iterations/neb0_image03_iter60_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 16:21:02
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 0.301 0.087 0.608- 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 1.60 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 0.345 0.536- 39 1.64 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 0.336 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.67
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 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 57 1.62 55 1.62 51 1.62 59 1.64
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 0.123 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 0.354 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 0.821 0.656 0.650- 92 1.63 97 1.64 82 1.65 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.575 0.508 0.694- 92 1.63 95 1.63 94 1.65 100 1.65
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 0.186 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 0.436 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 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.149 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 17 1.65 29 1.67
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 0.388 0.689 0.567- 14 1.62 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 0.375 0.944 0.591- 3 1.62 14 1.62
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 0.187 0.858 0.519- 14 1.64 12 1.64
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 0.925 0.538 0.680- 29 1.67 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 0.202 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 0.924 0.429 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 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.097 0.650- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.661- 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 0.844 0.720 0.585- 28 1.64 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.980 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 0.907 0.519- 28 1.64 26 1.67
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.676 0.573 0.646- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.585 0.679- 31 1.65 10 1.67
95 0.567 0.341 0.690- 30 1.61 31 1.63
96 0.540 0.263 0.581- 110 0.98 30 1.65
97 0.828 0.776 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.673- 113 0.98 29 1.62
99 0.183 0.649 0.634- 114 0.98 10 1.63
100 0.637 0.533 0.759- 115 0.98 31 1.65
101 0.402 0.660 0.792- 116 0.97 117 0.98
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 0.616 0.225 0.558- 96 0.98
111 0.079 0.013 0.619- 45 0.98
112 0.769 0.856 0.695- 97 0.97
113 0.150 0.269 0.675- 98 0.98
114 0.129 0.610 0.665- 99 0.98
115 0.737 0.537 0.762- 100 0.98
116 0.492 0.621 0.800- 101 0.97
117 0.396 0.660 0.751- 101 0.98
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
0.300727140 0.087018020 0.608146410
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344509340 0.345357450 0.536179320
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336020960 0.589534580 0.619160740
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346737820 0.836682510 0.539465470
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813692740 0.122713310 0.616928470
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838122970 0.353778320 0.535905190
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.821301130 0.655856670 0.649716510
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841609500 0.856851430 0.544555330
0.966314400 0.387269650 0.650892700
0.541723430 0.212637970 0.648030290
0.574609760 0.507750420 0.694030900
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.299821610 0.185774190 0.551586750
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359070220 0.435592440 0.594797560
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197885870 0.407064790 0.513424180
0.266469850 0.070596270 0.356161400
0.149077460 0.071089310 0.636559390
0.013143400 0.145037230 0.335993460
0.895326650 0.231898670 0.658841390
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387698650 0.688949180 0.566687530
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375369830 0.944327260 0.591027580
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187474400 0.857934980 0.519220270
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925164830 0.538245720 0.679510920
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785307590 0.201695960 0.556224960
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.923675850 0.428896040 0.585741570
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705398780 0.436128720 0.514353920
0.757940430 0.097847130 0.359697430
0.667393320 0.097320170 0.650410490
0.507396410 0.186302410 0.337791170
0.392371460 0.148024560 0.661356370
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.843692230 0.719515160 0.585131080
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886882580 0.979638530 0.593710520
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692952090 0.906724860 0.519244770
0.775356140 0.622372230 0.359647080
0.676401700 0.573056230 0.645797300
0.519321740 0.681792840 0.334086530
0.428609890 0.585292220 0.679022600
0.566695560 0.340579240 0.690381070
0.540238010 0.263202500 0.580853980
0.828285240 0.776422470 0.698228360
0.122742250 0.365210190 0.672685080
0.183491360 0.648919620 0.633718600
0.636794060 0.533127880 0.758670480
0.402293480 0.660418050 0.792332140
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
0.616027750 0.225158510 0.558157750
0.078809260 0.013278430 0.618966040
0.769244420 0.856348290 0.694918380
0.149687110 0.268516260 0.674801000
0.129491890 0.609898390 0.664797250
0.736513540 0.537186580 0.762081980
0.492425450 0.621241620 0.799754440
0.395917660 0.659850240 0.750573680
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
0.30072714 0.08701802 0.60814641
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34450934 0.34535745 0.53617932
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33602096 0.58953458 0.61916074
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34673782 0.83668251 0.53946547
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81369274 0.12271331 0.61692847
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83812297 0.35377832 0.53590519
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82130113 0.65585667 0.64971651
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84160950 0.85685143 0.54455533
0.96631440 0.38726965 0.65089270
0.54172343 0.21263797 0.64803029
0.57460976 0.50775042 0.69403090
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29982161 0.18577419 0.55158675
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35907022 0.43559244 0.59479756
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19788587 0.40706479 0.51342418
0.26646985 0.07059627 0.35616140
0.14907746 0.07108931 0.63655939
0.01314340 0.14503723 0.33599346
0.89532665 0.23189867 0.65884139
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38769865 0.68894918 0.56668753
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37536983 0.94432726 0.59102758
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18747440 0.85793498 0.51922027
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92516483 0.53824572 0.67951092
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78530759 0.20169596 0.55622496
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92367585 0.42889604 0.58574157
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70539878 0.43612872 0.51435392
0.75794043 0.09784713 0.35969743
0.66739332 0.09732017 0.65041049
0.50739641 0.18630241 0.33779117
0.39237146 0.14802456 0.66135637
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84369223 0.71951516 0.58513108
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88688258 0.97963853 0.59371052
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69295209 0.90672486 0.51924477
0.77535614 0.62237223 0.35964708
0.67640170 0.57305623 0.64579730
0.51932174 0.68179284 0.33408653
0.42860989 0.58529222 0.67902260
0.56669556 0.34057924 0.69038107
0.54023801 0.26320250 0.58085398
0.82828524 0.77642247 0.69822836
0.12274225 0.36521019 0.67268508
0.18349136 0.64891962 0.63371860
0.63679406 0.53312788 0.75867048
0.40229348 0.66041805 0.79233214
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
0.61602775 0.22515851 0.55815775
0.07880926 0.01327843 0.61896604
0.76924442 0.85634829 0.69491838
0.14968711 0.26851626 0.67480100
0.12949189 0.60989839 0.66479725
0.73651354 0.53718658 0.76208198
0.49242545 0.62124162 0.79975444
0.39591766 0.65985024 0.75057368
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93038148 0.84793143 14.24745949
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35700925 3.36527351 12.56143753
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27429576 5.74461360 14.50549969
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37872427 8.15290212 12.63842440
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92888244 1.19575776 14.45320278
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16693842 3.44732916 12.55501530
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.00302103 6.39087727 15.22135049
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20091228 8.34943453 12.75766801
9.41607673 3.77367940 15.24890589
5.27872645 2.07201242 15.18184626
5.59918138 4.94768257 16.25953384
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92155771 1.81024316 12.92239787
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49889513 4.24455212 13.93472690
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92826324 3.96656957 12.02833739
2.59656749 0.68791265 8.34403531
1.45265848 0.69271699 14.91310969
0.12807350 1.41328918 7.87154726
8.72434938 2.25969485 15.43512526
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77785971 6.71334127 13.27617411
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.65772374 9.20182701 13.84640502
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82681055 8.35999298 12.16412634
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01510216 5.24483853 15.91936439
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65228846 1.96538998 13.03106037
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.00059306 4.17930026 13.72256606
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87363144 4.24977781 12.05011904
7.38561409 0.95345375 8.42687629
6.50329408 0.94831888 15.23760883
4.94423299 1.81539030 7.91366344
3.82339307 1.44239868 15.49404540
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.22120707 7.01118596 13.70826370
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64206766 9.54591132 13.90926008
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75234691 8.83541719 12.16470031
7.55531834 6.06459417 8.42569670
6.59107461 5.58404328 15.12953249
5.06043722 6.64360761 7.82687232
4.17651192 5.70327469 15.90792419
5.52206288 3.31871310 16.17402679
5.26425205 2.56472938 13.60806117
8.07107643 7.56570900 16.35787059
1.19603976 3.55872496 15.75945080
1.78799853 6.32328043 14.84655657
6.20512509 5.19496866 17.77388923
3.92007640 6.43532481 18.56250383
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
6.00277152 2.19401657 13.07634116
0.76794265 0.12938927 14.50093832
7.49576379 8.34453177 16.28032543
1.45859910 2.61650836 15.80902189
1.26181041 5.94304508 15.57465724
7.17682362 5.23451794 17.85381276
4.79835116 6.05357714 18.73639110
3.85794837 6.42979189 17.58419999
--------------------------------------------------------------------------------------------------------
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 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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 1351
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) : 0.4236189E+04 (-0.2386758E+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 = 46133.64329825
-Hartree energ DENC = -76236.85929449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15877860
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01639960
eigenvalues EBANDS = -1933.83002307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.18907529 eV
energy without entropy = 4236.17267570 energy(sigma->0) = 4236.18360876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4666373E+04 (-0.4566654E+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 = 46133.64329825
-Hartree energ DENC = -76236.85929449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15877860
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02454482
eigenvalues EBANDS = -6600.21114860
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.18390502 eV
energy without entropy = -430.20844984 energy(sigma->0) = -430.19208662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129470E+03 (-0.5107387E+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 = 46133.64329825
-Hartree energ DENC = -76236.85929449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15877860
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01227798
eigenvalues EBANDS = -7113.14585595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.13087920 eV
energy without entropy = -943.14315719 energy(sigma->0) = -943.13497186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1223047E+02 (-0.1218478E+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 = 46133.64329825
-Hartree energ DENC = -76236.85929449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15877860
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01216906
eigenvalues EBANDS = -7125.37621955
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.36135173 eV
energy without entropy = -955.37352079 energy(sigma->0) = -955.36540808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4023800E+00 (-0.4018524E+00)
number of electron 559.9999880 magnetization
augmentation part 51.8918857 magnetization
Broyden mixing:
rms(total) = 0.81268E+01 rms(broyden)= 0.81211E+01
rms(prec ) = 0.84382E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.64329825
-Hartree energ DENC = -76236.85929449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15877860
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01214756
eigenvalues EBANDS = -7125.77857806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.76373174 eV
energy without entropy = -955.77587929 energy(sigma->0) = -955.76778092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080673E+03 (-0.4704452E+02)
number of electron 559.9999906 magnetization
augmentation part 42.2549980 magnetization
Broyden mixing:
rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01
rms(prec ) = 0.37972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
1.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.64329825
-Hartree energ DENC = -77539.06294126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.09062478
PAW double counting = 45925.64682702 -45529.02316197
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5775.71989142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.69647779 eV
energy without entropy = -847.70807361 energy(sigma->0) = -847.70034306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4643704E+00 (-0.1446424E+01)
number of electron 559.9999907 magnetization
augmentation part 41.5729020 magnetization
Broyden mixing:
rms(total) = 0.14613E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.2788 1.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.64329825
-Hartree energ DENC = -77745.79878028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.26668527
PAW double counting = 65620.82459905 -65223.88584530
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5580.01083121
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23210738 eV
energy without entropy = -847.24370324 energy(sigma->0) = -847.23597267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3331466E+00 (-0.9630854E-01)
number of electron 559.9999907 magnetization
augmentation part 41.7863357 magnetization
Broyden mixing:
rms(total) = 0.59334E+00 rms(broyden)= 0.59333E+00
rms(prec ) = 0.61057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
1.0863 1.0863 2.4987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.64329825
-Hartree energ DENC = -77840.74663978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.21794002
PAW double counting = 75661.18251927 -75264.30492182
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.61992362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89896083 eV
energy without entropy = -846.91055669 energy(sigma->0) = -846.90282612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4512356E-01 (-0.4071816E-01)
number of electron 559.9999907 magnetization
augmentation part 41.7118818 magnetization
Broyden mixing:
rms(total) = 0.85525E-01 rms(broyden)= 0.85480E-01
rms(prec ) = 0.96039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
2.5213 1.0378 1.0378 1.4072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.64329825
-Hartree energ DENC = -77962.80455348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11439494
PAW double counting = 83504.83012240 -83108.53035798
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5371.83550827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85383727 eV
energy without entropy = -846.86543314 energy(sigma->0) = -846.85770256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6803483E-02 (-0.7418574E-02)
number of electron 559.9999907 magnetization
augmentation part 41.6681191 magnetization
Broyden mixing:
rms(total) = 0.59831E-01 rms(broyden)= 0.59801E-01
rms(prec ) = 0.67912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
2.5535 1.6512 1.0261 1.0261 0.6434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.64329825
-Hartree energ DENC = -77985.51789643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67656010
PAW double counting = 83078.75425842 -82682.41927012
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5349.72635783
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86064076 eV
energy without entropy = -846.87223662 energy(sigma->0) = -846.86450604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7481851E-04 (-0.6667497E-03)
number of electron 559.9999907 magnetization
augmentation part 41.6817710 magnetization
Broyden mixing:
rms(total) = 0.34427E-01 rms(broyden)= 0.34424E-01
rms(prec ) = 0.43103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.5069 2.2229 1.0347 1.0347 1.0107 1.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.64329825
-Hartree energ DENC = -77995.47603349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77355776
PAW double counting = 82872.53736140 -82476.12294319
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5339.94457353
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86056594 eV
energy without entropy = -846.87216180 energy(sigma->0) = -846.86443123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1443571E-02 (-0.7038741E-03)
number of electron 559.9999907 magnetization
augmentation part 41.6820649 magnetization
Broyden mixing:
rms(total) = 0.11948E-01 rms(broyden)= 0.11936E-01
rms(prec ) = 0.20991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
2.9367 2.5226 1.1427 1.1427 0.9007 0.9208 0.9208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.64329825
-Hartree energ DENC = -78011.79689977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91421176
PAW double counting = 82548.80019186 -82152.32051870
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5323.83105977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86200951 eV
energy without entropy = -846.87360537 energy(sigma->0) = -846.86587480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3672316E-02 (-0.4460409E-03)
number of electron 559.9999907 magnetization
augmentation part 41.6872684 magnetization
Broyden mixing:
rms(total) = 0.13589E-01 rms(broyden)= 0.13583E-01
rms(prec ) = 0.17699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
3.1188 2.5427 1.1283 1.1283 1.1454 1.1454 0.8970 0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.64329825
-Hartree energ DENC = -78023.99636742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98266461
PAW double counting = 82442.89038493 -82046.36052630
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5311.75390275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86568182 eV
energy without entropy = -846.87727769 energy(sigma->0) = -846.86954711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4362974E-02 (-0.2975388E-03)
number of electron 559.9999907 magnetization
augmentation part 41.6872458 magnetization
Broyden mixing:
rms(total) = 0.95029E-02 rms(broyden)= 0.94947E-02
rms(prec ) = 0.12330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
3.4404 2.4798 2.0607 1.1285 1.1285 0.9070 1.0376 1.0138 1.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.64329825
-Hartree energ DENC = -78031.08540709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00657371
PAW double counting = 82490.65767198 -82094.12549506
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5304.69545343
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87004480 eV
energy without entropy = -846.88164066 energy(sigma->0) = -846.87391009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4720732E-02 (-0.1121968E-03)
number of electron 559.9999907 magnetization
augmentation part 41.6847085 magnetization
Broyden mixing:
rms(total) = 0.33851E-02 rms(broyden)= 0.33789E-02
rms(prec ) = 0.54164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7023
4.7650 2.7520 2.5006 1.0899 1.0899 1.0706 1.0706 0.9068 0.9068 0.8704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.64329825
-Hartree energ DENC = -78038.87942848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04127972
PAW double counting = 82582.06578240 -82185.54232162
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5296.93214266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87476553 eV
energy without entropy = -846.88636140 energy(sigma->0) = -846.87863082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2513241E-02 (-0.4515972E-04)
number of electron 559.9999907 magnetization
augmentation part 41.6836172 magnetization
Broyden mixing:
rms(total) = 0.37500E-02 rms(broyden)= 0.37486E-02
rms(prec ) = 0.44249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
5.3133 2.8285 2.4707 1.0416 1.0416 1.2163 1.0107 1.0107 1.1177 0.8656
0.9359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.64329825
-Hartree energ DENC = -78043.35245101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04648901
PAW double counting = 82608.28782998 -82211.76844668
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5292.46276517
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87727877 eV
energy without entropy = -846.88887464 energy(sigma->0) = -846.88114406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1063620E-02 (-0.2198323E-04)
number of electron 559.9999907 magnetization
augmentation part 41.6836575 magnetization
Broyden mixing:
rms(total) = 0.25631E-02 rms(broyden)= 0.25613E-02
rms(prec ) = 0.30368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6996
5.5897 2.8112 2.4616 1.3365 1.1988 1.1988 1.0084 1.0084 1.0484 1.0484
0.8427 0.8427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.64329825
-Hartree energ DENC = -78044.48097194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04095805
PAW double counting = 82591.31241951 -82194.79378590
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.32902722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87834239 eV
energy without entropy = -846.88993826 energy(sigma->0) = -846.88220768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.6742037E-03 (-0.3144555E-05)
number of electron 559.9999907 magnetization
augmentation part 41.6839793 magnetization
Broyden mixing:
rms(total) = 0.13656E-02 rms(broyden)= 0.13654E-02
rms(prec ) = 0.17619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8463
6.7325 3.1465 2.4922 2.4922 0.9694 0.9694 1.1735 1.1735 1.0222 1.0222
0.9712 0.9712 0.8666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.64329825
-Hartree energ DENC = -78045.13824753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03780417
PAW double counting = 82580.88923104 -82184.37087496
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.66899442
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87901659 eV
energy without entropy = -846.89061246 energy(sigma->0) = -846.88288188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5880099E-03 (-0.3986146E-05)
number of electron 559.9999907 magnetization
augmentation part 41.6842839 magnetization
Broyden mixing:
rms(total) = 0.70031E-03 rms(broyden)= 0.69956E-03
rms(prec ) = 0.86834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8452
7.0220 3.3852 2.5903 2.4773 0.9854 0.9854 1.1949 1.1949 1.0298 1.0298
1.0998 1.0998 0.8689 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.64329825
-Hartree energ DENC = -78045.89506637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03504997
PAW double counting = 82573.96386613 -82177.44638006
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.90913939
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87960460 eV
energy without entropy = -846.89120047 energy(sigma->0) = -846.88346989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1103010E-03 (-0.3203164E-05)
number of electron 559.9999907 magnetization
augmentation part 41.6840561 magnetization
Broyden mixing:
rms(total) = 0.64725E-03 rms(broyden)= 0.64610E-03
rms(prec ) = 0.73149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8080
7.2719 3.5457 2.7982 2.4807 1.2273 1.2273 0.9813 0.9813 1.2109 0.9248
0.9248 1.0433 0.9729 0.8465 0.6827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.64329825
-Hartree energ DENC = -78046.07575915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03759612
PAW double counting = 82575.54220359 -82179.02473927
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.73108131
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87971491 eV
energy without entropy = -846.89131077 energy(sigma->0) = -846.88358019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4201927E-04 (-0.3162261E-06)
number of electron 559.9999907 magnetization
augmentation part 41.6841778 magnetization
Broyden mixing:
rms(total) = 0.56567E-03 rms(broyden)= 0.56563E-03
rms(prec ) = 0.61605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8179
7.3576 3.7488 2.8083 2.4509 1.7118 0.9662 0.9662 1.2072 1.2072 0.9774
0.9774 1.0539 1.0539 0.8570 0.8711 0.8711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.64329825
-Hartree energ DENC = -78046.13958630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03757234
PAW double counting = 82574.46182809 -82177.94331395
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.66832220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87975692 eV
energy without entropy = -846.89135279 energy(sigma->0) = -846.88362221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2285757E-04 (-0.2155678E-06)
number of electron 559.9999907 magnetization
augmentation part 41.6842130 magnetization
Broyden mixing:
rms(total) = 0.24780E-03 rms(broyden)= 0.24767E-03
rms(prec ) = 0.28514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8957
7.7630 4.6486 2.9413 2.4941 2.2736 0.9837 0.9837 1.1576 1.1576 0.9863
0.9863 1.1028 1.0232 1.0232 0.9978 0.8518 0.8518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.64329825
-Hartree energ DENC = -78046.19615117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03813699
PAW double counting = 82576.82513414 -82180.30601267
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.61295217
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87977978 eV
energy without entropy = -846.89137565 energy(sigma->0) = -846.88364507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9279327E-05 (-0.1540449E-06)
number of electron 559.9999907 magnetization
augmentation part 41.6842130 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.64329825
-Hartree energ DENC = -78046.26531724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03902835
PAW double counting = 82577.50042159 -82180.98103463
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.54495224
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87978906 eV
energy without entropy = -846.89138493 energy(sigma->0) = -846.88365435
--------------------------------------------------------------------------------------------------------
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 -90.3506 2 -90.3236 3 -90.2606 4 -89.9574 5 -90.1069
6 -90.2337 7 -90.4562 8 -90.2046 9 -90.2623 10 -90.3036
11 -89.9296 12 -90.4868 13 -90.2208 14 -90.3943 15 -90.4879
16 -90.3057 17 -91.2341 18 -89.9713 19 -90.4364 20 -90.2054
21 -90.5151 22 -90.2727 23 -90.1924 24 -90.7040 25 -89.9502
26 -90.6258 27 -90.1989 28 -91.2474 29 -90.8492 30 -90.6343
31 -90.6058 32 -75.4408 33 -76.3816 34 -76.1699 35 -76.0498
36 -76.4538 37 -76.1615 38 -76.1603 39 -75.9746 40 -76.0689
41 -76.2929 42 -76.0780 43 -75.7706 44 -76.2262 45 -76.3655
46 -76.2292 47 -76.7936 48 -75.4690 49 -76.0129 50 -76.1191
51 -76.2211 52 -76.4210 53 -76.2162 54 -76.1774 55 -76.2340
56 -76.0565 57 -76.3722 58 -76.0578 59 -76.3883 60 -76.1441
61 -76.0931 62 -76.5929 63 -75.4700 64 -76.5468 65 -76.1516
66 -76.9849 67 -76.5062 68 -76.4661 69 -76.1348 70 -76.6518
71 -76.0800 72 -76.4103 73 -76.0646 74 -76.5932 75 -76.3021
76 -76.8254 77 -76.3172 78 -76.4161 79 -75.4944 80 -76.1449
81 -76.1045 82 -76.6016 83 -76.4882 84 -76.2808 85 -76.1792
86 -76.9812 87 -76.0554 88 -76.5795 89 -76.0467 90 -76.5374
91 -76.2054 92 -76.3292 93 -76.2139 94 -76.4077 95 -76.5788
96 -76.5623 97 -76.3767 98 -76.4128 99 -76.0772 100 -76.3890
101 -74.4297 102 -38.9282 103 -40.6604 104 -38.9636 105 -40.6134
106 -38.9420 107 -40.7084 108 -38.9694 109 -40.6875 110 -40.5116
111 -40.3597 112 -40.6257 113 -40.2869 114 -40.1235 115 -40.6003
116 -38.4852 117 -38.4631
E-fermi : -1.0261 XC(G=0): -6.1406 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.1945 1.99999
281 2.5137 -0.00000
282 3.1295 -0.00000
283 3.6156 -0.00000
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288 4.5476 0.00000
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290 4.8264 0.00000
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300 5.5055 0.00000
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303 5.7133 0.00000
304 5.7448 0.00000
305 5.8529 0.00000
306 5.8918 0.00000
307 5.9471 0.00000
308 6.0118 0.00000
309 6.0780 0.00000
310 6.1180 0.00000
311 6.1880 0.00000
312 6.2109 0.00000
313 6.2316 0.00000
314 6.2433 0.00000
315 6.3072 0.00000
316 6.3367 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.215 26.814 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.814 37.422 -0.003 -0.000 -0.002 -0.005 -0.000 -0.003
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-0.000 -0.000 -0.000 7.989 -0.000 -0.001 14.910 -0.001
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.198 0.019 0.075 -0.081 -0.009 -0.033
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0.198 -0.116 5.978 0.059 -0.120 -1.968 -0.015 0.046
0.019 -0.013 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.022 5.975 0.046 -0.009 -1.964
-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.009 0.006 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 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 57753.10675 57666.92290-69286.57488 -71.11770 433.04446 -186.95238
Hartree 67669.67909 67352.57400-56975.86919 0.03079 467.25219 -122.31276
E(xc) -2611.09902 -2609.72087 -2611.22521 0.64822 -0.10766 -0.47206
Local ************************118356.62115 81.37219 -920.44064 275.15182
n-local -800.11702 -794.62873 -781.64193 -10.66797 -5.01311 0.79476
augment 335.18846 332.11442 329.94823 0.58592 1.76088 2.02721
Kinetic 10528.93201 10479.58721 10444.61976 6.90802 26.83470 28.68129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2444923 -23.3922832 -40.5248771 7.7594688 3.3308115 -3.0821181
in kB -12.4202014 -16.8480963 -29.1877038 5.5886925 2.3989891 -2.2198698
external PRESSURE = -19.4853338 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.476E+01 0.112E+02 0.736E+02 -.426E+01 -.103E+02 -.735E+02 -.466E+00 -.772E+00 -.185E-01 -.452E-04 -.106E-03 -.254E-03
0.238E+01 0.782E+01 0.232E+03 -.254E+01 -.762E+01 -.231E+03 0.767E-01 -.262E+00 -.297E+00 0.778E-05 -.342E-04 0.194E-03
0.468E+02 0.565E+02 -.456E+03 -.465E+02 -.577E+02 0.456E+03 -.341E+00 0.115E+01 0.507E-01 0.755E-04 -.230E-03 0.405E-03
0.241E+01 -.909E+01 0.508E+03 -.273E+01 0.118E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 -.160E-04 -.388E-04 0.162E-03
0.174E+02 -.796E+00 -.769E+02 -.146E+02 0.209E+01 0.774E+02 -.288E+01 -.778E+00 -.119E+01 -.780E-04 -.188E-04 -.416E-03
0.817E+01 0.283E+00 0.375E+03 -.799E+01 -.985E-01 -.376E+03 -.184E+00 -.172E+00 0.302E+00 -.297E-04 -.614E-04 0.450E-03
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0.900E+02 -.466E+02 0.892E+03 -.116E+03 0.422E+02 -.913E+03 0.262E+02 0.445E+01 0.205E+02 0.194E-03 -.341E-03 0.769E-04
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0.684E+02 -.481E+02 0.909E+03 -.898E+02 0.414E+02 -.934E+03 0.214E+02 0.665E+01 0.249E+02 0.572E-04 -.235E-03 -.147E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.208E-04 0.603E-04 -.210E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.566E-05 -.437E-04 -.281E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.140E-04 -.499E-04 -.605E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.211E-04 -.232E-04 -.399E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.155E-04 0.676E-04 -.138E-03
-.337E+02 0.376E+02 -.266E+02 0.395E+02 -.405E+02 0.221E+02 -.580E+01 0.287E+01 0.441E+01 0.292E-04 -.586E-04 -.134E-04
0.446E+02 0.550E+02 -.973E+02 -.504E+02 -.597E+02 0.941E+02 0.580E+01 0.468E+01 0.323E+01 -.215E-04 -.107E-03 0.385E-04
0.457E+02 -.771E+02 -.147E+03 -.506E+02 0.839E+02 0.146E+03 0.484E+01 -.675E+01 0.397E+00 -.109E-03 -.221E-04 0.139E-03
-.241E+02 0.750E+02 -.163E+03 0.265E+02 -.828E+02 0.164E+03 -.236E+01 0.778E+01 -.531E+00 0.426E-04 0.276E-05 0.262E-03
0.351E+02 0.187E+01 -.196E+03 -.396E+02 -.488E+01 0.202E+03 0.460E+01 0.304E+01 -.610E+01 0.728E-05 0.396E-04 0.314E-03
-.915E+02 -.307E+01 -.158E+03 0.994E+02 0.353E+01 0.159E+03 -.813E+01 -.370E+00 -.953E+00 -.595E-04 0.525E-04 0.178E-03
-.555E+02 0.145E+02 -.140E+03 0.630E+02 -.176E+02 0.142E+03 -.745E+01 0.323E+01 -.171E+01 -.149E-03 0.586E-04 0.141E-03
0.284E+02 -.281E+02 -.684E+02 -.293E+02 0.282E+02 0.608E+02 0.782E+00 -.687E-01 0.800E+01 -.799E-04 0.720E-04 0.319E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.321E+02 0.993E+02 0.334E-12 0.394E-12 -.526E-12 0.134E+03 0.322E+02 -.994E+02 -.584E-03 0.933E-03 0.241E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.033868 0.096586 0.021083
3.63426 1.19171 7.19257 -0.078893 -0.055825 -0.098020
2.93038 0.84793 14.24746 -0.015650 -0.005060 -0.048938
0.97123 3.85722 3.50329 -0.011113 -0.027289 -0.042780
0.90298 3.70573 10.83359 -0.081315 0.520593 -0.602445
3.41744 3.59745 5.35298 -0.004538 0.011878 -0.098630
3.35701 3.36527 12.56144 -0.020539 -0.013300 0.020093
1.24822 6.13428 8.94548 -0.102612 -0.188209 0.218809
3.69168 6.06675 7.18110 -0.040587 0.005100 0.021873
3.27430 5.74461 14.50550 0.085847 -0.027481 0.040444
1.09875 8.71490 3.43082 -0.001740 -0.012469 -0.057719
0.85291 8.51974 10.85694 0.487591 -0.337308 -0.008265
3.49687 8.47842 5.34982 -0.014303 -0.036253 -0.102994
3.37872 8.15290 12.63842 -0.004006 0.014031 -0.007130
6.08082 1.67149 9.05690 0.022276 -0.048662 -0.240146
8.46497 0.94761 7.21716 0.067442 -0.031730 -0.135338
7.92888 1.19576 14.45320 0.072758 0.004173 0.025751
5.80672 3.57953 3.47663 0.043378 -0.015135 -0.031117
5.83939 4.12208 10.79654 -0.267387 0.866363 -0.229903
8.24510 3.37049 5.37307 0.017599 0.063256 -0.102080
8.16694 3.44733 12.55502 0.031759 0.041720 0.019617
6.15272 6.59847 9.01979 -0.058874 -0.090015 0.091527
8.52731 5.87548 7.14392 0.068003 0.015765 0.005441
8.00302 6.39088 15.22135 -0.030607 -0.040297 0.002786
5.87792 8.45681 3.45466 0.041724 -0.007275 -0.021109
5.74215 8.99612 10.84903 0.389811 -0.653266 0.597159
8.34349 8.26946 5.30158 -0.000402 0.009991 -0.125437
8.20091 8.34943 12.75767 0.050812 0.068651 -0.008667
9.41608 3.77368 15.24891 0.011991 -0.043576 -0.024187
5.27873 2.07201 15.18185 0.068545 0.053339 -0.006355
5.59918 4.94768 16.25953 0.116034 0.018926 -0.090710
0.68906 0.15158 2.41805 -0.010500 -0.018783 0.026979
0.78567 0.28331 10.26951 -0.087246 -0.044993 0.047854
2.92915 2.34931 6.28508 0.005883 0.002056 0.045248
2.92156 1.81024 12.92240 -0.044917 0.013803 -0.035953
1.49618 2.62137 2.51760 0.004433 0.040278 0.017529
1.51343 2.69829 9.71899 -0.026541 -0.169545 -0.065594
4.06631 4.77389 6.27283 0.022609 -0.067489 -0.000915
3.49890 4.24455 13.93473 -0.010263 0.061785 0.032144
4.52441 3.01355 4.30959 0.028657 -0.022469 0.021586
4.36128 3.65678 11.25752 -0.475748 -0.665992 1.174062
2.16173 4.24702 4.55125 -0.035450 0.019998 0.028576
1.92826 3.96657 12.02834 0.029295 0.002199 0.003192
2.59657 0.68791 8.34404 0.015087 -0.004797 -0.000550
1.45266 0.69272 14.91311 -0.009775 -0.024539 -0.006751
0.12807 1.41329 7.87155 -0.025769 0.023501 -0.004458
8.72435 2.25969 15.43513 -0.032195 -0.004354 -0.015060
0.48642 5.07362 2.56712 -0.004476 -0.018852 0.031188
0.68239 5.13945 10.10047 -0.279922 0.154590 -0.457799
2.99592 7.23511 6.28094 -0.013080 0.045557 0.000790
3.77786 6.71334 13.27617 -0.074345 -0.045205 0.015788
1.60715 7.43449 2.49554 0.003286 0.004766 0.028724
1.39514 7.58721 9.65202 -0.059838 0.124476 -0.033448
4.10124 9.67208 6.28252 0.020836 -0.020287 0.034576
3.65772 9.20183 13.84641 -0.033238 -0.002255 -0.009887
4.63566 7.89038 4.34491 0.009994 0.003502 0.040980
4.27747 8.48321 11.32740 0.204673 -0.060996 -0.050159
2.26703 9.11407 4.49902 -0.012363 0.025032 0.042469
1.82681 8.35999 12.16413 0.003484 -0.006504 0.026416
2.69151 5.62938 8.39388 0.064822 0.017409 -0.062519
0.27148 6.26216 7.65740 -0.014332 0.058673 -0.075599
9.01510 5.24484 15.91936 0.070727 -0.108630 0.034097
5.42859 9.62889 2.44543 0.011833 -0.014142 0.019940
5.59987 0.78541 10.34024 0.072212 -0.059758 0.257375
7.95691 1.90265 6.00586 -0.025710 0.018631 0.051408
7.65229 1.96539 13.03106 -0.005062 0.006542 0.002363
6.33020 2.31104 2.53359 -0.014555 0.026423 0.015039
6.41125 3.16724 9.60722 0.082790 -0.050737 0.208503
8.55761 4.33848 6.64003 -0.013056 -0.085970 -0.024407
9.00059 4.17930 13.72257 0.040121 0.002739 0.017754
9.49345 3.21236 4.35201 0.045894 -0.033322 0.011705
9.21417 3.18482 11.40914 1.095220 -0.319220 -1.745393
6.97112 3.95283 4.55476 -0.038139 0.012727 0.023830
6.87363 4.24978 12.05012 0.021500 -0.012551 0.006693
7.38561 0.95345 8.42688 -0.094595 0.027209 0.092880
6.50329 0.94832 15.23761 0.069942 -0.114427 -0.021296
4.94423 1.81539 7.91366 0.082584 0.017096 0.100025
3.82339 1.44240 15.49405 -0.101635 0.011081 0.022874
5.39188 4.76836 2.47371 -0.006509 -0.005924 -0.001143
5.71996 5.64559 10.25988 -0.202332 0.060902 -0.333285
8.04192 6.78240 5.88734 -0.033646 0.037313 0.012777
8.22121 7.01119 13.70826 0.065790 0.035312 -0.140212
6.37031 7.17392 2.51569 0.011815 0.021223 0.020917
6.31022 8.09821 9.62411 -0.005030 0.134276 -0.029163
8.65981 9.20799 6.59356 0.012405 -0.017253 0.033015
8.64207 9.54591 13.90926 0.020296 -0.018971 -0.029262
9.59077 8.13619 4.28109 0.057830 -0.027822 0.028995
9.11864 8.07752 11.38299 -0.659827 0.500899 1.599413
7.07350 8.86620 4.48648 -0.047653 0.039210 0.009346
6.75235 8.83542 12.16470 -0.020728 -0.019792 -0.026602
7.55532 6.06459 8.42570 -0.027863 -0.005673 0.007778
6.59107 5.58404 15.12953 -0.009416 -0.075631 -0.148865
5.06044 6.64361 7.82687 0.015928 0.023796 -0.034033
4.17651 5.70327 15.90792 0.042106 -0.040533 0.020937
5.52206 3.31871 16.17403 0.096456 0.052175 -0.088076
5.26425 2.56473 13.60806 -0.091593 -0.040834 -0.119771
8.07108 7.56571 16.35787 -0.054528 -0.053680 0.007363
1.19604 3.55872 15.75945 0.006299 0.016869 -0.009896
1.78800 6.32328 14.84656 0.073313 -0.083091 0.050830
6.20513 5.19497 17.77389 -0.120706 0.210356 -0.153138
3.92008 6.43532 18.56250 -0.405114 0.268548 0.201220
0.99677 1.09538 2.51430 0.003754 -0.015504 -0.014857
1.93781 2.90544 1.70088 0.007951 -0.015528 -0.007455
0.92650 5.96792 2.56807 0.010692 0.011045 -0.013083
2.03831 7.68318 1.66149 0.000934 -0.016675 0.001023
5.76374 0.82128 2.53251 0.003669 -0.014793 -0.029396
6.70644 2.57656 1.67841 0.000291 -0.011901 0.000214
5.76637 5.69054 2.53888 0.013913 0.018041 -0.013087
6.75992 7.42664 1.66255 0.004087 -0.020130 0.001657
6.00277 2.19402 13.07634 0.014131 -0.029285 -0.051199
0.76794 0.12939 14.50094 -0.010784 -0.001058 0.004821
7.49576 8.34453 16.28033 -0.007932 -0.026882 -0.023895
1.45860 2.61651 15.80902 0.008054 -0.002293 0.000937
1.26181 5.94305 15.57466 0.147532 0.027897 0.067358
7.17682 5.23452 17.85381 -0.174722 0.082582 -0.018387
4.79835 6.05358 18.73639 0.045829 0.032510 0.022991
3.85795 6.42979 17.58420 -0.124694 0.068817 0.337806
-----------------------------------------------------------------------------------
total drift: 0.017105 0.076388 -0.018976
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8797890617 eV
energy without entropy= -846.8913849295 energy(sigma->0) = -846.88365435
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.989 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.473 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.960 0.485 2.066
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.115
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 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.949 0.473 2.041
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.942
29 0.624 0.957 0.474 2.055
30 0.630 0.986 0.503 2.119
31 0.623 0.963 0.485 2.071
32 1.239 2.972 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 4.221
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 1.235 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.971 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.985 0.006 4.225
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 2.991 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.990 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.196
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 2.993 0.007 4.242
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 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 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 1.241 2.957 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.244 2.973 0.008 4.225
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 1.230 2.978 0.005 4.213
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 1.239 2.960 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.987 0.006 4.233
93 1.231 3.007 0.005 4.242
94 1.236 2.970 0.006 4.212
95 1.234 2.996 0.005 4.235
96 1.244 2.987 0.010 4.241
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.242 2.962 0.010 4.214
100 1.240 2.962 0.010 4.212
101 1.248 2.942 0.015 4.205
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 0.152 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 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.156 0.006 0.000 0.162
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.12 239.35 16.13 363.60
total amount of memory used by VASP MPI-rank0 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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): 1085.604
User time (sec): 901.141
System time (sec): 184.463
Elapsed time (sec): 1086.287
Maximum memory used (kb): 942204.
Average memory used (kb): N/A
Minor page faults: 282367
Major page faults: 0
Voluntary context switches: 22263