iterations/neb0_image03_iter66_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 20:36:55
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 0.649- 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 0.967 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 0.566- 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 0.926 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- 31 1.63 24 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.586 0.679- 31 1.65 10 1.67
95 0.568 0.341 0.690- 30 1.61 31 1.63
96 0.539 0.262 0.580- 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 0.97 10 1.63
100 0.635 0.537 0.758- 115 0.97 31 1.64
101 0.401 0.658 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 0.666- 99 0.97
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
0.300327120 0.087049710 0.608011370
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344110370 0.345004830 0.536118550
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336281780 0.589737110 0.619015900
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346602380 0.836755970 0.539422740
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813876440 0.122926180 0.617028330
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838319880 0.354110510 0.535979860
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.821455970 0.655244930 0.649498940
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841929560 0.857034920 0.544564740
0.966527270 0.387220390 0.650936960
0.541987400 0.212883000 0.647891760
0.575325990 0.508050750 0.693374910
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.299013120 0.185510330 0.551364350
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358510740 0.436036750 0.594597780
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197930850 0.407091380 0.513324940
0.266469850 0.070596270 0.356161400
0.148687160 0.070855570 0.636383930
0.013143400 0.145037230 0.335993460
0.895150040 0.232147650 0.658893970
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387661860 0.688805450 0.566492620
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.374967910 0.944457530 0.590938520
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187375910 0.856966820 0.519197470
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925501350 0.537926930 0.679564370
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785353520 0.202025890 0.556341620
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.924295750 0.429018710 0.585765650
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705481120 0.436273680 0.514390310
0.757940430 0.097847130 0.359697430
0.667434500 0.096821100 0.650279900
0.507396410 0.186302410 0.337791170
0.391969110 0.148459670 0.661214740
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.844785680 0.719743400 0.585000030
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886928090 0.979860620 0.593684620
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692992200 0.906654800 0.519276230
0.775356140 0.622372230 0.359647080
0.677106020 0.571675500 0.645038730
0.519321740 0.681792840 0.334086530
0.428983160 0.585526600 0.678813300
0.568007160 0.341000000 0.689961940
0.539452430 0.261987200 0.580455120
0.827809450 0.775612490 0.698129940
0.123108750 0.365216310 0.672530830
0.184026530 0.649275970 0.634136430
0.635402700 0.536893140 0.757629100
0.401124570 0.657981170 0.793446520
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
0.615989290 0.224716610 0.557890800
0.078201740 0.013087050 0.618929190
0.769427300 0.856016600 0.694869060
0.149823900 0.268436670 0.674735150
0.132053170 0.609589890 0.665608900
0.734655600 0.539223450 0.761572230
0.493823100 0.623439120 0.800307130
0.396250660 0.658569200 0.751926420
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
0.30032712 0.08704971 0.60801137
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34411037 0.34500483 0.53611855
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33628178 0.58973711 0.61901590
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34660238 0.83675597 0.53942274
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81387644 0.12292618 0.61702833
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83831988 0.35411051 0.53597986
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82145597 0.65524493 0.64949894
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84192956 0.85703492 0.54456474
0.96652727 0.38722039 0.65093696
0.54198740 0.21288300 0.64789176
0.57532599 0.50805075 0.69337491
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29901312 0.18551033 0.55136435
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35851074 0.43603675 0.59459778
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19793085 0.40709138 0.51332494
0.26646985 0.07059627 0.35616140
0.14868716 0.07085557 0.63638393
0.01314340 0.14503723 0.33599346
0.89515004 0.23214765 0.65889397
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38766186 0.68880545 0.56649262
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37496791 0.94445753 0.59093852
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18737591 0.85696682 0.51919747
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92550135 0.53792693 0.67956437
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78535352 0.20202589 0.55634162
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92429575 0.42901871 0.58576565
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70548112 0.43627368 0.51439031
0.75794043 0.09784713 0.35969743
0.66743450 0.09682110 0.65027990
0.50739641 0.18630241 0.33779117
0.39196911 0.14845967 0.66121474
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84478568 0.71974340 0.58500003
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88692809 0.97986062 0.59368462
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69299220 0.90665480 0.51927623
0.77535614 0.62237223 0.35964708
0.67710602 0.57167550 0.64503873
0.51932174 0.68179284 0.33408653
0.42898316 0.58552660 0.67881330
0.56800716 0.34100000 0.68996194
0.53945243 0.26198720 0.58045512
0.82780945 0.77561249 0.69812994
0.12310875 0.36521631 0.67253083
0.18402653 0.64927597 0.63413643
0.63540270 0.53689314 0.75762910
0.40112457 0.65798117 0.79344652
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
0.61598929 0.22471661 0.55789080
0.07820174 0.01308705 0.61892919
0.76942730 0.85601660 0.69486906
0.14982390 0.26843667 0.67473515
0.13205317 0.60958989 0.66560890
0.73465560 0.53922345 0.76157223
0.49382310 0.62343912 0.80030713
0.39625066 0.65856920 0.75192642
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.92648356 0.84824023 14.24429581
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35312156 3.36183747 12.56001383
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27683727 5.74658712 14.50210642
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37740450 8.15361793 12.63742334
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93067247 1.19783203 14.45554227
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16885717 3.45056612 12.55676465
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.00452984 6.38491628 15.21625333
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20403105 8.35122251 12.75788847
9.41815101 3.77319939 15.24994280
5.28129866 2.07440007 15.17860083
5.60616055 4.95060908 16.24416551
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.91367953 1.80767202 12.91718756
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49344337 4.24888162 13.93004652
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92870154 3.96682868 12.02601243
2.59656749 0.68791265 8.34403531
1.44885527 0.69043935 14.90899907
0.12807350 1.41328918 7.87154726
8.72262844 2.26212099 15.43635708
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77750122 6.71194072 13.27160782
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.65380730 9.20309640 13.84431855
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82585083 8.35055892 12.16359218
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01838131 5.24173214 15.92061660
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65273601 1.96860492 13.03379344
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.00663356 4.18049560 13.72313020
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87443379 4.25119035 12.05097158
7.38561409 0.95345375 8.42687629
6.50369535 0.94345578 15.23454941
4.94423299 1.81539030 7.91366344
3.81947244 1.44663853 15.49072734
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.23186200 7.01341001 13.70519350
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64251113 9.54807544 13.90865330
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75273775 8.83473450 12.16543735
7.55531834 6.06459417 8.42569670
6.59793773 5.57058901 15.11176095
5.06043722 6.64360761 7.82687232
4.18014919 5.70555856 15.90302077
5.53484353 3.32281312 16.16420754
5.25659710 2.55288711 13.59871681
8.06644018 7.55781630 16.35556483
1.19961105 3.55878459 15.75583708
1.79321340 6.32675282 14.85634536
6.19156724 5.23165856 17.74949211
3.90868617 6.41157907 18.58861117
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
6.00239676 2.18971056 13.07008714
0.76202278 0.12752440 14.50007501
7.49754583 8.34129968 16.27916998
1.45993203 2.61573281 15.80747918
1.28676835 5.94003896 15.59367231
7.15871926 5.25436585 17.84187050
4.81197031 6.07499029 18.74933934
3.86119323 6.41730903 17.61589155
--------------------------------------------------------------------------------------------------------
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) : 0.4236802E+04 (-0.2386832E+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 = 46193.75091308
-Hartree energ DENC = -76295.91827511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20404181
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01605719
eigenvalues EBANDS = -1934.31022430
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.80242909 eV
energy without entropy = 4236.78637190 energy(sigma->0) = 4236.79707669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4668123E+04 (-0.4568747E+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 = 46193.75091308
-Hartree energ DENC = -76295.91827511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20404181
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02162862
eigenvalues EBANDS = -6602.43890258
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.32067777 eV
energy without entropy = -431.34230639 energy(sigma->0) = -431.32788731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5119376E+03 (-0.5097503E+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 = 46193.75091308
-Hartree energ DENC = -76295.91827511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20404181
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01244151
eigenvalues EBANDS = -7114.36731804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.25828034 eV
energy without entropy = -943.27072185 energy(sigma->0) = -943.26242751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215641E+02 (-0.1211118E+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 = 46193.75091308
-Hartree energ DENC = -76295.91827511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20404181
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01231843
eigenvalues EBANDS = -7126.52359998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.41468536 eV
energy without entropy = -955.42700379 energy(sigma->0) = -955.41879150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3987704E+00 (-0.3982393E+00)
number of electron 559.9999821 magnetization
augmentation part 51.8925224 magnetization
Broyden mixing:
rms(total) = 0.81285E+01 rms(broyden)= 0.81229E+01
rms(prec ) = 0.84399E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46193.75091308
-Hartree energ DENC = -76295.91827511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20404181
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01229241
eigenvalues EBANDS = -7126.92234436
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.81345576 eV
energy without entropy = -955.82574817 energy(sigma->0) = -955.81755323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1080648E+03 (-0.4703854E+02)
number of electron 559.9999855 magnetization
augmentation part 42.2572944 magnetization
Broyden mixing:
rms(total) = 0.37655E+01 rms(broyden)= 0.37632E+01
rms(prec ) = 0.37982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1356
1.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46193.75091308
-Hartree energ DENC = -77598.70386261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.13952777
PAW double counting = 45935.62598462 -45539.00575900
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5776.28421180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.74864113 eV
energy without entropy = -847.76023695 energy(sigma->0) = -847.75250640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4692506E+00 (-0.1445295E+01)
number of electron 559.9999857 magnetization
augmentation part 41.5745261 magnetization
Broyden mixing:
rms(total) = 0.14617E+01 rms(broyden)= 0.14615E+01
rms(prec ) = 0.14896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46193.75091308
-Hartree energ DENC = -77806.05275668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.33092070
PAW double counting = 65648.63992114 -65251.70993967
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.96721589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.27939048 eV
energy without entropy = -847.29098634 energy(sigma->0) = -847.28325577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3346869E+00 (-0.9670470E-01)
number of electron 559.9999856 magnetization
augmentation part 41.7881582 magnetization
Broyden mixing:
rms(total) = 0.59307E+00 rms(broyden)= 0.59306E+00
rms(prec ) = 0.61033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5568
1.0864 1.0864 2.4974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46193.75091308
-Hartree energ DENC = -77901.35429457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.28468038
PAW double counting = 75699.91278361 -75303.04441679
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.22313618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94470361 eV
energy without entropy = -846.95629947 energy(sigma->0) = -846.94856889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4714934E-01 (-0.4068485E-01)
number of electron 559.9999856 magnetization
augmentation part 41.7131806 magnetization
Broyden mixing:
rms(total) = 0.85439E-01 rms(broyden)= 0.85392E-01
rms(prec ) = 0.96058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
2.5217 1.0374 1.0374 1.4024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46193.75091308
-Hartree energ DENC = -78023.79756290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18359126
PAW double counting = 83539.65330287 -83143.36232618
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5371.05423925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89755426 eV
energy without entropy = -846.90915013 energy(sigma->0) = -846.90141955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6710711E-02 (-0.7439161E-02)
number of electron 559.9999857 magnetization
augmentation part 41.6697536 magnetization
Broyden mixing:
rms(total) = 0.59826E-01 rms(broyden)= 0.59796E-01
rms(prec ) = 0.67984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
2.5542 1.6536 1.0263 1.0263 0.6452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46193.75091308
-Hartree energ DENC = -78046.60019393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74491378
PAW double counting = 83121.35721529 -82725.03054394
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5348.85533612
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90426498 eV
energy without entropy = -846.91586084 energy(sigma->0) = -846.90813026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.4724883E-04 (-0.6737859E-03)
number of electron 559.9999856 magnetization
augmentation part 41.6833883 magnetization
Broyden mixing:
rms(total) = 0.34194E-01 rms(broyden)= 0.34191E-01
rms(prec ) = 0.42967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.5075 2.2318 1.0344 1.0344 1.0072 1.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46193.75091308
-Hartree energ DENC = -78056.76080896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84413771
PAW double counting = 82911.70903127 -82515.30210432
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5338.87415336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90421773 eV
energy without entropy = -846.91581359 energy(sigma->0) = -846.90808302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1469989E-02 (-0.6987636E-03)
number of electron 559.9999856 magnetization
augmentation part 41.6835823 magnetization
Broyden mixing:
rms(total) = 0.11908E-01 rms(broyden)= 0.11896E-01
rms(prec ) = 0.21003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
2.9429 2.5221 1.1446 1.1446 0.9016 0.9203 0.9203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46193.75091308
-Hartree energ DENC = -78073.23950818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98566694
PAW double counting = 82588.21263843 -82191.74006436
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5322.60410048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90568772 eV
energy without entropy = -846.91728358 energy(sigma->0) = -846.90955300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.3745767E-02 (-0.4552844E-03)
number of electron 559.9999856 magnetization
augmentation part 41.6887627 magnetization
Broyden mixing:
rms(total) = 0.13560E-01 rms(broyden)= 0.13554E-01
rms(prec ) = 0.17667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
3.1192 2.5422 1.1287 1.1287 1.1474 1.1474 0.8953 0.8953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46193.75091308
-Hartree energ DENC = -78085.59038941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05407864
PAW double counting = 82484.04170071 -82087.51894529
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5310.37555807
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90943348 eV
energy without entropy = -846.92102935 energy(sigma->0) = -846.91329877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4431529E-02 (-0.2985503E-03)
number of electron 559.9999856 magnetization
augmentation part 41.6887147 magnetization
Broyden mixing:
rms(total) = 0.94607E-02 rms(broyden)= 0.94525E-02
rms(prec ) = 0.12286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5748
3.4366 2.4865 2.0287 1.1251 1.1251 0.9003 1.0422 1.0142 1.0142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46193.75091308
-Hartree energ DENC = -78092.71067077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07748302
PAW double counting = 82533.25879307 -82136.73429647
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5303.28485380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91386501 eV
energy without entropy = -846.92546088 energy(sigma->0) = -846.91773030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4625526E-02 (-0.1072779E-03)
number of electron 559.9999856 magnetization
augmentation part 41.6862184 magnetization
Broyden mixing:
rms(total) = 0.33399E-02 rms(broyden)= 0.33339E-02
rms(prec ) = 0.54325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7026
4.7712 2.7534 2.4972 1.0894 1.0894 1.0706 1.0706 0.9056 0.9056 0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46193.75091308
-Hartree energ DENC = -78100.36206581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11170283
PAW double counting = 82621.19695942 -82224.68090346
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5295.66386345
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91849054 eV
energy without entropy = -846.93008641 energy(sigma->0) = -846.92235583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2593731E-02 (-0.4601069E-04)
number of electron 559.9999856 magnetization
augmentation part 41.6851124 magnetization
Broyden mixing:
rms(total) = 0.37062E-02 rms(broyden)= 0.37047E-02
rms(prec ) = 0.43933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7181
5.3294 2.8342 2.4684 1.0492 1.0492 1.2598 1.0082 1.0082 1.1004 0.8560
0.9362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46193.75091308
-Hartree energ DENC = -78104.95462469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11710110
PAW double counting = 82649.68047339 -82253.16881279
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.07490122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92108427 eV
energy without entropy = -846.93268014 energy(sigma->0) = -846.92494956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1097870E-02 (-0.2167759E-04)
number of electron 559.9999856 magnetization
augmentation part 41.6851376 magnetization
Broyden mixing:
rms(total) = 0.25437E-02 rms(broyden)= 0.25419E-02
rms(prec ) = 0.30210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7003
5.6009 2.8178 2.4567 1.4250 1.0182 1.0182 1.1504 1.1504 1.0461 1.0461
0.8370 0.8370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46193.75091308
-Hartree energ DENC = -78106.10212329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11149330
PAW double counting = 82632.69349635 -82236.18265715
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.92207128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92218214 eV
energy without entropy = -846.93377801 energy(sigma->0) = -846.92604743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.6818799E-03 (-0.3169272E-05)
number of electron 559.9999856 magnetization
augmentation part 41.6854616 magnetization
Broyden mixing:
rms(total) = 0.13858E-02 rms(broyden)= 0.13856E-02
rms(prec ) = 0.17762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8442
6.7228 3.1364 2.4878 2.4878 0.9724 0.9724 1.1752 1.1752 1.0144 1.0144
0.9752 0.9752 0.8661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46193.75091308
-Hartree energ DENC = -78106.76526311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10837349
PAW double counting = 82622.12181355 -82225.61115058
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.25631731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92286402 eV
energy without entropy = -846.93445989 energy(sigma->0) = -846.92672931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5756272E-03 (-0.4038789E-05)
number of electron 559.9999856 magnetization
augmentation part 41.6857773 magnetization
Broyden mixing:
rms(total) = 0.68491E-03 rms(broyden)= 0.68412E-03
rms(prec ) = 0.85703E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8529
7.0644 3.4325 2.6180 2.4761 0.9891 0.9891 1.1898 1.1898 1.0238 1.0238
1.1058 1.1058 0.8661 0.8661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46193.75091308
-Hartree energ DENC = -78107.50840304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10588933
PAW double counting = 82615.96502191 -82219.45513073
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.51049705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92343965 eV
energy without entropy = -846.93503552 energy(sigma->0) = -846.92730494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1190087E-03 (-0.3174795E-05)
number of electron 559.9999856 magnetization
augmentation part 41.6855226 magnetization
Broyden mixing:
rms(total) = 0.66278E-03 rms(broyden)= 0.66167E-03
rms(prec ) = 0.74275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8219
7.3522 3.6200 2.8143 2.4814 1.2207 1.2207 0.9818 0.9818 1.2461 0.9161
0.9161 1.0121 1.0121 0.8108 0.7421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46193.75091308
-Hartree energ DENC = -78107.70790912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10849442
PAW double counting = 82617.29338594 -82220.78356470
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.31364513
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92355865 eV
energy without entropy = -846.93515452 energy(sigma->0) = -846.92742394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3933566E-04 (-0.3572649E-06)
number of electron 559.9999856 magnetization
augmentation part 41.6856608 magnetization
Broyden mixing:
rms(total) = 0.58602E-03 rms(broyden)= 0.58598E-03
rms(prec ) = 0.63327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8210
7.3767 3.7897 2.8230 2.4528 1.7368 1.1964 1.1964 0.9673 0.9673 1.0497
1.0497 0.8538 0.8744 0.8744 0.9637 0.9637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46193.75091308
-Hartree energ DENC = -78107.76977634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10838258
PAW double counting = 82616.30434149 -82219.79341493
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.25281073
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92359799 eV
energy without entropy = -846.93519386 energy(sigma->0) = -846.92746328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1936529E-04 (-0.2013577E-06)
number of electron 559.9999856 magnetization
augmentation part 41.6856941 magnetization
Broyden mixing:
rms(total) = 0.28001E-03 rms(broyden)= 0.27991E-03
rms(prec ) = 0.31513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8945
7.7136 4.6347 2.9521 2.4938 2.2785 0.9892 0.9892 1.1580 1.1580 1.0015
1.0015 1.1055 1.0208 1.0208 0.9894 0.8499 0.8499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46193.75091308
-Hartree energ DENC = -78107.81446143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10895192
PAW double counting = 82618.66020967 -82222.14874708
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.20925038
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92361736 eV
energy without entropy = -846.93521323 energy(sigma->0) = -846.92748265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9484327E-05 (-0.1603105E-06)
number of electron 559.9999856 magnetization
augmentation part 41.6856941 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46193.75091308
-Hartree energ DENC = -78107.88176969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10982818
PAW double counting = 82619.38281571 -82222.87107823
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.14310275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92362684 eV
energy without entropy = -846.93522271 energy(sigma->0) = -846.92749213
--------------------------------------------------------------------------------------------------------
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 -90.3456 2 -90.3179 3 -90.2601 4 -89.9543 5 -90.0948
6 -90.2290 7 -90.4516 8 -90.1944 9 -90.2551 10 -90.2705
11 -89.9266 12 -90.4807 13 -90.2161 14 -90.3830 15 -90.4805
16 -90.3001 17 -91.2337 18 -89.9684 19 -90.4274 20 -90.2007
21 -90.5130 22 -90.2636 23 -90.1854 24 -90.7233 25 -89.9475
26 -90.6167 27 -90.1943 28 -91.2309 29 -90.8398 30 -90.6681
31 -90.5794 32 -75.4387 33 -76.3812 34 -76.1646 35 -76.0536
36 -76.4515 37 -76.1534 38 -76.1544 39 -75.9658 40 -76.0651
41 -76.2703 42 -76.0740 43 -75.7674 44 -76.2205 45 -76.3610
46 -76.2238 47 -76.8157 48 -75.4666 49 -76.0015 50 -76.1132
51 -76.2101 52 -76.4188 53 -76.2034 54 -76.1721 55 -76.2382
56 -76.0527 57 -76.3631 58 -76.0539 59 -76.3861 60 -76.1352
61 -76.0849 62 -76.5842 63 -75.4682 64 -76.5390 65 -76.1466
66 -76.9780 67 -76.5045 68 -76.4575 69 -76.1289 70 -76.6515
71 -76.0762 72 -76.4014 73 -76.0608 74 -76.5834 75 -76.2954
76 -76.8283 77 -76.3106 78 -76.4063 79 -75.4924 80 -76.1339
81 -76.0988 82 -76.5936 83 -76.4866 84 -76.2714 85 -76.1738
86 -76.9805 87 -76.0516 88 -76.5689 89 -76.0430 90 -76.5170
91 -76.1972 92 -76.3624 93 -76.2059 94 -76.3783 95 -76.6251
96 -76.5700 97 -76.3880 98 -76.4117 99 -76.0566 100 -76.4460
101 -74.4439 102 -38.9261 103 -40.6584 104 -38.9612 105 -40.6116
106 -38.9403 107 -40.7073 108 -38.9675 109 -40.6865 110 -40.4983
111 -40.3573 112 -40.6372 113 -40.2843 114 -40.1187 115 -40.6948
116 -38.4420 117 -38.5423
E-fermi : -1.0337 XC(G=0): -6.1400 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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279 -2.4266 2.00000
280 -1.2021 1.99997
281 2.5163 -0.00000
282 3.1319 -0.00000
283 3.6202 -0.00000
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286 4.4704 0.00000
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288 4.5434 0.00000
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299 5.4492 0.00000
300 5.5076 0.00000
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302 5.6261 0.00000
303 5.7108 0.00000
304 5.7404 0.00000
305 5.8523 0.00000
306 5.8984 0.00000
307 5.9555 0.00000
308 6.0132 0.00000
309 6.0805 0.00000
310 6.1247 0.00000
311 6.1926 0.00000
312 6.2132 0.00000
313 6.2286 0.00000
314 6.2514 0.00000
315 6.3144 0.00000
316 6.3386 0.00000
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336 6.9292 0.00000
337 6.9727 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 -0.001 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 -0.014 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 57824.19318 57719.08328-69349.71409 -63.83282 442.67884 -196.26650
Hartree 67740.67811 67407.08897-57039.76390 2.83485 471.91436 -129.39299
E(xc) -2611.16600 -2609.82341 -2611.32131 0.65794 -0.11694 -0.48034
Local ************************118484.08223 72.34105 -934.55420 291.56733
n-local -800.20571 -794.38832 -781.55592 -10.54349 -4.64997 0.82999
augment 335.15029 332.13873 329.92415 0.51552 1.72336 2.02891
Kinetic 10528.93661 10480.30869 10445.13284 5.86381 26.13979 28.80309
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2011971 -23.1592531 -39.6188026 7.8368616 3.1352506 -2.9105058
in kB -12.3890184 -16.6802583 -28.5351112 5.6444340 2.2581380 -2.0962674
external PRESSURE = -19.2014626 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
-----------------------------------------------------------------------------------------------
0.482E+01 0.113E+02 0.737E+02 -.431E+01 -.104E+02 -.737E+02 -.469E+00 -.781E+00 -.165E-01 -.494E-04 -.108E-03 -.267E-03
0.236E+01 0.783E+01 0.232E+03 -.252E+01 -.762E+01 -.231E+03 0.754E-01 -.262E+00 -.297E+00 0.107E-04 -.265E-04 0.195E-03
0.462E+02 0.561E+02 -.457E+03 -.459E+02 -.573E+02 0.457E+03 -.311E+00 0.122E+01 0.151E+00 0.714E-04 -.236E-03 0.422E-03
0.241E+01 -.908E+01 0.508E+03 -.274E+01 0.118E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 -.286E-04 -.443E-04 0.179E-03
0.179E+02 -.703E+00 -.765E+02 -.150E+02 0.201E+01 0.771E+02 -.294E+01 -.791E+00 -.126E+01 -.780E-04 -.212E-04 -.426E-03
0.817E+01 0.289E+00 0.375E+03 -.799E+01 -.103E+00 -.376E+03 -.184E+00 -.172E+00 0.300E+00 -.260E-04 -.638E-04 0.467E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.246E-04 0.643E-04 -.224E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.992E-05 -.378E-04 -.299E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.204E-04 -.435E-04 -.801E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.166E-04 -.181E-04 -.487E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.214E-04 0.727E-04 -.152E-03
-.341E+02 0.372E+02 -.268E+02 0.399E+02 -.400E+02 0.224E+02 -.582E+01 0.280E+01 0.437E+01 0.366E-04 -.583E-04 -.225E-04
0.445E+02 0.550E+02 -.977E+02 -.503E+02 -.597E+02 0.945E+02 0.581E+01 0.467E+01 0.320E+01 -.125E-04 -.976E-04 0.430E-04
0.452E+02 -.776E+02 -.147E+03 -.500E+02 0.844E+02 0.146E+03 0.479E+01 -.680E+01 0.387E+00 -.103E-03 -.330E-04 0.145E-03
-.240E+02 0.751E+02 -.164E+03 0.263E+02 -.829E+02 0.164E+03 -.234E+01 0.778E+01 -.546E+00 0.450E-04 0.132E-04 0.266E-03
0.344E+02 0.257E+01 -.198E+03 -.388E+02 -.566E+01 0.204E+03 0.445E+01 0.312E+01 -.621E+01 0.188E-04 0.404E-04 0.308E-03
-.918E+02 -.195E+01 -.159E+03 0.100E+03 0.228E+01 0.160E+03 -.824E+01 -.247E+00 -.107E+01 -.633E-04 0.505E-04 0.186E-03
-.573E+02 0.104E+02 -.139E+03 0.647E+02 -.131E+02 0.141E+03 -.753E+01 0.281E+01 -.155E+01 -.137E-03 0.463E-04 0.144E-03
0.275E+02 -.281E+02 -.665E+02 -.284E+02 0.284E+02 0.583E+02 0.661E+00 -.141E+00 0.820E+01 -.815E-04 0.632E-04 0.302E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.335E+02 0.984E+02 0.615E-12 0.497E-13 -.144E-11 0.136E+03 0.335E+02 -.984E+02 -.461E-03 0.110E-02 0.233E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.037108 0.104013 0.017341
3.63426 1.19171 7.19257 -0.077908 -0.055206 -0.096357
2.92648 0.84824 14.24430 -0.009451 0.019648 -0.014953
0.97123 3.85722 3.50329 -0.011035 -0.027166 -0.040058
0.90298 3.70573 10.83359 -0.111651 0.520125 -0.643158
3.41744 3.59745 5.35298 -0.004392 0.012666 -0.095547
3.35312 3.36184 12.56001 0.074686 0.044261 0.007807
1.24822 6.13428 8.94548 -0.102359 -0.185264 0.224725
3.69168 6.06675 7.18110 -0.041022 0.004992 0.026465
3.27684 5.74659 14.50211 0.050943 0.019992 0.098841
1.09875 8.71490 3.43082 -0.001727 -0.012713 -0.054811
0.85291 8.51974 10.85694 0.479596 -0.366692 -0.020950
3.49687 8.47842 5.34982 -0.014593 -0.037025 -0.099808
3.37740 8.15362 12.63742 0.034836 -0.048124 -0.019563
6.08082 1.67149 9.05690 0.022208 -0.046732 -0.237251
8.46497 0.94761 7.21716 0.066069 -0.031932 -0.133591
7.93067 1.19783 14.45554 0.038039 -0.042070 -0.051055
5.80672 3.57953 3.47663 0.043068 -0.014850 -0.027857
5.83939 4.12208 10.79654 -0.267666 0.866500 -0.201016
8.24510 3.37049 5.37307 0.017750 0.063726 -0.098985
8.16886 3.45057 12.55676 0.028216 0.020048 -0.001778
6.15272 6.59847 9.01979 -0.059414 -0.090840 0.096011
8.52731 5.87548 7.14392 0.069043 0.016560 0.009473
8.00453 6.38492 15.21625 0.081843 0.008245 -0.055342
5.87792 8.45681 3.45466 0.041490 -0.007302 -0.017615
5.74215 8.99612 10.84903 0.407030 -0.659875 0.619027
8.34349 8.26946 5.30158 -0.000365 0.009031 -0.122350
8.20403 8.35122 12.75789 -0.009115 0.091570 -0.051537
9.41815 3.77320 15.24994 0.053627 -0.024783 -0.043416
5.28130 2.07440 15.17860 -0.057986 -0.122791 -0.076520
5.60616 4.95061 16.24417 -0.183466 0.064815 -0.184822
0.68906 0.15158 2.41805 -0.010709 -0.018385 0.025667
0.78567 0.28331 10.26951 -0.080574 -0.051755 0.062258
2.92915 2.34931 6.28508 0.005675 0.002273 0.044018
2.91368 1.80767 12.91719 -0.046271 0.024010 -0.020898
1.49618 2.62137 2.51760 0.004402 0.039877 0.016397
1.51343 2.69829 9.71899 -0.028115 -0.176384 -0.070445
4.06631 4.77389 6.27283 0.022515 -0.068696 -0.003081
3.49344 4.24888 13.93005 0.038553 -0.089453 0.000337
4.52441 3.01355 4.30959 0.029425 -0.022516 0.019837
4.36128 3.65678 11.25752 -0.491298 -0.677101 1.184168
2.16173 4.24702 4.55125 -0.036308 0.019959 0.026880
1.92870 3.96683 12.02601 -0.000984 0.018552 0.008471
2.59657 0.68791 8.34404 0.014253 -0.005254 -0.000374
1.44886 0.69044 14.90900 -0.004098 -0.005983 0.018179
0.12807 1.41329 7.87155 -0.025615 0.022347 -0.003820
8.72263 2.26212 15.43636 -0.010742 -0.003802 0.025774
0.48642 5.07362 2.56712 -0.004691 -0.018473 0.030071
0.68239 5.13945 10.10047 -0.282737 0.156036 -0.462132
2.99592 7.23511 6.28094 -0.013094 0.046908 -0.001427
3.77750 6.71194 13.27161 -0.063706 0.022284 -0.003983
1.60715 7.43449 2.49554 0.003268 0.004615 0.027625
1.39514 7.58721 9.65202 -0.062641 0.126076 -0.045803
4.10124 9.67208 6.28252 0.020624 -0.020601 0.033253
3.65381 9.20310 13.84432 -0.008549 -0.025510 0.001303
4.63566 7.89038 4.34491 0.010878 0.003738 0.039045
4.27747 8.48321 11.32740 0.203463 -0.046242 -0.057263
2.26703 9.11407 4.49902 -0.013178 0.025286 0.040753
1.82585 8.35056 12.16359 -0.029185 0.038343 0.014365
2.69151 5.62938 8.39388 0.065939 0.017323 -0.065308
0.27148 6.26216 7.65740 -0.016187 0.058238 -0.078579
9.01838 5.24173 15.92062 -0.007986 -0.047567 0.047470
5.42859 9.62889 2.44543 0.011817 -0.013700 0.018374
5.59987 0.78541 10.34024 0.072814 -0.058827 0.257088
7.95691 1.90265 6.00586 -0.025665 0.019056 0.050180
7.65274 1.96860 13.03379 0.000529 0.026411 0.014255
6.33020 2.31104 2.53359 -0.014422 0.025909 0.013645
6.41125 3.16724 9.60722 0.086596 -0.050583 0.209471
8.55761 4.33848 6.64003 -0.013398 -0.087266 -0.026449
9.00663 4.18050 13.72313 0.018390 -0.005940 -0.012618
9.49345 3.21236 4.35201 0.046476 -0.033232 0.010122
9.21417 3.18482 11.40914 1.081621 -0.315673 -1.729391
6.97112 3.95283 4.55476 -0.039033 0.012713 0.021979
6.87443 4.25119 12.05097 0.014682 -0.016579 -0.001992
7.38561 0.95345 8.42688 -0.093604 0.026947 0.091351
6.50370 0.94346 15.23455 0.007047 -0.028350 0.004804
4.94423 1.81539 7.91366 0.081775 0.016649 0.098641
3.81947 1.44664 15.49073 0.023267 0.074006 0.006541
5.39188 4.76836 2.47371 -0.006420 -0.005494 -0.002553
5.71996 5.64559 10.25988 -0.200154 0.061466 -0.335742
8.04192 6.78240 5.88734 -0.033928 0.038448 0.010663
8.23186 7.01341 13.70519 0.025242 -0.048848 -0.032495
6.37031 7.17392 2.51569 0.011962 0.020869 0.019435
6.31022 8.09821 9.62411 -0.005880 0.134988 -0.030755
8.65981 9.20799 6.59356 0.012386 -0.017380 0.031659
8.64251 9.54808 13.90865 0.038724 -0.002651 -0.009739
9.59077 8.13619 4.28109 0.058504 -0.027452 0.027314
9.11864 8.07752 11.38299 -0.636362 0.521323 1.566217
7.07350 8.86620 4.48648 -0.048582 0.039434 0.007523
6.75274 8.83473 12.16544 -0.005233 -0.020687 -0.027952
7.55532 6.06459 8.42570 -0.026963 -0.005817 0.005556
6.59794 5.57059 15.11176 0.063507 0.002100 -0.241281
5.06044 6.64361 7.82687 0.015107 0.023942 -0.036164
4.18015 5.70556 15.90302 0.102900 -0.055861 0.018177
5.53484 3.32281 16.16421 0.091254 -0.013016 -0.052049
5.25660 2.55289 13.59872 -0.056485 -0.039223 -0.072161
8.06644 7.55782 16.35556 -0.066234 -0.066256 0.008546
1.19961 3.55878 15.75584 0.004453 -0.023944 0.001170
1.79321 6.32675 14.85635 0.100033 -0.084499 0.010314
6.19157 5.23166 17.74949 -0.112318 0.189442 0.056040
3.90869 6.41158 18.58861 -0.150768 0.172174 0.447217
0.99677 1.09538 2.51430 0.003744 -0.015410 -0.014650
1.93781 2.90544 1.70088 0.007958 -0.015351 -0.007237
0.92650 5.96792 2.56807 0.010649 0.010931 -0.012916
2.03831 7.68318 1.66149 0.000920 -0.016718 0.001272
5.76374 0.82128 2.53251 0.003571 -0.014795 -0.029111
6.70644 2.57656 1.67841 0.000210 -0.011751 0.000760
5.76637 5.69054 2.53888 0.013729 0.017844 -0.012811
6.75992 7.42664 1.66255 0.004033 -0.020052 0.002299
6.00240 2.18971 13.07009 -0.008191 -0.011756 -0.036233
0.76202 0.12752 14.50008 -0.005210 -0.008443 -0.006389
7.49755 8.34130 16.27917 -0.013178 -0.032163 -0.037146
1.45993 2.61573 15.80748 0.016447 0.014251 0.003288
1.28677 5.94004 15.59367 0.098141 0.025623 0.090458
7.15872 5.25437 17.84187 0.021129 0.079973 0.028490
4.81197 6.07499 18.74934 -0.135847 0.076177 0.065581
3.86119 6.41731 17.61589 -0.227473 0.096069 0.005293
-----------------------------------------------------------------------------------
total drift: 0.023591 0.070739 -0.006116
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9236268403 eV
energy without entropy= -846.9352227094 energy(sigma->0) = -846.92749213
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.988 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.625 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 0.963 0.487 2.072
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 2.037
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 0.982 0.498 2.110
31 0.625 0.972 0.493 2.089
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 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 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 2.999 0.005 4.237
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 1.242 2.949 0.006 4.197
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 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.956 0.007 4.203
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 4.189
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 2.969 0.006 4.211
95 1.234 2.997 0.005 4.236
96 1.244 2.986 0.010 4.240
97 1.243 2.957 0.011 4.210
98 1.245 2.958 0.011 4.215
99 1.242 2.962 0.010 4.214
100 1.240 2.969 0.010 4.219
101 1.249 2.942 0.015 4.206
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 0.155 0.006 0.000 0.161
117 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 108.13 239.37 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): 1061.063
User time (sec): 874.414
System time (sec): 186.649
Elapsed time (sec): 1061.774
Maximum memory used (kb): 943780.
Average memory used (kb): N/A
Minor page faults: 298613
Major page faults: 0
Voluntary context switches: 22944