25 -89.9537
26 -90.5254 27 -90.1768 28 -91.1912 29 -90.7548 30 -90.6177
31 -90.9710 32 -75.4530 33 -76.2510 34 -76.1330 35 -75.9520
36 -76.4685 37 -76.0685 38 -76.1262 39 -75.7678 40 -76.0599
41 -76.1757 42 -76.0670 43 -75.6600 44 -76.1584 45 -76.2587
46 -76.1605 47 -76.7082 48 -75.4825 49 -75.9315 50 -76.0852
51 -76.0255 52 -76.4363 53 -76.1657 54 -76.1412 55 -76.1550
56 -76.0472 57 -76.2565 58 -76.0465 59 -76.2833 60 -76.0860
61 -76.0432 62 -76.4985 63 -75.4842 64 -76.4613 65 -76.1163
66 -76.8951 67 -76.5231 68 -76.3840 69 -76.0986 70 -76.5608
71 -76.0698 72 -76.3166 73 -76.0545 74 -76.5125 75 -76.2380
76 -76.7328 77 -76.2571 78 -76.3352 79 -75.5126 80 -76.0662
81 -76.0734 82 -76.5419 83 -76.5071 84 -76.1978 85 -76.1407
86 -76.9131 87 -76.0459 88 -76.4868 89 -76.0365 90 -76.4452
91 -76.1473 92 -76.4699 93 -76.1582 94 -75.5252 95 -76.7746
96 -76.5061 97 -76.3015 98 -76.3285 99 -75.9196 100 -76.5131
101 -74.2572 102 -38.9413 103 -40.6821 104 -38.9780 105 -40.6356
106 -38.9571 107 -40.7327 108 -38.9884 109 -40.7142 110 -40.4473
111 -40.2770 112 -40.5554 113 -40.2082 114 -40.0394 115 -40.8847
116 -37.9548 117 -37.7764
E-fermi : -0.7552 XC(G=0): -6.1572 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8295 2.00000
4 -21.7668 2.00000
5 -21.6278 2.00000
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250 -3.2303 2.00000
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255 -3.1263 2.00000
256 -3.1209 2.00000
257 -3.1067 2.00000
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259 -3.0605 2.00000
260 -3.0368 2.00000
261 -3.0281 2.00000
262 -3.0019 2.00000
263 -2.9924 2.00000
264 -2.9608 2.00000
265 -2.9529 2.00000
266 -2.8834 2.00000
267 -2.8418 2.00000
268 -2.8234 2.00000
269 -2.7957 2.00000
270 -2.7363 2.00000
271 -2.6874 2.00000
272 -2.6438 2.00000
273 -2.5928 2.00000
274 -2.5715 2.00000
275 -2.5589 2.00000
276 -2.5063 2.00000
277 -2.4321 2.00000
278 -2.4153 2.00000
279 -1.4373 2.00002
280 -0.9237 2.00010
281 2.4907 -0.00000
282 3.1163 -0.00000
283 3.4145 -0.00000
284 3.7724 -0.00000
285 4.1879 -0.00000
286 4.3840 -0.00000
287 4.4331 -0.00000
288 4.4595 -0.00000
289 4.5581 -0.00000
290 4.6011 0.00000
291 4.7960 0.00000
292 4.8375 0.00000
293 5.0449 0.00000
294 5.1519 0.00000
295 5.2137 0.00000
296 5.2485 0.00000
297 5.3238 0.00000
298 5.3655 0.00000
299 5.4107 0.00000
300 5.4581 0.00000
301 5.5061 0.00000
302 5.5487 0.00000
303 5.7017 0.00000
304 5.7824 0.00000
305 5.7904 0.00000
306 5.8643 0.00000
307 5.9441 0.00000
308 5.9753 0.00000
309 6.0102 0.00000
310 6.0839 0.00000
311 6.1975 0.00000
312 6.2293 0.00000
313 6.2474 0.00000
314 6.2758 0.00000
315 6.3413 0.00000
316 6.3536 0.00000
317 6.3695 0.00000
318 6.3852 0.00000
319 6.4289 0.00000
320 6.4407 0.00000
321 6.5317 0.00000
322 6.5500 0.00000
323 6.5617 0.00000
324 6.6012 0.00000
325 6.6374 0.00000
326 6.6555 0.00000
327 6.6801 0.00000
328 6.6972 0.00000
329 6.7648 0.00000
330 6.8017 0.00000
331 6.8219 0.00000
332 6.8326 0.00000
333 6.8792 0.00000
334 6.8903 0.00000
335 6.9139 0.00000
336 6.9423 0.00000
337 6.9584 0.00000
338 7.0211 0.00000
339 7.0384 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9099 2.00000
3 -21.7830 2.00000
4 -21.7414 2.00000
5 -21.6610 2.00000
6 -21.5552 2.00000
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332 6.9000 0.00000
333 6.9075 0.00000
334 6.9226 0.00000
335 6.9461 0.00000
336 6.9767 0.00000
337 6.9943 0.00000
338 7.0173 0.00000
339 7.0674 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
19.204 26.799 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.799 37.401 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.004 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
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-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.358 -7.078 0.199 0.012 0.076 -0.081 -0.006 -0.034
-7.078 3.882 -0.118 -0.007 -0.043 0.047 0.004 0.019
0.199 -0.118 5.980 0.059 -0.119 -1.968 -0.015 0.046
0.012 -0.007 0.059 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.043 -0.119 0.021 5.977 0.046 -0.009 -1.965
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-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57511.89148 57549.71328-69153.88897 -23.82365 364.32576 -131.15071
Hartree 67508.78852 67250.40891-56899.05733 19.53102 418.56887 -98.43225
E(xc) -2609.58828 -2608.19014 -2609.71824 0.52567 -0.23593 -0.14902
Local ************************118148.62415 15.78419 -805.54375 203.64146
n-local -799.58132 -792.24847 -777.74298 -9.54954 -5.25921 0.69730
augment 335.47151 331.74247 329.73803 0.74442 2.02558 1.40252
Kinetic 10526.10623 10470.01694 10435.06180 11.29427 32.28267 15.46151
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.4988502 -24.7815728 -43.3863494 14.5063959 6.1639864 -8.5292003
in kB -19.0855752 -17.8487206 -31.2486553 10.4481103 4.4395597 -6.1430852
external PRESSURE = -22.7276504 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.873E+02 -.150E+03 -.700E+03 -.101E+03 0.173E+03 0.672E+03 0.140E+02 -.230E+02 0.273E+02 -.347E-04 0.314E-03 0.950E-03
-.337E+02 -.255E+01 -.925E+03 0.109E+02 -.265E+01 0.945E+03 0.220E+02 0.568E+01 -.199E+02 -.212E-03 0.128E-03 0.555E-03
0.840E+02 -.941E+02 -.708E+03 -.102E+03 0.105E+03 0.730E+03 0.183E+02 -.110E+02 -.215E+02 -.689E-03 0.448E-03 0.806E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.534E+00 0.787E-05 -.963E-05 -.220E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.192E-04 -.526E-04 -.447E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 0.255E-04 0.325E-04 0.112E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.207E-04 0.448E-04 -.752E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.356E-05 -.163E-04 0.560E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.170E-04 -.623E-04 -.646E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.129E-04 0.139E-04 0.512E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.550E-05 0.601E-04 -.268E-04
-.327E+02 0.384E+02 -.267E+02 0.385E+02 -.414E+02 0.222E+02 -.568E+01 0.301E+01 0.449E+01 0.127E-04 -.372E-04 0.314E-04
0.458E+02 0.541E+02 -.961E+02 -.516E+02 -.587E+02 0.927E+02 0.580E+01 0.461E+01 0.337E+01 0.344E-04 -.126E-04 0.975E-04
0.478E+02 -.758E+02 -.145E+03 -.528E+02 0.824E+02 0.145E+03 0.499E+01 -.661E+01 0.535E+00 -.501E-05 -.551E-04 0.932E-04
-.260E+02 0.750E+02 -.163E+03 0.285E+02 -.828E+02 0.163E+03 -.250E+01 0.775E+01 -.477E+00 0.234E-04 0.711E-05 0.177E-03
0.277E+02 -.257E+01 -.202E+03 -.315E+02 -.239E-01 0.209E+03 0.379E+01 0.260E+01 -.687E+01 0.914E-05 0.462E-04 0.185E-03
-.885E+02 -.916E+01 -.165E+03 0.964E+02 0.103E+02 0.167E+03 -.799E+01 -.947E+00 -.245E+01 0.282E-04 0.421E-04 0.549E-04
-.378E+02 0.166E+02 -.139E+03 0.381E+02 -.167E+02 0.138E+03 -.366E+01 0.210E+01 -.214E+01 -.109E-03 0.449E-04 0.439E-04
0.429E+02 -.398E+02 -.887E+02 -.417E+02 0.390E+02 0.884E+02 0.210E+01 -.113E+01 0.387E+01 -.494E-04 0.560E-04 0.169E-03
-----------------------------------------------------------------------------------------------
-.109E+03 -.455E+02 0.953E+02 0.284E-12 0.391E-12 -.144E-11 0.109E+03 0.456E+02 -.953E+02 -.858E-03 0.179E-03 0.218E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.007794 0.074168 0.097189
3.63426 1.19171 7.19257 -0.081997 -0.054902 -0.048007
2.95441 0.85915 14.26279 -0.046070 0.001062 0.038990
0.97123 3.85722 3.50329 -0.012407 -0.029744 0.001878
0.90298 3.70573 10.83359 -0.105855 0.495836 -0.613214
3.41744 3.59745 5.35298 -0.005200 0.008570 -0.052372
3.35641 3.37276 12.56726 -0.038290 -0.095027 -0.161043
1.24822 6.13428 8.94548 -0.104448 -0.223327 0.254771
3.69168 6.06675 7.18110 -0.036984 0.006096 0.064009
3.17938 5.75985 14.44918 0.570270 -0.076992 0.581474
1.09875 8.71490 3.43082 -0.003568 -0.010628 -0.014355
0.85291 8.51974 10.85694 0.340572 -0.139420 -0.053030
3.49687 8.47842 5.34982 -0.014022 -0.033731 -0.057980
3.36254 8.17681 12.62926 -0.021851 0.104596 -0.035668
6.08082 1.67149 9.05690 0.020840 -0.041883 -0.199795
8.46497 0.94761 7.21716 0.080362 -0.022962 -0.084322
7.93285 1.17966 14.44711 -0.006377 0.026279 0.053332
5.80672 3.57953 3.47663 0.042422 -0.018841 0.017744
5.83939 4.12208 10.79654 -0.311414 0.840799 -0.201270
8.24510 3.37049 5.37307 0.018290 0.055208 -0.055839
8.16466 3.43668 12.55567 0.043220 -0.025403 -0.037806
6.15272 6.59847 9.01979 -0.063838 -0.076078 0.132401
8.52731 5.87548 7.14392 0.067153 0.019323 0.045642
7.96022 6.38994 15.24169 0.353264 0.114806 0.030444
5.87792 8.45681 3.45466 0.040006 -0.003669 0.025772
5.74215 8.99612 10.84903 0.306594 -0.667152 0.575760
8.34349 8.26946 5.30158 0.000249 0.008966 -0.079167
8.19178 8.33306 12.75939 0.049980 0.035380 -0.046810
9.40358 3.76428 15.25254 0.022781 -0.010956 -0.063859
5.29846 2.10891 15.20838 -0.092015 -0.503293 -0.286793
5.62536 4.93967 16.36310 -2.655283 1.248148 -0.457963
0.68906 0.15158 2.41805 -0.011856 -0.014331 0.010959
0.78567 0.28331 10.26951 -0.122472 0.013549 -0.081619
2.92915 2.34931 6.28508 0.005230 0.015259 0.020341
2.92284 1.81741 12.93648 0.021005 -0.001267 -0.054537
1.49618 2.62137 2.51760 0.005653 0.035888 0.001196
1.51343 2.69829 9.71899 -0.028896 -0.173392 -0.092158
4.06631 4.77389 6.27283 0.020546 -0.077565 -0.023031
3.49211 4.25383 13.92893 -0.025440 0.051417 0.057301
4.52441 3.01355 4.30959 0.039638 -0.020803 -0.002785
4.36128 3.65678 11.25752 -0.485137 -0.697477 1.223517
2.16173 4.24702 4.55125 -0.047498 0.021820 0.005071
1.92738 3.96551 12.02619 0.022415 0.003969 0.007428
2.59657 0.68791 8.34404 0.033945 -0.004627 -0.031198
1.48135 0.67874 14.93905 0.003034 0.027913 0.010195
0.12807 1.41329 7.87155 -0.046024 0.026333 -0.042719
8.74310 2.23423 15.42480 -0.043200 0.041917 0.016576
0.48642 5.07362 2.56712 -0.006126 -0.013222 0.013178
0.68239 5.13945 10.10047 -0.285515 0.177105 -0.485450
2.99592 7.23511 6.28094 -0.014919 0.055538 -0.020608
3.68557 6.70505 13.19992 -0.011173 -0.206492 0.171382
1.60715 7.43449 2.49554 0.004903 -0.001768 0.012068
1.39514 7.58721 9.65202 -0.034624 0.123250 0.026243
4.10124 9.67208 6.28252 0.019958 -0.033367 0.010002
3.66778 9.20508 13.85377 0.023366 -0.023320 -0.032067
4.63566 7.89038 4.34491 0.020502 0.003293 0.017159
4.27747 8.48321 11.32740 0.233691 0.069128 -0.159403
2.26703 9.11407 4.49902 -0.024028 0.025218 0.019032
1.81358 8.41482 12.16988 0.033005 0.001155 0.023360
2.69151 5.62938 8.39388 0.069725 0.022179 -0.083494
0.27148 6.26216 7.65740 -0.020023 0.063477 -0.091383
8.97125 5.22973 15.90821 -0.010295 -0.075958 0.160506
5.42859 9.62889 2.44543 0.010733 -0.009979 0.002428
5.59987 0.78541 10.34024 0.081922 -0.044083 0.240728
7.95691 1.90265 6.00586 -0.029718 0.031258 0.026236
7.64628 1.95302 13.02864 0.020177 0.021702 -0.028777
6.33020 2.31104 2.53359 -0.013816 0.022406 -0.001861
6.41125 3.16724 9.60722 0.087733 -0.056380 0.184847
8.55761 4.33848 6.64003 -0.015040 -0.093655 -0.045592
8.99333 4.16438 13.72653 -0.015474 0.007892 -0.064419
9.49345 3.21236 4.35201 0.056475 -0.029436 -0.011484
9.21417 3.18482 11.40914 1.065534 -0.328177 -1.732627
6.97112 3.95283 4.55476 -0.051426 0.015007 -0.000944
6.87235 4.24164 12.05198 0.020759 0.015806 0.012264
7.38561 0.95345 8.42688 -0.088158 0.024377 0.070899
6.50701 0.96068 15.24537 0.058371 -0.041766 -0.007211
4.94423 1.81539 7.91366 0.072206 0.015188 0.077484
3.83978 1.47808 15.50923 -0.171286 -0.114139 -0.022189
5.39188 4.76836 2.47371 -0.008088 0.001073 -0.022442
5.71996 5.64559 10.25988 -0.178718 0.057626 -0.335383
8.04192 6.78240 5.88734 -0.035557 0.046233 -0.008584
8.16090 6.99104 13.71482 0.028280 0.058173 -0.128119
6.37031 7.17392 2.51569 0.012607 0.013344 0.002179
6.31022 8.09821 9.62411 -0.006983 0.118533 -0.060209
8.65981 9.20799 6.59356 0.009249 -0.031331 0.007086
8.64007 9.52730 13.90751 0.000822 -0.022833 -0.009940
9.59077 8.13619 4.28109 0.068387 -0.025833 0.006177
9.11864 8.07752 11.38299 -0.779964 0.366032 1.721274
7.07350 8.86620 4.48648 -0.060418 0.039424 -0.014819
6.74880 8.82940 12.16193 0.015771 -0.006355 0.007806
7.55532 6.06459 8.42570 -0.016698 -0.009279 -0.014540
6.52323 5.63915 15.25262 0.382984 0.350209 -1.180449
5.06044 6.64361 7.82687 0.004066 0.019950 -0.055687
4.01200 5.81489 15.88852 2.171019 -1.308954 0.694492
5.55356 3.32968 16.21912 -0.217638 -0.109888 -0.145174
5.26684 2.58772 13.63334 0.024164 0.050542 -0.160898
8.06821 7.57807 16.36108 -0.016162 0.013370 0.017341
1.17680 3.57296 15.78627 0.067682 -0.025611 0.018339
1.63879 6.27624 14.71126 0.374345 -0.063971 0.034493
6.32463 5.04236 17.82300 -0.847152 0.475742 0.897033
3.80649 6.55740 18.48480 0.193789 -0.043948 0.107495
0.99677 1.09538 2.51430 0.002848 -0.017117 -0.010930
1.93781 2.90544 1.70088 0.007080 -0.015803 -0.000838
0.92650 5.96792 2.56807 0.009534 0.010156 -0.008313
2.03831 7.68318 1.66149 -0.000183 -0.014761 0.007526
5.76374 0.82128 2.53251 0.002743 -0.016443 -0.025277
6.70644 2.57656 1.67841 0.000419 -0.012512 0.007323
5.76637 5.69054 2.53888 0.013198 0.017413 -0.007257
6.75992 7.42664 1.66255 0.004460 -0.017835 0.009910
5.99044 2.19964 13.09325 0.030977 -0.011146 -0.029742
0.79877 0.12555 14.51128 0.001606 -0.006561 -0.002746
7.47404 8.34148 16.26824 0.003837 0.013205 0.025417
1.45568 2.63526 15.82943 0.019115 0.000956 0.004179
1.21261 5.95520 15.52614 0.004227 0.004149 0.069295
7.25206 5.15752 18.07577 -0.048799 0.217571 -0.401655
4.71530 6.03099 18.88986 -3.357069 1.968697 -3.212371
3.36155 6.79423 17.46577 3.327655 -1.958286 3.523048
-----------------------------------------------------------------------------------
total drift: 0.098078 0.062394 0.021779
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.4308213634 eV
energy without entropy= -844.4424256899 energy(sigma->0) = -844.43468947
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.984 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.475 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.959 0.479 2.061
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.624 0.990 0.520 2.134
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.951 0.476 2.046
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.600 0.897 0.437 1.934
29 0.624 0.960 0.477 2.061
30 0.630 0.987 0.504 2.122
31 0.612 0.919 0.453 1.984
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.979 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 3.002 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.236 2.989 0.006 4.231
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.954 0.006 4.200
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.241
75 1.232 3.005 0.005 4.241
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.243 2.971 0.008 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 3.009 0.007 4.255
93 1.231 3.007 0.005 4.242
94 1.244 2.885 0.005 4.133
95 1.235 3.002 0.005 4.243
96 1.245 2.986 0.010 4.242
97 1.243 2.956 0.011 4.210
98 1.246 2.959 0.011 4.215
99 1.245 2.952 0.011 4.208
100 1.228 2.992 0.009 4.228
101 1.229 2.839 0.005 4.074
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.149 0.006 0.000 0.155
116 0.113 0.003 0.000 0.116
117 0.110 0.003 0.000 0.112
--------------------------------------------------
tot 108.02 239.18 16.09 363.29
total amount of memory used by VASP MPI-rank0 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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): 1055.597
User time (sec): 860.394
System time (sec): 195.203
Elapsed time (sec): 1056.020
Maximum memory used (kb): 944768.
Average memory used (kb): N/A
Minor page faults: 313344
Major page faults: 0
Voluntary context switches: 22978