./iterations/neb0_image03_iter3_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 20:11:37
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 0.345 0.346 0.536- 39 1.63 43 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 0.325 0.591 0.616- 39 1.62 99 1.64 51 1.64 94 1.65
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- 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 0.655 0.651- 92 1.62 97 1.64 82 1.66 62 1.67
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 0.217 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.582 0.506 0.700- 100 1.53 92 1.60 95 1.60 94 1.98
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 1.65
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 0.359 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 1.67
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 0.229 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 0.564- 14 1.61 10 1.64
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 0.863 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 0.920 0.537 0.679- 29 1.66 24 1.67
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 0.923 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 1.66
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 0.693 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 1.60 24 1.62
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.409 0.597 0.678- 10 1.65 31 1.98
95 0.570 0.343 0.692- 31 1.60 30 1.61
96 0.540 0.265 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 1.64
100 0.649 0.518 0.759- 115 0.92 31 1.53
101 0.398 0.669 0.791- 116 0.97
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 0.271 0.676- 98 0.98
114 0.125 0.611 0.663- 99 0.97
115 0.739 0.529 0.771- 100 0.92
116 0.478 0.623 0.806- 101 0.97
117 0.340 0.700 0.744-
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
0.303148520 0.088173990 0.608824390
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344555660 0.345913150 0.536361690
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.325486140 0.591203060 0.616463020
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345143340 0.839189100 0.539045300
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814124680 0.121092950 0.616703710
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837953330 0.352663340 0.535956000
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.816550640 0.655418780 0.650608590
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840752020 0.855128350 0.544654730
0.964824610 0.386305380 0.651130300
0.543992680 0.216930390 0.649240040
0.581756660 0.505664870 0.700340550
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.299800870 0.186553530 0.552188370
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358521910 0.436792430 0.594670270
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197963590 0.406977530 0.513335790
0.266469850 0.070596270 0.356161400
0.152102680 0.069529090 0.637663800
0.013143400 0.145037230 0.335993460
0.897334620 0.229175770 0.658381000
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.378342830 0.688015710 0.563563020
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.376480920 0.944641340 0.591331460
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186275830 0.863454240 0.519473990
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.920397030 0.536662470 0.678946830
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784727180 0.200434690 0.556119400
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.923121020 0.427328140 0.585921220
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705343170 0.435245180 0.514420950
0.757940430 0.097847130 0.359697430
0.667732120 0.098621670 0.650702380
0.507396410 0.186302410 0.337791170
0.394027660 0.151756540 0.661951660
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.837753630 0.717398880 0.585411350
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886710860 0.977677130 0.593625020
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692663550 0.906060680 0.519114980
0.775356140 0.622372230 0.359647080
0.669012270 0.578589210 0.651301730
0.519321740 0.681792840 0.334086530
0.409490390 0.597498850 0.677597950
0.570260950 0.343068710 0.692286600
0.540407190 0.265270390 0.581854030
0.827938380 0.777607320 0.698327780
0.120813070 0.366704870 0.673855980
0.168381380 0.643875930 0.628081320
0.649442840 0.518480050 0.759228230
0.397533200 0.669232300 0.791168430
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
0.614719200 0.225628440 0.558816570
0.081967750 0.012784740 0.619427320
0.766961810 0.855945650 0.694375290
0.149426330 0.270506580 0.675727610
0.124750180 0.611060620 0.662841450
0.738897580 0.529165110 0.771134560
0.477716890 0.622861190 0.806164060
0.339933660 0.700063910 0.744373570
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
0.30314852 0.08817399 0.60882439
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34455566 0.34591315 0.53636169
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.32548614 0.59120306 0.61646302
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34514334 0.83918910 0.53904530
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81412468 0.12109295 0.61670371
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83795333 0.35266334 0.53595600
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81655064 0.65541878 0.65060859
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84075202 0.85512835 0.54465473
0.96482461 0.38630538 0.65113030
0.54399268 0.21693039 0.64924004
0.58175666 0.50566487 0.70034055
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29980087 0.18655353 0.55218837
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35852191 0.43679243 0.59467027
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19796359 0.40697753 0.51333579
0.26646985 0.07059627 0.35616140
0.15210268 0.06952909 0.63766380
0.01314340 0.14503723 0.33599346
0.89733462 0.22917577 0.65838100
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37834283 0.68801571 0.56356302
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37648092 0.94464134 0.59133146
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18627583 0.86345424 0.51947399
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92039703 0.53666247 0.67894683
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78472718 0.20043469 0.55611940
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92312102 0.42732814 0.58592122
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70534317 0.43524518 0.51442095
0.75794043 0.09784713 0.35969743
0.66773212 0.09862167 0.65070238
0.50739641 0.18630241 0.33779117
0.39402766 0.15175654 0.66195166
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83775363 0.71739888 0.58541135
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88671086 0.97767713 0.59362502
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69266355 0.90606068 0.51911498
0.77535614 0.62237223 0.35964708
0.66901227 0.57858921 0.65130173
0.51932174 0.68179284 0.33408653
0.40949039 0.59749885 0.67759795
0.57026095 0.34306871 0.69228660
0.54040719 0.26527039 0.58185403
0.82793838 0.77760732 0.69832778
0.12081307 0.36670487 0.67385598
0.16838138 0.64387593 0.62808132
0.64944284 0.51848005 0.75922823
0.39753320 0.66923230 0.79116843
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
0.61471920 0.22562844 0.55881657
0.08196775 0.01278474 0.61942732
0.76696181 0.85594565 0.69437529
0.14942633 0.27050658 0.67572761
0.12475018 0.61106062 0.66284145
0.73889758 0.52916511 0.77113456
0.47771689 0.62286119 0.80616406
0.33993366 0.70006391 0.74437357
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.95397619 0.85919557 14.26334299
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35746061 3.37068843 12.56571004
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.17164110 5.76087180 14.44229836
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36318715 8.17732713 12.62858079
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93309140 1.17996845 14.44793717
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16528539 3.43646444 12.55620566
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.95673073 6.38661033 15.24224985
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19255672 8.33264428 12.75999672
9.40155974 3.76428324 15.25447231
5.30083875 2.11383914 15.21018790
5.66882306 4.92736031 16.40735430
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92135561 1.81783729 12.93649243
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49355222 4.25624521 13.93174479
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92902057 3.96571929 12.02626662
2.59656749 0.68791265 8.34403531
1.48213719 0.67751370 14.93898345
0.12807350 1.41328918 7.87154726
8.74391568 2.23316204 15.42433939
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68669361 6.70424524 13.20297409
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66855056 9.20488750 13.85352422
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81513130 8.41377442 12.17007041
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.96864319 5.22941084 15.90614907
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64663275 1.95309976 13.02858734
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.99518662 4.16402214 13.72677485
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87308956 4.24116831 12.05168940
7.38561409 0.95345375 8.42687629
6.50659545 0.96100111 15.24444713
4.94423299 1.81539030 7.91366344
3.83953161 1.47876429 15.50799167
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.16333945 6.99056425 13.71482978
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64039437 9.52679881 13.90725701
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74953528 8.82894521 12.16165963
7.55531834 6.06459417 8.42569670
6.51906964 5.63795841 15.25848851
5.06043722 6.64360761 7.82687232
3.99020540 5.82221999 15.87454794
5.55680518 3.34297129 16.21866893
5.26590059 2.58487957 13.63149002
8.06769652 7.57725456 16.36019976
1.17724121 3.57328960 15.78688227
1.64076205 6.27413310 14.71448818
6.32837885 5.05223552 17.78695602
3.87369071 6.52121369 18.53524080
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
5.99002059 2.19859572 13.09177578
0.79871999 0.12457860 14.51174504
7.47352130 8.34060832 16.26760209
1.45605798 2.63590268 15.83073021
1.21560567 5.95437022 15.52883738
7.20005447 5.15635416 18.06589371
4.65502625 6.06935875 18.88655363
3.31242236 6.82164676 17.43894580
--------------------------------------------------------------------------------------------------------
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 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. 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) : 0.4229128E+04 (-0.2386042E+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 = 45916.95022170
-Hartree energ DENC = -76026.49629520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.37669062
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01068120
eigenvalues EBANDS = -1933.77276028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.12845445 eV
energy without entropy = 4229.11777325 energy(sigma->0) = 4229.12489405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4657393E+04 (-0.4559361E+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 = 45916.95022170
-Hartree energ DENC = -76026.49629520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.37669062
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02649458
eigenvalues EBANDS = -6591.18123382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.26420571 eV
energy without entropy = -428.29070030 energy(sigma->0) = -428.27303724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5125050E+03 (-0.5101986E+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 = 45916.95022170
-Hartree energ DENC = -76026.49629520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.37669062
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01235756
eigenvalues EBANDS = -7103.67211167
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.76922058 eV
energy without entropy = -940.78157814 energy(sigma->0) = -940.77333977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1223913E+02 (-0.1219374E+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 = 45916.95022170
-Hartree energ DENC = -76026.49629520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.37669062
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01231437
eigenvalues EBANDS = -7115.91119698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.00834908 eV
energy without entropy = -953.02066345 energy(sigma->0) = -953.01245387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4045061E+00 (-0.4040089E+00)
number of electron 559.9999692 magnetization
augmentation part 51.9274687 magnetization
Broyden mixing:
rms(total) = 0.81491E+01 rms(broyden)= 0.81435E+01
rms(prec ) = 0.84624E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -76026.49629520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.37669062
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01228963
eigenvalues EBANDS = -7116.31567835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.41285519 eV
energy without entropy = -953.42514482 energy(sigma->0) = -953.41695174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1089040E+03 (-0.4740580E+02)
number of electron 559.9999745 magnetization
augmentation part 42.2428584 magnetization
Broyden mixing:
rms(total) = 0.37789E+01 rms(broyden)= 0.37766E+01
rms(prec ) = 0.38119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1322
1.1322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -77339.27888836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.48469806
PAW double counting = 45962.82857681 -45566.31332433
entropy T*S EENTRO = 0.01167468
eigenvalues EBANDS = -5754.90903196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.50890241 eV
energy without entropy = -844.52057709 energy(sigma->0) = -844.51279397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.5379536E+00 (-0.1445065E+01)
number of electron 559.9999748 magnetization
augmentation part 41.5766181 magnetization
Broyden mixing:
rms(total) = 0.14643E+01 rms(broyden)= 0.14640E+01
rms(prec ) = 0.14927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
1.2751 1.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -77548.56048855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.41654586
PAW double counting = 65650.36700662 -65253.53526193
entropy T*S EENTRO = 0.01175014
eigenvalues EBANDS = -5556.33789365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.97094880 eV
energy without entropy = -843.98269894 energy(sigma->0) = -843.97486552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3559239E+00 (-0.9572525E-01)
number of electron 559.9999747 magnetization
augmentation part 41.7784270 magnetization
Broyden mixing:
rms(total) = 0.59945E+00 rms(broyden)= 0.59943E+00
rms(prec ) = 0.61715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5603
1.0858 1.0858 2.5093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -77649.64435295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.38584661
PAW double counting = 75709.24450724 -75312.50733703
entropy T*S EENTRO = 0.01178945
eigenvalues EBANDS = -5458.77287093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.61502492 eV
energy without entropy = -843.62681437 energy(sigma->0) = -843.61895474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.5212249E-01 (-0.4360047E-01)
number of electron 559.9999747 magnetization
augmentation part 41.7092321 magnetization
Broyden mixing:
rms(total) = 0.90188E-01 rms(broyden)= 0.90143E-01
rms(prec ) = 0.10132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4907
2.5155 1.3812 1.0331 1.0331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -77777.96086027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24262616
PAW double counting = 83656.78351036 -83260.62394980
entropy T*S EENTRO = 0.01182374
eigenvalues EBANDS = -5335.68344531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.56290243 eV
energy without entropy = -843.57472617 energy(sigma->0) = -843.56684367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3805147E-02 (-0.7326309E-02)
number of electron 559.9999747 magnetization
augmentation part 41.6689208 magnetization
Broyden mixing:
rms(total) = 0.59290E-01 rms(broyden)= 0.59262E-01
rms(prec ) = 0.68655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
2.5469 1.6732 1.0267 1.0267 0.6895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -77801.52661940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.75432353
PAW double counting = 83166.86836609 -82770.67467774
entropy T*S EENTRO = 0.01184143
eigenvalues EBANDS = -5312.66733418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.56670757 eV
energy without entropy = -843.57854901 energy(sigma->0) = -843.57065472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1835082E-02 (-0.8576804E-03)
number of electron 559.9999747 magnetization
augmentation part 41.6800609 magnetization
Broyden mixing:
rms(total) = 0.32261E-01 rms(broyden)= 0.32256E-01
rms(prec ) = 0.42351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
2.5213 2.2198 1.0188 1.0188 1.0026 1.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -77814.53644809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88684745
PAW double counting = 82949.33875526 -82553.06048758
entropy T*S EENTRO = 0.01185312
eigenvalues EBANDS = -5299.87278533
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.56487249 eV
energy without entropy = -843.57672561 energy(sigma->0) = -843.56882353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.5355719E-03 (-0.6378767E-03)
number of electron 559.9999747 magnetization
augmentation part 41.6804556 magnetization
Broyden mixing:
rms(total) = 0.12119E-01 rms(broyden)= 0.12108E-01
rms(prec ) = 0.22471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
3.0088 2.5176 1.1548 1.1548 0.8931 0.9629 0.9629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -77831.97712844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02958141
PAW double counting = 82667.94951539 -82271.60869156
entropy T*S EENTRO = 0.01187462
eigenvalues EBANDS = -5282.63688103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.56433692 eV
energy without entropy = -843.57621154 energy(sigma->0) = -843.56829513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2417867E-02 (-0.5073536E-03)
number of electron 559.9999747 magnetization
augmentation part 41.6847223 magnetization
Broyden mixing:
rms(total) = 0.13006E-01 rms(broyden)= 0.12999E-01
rms(prec ) = 0.17582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
3.1090 2.5466 1.3237 1.1796 1.1796 1.0885 0.9138 0.9138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -77847.86900185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11951244
PAW double counting = 82556.02121213 -82159.62902061
entropy T*S EENTRO = 0.01189265
eigenvalues EBANDS = -5266.88874224
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.56675479 eV
energy without entropy = -843.57864743 energy(sigma->0) = -843.57071900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4479185E-02 (-0.3605841E-03)
number of electron 559.9999747 magnetization
augmentation part 41.6841235 magnetization
Broyden mixing:
rms(total) = 0.84360E-02 rms(broyden)= 0.84243E-02
rms(prec ) = 0.11423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
3.3258 2.5375 1.6293 1.1327 1.1327 0.8545 1.0780 1.0276 1.0276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -77857.00284724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14461453
PAW double counting = 82628.33725123 -82231.95115232
entropy T*S EENTRO = 0.01190061
eigenvalues EBANDS = -5257.77839348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.57123397 eV
energy without entropy = -843.58313458 energy(sigma->0) = -843.57520084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3229762E-02 (-0.7992662E-04)
number of electron 559.9999747 magnetization
augmentation part 41.6819591 magnetization
Broyden mixing:
rms(total) = 0.39518E-02 rms(broyden)= 0.39471E-02
rms(prec ) = 0.62552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6960
4.5885 2.7502 2.4292 1.1152 1.1152 1.0856 1.0856 0.9116 0.9394 0.9394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -77863.34438457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17440715
PAW double counting = 82664.96254534 -82268.58127997
entropy T*S EENTRO = 0.01191164
eigenvalues EBANDS = -5251.46505603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.57446373 eV
energy without entropy = -843.58637538 energy(sigma->0) = -843.57843428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3097054E-02 (-0.4914618E-04)
number of electron 559.9999747 magnetization
augmentation part 41.6812890 magnetization
Broyden mixing:
rms(total) = 0.33319E-02 rms(broyden)= 0.33297E-02
rms(prec ) = 0.41417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7341
5.4559 2.8198 2.4760 1.1175 1.1175 1.1615 1.1615 1.0334 1.0334 0.8494
0.8494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -77869.21359986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18145790
PAW double counting = 82706.89727134 -82310.52048190
entropy T*S EENTRO = 0.01191408
eigenvalues EBANDS = -5245.60151504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.57756079 eV
energy without entropy = -843.58947486 energy(sigma->0) = -843.58153215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1027253E-02 (-0.1805101E-04)
number of electron 559.9999747 magnetization
augmentation part 41.6815777 magnetization
Broyden mixing:
rms(total) = 0.24341E-02 rms(broyden)= 0.24325E-02
rms(prec ) = 0.29837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6948
5.6909 2.8355 2.4478 1.4595 1.1990 1.1990 1.0063 1.0063 1.0579 0.9571
0.7393 0.7393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -77870.63605582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17952306
PAW double counting = 82704.02034822 -82307.64369091
entropy T*S EENTRO = 0.01191539
eigenvalues EBANDS = -5244.17802067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.57858804 eV
energy without entropy = -843.59050343 energy(sigma->0) = -843.58255984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.8574243E-03 (-0.3811878E-05)
number of electron 559.9999747 magnetization
augmentation part 41.6816894 magnetization
Broyden mixing:
rms(total) = 0.16488E-02 rms(broyden)= 0.16484E-02
rms(prec ) = 0.20309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8125
6.5469 3.0627 2.4691 2.4369 0.9965 0.9965 1.1413 1.1413 1.0704 1.0704
0.8976 0.8976 0.8355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -77871.27751687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17617852
PAW double counting = 82690.51362256 -82294.13677279
entropy T*S EENTRO = 0.01191568
eigenvalues EBANDS = -5243.53426526
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.57944547 eV
energy without entropy = -843.59136114 energy(sigma->0) = -843.58341736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.6425558E-03 (-0.4533421E-05)
number of electron 559.9999747 magnetization
augmentation part 41.6819469 magnetization
Broyden mixing:
rms(total) = 0.74326E-03 rms(broyden)= 0.74247E-03
rms(prec ) = 0.91443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8706
7.3229 3.4958 2.6241 2.4627 1.0664 1.0664 1.1636 1.1636 1.0905 1.0905
0.8544 0.8544 0.9665 0.9665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -77871.99219890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17457525
PAW double counting = 82686.40669692 -82290.02981200
entropy T*S EENTRO = 0.01191643
eigenvalues EBANDS = -5242.81865842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.58008802 eV
energy without entropy = -843.59200445 energy(sigma->0) = -843.58406017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.1427172E-03 (-0.4393325E-05)
number of electron 559.9999747 magnetization
augmentation part 41.6817102 magnetization
Broyden mixing:
rms(total) = 0.83574E-03 rms(broyden)= 0.83435E-03
rms(prec ) = 0.90911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8240
7.5366 3.6674 2.7389 2.4615 1.0182 1.0182 1.2017 1.2017 1.1381 1.1381
0.9229 0.9229 0.9019 0.7462 0.7462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -77872.16273557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17637682
PAW double counting = 82687.45853705 -82291.08185319
entropy T*S EENTRO = 0.01191704
eigenvalues EBANDS = -5242.64986558
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.58023074 eV
energy without entropy = -843.59214778 energy(sigma->0) = -843.58420309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3222141E-04 (-0.4929392E-06)
number of electron 559.9999747 magnetization
augmentation part 41.6818356 magnetization
Broyden mixing:
rms(total) = 0.65374E-03 rms(broyden)= 0.65369E-03
rms(prec ) = 0.70334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7979
7.5117 3.7117 2.7565 2.4072 1.5385 1.2244 1.2244 0.9851 0.9851 1.0383
1.0383 0.8060 0.8980 0.8980 0.8719 0.8719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -77872.19325715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17624521
PAW double counting = 82687.16082912 -82290.78331359
entropy T*S EENTRO = 0.01191724
eigenvalues EBANDS = -5242.62007648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.58026296 eV
energy without entropy = -843.59218020 energy(sigma->0) = -843.58423537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1770445E-04 (-0.2219112E-06)
number of electron 559.9999747 magnetization
augmentation part 41.6818769 magnetization
Broyden mixing:
rms(total) = 0.35541E-03 rms(broyden)= 0.35531E-03
rms(prec ) = 0.39501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8804
7.7229 4.5757 2.9108 2.5118 2.0963 1.0332 1.0332 1.1479 1.1479 1.1778
1.0836 1.0836 0.9289 0.9289 0.8745 0.8548 0.8548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -77872.20664430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17659527
PAW double counting = 82688.45350403 -82292.07566895
entropy T*S EENTRO = 0.01191738
eigenvalues EBANDS = -5242.60737678
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.58028066 eV
energy without entropy = -843.59219804 energy(sigma->0) = -843.58425312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1826160E-04 (-0.2890773E-06)
number of electron 559.9999747 magnetization
augmentation part 41.6818433 magnetization
Broyden mixing:
rms(total) = 0.12603E-03 rms(broyden)= 0.12571E-03
rms(prec ) = 0.14796E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8510
7.8880 4.6011 2.8453 2.5352 2.1932 1.4426 1.0395 1.0395 1.1254 1.1254
1.0955 1.0955 0.9588 0.9588 0.9212 0.8398 0.8398 0.7738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -77872.25455836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17753192
PAW double counting = 82688.53146475 -82292.15325856
entropy T*S EENTRO = 0.01191764
eigenvalues EBANDS = -5242.56078902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.58029893 eV
energy without entropy = -843.59221657 energy(sigma->0) = -843.58427147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1947257E-05 (-0.6342419E-07)
number of electron 559.9999747 magnetization
augmentation part 41.6818433 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.95022170
-Hartree energ DENC = -77872.27823815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17768681
PAW double counting = 82688.84517874 -82292.46706564
entropy T*S EENTRO = 0.01191773
eigenvalues EBANDS = -5242.53717306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.58030087 eV
energy without entropy = -843.59221860 energy(sigma->0) = -843.58427345
--------------------------------------------------------------------------------------------------------
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 -90.2440 2 -90.2606 3 -90.1720 4 -89.9550 5 -89.9854
6 -90.2023 7 -90.2572 8 -90.1263 9 -90.2033 10 -89.6862
11 -89.9272 12 -90.3492 13 -90.1894 14 -90.1688 15 -90.3985
16 -90.2417 17 -91.1566 18 -89.9711 19 -90.3242 20 -90.1739
21 -90.4101 22 -90.1858 23 -90.1355 24 -90.6634 25 -89.9490
26 -90.5045 27 -90.1681 28 -91.1703 29 -90.7636 30 -90.6773
31 -90.9104 32 -75.4509 33 -76.2339 34 -76.1221 35 -75.9260
36 -76.4669 37 -76.0498 38 -76.1151 39 -75.6435 40 -76.0534
41 -76.1521 42 -76.0603 43 -75.6235 44 -76.1436 45 -76.2566
46 -76.1463 47 -76.7362 48 -75.4799 49 -75.9116 50 -76.0739
51 -75.9372 52 -76.4340 53 -76.1463 54 -76.1303 55 -76.1190
56 -76.0404 57 -76.2323 58 -76.0399 59 -76.2556 60 -76.0697
61 -76.0283 62 -76.5294 63 -75.4815 64 -76.4432 65 -76.1058
66 -76.8865 67 -76.5218 68 -76.3646 69 -76.0872 70 -76.5488
71 -76.0633 72 -76.2979 73 -76.0478 74 -76.4891 75 -76.2229
76 -76.7549 77 -76.2425 78 -76.3339 79 -75.5096 80 -76.0448
81 -76.0628 82 -76.5176 83 -76.5047 84 -76.1779 85 -76.1296
86 -76.9057 87 -76.0394 88 -76.4668 89 -76.0298 90 -76.4201
91 -76.1312 92 -76.4232 93 -76.1427 94 -75.2381 95 -76.8530
96 -76.4957 97 -76.3073 98 -76.3119 99 -75.8471 100 -77.0045
101 -74.2077 102 -38.9395 103 -40.6813 104 -38.9756 105 -40.6339
106 -38.9549 107 -40.7329 108 -38.9856 109 -40.7127 110 -40.4407
111 -40.2716 112 -40.5641 113 -40.1992 114 -40.0151 115 -41.9381
116 -39.0322 117 -37.7277
E-fermi : -0.7625 XC(G=0): -6.1551 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.8283 2.00000
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5 -21.6301 2.00000
6 -21.5893 2.00000
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205 -4.2481 2.00000
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260 -3.0245 2.00000
261 -3.0132 2.00000
262 -2.9803 2.00000
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264 -2.9504 2.00000
265 -2.9391 2.00000
266 -2.8441 2.00000
267 -2.8148 2.00000
268 -2.8080 2.00000
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270 -2.7158 2.00000
271 -2.6670 2.00000
272 -2.6242 2.00000
273 -2.5678 2.00000
274 -2.5027 2.00000
275 -2.4898 2.00000
276 -2.4274 2.00000
277 -2.4068 2.00000
278 -2.3299 2.00000
279 -1.3085 2.00078
280 -0.9306 1.99931
281 2.4829 -0.00000
282 3.1180 -0.00000
283 3.4001 -0.00000
284 3.7479 -0.00000
285 3.8872 -0.00000
286 4.3747 -0.00000
287 4.4306 -0.00000
288 4.4555 -0.00000
289 4.5497 -0.00000
290 4.6148 0.00000
291 4.7097 0.00000
292 4.8660 0.00000
293 5.0317 0.00000
294 5.1512 0.00000
295 5.2206 0.00000
296 5.2584 0.00000
297 5.3305 0.00000
298 5.3686 0.00000
299 5.4267 0.00000
300 5.4588 0.00000
301 5.5179 0.00000
302 5.5497 0.00000
303 5.7064 0.00000
304 5.7821 0.00000
305 5.8081 0.00000
306 5.8687 0.00000
307 5.9401 0.00000
308 5.9583 0.00000
309 6.0516 0.00000
310 6.0971 0.00000
311 6.2018 0.00000
312 6.2372 0.00000
313 6.2509 0.00000
314 6.2884 0.00000
315 6.3280 0.00000
316 6.3567 0.00000
317 6.3865 0.00000
318 6.3994 0.00000
319 6.4417 0.00000
320 6.4557 0.00000
321 6.4920 0.00000
322 6.5678 0.00000
323 6.5906 0.00000
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326 6.6669 0.00000
327 6.6941 0.00000
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330 6.8118 0.00000
331 6.8325 0.00000
332 6.8563 0.00000
333 6.8866 0.00000
334 6.8997 0.00000
335 6.9479 0.00000
336 6.9583 0.00000
337 6.9728 0.00000
338 7.0263 0.00000
339 7.0510 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -22.1390 2.00000
3 -21.8843 2.00000
4 -21.7427 2.00000
5 -21.6484 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.202 26.796 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.796 37.397 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -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 7.986 -0.000 0.000 14.904 -0.001 0.000
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-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.904
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 -0.117 -0.007 -0.043 0.047 0.004 0.019
0.199 -0.117 5.980 0.059 -0.119 -1.968 -0.015 0.046
0.012 -0.007 0.059 6.441 0.021 -0.015 -2.148 -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 57499.91075 57536.70624-69119.85524 -14.24574 370.26105 -127.17938
Hartree 67505.57097 67246.07514-56879.29864 24.30751 420.24578 -103.64833
E(xc) -2610.27167 -2608.87291 -2610.54056 0.50899 -0.25162 -0.17670
Local ************************118094.11548 0.06913 -812.94816 208.48594
n-local -801.87085 -793.14312 -775.95250 -8.44845 -4.69869 1.48145
augment 335.65921 331.90241 329.78659 0.67714 1.97821 1.21140
Kinetic 10530.93048 10472.81855 10438.41741 10.41943 31.30904 14.83128
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4174050 -23.0571282 -39.7302811 13.2880290 5.8955870 -4.9943454
in kB -14.7054652 -16.6067037 -28.6154027 9.5705918 4.2462473 -3.5971355
external PRESSURE = -19.9758572 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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0.989E+02 -.101E+03 -.686E+03 -.126E+03 0.117E+03 0.699E+03 0.226E+02 -.133E+02 -.152E+02 -.633E-03 0.331E-03 0.115E-02
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.534E+00 -.338E-04 -.102E-03 -.466E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.158E-04 -.228E-04 -.154E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.216E-04 -.470E-04 0.568E-05
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.164E-04 0.890E-04 -.191E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.176E-04 -.993E-04 -.145E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.578E-04 -.425E-04 -.952E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.388E-04 -.662E-04 0.440E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.502E-04 0.105E-03 -.127E-03
-.328E+02 0.383E+02 -.267E+02 0.386E+02 -.414E+02 0.222E+02 -.570E+01 0.300E+01 0.450E+01 0.615E-04 -.692E-04 -.451E-04
0.458E+02 0.541E+02 -.962E+02 -.516E+02 -.587E+02 0.928E+02 0.580E+01 0.461E+01 0.336E+01 0.215E-04 -.483E-04 0.501E-04
0.478E+02 -.760E+02 -.145E+03 -.528E+02 0.826E+02 0.145E+03 0.499E+01 -.661E+01 0.536E+00 -.869E-04 0.302E-05 0.938E-04
-.261E+02 0.751E+02 -.163E+03 0.286E+02 -.829E+02 0.163E+03 -.251E+01 0.775E+01 -.481E+00 0.419E-04 0.583E-04 0.192E-03
0.280E+02 -.260E+01 -.203E+03 -.318E+02 -.247E-01 0.210E+03 0.380E+01 0.260E+01 -.690E+01 0.559E-04 0.556E-04 0.161E-03
-.936E+02 -.948E+01 -.171E+03 0.105E+03 0.111E+02 0.175E+03 -.941E+01 -.108E+01 -.325E+01 -.160E-03 0.190E-04 0.391E-04
-.513E+02 0.244E+02 -.144E+03 0.581E+02 -.283E+02 0.146E+03 -.642E+01 0.370E+01 -.351E+01 -.984E-04 0.252E-04 0.727E-04
0.412E+02 -.391E+02 -.100E+03 -.388E+02 0.376E+02 0.102E+03 0.158E+01 -.860E+00 0.234E+01 -.526E-04 0.575E-04 0.210E-03
-----------------------------------------------------------------------------------------------
-.105E+03 -.466E+02 0.955E+02 -.711E-13 0.398E-12 -.185E-12 0.105E+03 0.467E+02 -.955E+02 -.119E-02 0.107E-02 0.201E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.008539 0.076518 0.102898
3.63426 1.19171 7.19257 -0.081246 -0.054537 -0.040913
2.95398 0.85920 14.26334 0.007745 -0.018232 -0.048285
0.97123 3.85722 3.50329 -0.012097 -0.029427 0.009913
0.90298 3.70573 10.83359 -0.069624 0.505518 -0.574573
3.41744 3.59745 5.35298 -0.004594 0.008921 -0.044529
3.35746 3.37069 12.56571 -0.034465 0.076492 0.058611
1.24822 6.13428 8.94548 -0.103727 -0.222862 0.263460
3.69168 6.06675 7.18110 -0.036301 0.006524 0.072465
3.17164 5.76087 14.44230 0.788440 -0.173153 0.713230
1.09875 8.71490 3.43082 -0.003138 -0.011434 -0.006372
0.85291 8.51974 10.85694 0.363396 -0.147368 -0.023977
3.49687 8.47842 5.34982 -0.013555 -0.034244 -0.050236
3.36319 8.17733 12.62858 0.017673 -0.036637 0.054308
6.08082 1.67149 9.05690 0.021263 -0.038766 -0.193433
8.46497 0.94761 7.21716 0.080626 -0.022288 -0.077090
7.93309 1.17997 14.44794 -0.000305 -0.025878 -0.042008
5.80672 3.57953 3.47663 0.041848 -0.017692 0.025722
5.83939 4.12208 10.79654 -0.310183 0.843856 -0.189127
8.24510 3.37049 5.37307 0.018424 0.054891 -0.047753
8.16529 3.43646 12.55621 0.041296 -0.004028 -0.052772
6.15272 6.59847 9.01979 -0.064951 -0.075607 0.141846
8.52731 5.87548 7.14392 0.067835 0.020559 0.053827
7.95673 6.38661 15.24225 0.337903 0.243173 -0.100901
5.87792 8.45681 3.45466 0.039850 -0.004095 0.033192
5.74215 8.99612 10.84903 0.310513 -0.674898 0.587309
8.34349 8.26946 5.30158 0.000226 0.008048 -0.071292
8.19256 8.33264 12.76000 0.027988 0.022143 -0.070471
9.40156 3.76428 15.25447 0.157627 -0.033171 -0.140989
5.30084 2.11384 15.21019 -0.212700 -0.460862 -0.316998
5.66882 4.92736 16.40735 -4.193898 1.566765 -3.510430
0.68906 0.15158 2.41805 -0.012108 -0.013020 0.007586
0.78567 0.28331 10.26951 -0.121915 0.013730 -0.081424
2.92915 2.34931 6.28508 0.005149 0.017040 0.016654
2.92136 1.81784 12.93649 0.014965 -0.054832 -0.035676
1.49618 2.62137 2.51760 0.005854 0.034881 -0.001867
1.51343 2.69829 9.71899 -0.029507 -0.177378 -0.097430
4.06631 4.77389 6.27283 0.020444 -0.079762 -0.027154
3.49355 4.25625 13.93174 -0.051281 -0.228751 -0.227492
4.52441 3.01355 4.30959 0.041663 -0.020793 -0.006723
4.36128 3.65678 11.25752 -0.453150 -0.704576 1.186223
2.16173 4.24702 4.55125 -0.049499 0.021945 0.001006
1.92902 3.96572 12.02627 -0.035295 -0.000141 -0.044827
2.59657 0.68791 8.34404 0.035388 -0.004631 -0.034356
1.48214 0.67751 14.93898 -0.040937 0.019335 0.033285
0.12807 1.41329 7.87155 -0.047648 0.025907 -0.046008
8.74392 2.23316 15.42434 -0.051550 0.060357 0.063763
0.48642 5.07362 2.56712 -0.006403 -0.012461 0.010218
0.68239 5.13945 10.10047 -0.287095 0.177986 -0.488362
2.99592 7.23511 6.28094 -0.015027 0.057777 -0.024696
3.68669 6.70425 13.20297 -0.034808 0.014931 -0.087211
1.60715 7.43449 2.49554 0.004897 -0.002189 0.009560
1.39514 7.58721 9.65202 -0.035545 0.122871 0.021927
4.10124 9.67208 6.28252 0.019906 -0.034965 0.006395
3.66855 9.20489 13.85352 0.008569 0.030171 -0.014429
4.63566 7.89038 4.34491 0.022455 0.003703 0.013384
4.27747 8.48321 11.32740 0.262029 0.081859 -0.190142
2.26703 9.11407 4.49902 -0.026028 0.025629 0.014899
1.81513 8.41377 12.17007 -0.038202 0.019975 -0.021097
2.69151 5.62938 8.39388 0.071399 0.022317 -0.087745
0.27148 6.26216 7.65740 -0.021811 0.063383 -0.095444
8.96864 5.22941 15.90615 0.003445 -0.111155 0.248534
5.42859 9.62889 2.44543 0.010943 -0.008528 -0.000605
5.59987 0.78541 10.34024 0.082730 -0.041713 0.239041
7.95691 1.90265 6.00586 -0.029804 0.033040 0.022476
7.64663 1.95310 13.02859 0.025481 0.001937 0.007233
6.33020 2.31104 2.53359 -0.013042 0.021277 -0.005076
6.41125 3.16724 9.60722 0.088742 -0.059820 0.179819
8.55761 4.33848 6.64003 -0.015189 -0.095696 -0.049578
8.99519 4.16402 13.72677 -0.029753 -0.009859 -0.046555
9.49345 3.21236 4.35201 0.058589 -0.028951 -0.015527
9.21417 3.18482 11.40914 1.071003 -0.329165 -1.732157
6.97112 3.95283 4.55476 -0.053112 0.015085 -0.004978
6.87309 4.24117 12.05169 0.019345 0.014316 0.013455
7.38561 0.95345 8.42688 -0.086186 0.023807 0.067343
6.50660 0.96100 15.24445 0.037656 0.009421 0.044053
4.94423 1.81539 7.91366 0.070302 0.014586 0.073818
3.83953 1.47876 15.50799 -0.027713 -0.021109 0.043438
5.39188 4.76836 2.47371 -0.007601 0.001391 -0.024978
5.71996 5.64559 10.25988 -0.177080 0.057158 -0.338470
8.04192 6.78240 5.88734 -0.035659 0.048205 -0.012657
8.16334 6.99056 13.71483 -0.001490 0.021360 -0.068450
6.37031 7.17392 2.51569 0.013338 0.012701 -0.000197
6.31022 8.09821 9.62411 -0.006636 0.117426 -0.065025
8.65981 9.20799 6.59356 0.009243 -0.032871 0.003274
8.64039 9.52680 13.90726 -0.007677 0.020631 0.024186
9.59077 8.13619 4.28109 0.070544 -0.025127 0.002185
9.11864 8.07752 11.38299 -0.768307 0.368226 1.720852
7.07350 8.86620 4.48648 -0.062062 0.039816 -0.018639
6.74954 8.82895 12.16166 0.016496 -0.003070 0.009500
7.55532 6.06459 8.42570 -0.014153 -0.009792 -0.018995
6.51907 5.63796 15.25849 0.334552 0.308093 -1.072735
5.06044 6.64361 7.82687 0.002094 0.019695 -0.060087
3.99021 5.82222 15.87455 2.218153 -1.060637 1.248064
5.55681 3.34297 16.21867 -0.251481 -0.890720 -0.252580
5.26590 2.58488 13.63149 0.019122 0.067729 -0.080652
8.06770 7.57725 16.36020 -0.010834 0.001439 0.037634
1.17724 3.57329 15.78688 -0.019043 -0.007340 0.019632
1.64076 6.27413 14.71449 0.030667 0.056418 -0.048232
6.32838 5.05224 17.78696 -1.793292 0.380447 2.640415
3.87369 6.52121 18.53524 -4.110031 2.412364 -2.170764
0.99677 1.09538 2.51430 0.003069 -0.017209 -0.009938
1.93781 2.90544 1.70088 0.007566 -0.015380 0.000488
0.92650 5.96792 2.56807 0.009804 0.010134 -0.007516
2.03831 7.68318 1.66149 0.000510 -0.014875 0.008455
5.76374 0.82128 2.53251 0.002674 -0.016938 -0.024297
6.70644 2.57656 1.67841 0.000320 -0.012169 0.009150
5.76637 5.69054 2.53888 0.013116 0.017413 -0.006624
6.75992 7.42664 1.66255 0.004103 -0.017697 0.010984
5.99002 2.19860 13.09178 0.047527 -0.022255 -0.033808
0.79872 0.12458 14.51175 0.012262 -0.002867 -0.002748
7.47352 8.34061 16.26760 -0.000342 0.009648 0.018444
1.45606 2.63590 15.83073 0.023534 -0.005238 0.000052
1.21561 5.95437 15.52884 0.007934 -0.017598 0.082034
7.20005 5.15635 18.06589 2.497602 0.525596 0.666967
4.65503 6.06936 18.88655 0.364958 -0.181572 -1.611084
3.31242 6.82165 17.43895 3.997749 -2.398534 4.053979
-----------------------------------------------------------------------------------
total drift: 0.081500 0.050585 0.019877
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -843.5803008728 eV
energy without entropy= -843.5922186045 energy(sigma->0) = -843.58427345
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.928 0.474 2.008
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.627 0.973 0.492 2.092
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.119
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 0.986 0.519 2.127
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 2.047
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.600 0.897 0.437 1.934
29 0.624 0.959 0.477 2.061
30 0.628 0.981 0.498 2.107
31 0.623 0.964 0.498 2.084
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 4.221
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 1.238 3.000 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 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 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
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 2.990 0.006 4.232
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 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.239
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 4.230
61 1.233 3.001 0.005 4.239
62 1.240 2.956 0.006 4.202
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 2.991 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 1.242 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 1.237 2.998 0.006 4.241
75 1.232 3.005 0.005 4.241
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.243 2.971 0.008 4.221
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.973 0.005 4.207
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 1.240 3.005 0.007 4.252
93 1.231 3.007 0.005 4.242
94 1.245 2.875 0.004 4.124
95 1.234 3.010 0.005 4.249
96 1.245 2.986 0.010 4.241
97 1.243 2.956 0.011 4.210
98 1.246 2.958 0.011 4.214
99 1.244 2.959 0.011 4.214
100 1.228 3.064 0.010 4.302
101 1.224 2.884 0.007 4.115
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 0.152 0.006 0.000 0.158
115 0.163 0.007 0.001 0.172
116 0.149 0.006 0.000 0.156
117 0.089 0.002 0.000 0.091
--------------------------------------------------
tot 108.06 239.35 16.15 363.55
total amount of memory used by VASP MPI-rank0 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. 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): 1072.757
User time (sec): 880.449
System time (sec): 192.309
Elapsed time (sec): 1073.843
Maximum memory used (kb): 941524.
Average memory used (kb): N/A
Minor page faults: 311312
Major page faults: 0
Voluntary context switches: 23956