iterations/neb0_image03_iter64_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 18:54:01
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 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.345 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 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- 55 1.62 57 1.62 51 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 0.123 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 0.655 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- 82 1.64 90 1.64 88 1.67 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.575 0.508 0.693- 92 1.63 95 1.63 100 1.64 94 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 0.299 0.186 0.551- 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 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.149 0.071 0.636- 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 1.63 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 0.857 0.519- 14 1.63 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 1.66 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.202 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 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.661- 30 1.62 3 1.65
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 0.845 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 1.67
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 0.677 0.572 0.645- 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 0.568 0.341 0.690- 30 1.61 31 1.63
96 0.540 0.262 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 0.184 0.649 0.634- 114 0.98 10 1.63
100 0.636 0.536 0.758- 115 0.97 31 1.64
101 0.401 0.659 0.793- 117 0.97 116 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 0.078 0.013 0.619- 45 0.98
112 0.769 0.856 0.695- 97 0.97
113 0.150 0.268 0.675- 98 0.98
114 0.132 0.610 0.665- 99 0.98
115 0.735 0.539 0.762- 100 0.97
116 0.494 0.623 0.800- 101 0.98
117 0.396 0.659 0.752- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.300402410 0.087033000 0.608034340
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344131370 0.345049430 0.536134530
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336176120 0.589696510 0.619013550
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346588970 0.836797260 0.539434450
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813850590 0.122903560 0.617021050
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838275180 0.354034920 0.535964920
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.821383090 0.655338540 0.649547610
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841879730 0.856978620 0.544564060
0.966479800 0.387201160 0.650935170
0.541971190 0.212860080 0.647921270
0.575013660 0.508079590 0.693489290
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.299174280 0.185557130 0.551407350
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358582310 0.436015880 0.594625060
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197923710 0.407079570 0.513340070
0.266469850 0.070596270 0.356161400
0.148773260 0.070896160 0.636416680
0.013143400 0.145037230 0.335993460
0.895188740 0.232103970 0.658877420
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387639990 0.688803440 0.566505350
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375039880 0.944446680 0.590952400
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187407330 0.857133800 0.519202430
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925449270 0.537990020 0.679551710
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785340800 0.201957300 0.556316760
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.924179790 0.428996410 0.585761900
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705452500 0.436254440 0.514384030
0.757940430 0.097847130 0.359697430
0.667456490 0.096885150 0.650300160
0.507396410 0.186302410 0.337791170
0.392017960 0.148370410 0.661246000
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.844559140 0.719711590 0.585023430
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886904390 0.979811220 0.593689390
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692983060 0.906670630 0.519275240
0.775356140 0.622372230 0.359647080
0.676971580 0.571940780 0.645191530
0.519321740 0.681792840 0.334086530
0.428953780 0.585495090 0.678869120
0.567795720 0.340889760 0.690054330
0.539609370 0.262225590 0.580530430
0.827923630 0.775773360 0.698151220
0.123032460 0.365221860 0.672561120
0.183809890 0.649246790 0.634017210
0.635740070 0.536074740 0.757860290
0.401099960 0.658587660 0.793018650
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
0.616000340 0.224797850 0.557943710
0.078324080 0.013123760 0.618937700
0.769375300 0.856098320 0.694880370
0.149787250 0.268459150 0.674748060
0.131549290 0.609626810 0.665457110
0.735145710 0.538812440 0.761725160
0.493708340 0.622940070 0.800213680
0.396227670 0.658820050 0.751844890
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
0.30040241 0.08703300 0.60803434
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34413137 0.34504943 0.53613453
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33617612 0.58969651 0.61901355
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34658897 0.83679726 0.53943445
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81385059 0.12290356 0.61702105
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83827518 0.35403492 0.53596492
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82138309 0.65533854 0.64954761
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84187973 0.85697862 0.54456406
0.96647980 0.38720116 0.65093517
0.54197119 0.21286008 0.64792127
0.57501366 0.50807959 0.69348929
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29917428 0.18555713 0.55140735
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35858231 0.43601588 0.59462506
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19792371 0.40707957 0.51334007
0.26646985 0.07059627 0.35616140
0.14877326 0.07089616 0.63641668
0.01314340 0.14503723 0.33599346
0.89518874 0.23210397 0.65887742
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38763999 0.68880344 0.56650535
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37503988 0.94444668 0.59095240
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18740733 0.85713380 0.51920243
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92544927 0.53799002 0.67955171
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78534080 0.20195730 0.55631676
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92417979 0.42899641 0.58576190
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70545250 0.43625444 0.51438403
0.75794043 0.09784713 0.35969743
0.66745649 0.09688515 0.65030016
0.50739641 0.18630241 0.33779117
0.39201796 0.14837041 0.66124600
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84455914 0.71971159 0.58502343
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88690439 0.97981122 0.59368939
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69298306 0.90667063 0.51927524
0.77535614 0.62237223 0.35964708
0.67697158 0.57194078 0.64519153
0.51932174 0.68179284 0.33408653
0.42895378 0.58549509 0.67886912
0.56779572 0.34088976 0.69005433
0.53960937 0.26222559 0.58053043
0.82792363 0.77577336 0.69815122
0.12303246 0.36522186 0.67256112
0.18380989 0.64924679 0.63401721
0.63574007 0.53607474 0.75786029
0.40109996 0.65858766 0.79301865
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
0.61600034 0.22479785 0.55794371
0.07832408 0.01312376 0.61893770
0.76937530 0.85609832 0.69488037
0.14978725 0.26845915 0.67474806
0.13154929 0.60962681 0.66545711
0.73514571 0.53881244 0.76172516
0.49370834 0.62294007 0.80021368
0.39622767 0.65882005 0.75184489
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.92721721 0.84807740 14.24483395
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35332619 3.36227206 12.56038821
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27580769 5.74619150 14.50205137
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37727383 8.15402028 12.63769768
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93042058 1.19761162 14.45537171
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16842160 3.44982955 12.55641464
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.00381967 6.38582844 15.21739355
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20354549 8.35067391 12.75787254
9.41768844 3.77301201 15.24990086
5.28114071 2.07417673 15.17929218
5.60311711 4.95089011 16.24684517
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.91524992 1.80812805 12.91819495
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49414077 4.24867826 13.93068563
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92863197 3.96671360 12.02636689
2.59656749 0.68791265 8.34403531
1.44969425 0.69083487 14.90976633
0.12807350 1.41328918 7.87154726
8.72300554 2.26169536 15.43596935
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77728811 6.71192114 13.27190606
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.65450860 9.20299067 13.84464372
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82615699 8.35218603 12.16370839
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01787383 5.24234691 15.92032001
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65261206 1.96793656 13.03321103
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.00550361 4.18027830 13.72304235
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87415490 4.25100286 12.05082445
7.38561409 0.95345375 8.42687629
6.50390962 0.94407990 15.23502405
4.94423299 1.81539030 7.91366344
3.81994845 1.44576875 15.49145969
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.22965452 7.01310004 13.70574171
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64228019 9.54759407 13.90876505
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75264869 8.83488875 12.16541415
7.55531834 6.06459417 8.42569670
6.59662771 5.57317398 15.11534070
5.06043722 6.64360761 7.82687232
4.17986290 5.70525152 15.90432851
5.53278319 3.32173891 16.16637203
5.25812638 2.55521006 13.60048114
8.06755279 7.55938387 16.35606337
1.19886766 3.55883867 15.75654670
1.79110239 6.32646848 14.85355231
6.19485468 5.22368381 17.75490836
3.90844636 6.41748891 18.57858717
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
6.00250443 2.19050219 13.07132670
0.76321490 0.12788212 14.50027438
7.49703912 8.34209598 16.27943495
1.45957490 2.61595186 15.80778163
1.28185838 5.94039872 15.59011623
7.16349504 5.25036084 17.84545330
4.81085205 6.07012738 18.74715003
3.86096921 6.41975339 17.61398149
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
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) : 0.4236699E+04 (-0.2386823E+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 = 46184.48421173
-Hartree energ DENC = -76286.77470384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19648879
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01625235
eigenvalues EBANDS = -1934.28313452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.69903092 eV
energy without entropy = 4236.68277857 energy(sigma->0) = 4236.69361347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4668011E+04 (-0.4568690E+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 = 46184.48421173
-Hartree energ DENC = -76286.77470384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19648879
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02152743
eigenvalues EBANDS = -6602.29959211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.31215159 eV
energy without entropy = -431.33367902 energy(sigma->0) = -431.31932740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5119397E+03 (-0.5097524E+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 = 46184.48421173
-Hartree energ DENC = -76286.77470384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19648879
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01281795
eigenvalues EBANDS = -7114.23058816
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.25185712 eV
energy without entropy = -943.26467507 energy(sigma->0) = -943.25612977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215693E+02 (-0.1211170E+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 = 46184.48421173
-Hartree energ DENC = -76286.77470384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19648879
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01264927
eigenvalues EBANDS = -7126.38734669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.40878434 eV
energy without entropy = -955.42143361 energy(sigma->0) = -955.41300076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3988329E+00 (-0.3983013E+00)
number of electron 559.9999832 magnetization
augmentation part 51.8931460 magnetization
Broyden mixing:
rms(total) = 0.81282E+01 rms(broyden)= 0.81226E+01
rms(prec ) = 0.84396E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46184.48421173
-Hartree energ DENC = -76286.77470384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19648879
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01261260
eigenvalues EBANDS = -7126.78614292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.80761723 eV
energy without entropy = -955.82022983 energy(sigma->0) = -955.81182143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080734E+03 (-0.4704089E+02)
number of electron 559.9999864 magnetization
augmentation part 42.2579416 magnetization
Broyden mixing:
rms(total) = 0.37656E+01 rms(broyden)= 0.37633E+01
rms(prec ) = 0.37983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
1.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46184.48421173
-Hartree energ DENC = -77589.62985606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.13355045
PAW double counting = 45933.10775880 -45536.48762681
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5776.07104682
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.73424191 eV
energy without entropy = -847.74583773 energy(sigma->0) = -847.73810718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4669227E+00 (-0.1448402E+01)
number of electron 559.9999866 magnetization
augmentation part 41.5745910 magnetization
Broyden mixing:
rms(total) = 0.14616E+01 rms(broyden)= 0.14614E+01
rms(prec ) = 0.14896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46184.48421173
-Hartree energ DENC = -77796.95755193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.32591704
PAW double counting = 65643.64011883 -65246.70947180
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.77930995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.26731921 eV
energy without entropy = -847.27891507 energy(sigma->0) = -847.27118450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3338920E+00 (-0.9683653E-01)
number of electron 559.9999865 magnetization
augmentation part 41.7885259 magnetization
Broyden mixing:
rms(total) = 0.59318E+00 rms(broyden)= 0.59316E+00
rms(prec ) = 0.61044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
1.0865 1.0865 2.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46184.48421173
-Hartree energ DENC = -77892.12077171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.27373855
PAW double counting = 75689.27348821 -75292.40478119
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.16807967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93342722 eV
energy without entropy = -846.94502308 energy(sigma->0) = -846.93729251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4692218E-01 (-0.4068754E-01)
number of electron 559.9999865 magnetization
augmentation part 41.7133752 magnetization
Broyden mixing:
rms(total) = 0.85402E-01 rms(broyden)= 0.85356E-01
rms(prec ) = 0.96005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4999
2.5216 1.0376 1.0376 1.4031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46184.48421173
-Hartree energ DENC = -78014.61906987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17770901
PAW double counting = 83530.80597835 -83134.51480288
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5370.94929823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88650504 eV
energy without entropy = -846.89810091 energy(sigma->0) = -846.89037033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6660686E-02 (-0.7398509E-02)
number of electron 559.9999865 magnetization
augmentation part 41.6699907 magnetization
Broyden mixing:
rms(total) = 0.59742E-01 rms(broyden)= 0.59713E-01
rms(prec ) = 0.67899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
2.5542 1.6575 1.0268 1.0268 0.6454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46184.48421173
-Hartree energ DENC = -78037.37209032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73642876
PAW double counting = 83109.70766563 -82713.38052124
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5348.79762715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89316573 eV
energy without entropy = -846.90476159 energy(sigma->0) = -846.89703102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6469203E-04 (-0.6724761E-03)
number of electron 559.9999865 magnetization
augmentation part 41.6836214 magnetization
Broyden mixing:
rms(total) = 0.34062E-01 rms(broyden)= 0.34059E-01
rms(prec ) = 0.42839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
2.5075 2.2327 1.0340 1.0340 1.0074 1.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46184.48421173
-Hartree energ DENC = -78047.57515497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83638461
PAW double counting = 82899.10165193 -82502.69409510
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5338.77486609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89310104 eV
energy without entropy = -846.90469690 energy(sigma->0) = -846.89696632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1454350E-02 (-0.6959170E-03)
number of electron 559.9999865 magnetization
augmentation part 41.6838818 magnetization
Broyden mixing:
rms(total) = 0.11886E-01 rms(broyden)= 0.11875E-01
rms(prec ) = 0.20979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
2.9419 2.5220 1.1446 1.1446 0.9007 0.9207 0.9207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46184.48421173
-Hartree energ DENC = -78064.01126606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97702922
PAW double counting = 82577.00618805 -82180.53314963
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5322.54633556
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89455539 eV
energy without entropy = -846.90615125 energy(sigma->0) = -846.89842067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3726380E-02 (-0.4509568E-03)
number of electron 559.9999865 magnetization
augmentation part 41.6890475 magnetization
Broyden mixing:
rms(total) = 0.13546E-01 rms(broyden)= 0.13540E-01
rms(prec ) = 0.17660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
3.1171 2.5420 1.1323 1.1323 1.1468 1.1468 0.8948 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46184.48421173
-Hartree energ DENC = -78076.33731166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04549766
PAW double counting = 82473.46404098 -82076.94116860
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5310.34231874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89828177 eV
energy without entropy = -846.90987763 energy(sigma->0) = -846.90214705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4437148E-02 (-0.2986332E-03)
number of electron 559.9999865 magnetization
augmentation part 41.6889397 magnetization
Broyden mixing:
rms(total) = 0.94230E-02 rms(broyden)= 0.94147E-02
rms(prec ) = 0.12252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5794
3.4500 2.4834 2.0559 1.1279 1.1279 0.8998 1.0400 1.0148 1.0148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46184.48421173
-Hartree energ DENC = -78083.49640702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06925197
PAW double counting = 82523.20644789 -82126.68194648
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5303.21304388
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90271891 eV
energy without entropy = -846.91431478 energy(sigma->0) = -846.90658420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4665005E-02 (-0.1098380E-03)
number of electron 559.9999865 magnetization
augmentation part 41.6864727 magnetization
Broyden mixing:
rms(total) = 0.33449E-02 rms(broyden)= 0.33388E-02
rms(prec ) = 0.53969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7030
4.7708 2.7549 2.4961 1.0880 1.0880 1.0722 1.0722 0.9041 0.9041 0.8792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46184.48421173
-Hartree energ DENC = -78091.24973068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10358345
PAW double counting = 82611.52362208 -82215.00741221
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5295.49042515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90738392 eV
energy without entropy = -846.91897979 energy(sigma->0) = -846.91124921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2529381E-02 (-0.4470047E-04)
number of electron 559.9999865 magnetization
augmentation part 41.6853715 magnetization
Broyden mixing:
rms(total) = 0.36797E-02 rms(broyden)= 0.36782E-02
rms(prec ) = 0.43685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
5.3249 2.8305 2.4679 1.0458 1.0458 1.2508 1.0107 1.0107 1.1021 0.8590
0.9389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46184.48421173
-Hartree energ DENC = -78095.72487996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10860944
PAW double counting = 82638.46728782 -82241.95538548
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.01852372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90991330 eV
energy without entropy = -846.92150917 energy(sigma->0) = -846.91377859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1095976E-02 (-0.2139018E-04)
number of electron 559.9999865 magnetization
augmentation part 41.6854157 magnetization
Broyden mixing:
rms(total) = 0.25312E-02 rms(broyden)= 0.25294E-02
rms(prec ) = 0.30082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7061
5.6092 2.8141 2.4568 1.4076 1.0097 1.0097 1.1897 1.1897 1.0489 1.0489
0.8445 0.8445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46184.48421173
-Hartree energ DENC = -78096.87901879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10307465
PAW double counting = 82621.57951814 -82225.06839239
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.85916948
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91100927 eV
energy without entropy = -846.92260514 energy(sigma->0) = -846.91487456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.6913280E-03 (-0.3132120E-05)
number of electron 559.9999865 magnetization
augmentation part 41.6857329 magnetization
Broyden mixing:
rms(total) = 0.13468E-02 rms(broyden)= 0.13466E-02
rms(prec ) = 0.17370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8503
6.7611 3.1570 2.4935 2.4935 0.9735 0.9735 1.1759 1.1759 1.0197 1.0197
0.9711 0.9711 0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46184.48421173
-Hartree energ DENC = -78097.55262455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09992944
PAW double counting = 82611.19422291 -82214.68331566
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.18289134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91170060 eV
energy without entropy = -846.92329647 energy(sigma->0) = -846.91556589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5646353E-03 (-0.4065097E-05)
number of electron 559.9999865 magnetization
augmentation part 41.6860457 magnetization
Broyden mixing:
rms(total) = 0.67502E-03 rms(broyden)= 0.67420E-03
rms(prec ) = 0.84433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8524
7.0566 3.4209 2.6151 2.4771 0.9887 0.9887 1.1992 1.1992 1.0247 1.0247
1.1020 1.1020 0.8677 0.8677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46184.48421173
-Hartree energ DENC = -78098.29169340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09748259
PAW double counting = 82605.17164347 -82208.66152917
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.44114733
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91226524 eV
energy without entropy = -846.92386111 energy(sigma->0) = -846.91613053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1133820E-03 (-0.3076949E-05)
number of electron 559.9999865 magnetization
augmentation part 41.6857752 magnetization
Broyden mixing:
rms(total) = 0.65216E-03 rms(broyden)= 0.65109E-03
rms(prec ) = 0.73257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8205
7.3296 3.5970 2.8187 2.4802 1.2301 1.2301 0.9830 0.9830 1.2382 1.0190
1.0190 0.9102 0.9102 0.7795 0.7795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46184.48421173
-Hartree energ DENC = -78098.47597487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10014890
PAW double counting = 82606.48803019 -82209.97795405
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.25960739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91237862 eV
energy without entropy = -846.92397449 energy(sigma->0) = -846.91624391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3964300E-04 (-0.3483091E-06)
number of electron 559.9999865 magnetization
augmentation part 41.6859176 magnetization
Broyden mixing:
rms(total) = 0.57476E-03 rms(broyden)= 0.57472E-03
rms(prec ) = 0.62244E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8231
7.3731 3.7803 2.8232 2.4520 1.7413 1.2037 1.2037 1.0519 1.0519 0.8567
0.8773 0.8773 0.9658 0.9658 0.9728 0.9728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46184.48421173
-Hartree energ DENC = -78098.53775002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09997499
PAW double counting = 82605.49314380 -82208.98195014
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.19881549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91241826 eV
energy without entropy = -846.92401413 energy(sigma->0) = -846.91628355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2006112E-04 (-0.2046743E-06)
number of electron 559.9999865 magnetization
augmentation part 41.6859561 magnetization
Broyden mixing:
rms(total) = 0.26575E-03 rms(broyden)= 0.26565E-03
rms(prec ) = 0.30120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8985
7.7248 4.6611 2.9502 2.4961 2.2842 0.9892 0.9892 1.1698 1.1698 1.0005
1.0005 1.1002 1.0229 1.0229 0.9933 0.8504 0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46184.48421173
-Hartree energ DENC = -78098.58603833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10053381
PAW double counting = 82607.84914545 -82211.33740761
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.15165024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91243832 eV
energy without entropy = -846.92403419 energy(sigma->0) = -846.91630361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9125302E-05 (-0.1554425E-06)
number of electron 559.9999865 magnetization
augmentation part 41.6859561 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46184.48421173
-Hartree energ DENC = -78098.65495444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10142476
PAW double counting = 82608.49763472 -82211.98565501
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.08387608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91244745 eV
energy without entropy = -846.92404332 energy(sigma->0) = -846.91631274
--------------------------------------------------------------------------------------------------------
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 -90.3463 2 -90.3185 3 -90.2596 4 -89.9552 5 -90.0971
6 -90.2298 7 -90.4534 8 -90.1959 9 -90.2559 10 -90.2797
11 -89.9275 12 -90.4823 13 -90.2169 14 -90.3844 15 -90.4806
16 -90.3007 17 -91.2316 18 -89.9693 19 -90.4265 20 -90.2015
21 -90.5115 22 -90.2640 23 -90.1863 24 -90.7162 25 -89.9483
26 -90.6161 27 -90.1951 28 -91.2301 29 -90.8400 30 -90.6603
31 -90.5839 32 -75.4396 33 -76.3813 34 -76.1654 35 -76.0554
36 -76.4524 37 -76.1547 38 -76.1552 39 -75.9707 40 -76.0660
41 -76.2710 42 -76.0749 43 -75.7701 44 -76.2212 45 -76.3617
46 -76.2245 47 -76.8136 48 -75.4675 49 -76.0033 50 -76.1140
51 -76.2106 52 -76.4197 53 -76.2055 54 -76.1728 55 -76.2401
56 -76.0536 57 -76.3622 58 -76.0548 59 -76.3882 60 -76.1363
61 -76.0860 62 -76.5818 63 -75.4691 64 -76.5388 65 -76.1473
66 -76.9771 67 -76.5053 68 -76.4575 69 -76.1297 70 -76.6482
71 -76.0770 72 -76.4021 73 -76.0616 74 -76.5829 75 -76.2958
76 -76.8263 77 -76.3110 78 -76.4045 79 -75.4933 80 -76.1340
81 -76.0997 82 -76.5912 83 -76.4875 84 -76.2716 85 -76.1746
86 -76.9760 87 -76.0525 88 -76.5699 89 -76.0439 90 -76.5168
91 -76.1979 92 -76.3534 93 -76.2066 94 -76.3856 95 -76.6117
96 -76.5674 97 -76.3822 98 -76.4121 99 -76.0594 100 -76.4290
101 -74.4493 102 -38.9270 103 -40.6594 104 -38.9622 105 -40.6126
106 -38.9411 107 -40.7081 108 -38.9684 109 -40.6874 110 -40.4998
111 -40.3571 112 -40.6279 113 -40.2850 114 -40.1122 115 -40.6635
116 -38.3983 117 -38.6496
E-fermi : -1.0419 XC(G=0): -6.1400 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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279 -2.4274 2.00000
280 -1.2102 1.99998
281 2.5173 -0.00000
282 3.1311 -0.00000
283 3.6196 -0.00000
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304 5.7422 0.00000
305 5.8530 0.00000
306 5.8971 0.00000
307 5.9553 0.00000
308 6.0133 0.00000
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310 6.1246 0.00000
311 6.1927 0.00000
312 6.2128 0.00000
313 6.2305 0.00000
314 6.2506 0.00000
315 6.3136 0.00000
316 6.3386 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
19.214 26.813 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.813 37.421 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
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-0.000 -0.000 -0.000 7.989 -0.000 -0.001 14.910 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.910
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 -0.014 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 57812.86177 57712.00207-69340.56815 -65.42576 440.74317 -193.97018
Hartree 67730.06031 67399.88329-57031.17025 2.11860 470.86794 -127.80879
E(xc) -2611.16068 -2609.80967 -2611.30499 0.65691 -0.11631 -0.47745
Local ************************118466.71759 74.51873 -931.59460 287.75198
n-local -800.11314 -794.42350 -781.77124 -10.60805 -4.71480 0.83170
augment 335.16708 332.13893 329.92513 0.52907 1.73163 2.02285
Kinetic 10528.94452 10480.18349 10445.10046 6.09695 26.29460 28.67949
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4417793 -23.2309219 -39.4742622 7.8864512 3.2116244 -2.9704048
in kB -12.5622956 -16.7318772 -28.4310072 5.6801505 2.3131456 -2.1394092
external PRESSURE = -19.2417267 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
-----------------------------------------------------------------------------------------------
0.481E+01 0.113E+02 0.737E+02 -.430E+01 -.104E+02 -.737E+02 -.469E+00 -.779E+00 -.165E-01 -.461E-04 -.107E-03 -.253E-03
0.237E+01 0.783E+01 0.232E+03 -.252E+01 -.762E+01 -.231E+03 0.752E-01 -.262E+00 -.298E+00 0.485E-05 -.336E-04 0.191E-03
0.463E+02 0.562E+02 -.457E+03 -.460E+02 -.574E+02 0.457E+03 -.318E+00 0.122E+01 0.124E+00 0.685E-04 -.237E-03 0.412E-03
0.241E+01 -.908E+01 0.508E+03 -.274E+01 0.118E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 -.552E-05 -.447E-04 0.175E-03
0.178E+02 -.716E+00 -.765E+02 -.150E+02 0.202E+01 0.771E+02 -.293E+01 -.788E+00 -.124E+01 -.821E-04 -.308E-04 -.422E-03
0.817E+01 0.288E+00 0.375E+03 -.799E+01 -.102E+00 -.376E+03 -.184E+00 -.172E+00 0.300E+00 -.334E-04 -.599E-04 0.446E-03
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0.772E+02 0.875E+02 -.861E+03 -.804E+02 -.710E+02 0.892E+03 0.314E+01 -.165E+02 -.301E+02 0.252E-03 -.435E-03 0.673E-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 0.220E-03 -.350E-03 0.815E-04
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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 0.234E-04 0.606E-04 -.216E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.103E-04 -.327E-04 -.278E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.168E-04 -.455E-04 -.717E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.156E-04 -.118E-04 -.473E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.171E-04 0.685E-04 -.144E-03
-.340E+02 0.373E+02 -.267E+02 0.398E+02 -.401E+02 0.223E+02 -.582E+01 0.281E+01 0.438E+01 0.242E-04 -.528E-04 -.106E-04
0.445E+02 0.550E+02 -.976E+02 -.503E+02 -.597E+02 0.944E+02 0.581E+01 0.468E+01 0.321E+01 -.178E-04 -.994E-04 0.444E-04
0.453E+02 -.775E+02 -.147E+03 -.501E+02 0.842E+02 0.146E+03 0.480E+01 -.678E+01 0.388E+00 -.104E-03 -.268E-04 0.140E-03
-.240E+02 0.751E+02 -.164E+03 0.264E+02 -.829E+02 0.164E+03 -.234E+01 0.778E+01 -.543E+00 0.423E-04 0.992E-06 0.264E-03
0.344E+02 0.245E+01 -.198E+03 -.388E+02 -.552E+01 0.204E+03 0.447E+01 0.310E+01 -.619E+01 0.126E-04 0.403E-04 0.312E-03
-.916E+02 -.221E+01 -.159E+03 0.998E+02 0.257E+01 0.160E+03 -.820E+01 -.276E+00 -.105E+01 -.488E-04 0.517E-04 0.177E-03
-.564E+02 0.110E+02 -.140E+03 0.635E+02 -.137E+02 0.141E+03 -.737E+01 0.283E+01 -.159E+01 -.146E-03 0.529E-04 0.135E-03
0.275E+02 -.279E+02 -.657E+02 -.284E+02 0.282E+02 0.568E+02 0.682E+00 -.117E+00 0.845E+01 -.808E-04 0.656E-04 0.302E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.332E+02 0.983E+02 0.647E-12 0.178E-12 0.995E-13 0.136E+03 0.332E+02 -.983E+02 -.471E-03 0.959E-03 0.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.036643 0.102811 0.017639
3.63426 1.19171 7.19257 -0.077566 -0.055143 -0.096016
2.92722 0.84808 14.24483 -0.009834 0.021998 -0.013585
0.97123 3.85722 3.50329 -0.011066 -0.027213 -0.039864
0.90298 3.70573 10.83359 -0.110205 0.519896 -0.638491
3.41744 3.59745 5.35298 -0.004343 0.012566 -0.095373
3.35333 3.36227 12.56039 0.075671 0.041220 0.000102
1.24822 6.13428 8.94548 -0.102128 -0.185931 0.223620
3.69168 6.06675 7.18110 -0.040461 0.005134 0.026421
3.27581 5.74619 14.50205 0.053867 0.034333 0.115419
1.09875 8.71490 3.43082 -0.001767 -0.012600 -0.054645
0.85291 8.51974 10.85694 0.479657 -0.361959 -0.018339
3.49687 8.47842 5.34982 -0.014491 -0.036896 -0.099648
3.37727 8.15402 12.63770 0.047335 -0.059205 -0.024227
6.08082 1.67149 9.05690 0.022050 -0.046788 -0.236280
8.46497 0.94761 7.21716 0.065845 -0.031866 -0.133154
7.93042 1.19761 14.45537 0.045967 -0.045486 -0.052622
5.80672 3.57953 3.47663 0.043141 -0.014963 -0.027686
5.83939 4.12208 10.79654 -0.270685 0.866165 -0.205514
8.24510 3.37049 5.37307 0.017705 0.063596 -0.098826
8.16842 3.44983 12.55641 0.029338 0.031715 0.005108
6.15272 6.59847 9.01979 -0.059687 -0.090735 0.096888
8.52731 5.87548 7.14392 0.068454 0.016507 0.009566
8.00382 6.38583 15.21739 0.075101 0.006609 -0.049425
5.87792 8.45681 3.45466 0.041529 -0.007234 -0.017482
5.74215 8.99612 10.84903 0.405419 -0.659368 0.618955
8.34349 8.26946 5.30158 -0.000398 0.009132 -0.122190
8.20355 8.35067 12.75787 -0.005631 0.095130 -0.043381
9.41769 3.77301 15.24990 0.041596 -0.011235 -0.045271
5.28114 2.07418 15.17929 -0.048735 -0.104863 -0.062040
5.60312 4.95089 16.24685 -0.047171 0.020468 -0.130201
0.68906 0.15158 2.41805 -0.010667 -0.018398 0.025732
0.78567 0.28331 10.26951 -0.081280 -0.050923 0.060401
2.92915 2.34931 6.28508 0.005623 0.002370 0.043994
2.91525 1.80813 12.91819 -0.048725 0.018419 -0.023426
1.49618 2.62137 2.51760 0.004450 0.039907 0.016418
1.51343 2.69829 9.71899 -0.027727 -0.175089 -0.069204
4.06631 4.77389 6.27283 0.022442 -0.068677 -0.003014
3.49414 4.24868 13.93069 0.031997 -0.084269 0.001287
4.52441 3.01355 4.30959 0.029439 -0.022480 0.019856
4.36128 3.65678 11.25752 -0.494881 -0.677174 1.188742
2.16173 4.24702 4.55125 -0.036330 0.019996 0.026896
1.92863 3.96671 12.02637 -0.001063 0.017340 0.007583
2.59657 0.68791 8.34404 0.014188 -0.005157 -0.000357
1.44969 0.69083 14.90977 -0.008457 -0.009959 0.013408
0.12807 1.41329 7.87155 -0.025477 0.022552 -0.003851
8.72301 2.26170 15.43597 -0.013223 -0.005696 0.024730
0.48642 5.07362 2.56712 -0.004648 -0.018434 0.030064
0.68239 5.13945 10.10047 -0.281779 0.155487 -0.460850
2.99592 7.23511 6.28094 -0.013177 0.046854 -0.001317
3.77729 6.71192 13.27191 -0.067772 0.024538 -0.001683
1.60715 7.43449 2.49554 0.003333 0.004552 0.027604
1.39514 7.58721 9.65202 -0.062069 0.126247 -0.042854
4.10124 9.67208 6.28252 0.020576 -0.020707 0.033218
3.65451 9.20299 13.84464 -0.009826 -0.023496 0.002171
4.63566 7.89038 4.34491 0.010880 0.003717 0.039084
4.27747 8.48321 11.32740 0.200244 -0.048052 -0.052281
2.26703 9.11407 4.49902 -0.013201 0.025263 0.040770
1.82616 8.35219 12.16371 -0.037345 0.034211 0.011403
2.69151 5.62938 8.39388 0.065520 0.017388 -0.064899
0.27148 6.26216 7.65740 -0.015758 0.058351 -0.078024
9.01787 5.24235 15.92032 0.005463 -0.062779 0.044750
5.42859 9.62889 2.44543 0.011801 -0.013723 0.018445
5.59987 0.78541 10.34024 0.072724 -0.058383 0.256302
7.95691 1.90265 6.00586 -0.025624 0.019152 0.050110
7.65261 1.96794 13.03321 0.000180 0.020569 0.016487
6.33020 2.31104 2.53359 -0.014437 0.025967 0.013714
6.41125 3.16724 9.60722 0.086322 -0.051055 0.208529
8.55761 4.33848 6.64003 -0.013283 -0.087181 -0.026372
9.00550 4.18028 13.72304 0.021431 -0.008534 -0.006198
9.49345 3.21236 4.35201 0.046550 -0.033188 0.010128
9.21417 3.18482 11.40914 1.084961 -0.316261 -1.732947
6.97112 3.95283 4.55476 -0.039047 0.012754 0.022004
6.87415 4.25100 12.05082 0.021604 -0.018422 0.002036
7.38561 0.95345 8.42688 -0.093304 0.026898 0.091074
6.50391 0.94408 15.23502 0.007445 -0.038552 0.003941
4.94423 1.81539 7.91366 0.081483 0.016630 0.098325
3.81995 1.44577 15.49146 0.017154 0.069031 0.004610
5.39188 4.76836 2.47371 -0.006466 -0.005441 -0.002577
5.71996 5.64559 10.25988 -0.200359 0.062078 -0.336481
8.04192 6.78240 5.88734 -0.033839 0.038426 0.010728
8.22965 7.01310 13.70574 0.032116 -0.041752 -0.044248
6.37031 7.17392 2.51569 0.011946 0.020840 0.019463
6.31022 8.09821 9.62411 -0.005594 0.134614 -0.031131
8.65981 9.20799 6.59356 0.012455 -0.017480 0.031622
8.64228 9.54759 13.90877 0.037355 -0.000796 -0.011346
9.59077 8.13619 4.28109 0.058570 -0.027469 0.027331
9.11864 8.07752 11.38299 -0.637436 0.516964 1.570516
7.07350 8.86620 4.48648 -0.048584 0.039416 0.007554
6.75265 8.83489 12.16541 -0.007648 -0.021294 -0.030654
7.55532 6.06459 8.42570 -0.026577 -0.005872 0.005352
6.59663 5.57317 15.11534 0.031913 -0.019604 -0.218281
5.06044 6.64361 7.82687 0.014834 0.023874 -0.036405
4.17986 5.70525 15.90433 0.034144 -0.036911 -0.020331
5.53278 3.32174 16.16637 0.090294 0.026407 -0.056881
5.25813 2.55521 13.60048 -0.066149 -0.037995 -0.076481
8.06755 7.55938 16.35606 -0.073941 -0.053644 0.005953
1.19887 3.55884 15.75655 0.007412 -0.018000 0.000141
1.79110 6.32647 14.85355 0.105095 -0.100688 0.032766
6.19485 5.22368 17.75491 -0.107351 0.194740 -0.002947
3.90845 6.41749 18.57859 0.040886 0.103445 0.901255
0.99677 1.09538 2.51430 0.003740 -0.015435 -0.014582
1.93781 2.90544 1.70088 0.007945 -0.015380 -0.007125
0.92650 5.96792 2.56807 0.010637 0.010932 -0.012817
2.03831 7.68318 1.66149 0.000898 -0.016659 0.001407
5.76374 0.82128 2.53251 0.003595 -0.014789 -0.029052
6.70644 2.57656 1.67841 0.000247 -0.011774 0.000799
5.76637 5.69054 2.53888 0.013770 0.017871 -0.012717
6.75992 7.42664 1.66255 0.004081 -0.020025 0.002360
6.00250 2.19050 13.07133 -0.002502 -0.015521 -0.040758
0.76321 0.12788 14.50027 -0.007795 -0.007665 -0.004361
7.49704 8.34210 16.27943 -0.003038 -0.043792 -0.033934
1.45957 2.61595 15.80778 0.016694 0.010042 0.003359
1.28186 5.94040 15.59012 0.114722 0.035043 0.071350
7.16350 5.25036 17.84545 -0.050318 0.078502 0.007151
4.81085 6.07013 18.74715 -0.316942 0.152314 0.009417
3.86097 6.41975 17.61398 -0.230673 0.095080 -0.381413
-----------------------------------------------------------------------------------
total drift: 0.022202 0.070171 -0.014251
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9124474495 eV
energy without entropy= -846.9240433193 energy(sigma->0) = -846.91631274
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.998 0.531 2.153
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 0.621 0.962 0.487 2.070
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 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.947 0.471 2.038
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.079
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.945
29 0.624 0.959 0.476 2.059
30 0.629 0.983 0.499 2.111
31 0.624 0.970 0.491 2.085
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 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.985 0.006 4.226
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 4.239
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 2.991 0.005 4.228
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 2.956 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
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 4.212
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 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.977 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.240 2.988 0.007 4.235
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 4.236
96 1.244 2.986 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.242 2.961 0.010 4.214
100 1.240 2.967 0.010 4.217
101 1.248 2.945 0.015 4.208
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 0.153
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 0.150 0.006 0.000 0.156
115 0.151 0.006 0.000 0.157
116 0.153 0.006 0.000 0.159
117 0.159 0.006 0.000 0.165
--------------------------------------------------
tot 108.13 239.36 16.13 363.63
total amount of memory used by VASP MPI-rank0 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1075.047
User time (sec): 886.492
System time (sec): 188.554
Elapsed time (sec): 1075.511
Maximum memory used (kb): 945152.
Average memory used (kb): N/A
Minor page faults: 309180
Major page faults: 0
Voluntary context switches: 22455