./iterations/neb0_image03_iter40_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 08:58:29
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 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.346 0.536- 39 1.64 43 1.64 35 1.65 41 1.68
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 0.337 0.589 0.620- 39 1.62 99 1.63 51 1.65 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 0.346 0.837 0.540- 55 1.62 51 1.63 57 1.63 59 1.64
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.821 0.657 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 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.857 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.575 0.508 0.696- 95 1.63 92 1.64 94 1.65 100 1.65
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.301 0.186 0.552- 3 1.64 7 1.65
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.360 0.435 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 1.68
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.150 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 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 0.385 0.688 0.567- 14 1.63 10 1.65
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.62
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 26 1.62 14 1.63
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.862 0.519- 12 1.64 14 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 0.924 0.538 0.679- 29 1.67 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.201 0.556- 21 1.64 17 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.922 0.429 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 0.668 0.098 0.651- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.62 3 1.64
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.840 0.719 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 0.979 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 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.675 0.577 0.648- 24 1.63 31 1.64
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.584 0.680- 31 1.65 10 1.67
95 0.563 0.341 0.691- 30 1.61 31 1.63
96 0.541 0.266 0.582- 110 0.98 30 1.65
97 0.829 0.778 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.183 0.646 0.632- 114 0.97 10 1.63
100 0.642 0.523 0.761- 115 0.98 31 1.65
101 0.401 0.665 0.790- 117 0.98 116 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 0.226 0.559- 96 0.98
111 0.080 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.124 0.612 0.663- 99 0.97
115 0.742 0.532 0.763- 100 0.98
116 0.488 0.618 0.798- 101 0.98
117 0.393 0.666 0.749- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.301823650 0.087327270 0.608442920
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344535510 0.346155950 0.536488660
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337142690 0.588826870 0.620096790
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346157680 0.836916100 0.539601480
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813713190 0.122078320 0.616796920
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837835880 0.353065960 0.535899480
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.820961710 0.656929990 0.650133060
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841238230 0.856716130 0.544415900
0.965737600 0.386682610 0.650845930
0.541631540 0.213176910 0.648490020
0.574684540 0.507579030 0.695960370
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301251030 0.186250970 0.551976000
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359610200 0.435328210 0.595424930
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197759940 0.406880280 0.513546420
0.266469850 0.070596270 0.356161400
0.150462590 0.071226270 0.636959050
0.013143400 0.145037230 0.335993460
0.895538880 0.231259090 0.658494350
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.384615730 0.688207250 0.566737120
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375621560 0.944219110 0.591244840
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187103340 0.861641090 0.519465380
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923970320 0.537590560 0.679389990
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785042500 0.200755480 0.556048020
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922306530 0.428879730 0.585856680
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705355730 0.435733970 0.514360770
0.757940430 0.097847130 0.359697430
0.667863250 0.098068020 0.650781870
0.507396410 0.186302410 0.337791170
0.392561020 0.147717390 0.661888710
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.840295830 0.719141050 0.584940100
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886759460 0.979010790 0.593654700
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692731910 0.906518090 0.519161810
0.775356140 0.622372230 0.359647080
0.674514390 0.577070030 0.647848600
0.519321740 0.681792840 0.334086530
0.429023470 0.584424990 0.680300720
0.563171850 0.340795460 0.691194680
0.541049100 0.266342430 0.581589060
0.828588770 0.777827280 0.698606860
0.121926390 0.365630080 0.673069430
0.182813670 0.645621650 0.632160640
0.641838410 0.523469720 0.760507610
0.401153570 0.664734380 0.790164250
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
0.615712130 0.226261750 0.558909410
0.080448400 0.013814580 0.619123660
0.768544010 0.857093270 0.694898250
0.149331400 0.269037070 0.674969090
0.123978930 0.611772420 0.662605170
0.741505700 0.532249300 0.763350350
0.488151660 0.617636070 0.797833510
0.392537390 0.665716550 0.748644680
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
0.30182365 0.08732727 0.60844292
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34453551 0.34615595 0.53648866
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33714269 0.58882687 0.62009679
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34615768 0.83691610 0.53960148
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81371319 0.12207832 0.61679692
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83783588 0.35306596 0.53589948
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82096171 0.65692999 0.65013306
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84123823 0.85671613 0.54441590
0.96573760 0.38668261 0.65084593
0.54163154 0.21317691 0.64849002
0.57468454 0.50757903 0.69596037
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30125103 0.18625097 0.55197600
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35961020 0.43532821 0.59542493
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19775994 0.40688028 0.51354642
0.26646985 0.07059627 0.35616140
0.15046259 0.07122627 0.63695905
0.01314340 0.14503723 0.33599346
0.89553888 0.23125909 0.65849435
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38461573 0.68820725 0.56673712
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37562156 0.94421911 0.59124484
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18710334 0.86164109 0.51946538
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92397032 0.53759056 0.67938999
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78504250 0.20075548 0.55604802
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92230653 0.42887973 0.58585668
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70535573 0.43573397 0.51436077
0.75794043 0.09784713 0.35969743
0.66786325 0.09806802 0.65078187
0.50739641 0.18630241 0.33779117
0.39256102 0.14771739 0.66188871
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84029583 0.71914105 0.58494010
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88675946 0.97901079 0.59365470
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69273191 0.90651809 0.51916181
0.77535614 0.62237223 0.35964708
0.67451439 0.57707003 0.64784860
0.51932174 0.68179284 0.33408653
0.42902347 0.58442499 0.68030072
0.56317185 0.34079546 0.69119468
0.54104910 0.26634243 0.58158906
0.82858877 0.77782728 0.69860686
0.12192639 0.36563008 0.67306943
0.18281367 0.64562165 0.63216064
0.64183841 0.52346972 0.76050761
0.40115357 0.66473438 0.79016425
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
0.61571213 0.22626175 0.55890941
0.08044840 0.01381458 0.61912366
0.76854401 0.85709327 0.69489825
0.14933140 0.26903707 0.67496909
0.12397893 0.61177242 0.66260517
0.74150570 0.53224930 0.76335035
0.48815166 0.61763607 0.79783351
0.39253739 0.66571655 0.74864468
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94106623 0.85094486 14.25440603
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35726426 3.37305435 12.56868465
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28522626 5.73771745 14.52742917
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37307120 8.15517829 12.64161080
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92908171 1.18957022 14.45012087
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16414092 3.44038770 12.55488153
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.99971361 6.40133604 15.23110929
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19729451 8.34811612 12.75440149
9.41045621 3.76795909 15.24781018
5.27783105 2.07726403 15.19261667
5.59991006 4.94601249 16.30473684
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93548644 1.81488905 12.93151710
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50415686 4.24197738 13.94942472
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92703614 3.96477165 12.03120119
2.59656749 0.68791265 8.34403531
1.46615562 0.69405157 14.92247280
0.12807350 1.41328918 7.87154726
8.72641742 2.25346258 15.42699491
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.74781875 6.70611167 13.27733589
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66017668 9.20077316 13.85149491
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82319482 8.39610651 12.16986869
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.00346247 5.23845445 15.91653128
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64970533 1.95622564 13.02691508
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98724997 4.17914133 13.72526282
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87321195 4.24593124 12.05027952
7.38561409 0.95345375 8.42687629
6.50787322 0.95560617 15.24630940
4.94423299 1.81539030 7.91366344
3.82524020 1.43940552 15.50651689
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.18811146 7.00754052 13.70378948
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64086794 9.53979442 13.90795234
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75020141 8.83340235 12.16275675
7.55531834 6.06459417 8.42569670
6.57268406 5.62315503 15.17758969
5.06043722 6.64360761 7.82687232
4.18054198 5.69482412 15.93786757
5.48772672 3.32082002 16.19308778
5.27215557 2.59532587 13.62528239
8.07403412 7.57939792 16.36673796
1.18808976 3.56281650 15.76845522
1.78139490 6.29114396 14.81005718
6.25427886 5.10085646 17.81692892
3.90896876 6.47738451 18.51171520
0.99676949 1.09538308 2.51430055
1.93780809 2.90544392 1.70087768
0.92649540 5.96792467 2.56806614
2.03831052 7.68318292 1.66148755
5.76373692 0.82128296 2.53251112
6.70643616 2.57655665 1.67840749
5.76637091 5.69054207 2.53888369
6.75991990 7.42663661 1.66255421
5.99969602 2.20476690 13.09395081
0.78391495 0.13461369 14.50463099
7.48893877 8.35179109 16.27985383
1.45513295 2.62158330 15.81295985
1.20809037 5.96130623 15.52330189
7.22546882 5.18640750 17.88352773
4.75670598 6.01844351 18.69138817
3.82500994 6.48695509 17.53900800
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4235439E+04 (-0.2386655E+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 = 45986.69767358
-Hartree energ DENC = -76090.75042128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09822266
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02065171
eigenvalues EBANDS = -1933.68702438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.43901871 eV
energy without entropy = 4235.41836700 energy(sigma->0) = 4235.43213481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4665536E+04 (-0.4566364E+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 = 45986.69767358
-Hartree energ DENC = -76090.75042128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09822266
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02259706
eigenvalues EBANDS = -6599.22475901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.09677057 eV
energy without entropy = -430.11936764 energy(sigma->0) = -430.10430293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129516E+03 (-0.5107353E+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 = 45986.69767358
-Hartree energ DENC = -76090.75042128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09822266
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01206971
eigenvalues EBANDS = -7112.16581750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.04835641 eV
energy without entropy = -943.06042612 energy(sigma->0) = -943.05237965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1224553E+02 (-0.1220018E+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 = 45986.69767358
-Hartree energ DENC = -76090.75042128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09822266
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01199186
eigenvalues EBANDS = -7124.41127234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.29388911 eV
energy without entropy = -955.30588097 energy(sigma->0) = -955.29788640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3969742E+00 (-0.3964572E+00)
number of electron 559.9999761 magnetization
augmentation part 51.8975862 magnetization
Broyden mixing:
rms(total) = 0.81265E+01 rms(broyden)= 0.81209E+01
rms(prec ) = 0.84382E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.69767358
-Hartree energ DENC = -76090.75042128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09822266
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01197584
eigenvalues EBANDS = -7124.80823052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.69086331 eV
energy without entropy = -955.70283915 energy(sigma->0) = -955.69485526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081432E+03 (-0.4707728E+02)
number of electron 559.9999807 magnetization
augmentation part 42.2567427 magnetization
Broyden mixing:
rms(total) = 0.37640E+01 rms(broyden)= 0.37616E+01
rms(prec ) = 0.37966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.69767358
-Hartree energ DENC = -77393.69424036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.05057695
PAW double counting = 45917.78485795 -45521.16680661
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5773.94847983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.54765150 eV
energy without entropy = -847.55924733 energy(sigma->0) = -847.55151678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4642375E+00 (-0.1446051E+01)
number of electron 559.9999809 magnetization
augmentation part 41.5741005 magnetization
Broyden mixing:
rms(total) = 0.14613E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.2785 1.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.69767358
-Hartree energ DENC = -77600.46805924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.20951577
PAW double counting = 65594.66523824 -65197.72943418
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5578.18711504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08341402 eV
energy without entropy = -847.09500988 energy(sigma->0) = -847.08727930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3323904E+00 (-0.9655200E-01)
number of electron 559.9999809 magnetization
augmentation part 41.7886997 magnetization
Broyden mixing:
rms(total) = 0.59367E+00 rms(broyden)= 0.59365E+00
rms(prec ) = 0.61088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
1.0861 1.0861 2.4987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.69767358
-Hartree energ DENC = -77695.59128412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.15460457
PAW double counting = 75622.32111239 -75225.44276948
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5486.61912736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75102357 eV
energy without entropy = -846.76261943 energy(sigma->0) = -846.75488886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4408742E-01 (-0.4105218E-01)
number of electron 559.9999809 magnetization
augmentation part 41.7134681 magnetization
Broyden mixing:
rms(total) = 0.85787E-01 rms(broyden)= 0.85742E-01
rms(prec ) = 0.96193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
2.5207 1.0377 1.0377 1.4088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.69767358
-Hartree energ DENC = -77818.02548826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05542587
PAW double counting = 83465.73861940 -83069.44280356
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5369.45913003
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70693615 eV
energy without entropy = -846.71853201 energy(sigma->0) = -846.71080144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7036824E-02 (-0.7462782E-02)
number of electron 559.9999809 magnetization
augmentation part 41.6698064 magnetization
Broyden mixing:
rms(total) = 0.60089E-01 rms(broyden)= 0.60059E-01
rms(prec ) = 0.68065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
2.5531 1.6527 1.0260 1.0260 0.6417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.69767358
-Hartree energ DENC = -77840.81973874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61525020
PAW double counting = 83037.19509135 -82640.86347340
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5347.26754280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71397297 eV
energy without entropy = -846.72556883 energy(sigma->0) = -846.71783826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.2966836E-04 (-0.6718543E-03)
number of electron 559.9999809 magnetization
augmentation part 41.6834946 magnetization
Broyden mixing:
rms(total) = 0.34595E-01 rms(broyden)= 0.34592E-01
rms(prec ) = 0.43172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.5101 2.2040 1.0340 1.0340 1.0116 1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.69767358
-Hartree energ DENC = -77850.79646393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71221497
PAW double counting = 82831.99467178 -82435.58413490
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5337.46667165
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71394331 eV
energy without entropy = -846.72553916 energy(sigma->0) = -846.71780859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1336262E-02 (-0.6989593E-03)
number of electron 559.9999809 magnetization
augmentation part 41.6838702 magnetization
Broyden mixing:
rms(total) = 0.11978E-01 rms(broyden)= 0.11966E-01
rms(prec ) = 0.21006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4964
2.9291 2.5221 1.1417 1.1417 0.8998 0.9204 0.9204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.69767358
-Hartree energ DENC = -77867.04240236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85167666
PAW double counting = 82512.62136966 -82116.14650818
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5321.42585578
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71527957 eV
energy without entropy = -846.72687543 energy(sigma->0) = -846.71914485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.3465450E-02 (-0.4416438E-03)
number of electron 559.9999809 magnetization
augmentation part 41.6890398 magnetization
Broyden mixing:
rms(total) = 0.13552E-01 rms(broyden)= 0.13546E-01
rms(prec ) = 0.17671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
3.1158 2.5433 1.1334 1.1334 1.1432 1.1432 0.8971 0.8971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.69767358
-Hartree energ DENC = -77879.40397104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92152154
PAW double counting = 82402.36936295 -82005.84378620
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5309.18831271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71874502 eV
energy without entropy = -846.73034088 energy(sigma->0) = -846.72261030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4171931E-02 (-0.3014561E-03)
number of electron 559.9999809 magnetization
augmentation part 41.6891718 magnetization
Broyden mixing:
rms(total) = 0.96032E-02 rms(broyden)= 0.95948E-02
rms(prec ) = 0.12417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5762
3.4304 2.4796 2.0335 1.1350 1.1350 0.9049 1.0393 1.0140 1.0140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.69767358
-Hartree energ DENC = -77886.55939717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94563849
PAW double counting = 82448.16555242 -82051.63699003
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5302.06416110
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72291695 eV
energy without entropy = -846.73451281 energy(sigma->0) = -846.72678224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4622370E-02 (-0.1139610E-03)
number of electron 559.9999809 magnetization
augmentation part 41.6864740 magnetization
Broyden mixing:
rms(total) = 0.34785E-02 rms(broyden)= 0.34724E-02
rms(prec ) = 0.54945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
4.7243 2.7480 2.4978 1.0891 1.0891 1.0693 1.0693 0.9097 0.9097 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.69767358
-Hartree energ DENC = -77894.44580590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98249306
PAW double counting = 82540.42107715 -82143.90147699
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5294.21026706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72753932 eV
energy without entropy = -846.73913518 energy(sigma->0) = -846.73140461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2489096E-02 (-0.4397114E-04)
number of electron 559.9999809 magnetization
augmentation part 41.6854824 magnetization
Broyden mixing:
rms(total) = 0.37927E-02 rms(broyden)= 0.37914E-02
rms(prec ) = 0.44704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7171
5.3076 2.8356 2.4719 1.0452 1.0452 1.2332 1.0178 1.0178 1.1174 0.9213
0.8750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.69767358
-Hartree energ DENC = -77898.95460897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98709135
PAW double counting = 82566.62566302 -82170.10982127
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.70479297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73002841 eV
energy without entropy = -846.74162428 energy(sigma->0) = -846.73389370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1069210E-02 (-0.2427407E-04)
number of electron 559.9999809 magnetization
augmentation part 41.6855484 magnetization
Broyden mixing:
rms(total) = 0.26468E-02 rms(broyden)= 0.26448E-02
rms(prec ) = 0.31080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6978
5.5976 2.8226 2.4610 1.3597 1.1692 1.1692 1.0130 1.0130 1.0465 1.0465
0.8380 0.8380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.69767358
-Hartree energ DENC = -77900.15236088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98148387
PAW double counting = 82550.45207142 -82153.93712984
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.50160262
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73109762 eV
energy without entropy = -846.74269349 energy(sigma->0) = -846.73496291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.6459481E-03 (-0.3183832E-05)
number of electron 559.9999809 magnetization
augmentation part 41.6858507 magnetization
Broyden mixing:
rms(total) = 0.14344E-02 rms(broyden)= 0.14342E-02
rms(prec ) = 0.18205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8463
6.7198 3.1383 2.4948 2.4948 0.9689 0.9689 1.1793 1.1793 0.8744 1.0279
1.0279 0.9637 0.9637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.69767358
-Hartree energ DENC = -77900.80011870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97859895
PAW double counting = 82539.82690140 -82143.31230753
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.85125812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73174357 eV
energy without entropy = -846.74333943 energy(sigma->0) = -846.73560886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.5960617E-03 (-0.4280342E-05)
number of electron 559.9999809 magnetization
augmentation part 41.6861736 magnetization
Broyden mixing:
rms(total) = 0.71216E-03 rms(broyden)= 0.71131E-03
rms(prec ) = 0.87343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8428
7.0594 3.3798 2.5845 2.4859 0.9838 0.9838 1.1833 1.1833 1.0227 1.0227
1.0920 1.0920 0.8634 0.8634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.69767358
-Hartree energ DENC = -77901.56494416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97585312
PAW double counting = 82532.31200356 -82135.79827454
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.08341804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73233963 eV
energy without entropy = -846.74393550 energy(sigma->0) = -846.73620492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.1044473E-03 (-0.3255746E-05)
number of electron 559.9999809 magnetization
augmentation part 41.6859422 magnetization
Broyden mixing:
rms(total) = 0.68326E-03 rms(broyden)= 0.68214E-03
rms(prec ) = 0.76667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8088
7.3206 3.5427 2.8005 2.4795 1.2261 1.2261 0.9784 0.9784 1.2097 0.9244
0.9244 1.0379 0.9720 0.8484 0.6630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.69767358
-Hartree energ DENC = -77901.73540061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97826051
PAW double counting = 82534.00950941 -82137.49581675
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.91543707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73244408 eV
energy without entropy = -846.74403994 energy(sigma->0) = -846.73630937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4395016E-04 (-0.3139098E-06)
number of electron 559.9999809 magnetization
augmentation part 41.6860615 magnetization
Broyden mixing:
rms(total) = 0.57781E-03 rms(broyden)= 0.57777E-03
rms(prec ) = 0.62833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8214
7.4135 3.7680 2.8117 2.4464 1.7485 0.9670 0.9670 1.1943 1.1943 0.9736
0.9736 1.0550 1.0550 0.8563 0.8590 0.8590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.69767358
-Hartree energ DENC = -77901.79719794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97834511
PAW double counting = 82533.13015880 -82136.61539310
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.85484135
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73248803 eV
energy without entropy = -846.74408389 energy(sigma->0) = -846.73635332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2376989E-04 (-0.2392877E-06)
number of electron 559.9999809 magnetization
augmentation part 41.6861021 magnetization
Broyden mixing:
rms(total) = 0.24950E-03 rms(broyden)= 0.24936E-03
rms(prec ) = 0.28582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8852
7.7155 4.5869 2.9266 2.4952 2.2455 0.9795 0.9795 1.1573 1.1573 0.9728
0.9728 1.0356 1.0356 1.0918 1.0104 0.8432 0.8432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.69767358
-Hartree energ DENC = -77901.84825465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97886479
PAW double counting = 82535.60538838 -82139.08997386
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.80497690
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73251180 eV
energy without entropy = -846.74410766 energy(sigma->0) = -846.73637709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9525946E-05 (-0.1519440E-06)
number of electron 559.9999809 magnetization
augmentation part 41.6861021 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.69767358
-Hartree energ DENC = -77901.90885911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97971269
PAW double counting = 82536.20823716 -82139.69257814
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.74547436
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73252133 eV
energy without entropy = -846.74411719 energy(sigma->0) = -846.73638661
--------------------------------------------------------------------------------------------------------
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 -90.3356 2 -90.3151 3 -90.2346 4 -89.9558 5 -90.1110
6 -90.2297 7 -90.4533 8 -90.2096 9 -90.2584 10 -90.3239
11 -89.9280 12 -90.4791 13 -90.2170 14 -90.4018 15 -90.4744
16 -90.2975 17 -91.2332 18 -89.9692 19 -90.4165 20 -90.2014
21 -90.5071 22 -90.2635 23 -90.1891 24 -90.7189 25 -89.9480
26 -90.6039 27 -90.1952 28 -91.2399 29 -90.8518 30 -90.6182
31 -90.6480 32 -75.4399 33 -76.3521 34 -76.1638 35 -76.0421
36 -76.4534 37 -76.1530 38 -76.1561 39 -75.9484 40 -76.0658
41 -76.2679 42 -76.0754 43 -75.7761 44 -76.2155 45 -76.3596
46 -76.2181 47 -76.8091 48 -75.4685 49 -76.0168 50 -76.1156
51 -76.1792 52 -76.4208 53 -76.2357 54 -76.1714 55 -76.2198
56 -76.0536 57 -76.3465 58 -76.0550 59 -76.3814 60 -76.1428
61 -76.0937 62 -76.6175 63 -75.4686 64 -76.5288 65 -76.1456
66 -76.9815 67 -76.5048 68 -76.4508 69 -76.1307 70 -76.6494
71 -76.0771 72 -76.4058 73 -76.0615 74 -76.5760 75 -76.2917
76 -76.8265 77 -76.3065 78 -76.4014 79 -75.4934 80 -76.1343
81 -76.1009 82 -76.6011 83 -76.4870 84 -76.2670 85 -76.1736
86 -76.9895 87 -76.0528 88 -76.5890 89 -76.0436 90 -76.5327
91 -76.1994 92 -76.3006 93 -76.2074 94 -76.4667 95 -76.5263
96 -76.5481 97 -76.3832 98 -76.4003 99 -76.0623 100 -76.3751
101 -74.5110 102 -38.9274 103 -40.6607 104 -38.9632 105 -40.6141
106 -38.9406 107 -40.7074 108 -38.9684 109 -40.6866 110 -40.5099
111 -40.3794 112 -40.6166 113 -40.2714 114 -40.1531 115 -40.5786
116 -38.5147 117 -38.5800
E-fermi : -1.1008 XC(G=0): -6.1420 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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258 -3.1234 2.00000
259 -3.1014 2.00000
260 -3.0934 2.00000
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263 -3.0338 2.00000
264 -3.0183 2.00000
265 -2.9997 2.00000
266 -2.9801 2.00000
267 -2.9604 2.00000
268 -2.8882 2.00000
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270 -2.8310 2.00000
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272 -2.7508 2.00000
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274 -2.6788 2.00000
275 -2.6644 2.00000
276 -2.5619 2.00000
277 -2.5064 2.00000
278 -2.5026 2.00000
279 -2.4277 2.00000
280 -1.2693 2.00010
281 2.4997 -0.00000
282 3.1299 -0.00000
283 3.6126 -0.00000
284 3.9865 -0.00000
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286 4.4695 0.00000
287 4.5027 0.00000
288 4.5426 0.00000
289 4.5922 0.00000
290 4.8190 0.00000
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292 5.0462 0.00000
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295 5.2279 0.00000
296 5.2807 0.00000
297 5.3165 0.00000
298 5.3874 0.00000
299 5.4475 0.00000
300 5.5013 0.00000
301 5.6003 0.00000
302 5.6122 0.00000
303 5.7109 0.00000
304 5.7366 0.00000
305 5.8497 0.00000
306 5.8850 0.00000
307 5.9356 0.00000
308 6.0088 0.00000
309 6.0657 0.00000
310 6.0941 0.00000
311 6.1927 0.00000
312 6.2134 0.00000
313 6.2259 0.00000
314 6.2355 0.00000
315 6.3134 0.00000
316 6.3343 0.00000
317 6.3603 0.00000
318 6.4138 0.00000
319 6.4260 0.00000
320 6.4826 0.00000
321 6.5155 0.00000
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323 6.5861 0.00000
324 6.5920 0.00000
325 6.6177 0.00000
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327 6.6567 0.00000
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335 6.9043 0.00000
336 6.9238 0.00000
337 6.9506 0.00000
338 7.0061 0.00000
339 7.0387 0.00000
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
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.419 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.017 0.075 -0.081 -0.008 -0.033
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0.017 -0.012 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.042 -0.119 0.022 5.976 0.046 -0.009 -1.964
-0.081 0.047 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.008 0.005 -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 57576.71662 57525.04520-69115.25265 -74.16270 420.09564 -162.97318
Hartree 67504.94472 67211.72377-56814.64140 0.08240 460.73626 -107.45941
E(xc) -2611.05770 -2609.63346 -2611.12823 0.63513 -0.11650 -0.47743
Local ************************118024.46267 83.16947 -901.07568 236.57151
n-local -800.30565 -794.88753 -781.93022 -10.79306 -5.37398 1.33715
augment 335.31930 332.12311 329.94293 0.67486 1.84261 1.97487
Kinetic 10529.65271 10478.99237 10443.59159 8.60512 28.19163 27.82923
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4354640 -23.2849362 -41.3581170 8.2112242 4.2999729 -3.1972509
in kB -12.5577471 -16.7707806 -29.7878379 5.9140656 3.0970195 -2.3027932
external PRESSURE = -19.7054552 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
-----------------------------------------------------------------------------------------------
0.462E+01 0.110E+02 0.734E+02 -.415E+01 -.102E+02 -.733E+02 -.453E+00 -.747E+00 -.307E-01 -.453E-04 -.103E-03 -.281E-03
0.239E+01 0.781E+01 0.231E+03 -.254E+01 -.760E+01 -.231E+03 0.769E-01 -.262E+00 -.303E+00 0.329E-05 -.305E-04 0.173E-03
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0.239E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.147E+01 -.353E-04 -.159E-04 0.206E-03
0.169E+02 -.106E+01 -.772E+02 -.142E+02 0.232E+01 0.778E+02 -.280E+01 -.743E+00 -.111E+01 -.704E-04 -.324E-05 -.426E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.303E-06 -.633E-04 -.230E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.303E-04 -.398E-04 -.866E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.237E-04 -.365E-04 0.670E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.289E-04 0.800E-04 -.153E-03
-.332E+02 0.389E+02 -.271E+02 0.390E+02 -.419E+02 0.225E+02 -.574E+01 0.303E+01 0.443E+01 0.332E-04 -.573E-04 -.173E-04
0.454E+02 0.551E+02 -.965E+02 -.513E+02 -.598E+02 0.932E+02 0.582E+01 0.468E+01 0.330E+01 -.114E-04 -.998E-04 0.395E-04
0.463E+02 -.762E+02 -.146E+03 -.512E+02 0.828E+02 0.145E+03 0.489E+01 -.665E+01 0.472E+00 -.106E-03 -.346E-04 0.142E-03
-.243E+02 0.750E+02 -.163E+03 0.267E+02 -.827E+02 0.163E+03 -.240E+01 0.777E+01 -.490E+00 0.418E-04 0.170E-04 0.256E-03
0.380E+02 -.237E+01 -.194E+03 -.428E+02 -.359E+00 0.200E+03 0.504E+01 0.265E+01 -.603E+01 0.169E-04 0.533E-04 0.286E-03
-.914E+02 -.632E+01 -.156E+03 0.992E+02 0.715E+01 0.157E+03 -.808E+01 -.707E+00 -.838E+00 -.583E-04 0.508E-04 0.179E-03
-.517E+02 0.204E+02 -.141E+03 0.584E+02 -.239E+02 0.143E+03 -.694E+01 0.373E+01 -.176E+01 -.127E-03 0.512E-04 0.156E-03
0.296E+02 -.310E+02 -.691E+02 -.306E+02 0.312E+02 0.612E+02 0.981E+00 -.215E+00 0.810E+01 -.753E-04 0.726E-04 0.300E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.342E+02 0.999E+02 0.909E-12 -.302E-12 -.261E-11 0.138E+03 0.343E+02 -.999E+02 -.636E-03 0.132E-02 0.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.024195 0.078879 0.038180
3.63426 1.19171 7.19257 -0.077853 -0.055329 -0.089936
2.94107 0.85094 14.25441 -0.036247 -0.046963 -0.085593
0.97123 3.85722 3.50329 -0.011710 -0.027870 -0.038928
0.90298 3.70573 10.83359 -0.061133 0.507859 -0.572376
3.41744 3.59745 5.35298 -0.004645 0.009414 -0.094829
3.35726 3.37305 12.56868 0.054510 -0.017000 -0.009737
1.24822 6.13428 8.94548 -0.100414 -0.211513 0.204324
3.69168 6.06675 7.18110 -0.034688 0.005733 0.021326
3.28523 5.73772 14.52743 -0.058507 -0.031931 -0.144345
1.09875 8.71490 3.43082 -0.002234 -0.011867 -0.054100
0.85291 8.51974 10.85694 0.477643 -0.220733 -0.000745
3.49687 8.47842 5.34982 -0.013135 -0.033801 -0.099686
3.37307 8.15518 12.64161 0.049157 -0.009744 -0.035734
6.08082 1.67149 9.05690 0.018123 -0.047860 -0.229395
8.46497 0.94761 7.21716 0.069148 -0.029157 -0.127636
7.92908 1.18957 14.45012 0.029153 0.014980 0.019469
5.80672 3.57953 3.47663 0.043266 -0.015882 -0.027759
5.83939 4.12208 10.79654 -0.278712 0.850902 -0.224956
8.24510 3.37049 5.37307 0.016661 0.060364 -0.098816
8.16414 3.44039 12.55488 0.036948 0.050772 -0.022255
6.15272 6.59847 9.01979 -0.060810 -0.083947 0.099572
8.52731 5.87548 7.14392 0.060078 0.014208 0.005902
7.99971 6.40134 15.23111 -0.144393 -0.052995 0.011374
5.87792 8.45681 3.45466 0.041600 -0.007047 -0.018139
5.74215 8.99612 10.84903 0.338195 -0.650232 0.565607
8.34349 8.26946 5.30158 -0.001131 0.011726 -0.122085
8.19729 8.34812 12.75440 0.031404 0.027970 0.028916
9.41046 3.76796 15.24781 0.038894 0.026900 -0.044070
5.27783 2.07726 15.19262 0.060498 0.098357 0.025318
5.59991 4.94601 16.30474 0.437238 -0.160934 -0.159376
0.68906 0.15158 2.41805 -0.010639 -0.018619 0.025457
0.78567 0.28331 10.26951 -0.110080 -0.021830 -0.008517
2.92915 2.34931 6.28508 0.005236 0.004406 0.041831
2.93549 1.81489 12.93152 -0.048761 0.006857 -0.046727
1.49618 2.62137 2.51760 0.004437 0.039877 0.015821
1.51343 2.69829 9.71899 -0.027506 -0.154707 -0.058905
4.06631 4.77389 6.27283 0.021356 -0.067185 -0.001780
3.50416 4.24198 13.94942 -0.012672 0.024987 -0.039681
4.52441 3.01355 4.30959 0.029162 -0.022105 0.019499
4.36128 3.65678 11.25752 -0.531760 -0.656893 1.262627
2.16173 4.24702 4.55125 -0.036834 0.020475 0.026449
1.92704 3.96477 12.03120 0.033257 0.012060 0.020752
2.59657 0.68791 8.34404 0.017491 -0.004341 -0.006052
1.46616 0.69405 14.92247 -0.083097 -0.004501 0.013804
0.12807 1.41329 7.87155 -0.029018 0.026311 -0.012509
8.72642 2.25346 15.42699 -0.001894 -0.014724 0.036146
0.48642 5.07362 2.56712 -0.004573 -0.018340 0.029324
0.68239 5.13945 10.10047 -0.272798 0.155314 -0.449205
2.99592 7.23511 6.28094 -0.014553 0.044948 0.000452
3.74782 6.70611 13.27734 0.116181 0.050950 0.027004
1.60715 7.43449 2.49554 0.003322 0.003902 0.026898
1.39514 7.58721 9.65202 -0.045560 0.129041 0.025279
4.10124 9.67208 6.28252 0.020164 -0.023062 0.031029
3.66018 9.20077 13.85149 0.014196 -0.015148 -0.017133
4.63566 7.89038 4.34491 0.010139 0.003032 0.039275
4.27747 8.48321 11.32740 0.095475 -0.123863 0.081921
2.26703 9.11407 4.49902 -0.013813 0.024521 0.040249
1.82319 8.39611 12.16987 0.050159 -0.131840 0.001269
2.69151 5.62938 8.39388 0.058895 0.020200 -0.059353
0.27148 6.26216 7.65740 -0.008676 0.062145 -0.069153
9.00346 5.23845 15.91653 0.100879 0.041539 0.057536
5.42859 9.62889 2.44543 0.011355 -0.014032 0.018642
5.59987 0.78541 10.34024 0.073980 -0.058264 0.250482
7.95691 1.90265 6.00586 -0.026344 0.020518 0.047936
7.64971 1.95623 13.02692 0.004510 0.030552 -0.009601
6.33020 2.31104 2.53359 -0.014821 0.026191 0.013843
6.41125 3.16724 9.60722 0.082390 -0.052368 0.198980
8.55761 4.33848 6.64003 -0.012067 -0.084516 -0.025011
8.98725 4.17914 13.72526 0.059933 -0.028452 -0.002803
9.49345 3.21236 4.35201 0.046887 -0.032706 0.009508
9.21417 3.18482 11.40914 1.085480 -0.320775 -1.707431
6.97112 3.95283 4.55476 -0.039124 0.013119 0.022033
6.87321 4.24593 12.05028 0.011685 -0.001732 -0.007077
7.38561 0.95345 8.42688 -0.092149 0.026111 0.088710
6.50787 0.95561 15.24631 -0.020632 -0.103675 -0.054870
4.94423 1.81539 7.91366 0.079949 0.016692 0.094790
3.82524 1.43941 15.50652 -0.006872 -0.007513 -0.023068
5.39188 4.76836 2.47371 -0.007156 -0.005414 -0.002613
5.71996 5.64559 10.25988 -0.195291 0.062422 -0.331564
8.04192 6.78240 5.88734 -0.032921 0.037043 0.011888
8.18811 7.00754 13.70379 0.170950 0.016727 -0.000557
6.37031 7.17392 2.51569 0.011501 0.020662 0.019670
6.31022 8.09821 9.62411 -0.002469 0.127725 -0.040776
8.65981 9.20799 6.59356 0.012253 -0.020286 0.029762
8.64087 9.53979 13.90795 0.029387 -0.017837 -0.016321
9.59077 8.13619 4.28109 0.058673 -0.028094 0.027020
9.11864 8.07752 11.38299 -0.664367 0.455831 1.602494
7.07350 8.86620 4.48648 -0.048615 0.038815 0.007455
6.75020 8.83340 12.16276 -0.016758 0.015913 -0.022166
7.55532 6.06459 8.42570 -0.023520 -0.006601 0.004275
6.57268 5.62316 15.17759 -0.064859 -0.222513 -0.117213
5.06044 6.64361 7.82687 0.012458 0.022119 -0.037219
4.18054 5.69482 15.93787 -0.249855 0.098045 -0.159335
5.48773 3.32082 16.19309 0.188687 0.055763 -0.116952
5.27216 2.59533 13.62528 -0.021762 -0.149387 -0.056705
8.07403 7.57940 16.36674 0.002097 -0.032042 -0.060632
1.18809 3.56282 15.76846 0.004480 -0.021518 -0.020559
1.78139 6.29114 14.81006 0.015682 0.106623 0.155437
6.25428 5.10086 17.81693 -0.328237 0.387950 -0.161196
3.90897 6.47738 18.51172 -0.095614 0.156900 0.560549
0.99677 1.09538 2.51430 0.003389 -0.015825 -0.014631
1.93781 2.90544 1.70088 0.007620 -0.015760 -0.006773
0.92650 5.96792 2.56807 0.010258 0.010808 -0.012746
2.03831 7.68318 1.66149 0.000599 -0.016430 0.001780
5.76374 0.82128 2.53251 0.003455 -0.014946 -0.029281
6.70644 2.57656 1.67841 0.000135 -0.012058 0.000322
5.76637 5.69054 2.53888 0.013786 0.017993 -0.012908
6.75992 7.42664 1.66255 0.003912 -0.020128 0.001781
5.99970 2.20477 13.09395 0.026676 -0.039093 -0.098726
0.78391 0.13461 14.50463 -0.055773 -0.030428 -0.015529
7.48894 8.35179 16.27985 0.035966 -0.060310 -0.004009
1.45513 2.62158 15.81296 0.017440 -0.011432 0.003143
1.20809 5.96131 15.52330 0.182245 -0.078072 0.176948
7.22547 5.18641 17.88353 -0.282486 0.122085 -0.068697
4.75671 6.01844 18.69139 -0.217963 0.213622 -0.087949
3.82501 6.48696 17.53901 -0.017376 -0.014688 0.204366
-----------------------------------------------------------------------------------
total drift: 0.048580 0.086439 0.001798
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7325213270 eV
energy without entropy= -846.7441171891 energy(sigma->0) = -846.73638661
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.991 0.507 2.131
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.149
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.471 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.958 0.485 2.062
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.620 0.976 0.507 2.103
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.478 2.052
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
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 0.616 0.966 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.945
29 0.624 0.958 0.476 2.058
30 0.630 0.985 0.501 2.117
31 0.621 0.959 0.482 2.062
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 2.980 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 4.233
39 1.235 3.002 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.222
46 1.230 3.004 0.005 4.240
47 1.236 2.962 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.984 0.005 4.224
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.996 0.005 4.234
58 1.234 2.992 0.005 4.231
59 1.233 2.989 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.196
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
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 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.957 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.245 2.972 0.008 4.225
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.976 0.005 4.210
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.988 0.006 4.233
93 1.231 3.007 0.005 4.242
94 1.236 2.972 0.006 4.213
95 1.234 2.998 0.005 4.237
96 1.246 2.984 0.011 4.241
97 1.243 2.954 0.011 4.208
98 1.246 2.958 0.011 4.214
99 1.240 2.968 0.010 4.219
100 1.239 2.959 0.010 4.208
101 1.247 2.942 0.015 4.204
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.149 0.006 0.000 0.155
116 0.153 0.006 0.000 0.159
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.12 239.34 16.12 363.57
total amount of memory used by VASP MPI-rank0 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1075.891
User time (sec): 890.815
System time (sec): 185.076
Elapsed time (sec): 1077.180
Maximum memory used (kb): 942356.
Average memory used (kb): N/A
Minor page faults: 308868
Major page faults: 0
Voluntary context switches: 23751