iterations/neb0_image03_iter13_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 23:32:59
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 1.64
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- 43 1.64 39 1.64 35 1.65 41 1.67
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 0.329 0.591 0.618- 39 1.62 51 1.65 99 1.65 94 1.70
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 88 1.63 59 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- 57 1.62 51 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 0.818 0.656 0.651- 92 1.62 97 1.63 82 1.66 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 1.64 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 0.543 0.214 0.649- 95 1.62 78 1.62 96 1.65 76 1.66
31 0.569 0.511 0.698- 92 1.65 95 1.66 94 1.71 100 1.71
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 0.301 0.187 0.552- 3 1.64 7 1.65
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 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
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 0.230 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 0.687 0.564- 14 1.62 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 0.944 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 0.520- 14 1.63 12 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 0.922 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- 21 1.64 17 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 0.922 0.428 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 0.098 0.651- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.151 0.662- 30 1.62 3 1.64
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 0.837 0.718 0.585- 28 1.64 24 1.66
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 0.692 0.906 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.671 0.579 0.650- 24 1.62 31 1.65
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.421 0.592 0.679- 10 1.70 31 1.71
95 0.568 0.341 0.692- 30 1.62 31 1.66
96 0.541 0.267 0.582- 110 0.98 30 1.65
97 0.828 0.778 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.674- 113 0.98 29 1.62
99 0.170 0.644 0.628- 114 0.98 10 1.65
100 0.651 0.515 0.763- 115 0.99 31 1.71
101 0.395 0.670 0.789- 116 0.98 117 1.01
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 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.123 0.612 0.662- 99 0.98
115 0.750 0.529 0.770- 100 0.99
116 0.478 0.621 0.801- 101 0.98
117 0.363 0.687 0.748- 101 1.01
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.302934530 0.088203410 0.608863120
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344102160 0.346047040 0.536195200
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.328691160 0.591062810 0.617721300
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.344749850 0.839492720 0.539003950
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814074810 0.121255980 0.616733300
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837655260 0.352659150 0.535864040
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.818380530 0.656291380 0.650755460
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840562220 0.855400250 0.544576590
0.965039750 0.386465480 0.650900410
0.543412270 0.214431500 0.648969140
0.569169740 0.510705780 0.698238650
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300549980 0.186547600 0.552131820
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.357964350 0.437124850 0.594781310
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197511920 0.406920610 0.513439700
0.266469850 0.070596270 0.356161400
0.151868530 0.070156660 0.637619270
0.013143400 0.145037230 0.335993460
0.896953140 0.229643690 0.658376480
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.377977500 0.687234520 0.563689570
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.376209560 0.944465590 0.591342770
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.185947970 0.863848440 0.519548330
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.921763050 0.536877110 0.679251290
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784568090 0.200459190 0.556056530
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922369310 0.427617580 0.585817890
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705036970 0.435476580 0.514465240
0.757940430 0.097847130 0.359697430
0.668103190 0.097978360 0.650762500
0.507396410 0.186302410 0.337791170
0.393163920 0.150682280 0.662044210
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.836958260 0.717956280 0.585197130
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886607470 0.977754080 0.593604980
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692320620 0.906269120 0.519155310
0.775356140 0.622372230 0.359647080
0.670617440 0.579276070 0.649649290
0.519321740 0.681792840 0.334086530
0.420536320 0.591866700 0.679287780
0.568185990 0.341245460 0.692414570
0.540838730 0.266531200 0.581967680
0.828248480 0.778180390 0.698505690
0.121122410 0.366474500 0.673720800
0.170082560 0.644022950 0.627854370
0.651217770 0.514602450 0.762705690
0.394926510 0.669718990 0.788711580
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
0.614929770 0.226162840 0.559066040
0.081935210 0.013252780 0.619339440
0.767239660 0.856410890 0.694531780
0.149270900 0.270164200 0.675480800
0.123339950 0.611660060 0.662241300
0.749792730 0.528696490 0.770397900
0.477727460 0.621346520 0.800930690
0.363227860 0.686951740 0.748467470
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
0.30293453 0.08820341 0.60886312
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34410216 0.34604704 0.53619520
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.32869116 0.59106281 0.61772130
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34474985 0.83949272 0.53900395
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81407481 0.12125598 0.61673330
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83765526 0.35265915 0.53586404
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81838053 0.65629138 0.65075546
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84056222 0.85540025 0.54457659
0.96503975 0.38646548 0.65090041
0.54341227 0.21443150 0.64896914
0.56916974 0.51070578 0.69823865
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30054998 0.18654760 0.55213182
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35796435 0.43712485 0.59478131
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19751192 0.40692061 0.51343970
0.26646985 0.07059627 0.35616140
0.15186853 0.07015666 0.63761927
0.01314340 0.14503723 0.33599346
0.89695314 0.22964369 0.65837648
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37797750 0.68723452 0.56368957
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37620956 0.94446559 0.59134277
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18594797 0.86384844 0.51954833
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92176305 0.53687711 0.67925129
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78456809 0.20045919 0.55605653
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92236931 0.42761758 0.58581789
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70503697 0.43547658 0.51446524
0.75794043 0.09784713 0.35969743
0.66810319 0.09797836 0.65076250
0.50739641 0.18630241 0.33779117
0.39316392 0.15068228 0.66204421
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83695826 0.71795628 0.58519713
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88660747 0.97775408 0.59360498
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69232062 0.90626912 0.51915531
0.77535614 0.62237223 0.35964708
0.67061744 0.57927607 0.64964929
0.51932174 0.68179284 0.33408653
0.42053632 0.59186670 0.67928778
0.56818599 0.34124546 0.69241457
0.54083873 0.26653120 0.58196768
0.82824848 0.77818039 0.69850569
0.12112241 0.36647450 0.67372080
0.17008256 0.64402295 0.62785437
0.65121777 0.51460245 0.76270569
0.39492651 0.66971899 0.78871158
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
0.61492977 0.22616284 0.55906604
0.08193521 0.01325278 0.61933944
0.76723966 0.85641089 0.69453178
0.14927090 0.27016420 0.67548080
0.12333995 0.61166006 0.66224130
0.74979273 0.52869649 0.77039790
0.47772746 0.62134652 0.80093069
0.36322786 0.68695174 0.74846747
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.95189100 0.85948225 14.26425034
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35304156 3.37199309 12.56180956
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.20287184 5.75950516 14.47177695
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.35935286 8.18028570 12.62761206
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93260545 1.18155707 14.44863040
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16238090 3.43642361 12.55405125
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.97456177 6.39511322 15.24569068
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19070725 8.33529376 12.75816609
9.40365614 3.76584331 15.24908652
5.29518305 2.08948915 15.20384134
5.54617208 4.97648055 16.35811166
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92865518 1.81777951 12.93516760
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48811917 4.25948442 13.93434620
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92461935 3.96516464 12.02870099
2.59656749 0.68791265 8.34403531
1.47985555 0.68362895 14.93794022
0.12807350 1.41328918 7.87154726
8.74019842 2.23772160 15.42423349
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68313371 6.69663308 13.20593887
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66590634 9.20317494 13.85378919
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81193652 8.41761563 12.17181202
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.98195412 5.23150236 15.91328186
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64508253 1.95333849 13.02711445
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98786171 4.16684254 13.72435407
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87010585 4.24342315 12.05272701
7.38561409 0.95345375 8.42687629
6.51021128 0.95473249 15.24585561
4.94423299 1.81539030 7.91366344
3.83111505 1.46829635 15.51015990
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.15558911 6.99599574 13.70981110
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.63938690 9.52754864 13.90678752
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74619366 8.83097631 12.16260447
7.55531834 6.06459417 8.42569670
6.53471093 5.64465139 15.21977568
5.06043722 6.64360761 7.82687232
4.09784047 5.76733852 15.91413674
5.53658611 3.32520496 16.22166697
5.27010565 2.59716530 13.63415258
8.07071823 7.58283874 16.36436778
1.18025552 3.57104480 15.78371531
1.65733889 6.27556571 14.70917127
6.34567434 5.01445095 17.86842484
3.84829029 6.52595615 18.47768251
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
5.99207246 2.20380309 13.09762028
0.79840291 0.12913933 14.50968621
7.47622876 8.34514176 16.27126829
1.45454342 2.63256642 15.82494803
1.20186394 5.96021136 15.51477726
7.30622029 5.15178778 18.04863547
4.65512924 6.05459932 18.76394791
3.53940850 6.69387758 17.53485638
--------------------------------------------------------------------------------------------------------
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 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4227194E+04 (-0.2385788E+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 = 45894.19372556
-Hartree energ DENC = -76009.62187375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.40755192
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00881335
eigenvalues EBANDS = -1929.85432329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.19381019 eV
energy without entropy = 4227.18499684 energy(sigma->0) = 4227.19087241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4655615E+04 (-0.4558390E+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 = 45894.19372556
-Hartree energ DENC = -76009.62187375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.40755192
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01395358
eigenvalues EBANDS = -6585.47462247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.42134876 eV
energy without entropy = -428.43530234 energy(sigma->0) = -428.42599995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138503E+03 (-0.5115948E+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 = 45894.19372556
-Hartree energ DENC = -76009.62187375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.40755192
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01304356
eigenvalues EBANDS = -7099.32405861
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.27169492 eV
energy without entropy = -942.28473848 energy(sigma->0) = -942.27604278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1233769E+02 (-0.1229126E+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 = 45894.19372556
-Hartree energ DENC = -76009.62187375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.40755192
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01307499
eigenvalues EBANDS = -7111.66177865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.60938353 eV
energy without entropy = -954.62245851 energy(sigma->0) = -954.61374186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4009042E+00 (-0.4003592E+00)
number of electron 559.9999612 magnetization
augmentation part 51.8957643 magnetization
Broyden mixing:
rms(total) = 0.81108E+01 rms(broyden)= 0.81052E+01
rms(prec ) = 0.84235E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45894.19372556
-Hartree energ DENC = -76009.62187375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.40755192
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01303701
eigenvalues EBANDS = -7112.06264487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.01028773 eV
energy without entropy = -955.02332473 energy(sigma->0) = -955.01463340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1082563E+03 (-0.4721397E+02)
number of electron 559.9999680 magnetization
augmentation part 42.2342194 magnetization
Broyden mixing:
rms(total) = 0.37544E+01 rms(broyden)= 0.37521E+01
rms(prec ) = 0.37871E+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 = 45894.19372556
-Hartree energ DENC = -77316.11295055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.34733658
PAW double counting = 45813.46585426 -45416.82713549
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5757.54961577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75401850 eV
energy without entropy = -846.76561442 energy(sigma->0) = -846.75788381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4490471E+00 (-0.1446294E+01)
number of electron 559.9999684 magnetization
augmentation part 41.5604366 magnetization
Broyden mixing:
rms(total) = 0.14604E+01 rms(broyden)= 0.14602E+01
rms(prec ) = 0.14884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.2760 1.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45894.19372556
-Hartree energ DENC = -77522.75725029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.33071688
PAW double counting = 65294.65824843 -64897.66964748
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5561.78953139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30497142 eV
energy without entropy = -846.31656729 energy(sigma->0) = -846.30883671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3248011E+00 (-0.9731413E-01)
number of electron 559.9999682 magnetization
augmentation part 41.7727784 magnetization
Broyden mixing:
rms(total) = 0.59602E+00 rms(broyden)= 0.59600E+00
rms(prec ) = 0.61327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
1.0852 1.0852 2.4989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45894.19372556
-Hartree energ DENC = -77619.92978426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.24792036
PAW double counting = 75224.77476041 -74827.84509754
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5468.15046172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98017033 eV
energy without entropy = -845.99176621 energy(sigma->0) = -845.98403563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3922876E-01 (-0.4201696E-01)
number of electron 559.9999683 magnetization
augmentation part 41.6970220 magnetization
Broyden mixing:
rms(total) = 0.86002E-01 rms(broyden)= 0.85958E-01
rms(prec ) = 0.96381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4870
2.5225 1.3619 1.0318 1.0318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45894.19372556
-Hartree energ DENC = -77745.09139743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.13656418
PAW double counting = 83029.42790244 -82633.07778187
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5348.25872131
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94094158 eV
energy without entropy = -845.95253745 energy(sigma->0) = -845.94480687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.6094082E-02 (-0.6668229E-02)
number of electron 559.9999683 magnetization
augmentation part 41.6575565 magnetization
Broyden mixing:
rms(total) = 0.59840E-01 rms(broyden)= 0.59813E-01
rms(prec ) = 0.68014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3820
2.5581 1.6217 1.0165 1.0165 0.6971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45894.19372556
-Hartree energ DENC = -77767.98598687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.67227864
PAW double counting = 82632.38631424 -82236.00269794
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5325.93943614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94703566 eV
energy without entropy = -845.95863153 energy(sigma->0) = -845.95090095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.4191467E-03 (-0.6374634E-03)
number of electron 559.9999683 magnetization
augmentation part 41.6694118 magnetization
Broyden mixing:
rms(total) = 0.32971E-01 rms(broyden)= 0.32968E-01
rms(prec ) = 0.41842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
2.5125 2.2735 1.0206 1.0206 1.0178 1.0178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45894.19372556
-Hartree energ DENC = -77779.74657834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.79399854
PAW double counting = 82411.15641608 -82014.69158044
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5314.38136478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94661651 eV
energy without entropy = -845.95821239 energy(sigma->0) = -845.95048180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.5974180E-03 (-0.6606401E-03)
number of electron 559.9999683 magnetization
augmentation part 41.6700844 magnetization
Broyden mixing:
rms(total) = 0.11312E-01 rms(broyden)= 0.11300E-01
rms(prec ) = 0.20548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
2.9583 2.5153 1.1479 1.1479 0.9172 0.9292 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45894.19372556
-Hartree energ DENC = -77797.56890986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94072110
PAW double counting = 82075.49108629 -81678.95725586
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5296.77534803
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94721393 eV
energy without entropy = -845.95880981 energy(sigma->0) = -845.95107922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2483044E-02 (-0.4147208E-03)
number of electron 559.9999683 magnetization
augmentation part 41.6746376 magnetization
Broyden mixing:
rms(total) = 0.13057E-01 rms(broyden)= 0.13052E-01
rms(prec ) = 0.17288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
3.1023 2.5426 1.1355 1.1355 1.1563 1.1563 0.8845 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45894.19372556
-Hartree energ DENC = -77810.71980177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01727494
PAW double counting = 81982.93422358 -81586.35627016
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5283.74761598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94969697 eV
energy without entropy = -845.96129285 energy(sigma->0) = -845.95356227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3428046E-02 (-0.2499060E-03)
number of electron 559.9999683 magnetization
augmentation part 41.6733971 magnetization
Broyden mixing:
rms(total) = 0.90180E-02 rms(broyden)= 0.90101E-02
rms(prec ) = 0.12006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6119
3.4701 2.3628 2.3628 1.1697 1.1697 0.9102 1.0289 1.0165 1.0165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45894.19372556
-Hartree energ DENC = -77818.42280888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04618599
PAW double counting = 82030.72408151 -81634.14818996
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5276.07488610
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95312502 eV
energy without entropy = -845.96472090 energy(sigma->0) = -845.95699031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4734146E-02 (-0.1309261E-03)
number of electron 559.9999683 magnetization
augmentation part 41.6717738 magnetization
Broyden mixing:
rms(total) = 0.41369E-02 rms(broyden)= 0.41308E-02
rms(prec ) = 0.56636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7229
4.8623 2.7790 2.4780 1.0778 1.0778 1.0971 1.0971 0.8852 0.9372 0.9372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45894.19372556
-Hartree energ DENC = -77828.02968751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08316585
PAW double counting = 82129.64706855 -81733.07762684
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5266.50327165
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95785917 eV
energy without entropy = -845.96945505 energy(sigma->0) = -845.96172446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1898406E-02 (-0.3956790E-04)
number of electron 559.9999683 magnetization
augmentation part 41.6705989 magnetization
Broyden mixing:
rms(total) = 0.37052E-02 rms(broyden)= 0.37040E-02
rms(prec ) = 0.43377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7074
5.3004 2.8064 2.4655 1.0214 1.0214 1.2159 1.0218 1.0218 1.1134 0.9395
0.8540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45894.19372556
-Hartree energ DENC = -77832.01879743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08842013
PAW double counting = 82137.19424858 -81740.62842619
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5262.51769509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95975757 eV
energy without entropy = -845.97135345 energy(sigma->0) = -845.96362286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.8998803E-03 (-0.2131223E-04)
number of electron 559.9999683 magnetization
augmentation part 41.6708573 magnetization
Broyden mixing:
rms(total) = 0.25917E-02 rms(broyden)= 0.25900E-02
rms(prec ) = 0.30612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7169
5.6243 2.8012 2.4539 1.3490 1.3490 1.1717 1.0562 1.0562 0.8899 0.8899
0.9805 0.9805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45894.19372556
-Hartree energ DENC = -77832.97976036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08412997
PAW double counting = 82123.28740954 -81726.72183326
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5261.55309577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96065745 eV
energy without entropy = -845.97225333 energy(sigma->0) = -845.96452275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.7295269E-03 (-0.3080447E-05)
number of electron 559.9999683 magnetization
augmentation part 41.6710990 magnetization
Broyden mixing:
rms(total) = 0.12331E-02 rms(broyden)= 0.12327E-02
rms(prec ) = 0.16223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8691
6.9540 3.2298 2.5256 2.4548 0.9577 0.9577 1.1582 1.1582 1.0539 1.0539
0.8643 0.9650 0.9650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45894.19372556
-Hartree energ DENC = -77833.70431210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08120986
PAW double counting = 82113.28333834 -81716.71860583
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5260.82550969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96138698 eV
energy without entropy = -845.97298286 energy(sigma->0) = -845.96525227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5571125E-03 (-0.3929135E-05)
number of electron 559.9999683 magnetization
augmentation part 41.6713383 magnetization
Broyden mixing:
rms(total) = 0.69453E-03 rms(broyden)= 0.69383E-03
rms(prec ) = 0.84148E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8615
7.1561 3.3421 2.5772 2.4816 1.2811 1.2811 0.9732 0.9732 1.0307 1.0307
0.8838 0.8838 1.0832 1.0832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45894.19372556
-Hartree energ DENC = -77834.42325531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07841076
PAW double counting = 82107.24792498 -81710.68415524
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5260.10336171
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96194409 eV
energy without entropy = -845.97353997 energy(sigma->0) = -845.96580938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.1041784E-03 (-0.3307363E-05)
number of electron 559.9999683 magnetization
augmentation part 41.6711441 magnetization
Broyden mixing:
rms(total) = 0.69270E-03 rms(broyden)= 0.69153E-03
rms(prec ) = 0.76622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8113
7.3702 3.4596 2.7693 2.4722 1.2161 1.2161 0.9700 0.9700 1.1306 1.1306
0.9387 0.9387 0.9364 0.8255 0.8255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45894.19372556
-Hartree energ DENC = -77834.52397685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08072596
PAW double counting = 82108.60745786 -81712.04305475
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5260.00569291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96204827 eV
energy without entropy = -845.97364415 energy(sigma->0) = -845.96591356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3300820E-04 (-0.3523192E-06)
number of electron 559.9999683 magnetization
augmentation part 41.6712929 magnetization
Broyden mixing:
rms(total) = 0.57799E-03 rms(broyden)= 0.57795E-03
rms(prec ) = 0.62638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7923
7.3493 3.5571 2.7598 2.4357 1.3204 1.3204 1.3302 1.0386 1.0386 0.8745
0.9343 0.9343 0.9874 0.9874 0.9044 0.9044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45894.19372556
-Hartree energ DENC = -77834.54953077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08016594
PAW double counting = 82107.69990151 -81711.13469924
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5259.98041115
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96208128 eV
energy without entropy = -845.97367716 energy(sigma->0) = -845.96594657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2089673E-04 (-0.1798649E-06)
number of electron 559.9999683 magnetization
augmentation part 41.6712979 magnetization
Broyden mixing:
rms(total) = 0.28162E-03 rms(broyden)= 0.28151E-03
rms(prec ) = 0.32145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9051
7.8427 4.6721 2.9277 2.5050 2.2076 0.9896 0.9896 0.9801 0.9801 1.2512
1.2512 1.0087 1.0087 1.0724 0.9672 0.8668 0.8668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45894.19372556
-Hartree energ DENC = -77834.56822501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08078398
PAW double counting = 82109.46604113 -81712.90050684
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5259.96268787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96210217 eV
energy without entropy = -845.97369806 energy(sigma->0) = -845.96596747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1618383E-04 (-0.1856430E-06)
number of electron 559.9999683 magnetization
augmentation part 41.6712664 magnetization
Broyden mixing:
rms(total) = 0.94307E-04 rms(broyden)= 0.94073E-04
rms(prec ) = 0.11660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8828
8.0382 4.6668 2.8881 2.5061 2.2893 1.0113 1.0113 0.9800 0.9800 1.2650
1.2650 1.2144 1.0618 1.0618 0.9914 0.8982 0.8982 0.8632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45894.19372556
-Hartree energ DENC = -77834.62971738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08159140
PAW double counting = 82109.95086109 -81713.38492647
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5259.90241942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96211836 eV
energy without entropy = -845.97371424 energy(sigma->0) = -845.96598365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1821623E-05 (-0.6729405E-07)
number of electron 559.9999683 magnetization
augmentation part 41.6712664 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45894.19372556
-Hartree energ DENC = -77834.64998504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08170062
PAW double counting = 82110.23857855 -81713.67274210
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5259.88216463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96212018 eV
energy without entropy = -845.97371606 energy(sigma->0) = -845.96598547
--------------------------------------------------------------------------------------------------------
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 -90.2906 2 -90.2911 3 -90.2311 4 -89.9581 5 -90.0494
6 -90.2188 7 -90.3937 8 -90.1743 9 -90.2345 10 -90.3166
11 -89.9308 12 -90.4104 13 -90.2064 14 -90.3186 15 -90.4376
16 -90.2709 17 -91.1556 18 -89.9719 19 -90.3689 20 -90.1897
21 -90.4273 22 -90.2256 23 -90.1648 24 -90.5642 25 -89.9510
26 -90.5537 27 -90.1840 28 -91.1607 29 -90.7651 30 -90.5702
31 -90.9409 32 -75.4484 33 -76.2858 34 -76.1461 35 -76.0166
36 -76.4627 37 -76.1074 38 -76.1389 39 -75.8524 40 -76.0619
41 -76.2299 42 -76.0706 43 -75.7334 44 -76.1836 45 -76.3131
46 -76.1831 47 -76.7041 48 -75.4771 49 -75.9668 50 -76.0985
51 -76.1264 52 -76.4316 53 -76.2051 54 -76.1541 55 -76.2322
56 -76.0499 57 -76.3218 58 -76.0506 59 -76.3669 60 -76.1116
61 -76.0653 62 -76.4768 63 -75.4774 64 -76.4859 65 -76.1275
66 -76.8932 67 -76.5137 68 -76.4090 69 -76.1113 70 -76.5587
71 -76.0726 72 -76.3382 73 -76.0565 74 -76.5104 75 -76.2579
76 -76.7737 77 -76.2772 78 -76.3750 79 -75.5034 80 -76.0887
81 -76.0843 82 -76.4717 83 -76.4979 84 -76.2238 85 -76.1536
86 -76.9029 87 -76.0490 88 -76.4992 89 -76.0390 90 -76.4548
91 -76.1664 92 -76.1013 93 -76.1778 94 -76.2565 95 -76.4012
96 -76.4865 97 -76.2739 98 -76.3491 99 -76.1300 100 -76.0179
101 -74.7323 102 -38.9362 103 -40.6740 104 -38.9727 105 -40.6293
106 -38.9495 107 -40.7196 108 -38.9790 109 -40.7017 110 -40.4474
111 -40.3195 112 -40.5462 113 -40.2350 114 -40.1427 115 -40.2352
116 -39.0335 117 -38.7162
E-fermi : -1.3311 XC(G=0): -6.1512 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.8212 2.00000
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258 -3.0731 2.00000
259 -3.0509 2.00000
260 -3.0391 2.00000
261 -3.0244 2.00000
262 -3.0081 2.00000
263 -2.9762 2.00000
264 -2.9701 2.00000
265 -2.9480 2.00000
266 -2.9316 2.00000
267 -2.8629 2.00000
268 -2.8485 2.00000
269 -2.8308 2.00000
270 -2.7943 2.00000
271 -2.7290 2.00000
272 -2.6937 2.00000
273 -2.6857 2.00000
274 -2.6517 2.00000
275 -2.5676 2.00000
276 -2.5062 2.00000
277 -2.4704 2.00000
278 -2.4304 2.00000
279 -2.2364 2.00000
280 -1.4996 2.00031
281 2.5035 -0.00000
282 3.1230 -0.00000
283 3.4821 -0.00000
284 3.7588 -0.00000
285 4.3731 0.00000
286 4.4485 0.00000
287 4.4786 0.00000
288 4.5257 0.00000
289 4.6021 0.00000
290 4.7052 0.00000
291 4.7964 0.00000
292 4.8759 0.00000
293 5.1607 0.00000
294 5.2010 0.00000
295 5.2382 0.00000
296 5.2999 0.00000
297 5.3562 0.00000
298 5.3792 0.00000
299 5.4013 0.00000
300 5.4695 0.00000
301 5.5738 0.00000
302 5.6439 0.00000
303 5.6943 0.00000
304 5.7730 0.00000
305 5.8048 0.00000
306 5.8655 0.00000
307 5.9318 0.00000
308 5.9970 0.00000
309 6.0500 0.00000
310 6.0891 0.00000
311 6.1928 0.00000
312 6.2246 0.00000
313 6.2507 0.00000
314 6.2562 0.00000
315 6.3072 0.00000
316 6.3431 0.00000
317 6.3683 0.00000
318 6.3979 0.00000
319 6.4045 0.00000
320 6.4192 0.00000
321 6.5399 0.00000
322 6.5513 0.00000
323 6.5685 0.00000
324 6.6080 0.00000
325 6.6465 0.00000
326 6.6531 0.00000
327 6.6851 0.00000
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331 6.8169 0.00000
332 6.8298 0.00000
333 6.8737 0.00000
334 6.8792 0.00000
335 6.8960 0.00000
336 6.9384 0.00000
337 6.9560 0.00000
338 6.9814 0.00000
339 7.0256 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9050 2.00000
3 -21.7810 2.00000
4 -21.6810 2.00000
5 -21.5886 2.00000
6 -21.5661 2.00000
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338 7.0133 0.00000
339 7.0407 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
19.208 26.804 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.804 37.408 -0.003 -0.001 -0.001 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.001 -0.001 -0.000 4.283 -0.000 -0.000 7.987 -0.000
-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.987
-0.003 -0.005 7.988 -0.000 0.000 14.907 -0.001 0.000
-0.001 -0.001 -0.000 7.987 -0.000 -0.001 14.906 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.014 0.077 -0.082 -0.007 -0.034
-7.078 3.882 -0.118 -0.009 -0.043 0.047 0.004 0.020
0.200 -0.118 5.980 0.059 -0.119 -1.969 -0.015 0.046
0.014 -0.009 0.059 6.441 0.022 -0.015 -2.147 -0.009
0.077 -0.043 -0.119 0.022 5.977 0.046 -0.009 -1.965
-0.082 0.047 -1.969 -0.015 0.046 0.668 0.005 -0.018
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-0.034 0.020 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 57519.20047 57502.05859-69127.25392 -66.67697 362.54865 -124.01051
Hartree 67472.86586 67204.88410-56843.04218 10.00565 422.45849 -97.64807
E(xc) -2610.08244 -2608.61108 -2610.02500 0.60356 -0.22648 -0.20778
Local ************************118066.36601 63.59287 -809.30593 196.57662
n-local -800.33613 -795.28797 -783.22405 -10.92053 -5.34643 0.65260
augment 335.50757 332.10351 330.06609 0.89718 2.10452 1.42109
Kinetic 10525.79179 10473.77769 10437.90128 12.93665 32.58520 16.92019
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.1083723 -26.0865049 -45.6145747 10.4384007 4.8180070 -6.2958532
in kB -16.6436119 -18.7885870 -32.8535159 7.5181708 3.4701292 -4.5345356
external PRESSURE = -22.7619049 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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0.861E+02 -.150E+03 -.703E+03 -.992E+02 0.172E+03 0.676E+03 0.137E+02 -.226E+02 0.280E+02 0.548E-04 0.315E-03 0.104E-02
-.401E+02 0.499E+01 -.911E+03 0.174E+02 -.132E+02 0.931E+03 0.215E+02 0.887E+01 -.210E+02 -.208E-03 0.124E-03 0.622E-03
0.101E+03 -.105E+03 -.726E+03 -.125E+03 0.120E+03 0.752E+03 0.227E+02 -.136E+02 -.263E+02 -.578E-03 0.348E-03 0.688E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.109E-04 -.225E-04 -.223E-06
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.209E-04 -.509E-04 -.656E-05
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.200E-04 0.867E-05 0.246E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.982E-05 0.421E-04 -.635E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.473E-06 -.220E-04 0.209E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.177E-05 -.575E-04 0.225E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.208E-04 -.457E-05 0.517E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.740E-05 0.484E-04 -.113E-04
-.327E+02 0.388E+02 -.272E+02 0.385E+02 -.419E+02 0.226E+02 -.570E+01 0.306E+01 0.448E+01 -.333E-04 -.161E-04 0.654E-04
0.457E+02 0.543E+02 -.960E+02 -.515E+02 -.589E+02 0.926E+02 0.579E+01 0.462E+01 0.337E+01 0.471E-05 -.472E-04 0.680E-04
0.478E+02 -.756E+02 -.145E+03 -.528E+02 0.823E+02 0.145E+03 0.501E+01 -.662E+01 0.537E+00 -.341E-04 -.423E-04 0.880E-04
-.255E+02 0.750E+02 -.162E+03 0.279E+02 -.828E+02 0.163E+03 -.247E+01 0.778E+01 -.465E+00 0.197E-04 -.242E-04 0.181E-03
0.286E+02 -.359E+01 -.201E+03 -.325E+02 0.113E+01 0.207E+03 0.398E+01 0.251E+01 -.667E+01 0.343E-05 0.379E-04 0.217E-03
-.876E+02 -.101E+02 -.159E+03 0.943E+02 0.113E+02 0.160E+03 -.758E+01 -.100E+01 -.172E+01 -.187E-04 0.308E-04 0.532E-04
-.514E+02 0.241E+02 -.143E+03 0.578E+02 -.277E+02 0.145E+03 -.656E+01 0.380E+01 -.291E+01 -.793E-04 0.296E-04 0.525E-04
0.434E+02 -.403E+02 -.724E+02 -.444E+02 0.407E+02 0.670E+02 0.264E+01 -.143E+01 0.669E+01 -.495E-04 0.465E-04 0.142E-03
-----------------------------------------------------------------------------------------------
-.126E+03 -.460E+02 0.882E+02 0.234E-12 0.504E-12 0.155E-11 0.127E+03 0.461E+02 -.883E+02 -.760E-03 0.245E-03 0.242E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.004114 0.067417 0.074657
3.63426 1.19171 7.19257 -0.078277 -0.054083 -0.066855
2.95189 0.85948 14.26425 -0.077421 -0.054063 -0.114047
0.97123 3.85722 3.50329 -0.013055 -0.029135 -0.014323
0.90298 3.70573 10.83359 -0.171859 0.492975 -0.638997
3.41744 3.59745 5.35298 -0.004450 0.008841 -0.070681
3.35304 3.37199 12.56181 0.084755 0.079498 0.133770
1.24822 6.13428 8.94548 -0.107040 -0.230169 0.230729
3.69168 6.06675 7.18110 -0.032785 0.006398 0.045010
3.20287 5.75951 14.47178 0.405037 -0.147165 0.190869
1.09875 8.71490 3.43082 -0.004161 -0.010305 -0.029301
0.85291 8.51974 10.85694 0.262574 -0.135078 -0.086104
3.49687 8.47842 5.34982 -0.013046 -0.033565 -0.075615
3.35935 8.18029 12.62761 0.110421 -0.203687 0.071520
6.08082 1.67149 9.05690 0.023323 -0.045656 -0.208802
8.46497 0.94761 7.21716 0.074612 -0.025093 -0.099855
7.93261 1.18156 14.44863 0.067618 0.005132 -0.051049
5.80672 3.57953 3.47663 0.043438 -0.017722 -0.002621
5.83939 4.12208 10.79654 -0.271454 0.856802 -0.196102
8.24510 3.37049 5.37307 0.016740 0.057159 -0.073300
8.16238 3.43642 12.55405 0.000908 0.010251 -0.015201
6.15272 6.59847 9.01979 -0.060302 -0.082420 0.124665
8.52731 5.87548 7.14392 0.060214 0.017100 0.030853
7.97456 6.39511 15.24569 -0.192002 -0.118062 -0.084575
5.87792 8.45681 3.45466 0.041361 -0.005172 0.007192
5.74215 8.99612 10.84903 0.353771 -0.646929 0.563807
8.34349 8.26946 5.30158 -0.001216 0.010478 -0.096029
8.19071 8.33529 12.75817 0.034820 0.021044 -0.018566
9.40366 3.76584 15.24909 -0.005053 0.000916 0.021115
5.29518 2.08949 15.20384 -0.022907 0.351592 0.181624
5.54617 4.97648 16.35811 1.060995 -0.017839 -0.024540
0.68906 0.15158 2.41805 -0.011078 -0.016319 0.016507
0.78567 0.28331 10.26951 -0.111571 0.011013 -0.073276
2.92915 2.34931 6.28508 0.004759 0.010633 0.029749
2.92866 1.81778 12.93517 -0.012782 -0.055383 -0.013984
1.49618 2.62137 2.51760 0.005198 0.037430 0.006979
1.51343 2.69829 9.71899 -0.019686 -0.161097 -0.073828
4.06631 4.77389 6.27283 0.020076 -0.072956 -0.013785
3.48812 4.25948 13.93435 0.004507 -0.097902 -0.003029
4.52441 3.01355 4.30959 0.034332 -0.021265 0.007138
4.36128 3.65678 11.25752 -0.531047 -0.687033 1.217031
2.16173 4.24702 4.55125 -0.043331 0.021494 0.013924
1.92462 3.96516 12.02870 0.022701 0.011629 0.001890
2.59657 0.68791 8.34404 0.028555 -0.004516 -0.020014
1.47986 0.68363 14.93794 -0.073143 -0.016507 -0.009107
0.12807 1.41329 7.87155 -0.037660 0.027989 -0.031132
8.74020 2.23772 15.42423 -0.002559 0.027537 0.008975
0.48642 5.07362 2.56712 -0.005099 -0.014660 0.019466
0.68239 5.13945 10.10047 -0.273332 0.171072 -0.473845
2.99592 7.23511 6.28094 -0.015536 0.051173 -0.011415
3.68313 6.69663 13.20594 0.074987 0.127406 0.266204
1.60715 7.43449 2.49554 0.004530 0.000290 0.017137
1.39514 7.58721 9.65202 -0.023682 0.133146 0.049869
4.10124 9.67208 6.28252 0.019371 -0.029127 0.018954
3.66591 9.20317 13.85379 0.003354 0.011132 0.002431
4.63566 7.89038 4.34491 0.015372 0.003297 0.026637
4.27747 8.48321 11.32740 0.162168 0.027022 -0.118644
2.26703 9.11407 4.49902 -0.020127 0.024920 0.027552
1.81194 8.41762 12.17181 0.032887 -0.022716 0.015955
2.69151 5.62938 8.39388 0.064007 0.022296 -0.071907
0.27148 6.26216 7.65740 -0.011979 0.065031 -0.079463
8.98195 5.23150 15.91328 0.112539 -0.024426 0.092351
5.42859 9.62889 2.44543 0.010226 -0.011973 0.009173
5.59987 0.78541 10.34024 0.069583 -0.047566 0.238700
7.95691 1.90265 6.00586 -0.028365 0.027250 0.034653
7.64508 1.95334 13.02711 0.026909 -0.026843 0.017692
6.33020 2.31104 2.53359 -0.014802 0.024089 0.005514
6.41125 3.16724 9.60722 0.080512 -0.056030 0.188924
8.55761 4.33848 6.64003 -0.013285 -0.089419 -0.037232
8.98786 4.16684 13.72435 0.065330 0.020723 0.005380
9.49345 3.21236 4.35201 0.053013 -0.030477 -0.003185
9.21417 3.18482 11.40914 1.073359 -0.327784 -1.741112
6.97112 3.95283 4.55476 -0.046349 0.014433 0.008970
6.87011 4.24342 12.05273 0.032529 -0.008037 -0.025827
7.38561 0.95345 8.42688 -0.090233 0.025457 0.076746
6.51021 0.95473 15.24586 -0.007693 -0.126917 -0.017635
4.94423 1.81539 7.91366 0.072933 0.015991 0.083407
3.83112 1.46830 15.51016 -0.020343 -0.110263 -0.002124
5.39188 4.76836 2.47371 -0.008529 -0.001221 -0.013334
5.71996 5.64559 10.25988 -0.191123 0.059842 -0.340883
8.04192 6.78240 5.88734 -0.034105 0.042735 -0.000545
8.15559 6.99600 13.70981 0.184627 0.034353 -0.031632
6.37031 7.17392 2.51569 0.011600 0.016951 0.009836
6.31022 8.09821 9.62411 -0.014829 0.121653 -0.053324
8.65981 9.20799 6.59356 0.010667 -0.027140 0.015685
8.63939 9.52755 13.90679 0.014258 0.060166 0.009892
9.59077 8.13619 4.28109 0.065070 -0.026608 0.014107
9.11864 8.07752 11.38299 -0.750869 0.387845 1.678475
7.07350 8.86620 4.48648 -0.055775 0.039288 -0.005625
6.74619 8.83098 12.16260 0.019742 0.003761 -0.015463
7.55532 6.06459 8.42570 -0.018426 -0.008015 -0.009303
6.53471 5.64465 15.21978 -0.401252 -0.187633 0.063878
5.06044 6.64361 7.82687 0.004613 0.021123 -0.050130
4.09784 5.76734 15.91414 0.477184 -0.607110 0.016066
5.53659 3.32520 16.22167 -0.327276 0.413249 -0.301916
5.27011 2.59717 13.63415 -0.047449 -0.074133 -0.069894
8.07072 7.58284 16.36437 0.080566 0.037202 0.055264
1.18026 3.57104 15.78372 -0.004529 0.016515 -0.029946
1.65734 6.27557 14.70917 0.581514 -0.130419 0.458895
6.34567 5.01445 17.86842 -1.171677 0.614553 -0.540902
3.84829 6.52596 18.47768 -1.546510 0.967260 0.534408
0.99677 1.09538 2.51430 0.002767 -0.016242 -0.012346
1.93781 2.90544 1.70088 0.007088 -0.015693 -0.002948
0.92650 5.96792 2.56807 0.009261 0.009969 -0.009795
2.03831 7.68318 1.66149 -0.000141 -0.015134 0.006309
5.76374 0.82128 2.53251 0.003165 -0.014994 -0.027066
6.70644 2.57656 1.67841 0.000179 -0.012023 0.003452
5.76637 5.69054 2.53888 0.013436 0.017432 -0.009787
6.75992 7.42664 1.66255 0.004251 -0.019005 0.006170
5.99207 2.20380 13.09762 0.053568 -0.020300 -0.093082
0.79840 0.12914 14.50969 -0.021471 0.002275 0.004345
7.47623 8.34514 16.27127 -0.002059 0.022654 0.007974
1.45454 2.63257 15.82495 0.026626 -0.033062 0.006920
1.20186 5.96021 15.51478 0.033662 0.038306 -0.023971
7.30622 5.15179 18.04864 -0.865014 0.161567 -0.678727
4.65513 6.05460 18.76395 -0.088853 0.142660 -1.341497
3.53941 6.69388 17.53486 1.676314 -1.005323 1.373832
-----------------------------------------------------------------------------------
total drift: 0.098645 0.058364 0.009980
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9621201798 eV
energy without entropy= -845.9737160608 energy(sigma->0) = -845.96598547
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.987 0.503 2.122
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 0.605 0.926 0.472 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.942 0.466 2.027
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.623 0.985 0.515 2.124
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 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 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.948 0.473 2.041
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.623 0.957 0.475 2.055
30 0.629 0.981 0.497 2.107
31 0.602 0.883 0.418 1.903
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.236 2.982 0.006 4.224
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.953 0.006 4.199
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 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 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.957 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.244 2.972 0.008 4.224
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 2.983 0.006 4.228
93 1.231 3.007 0.005 4.242
94 1.237 2.932 0.005 4.173
95 1.235 2.980 0.005 4.220
96 1.245 2.984 0.010 4.240
97 1.243 2.957 0.011 4.211
98 1.245 2.958 0.011 4.214
99 1.247 2.947 0.011 4.204
100 1.230 2.943 0.008 4.181
101 1.228 2.956 0.011 4.194
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 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.144 0.005 0.000 0.150
116 0.148 0.006 0.000 0.155
117 0.140 0.005 0.000 0.145
--------------------------------------------------
tot 108.06 239.17 16.04 363.26
total amount of memory used by VASP MPI-rank0 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. 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): 1085.890
User time (sec): 895.682
System time (sec): 190.208
Elapsed time (sec): 1086.701
Maximum memory used (kb): 943880.
Average memory used (kb): N/A
Minor page faults: 325113
Major page faults: 0
Voluntary context switches: 24374