iterations/neb0_image03_iter7_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 21:32:32
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.346 0.536- 39 1.63 43 1.64 35 1.66 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 0.327 0.591 0.617- 39 1.63 51 1.65 99 1.65 94 1.68
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 59 1.63 88 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.839 0.539- 51 1.61 57 1.62 55 1.63 59 1.63
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.656 0.651- 92 1.62 97 1.63 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 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.544 0.216 0.649- 95 1.60 78 1.62 96 1.65 76 1.67
31 0.573 0.508 0.697- 92 1.60 95 1.64 100 1.69 94 1.82
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.300 0.186 0.552- 3 1.64 7 1.66
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 0.358 0.436 0.594- 7 1.63 10 1.63
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.68
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.070 0.638- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.658- 17 1.65 29 1.68
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.378 0.688 0.563- 14 1.61 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 0.945 0.591- 3 1.62 14 1.63
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.186 0.864 0.519- 12 1.63 14 1.63
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.921 0.537 0.679- 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 0.200 0.556- 17 1.64 21 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.923 0.427 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.435 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.651- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.394 0.152 0.662- 30 1.62 3 1.65
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.837 0.718 0.585- 28 1.65 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 0.978 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.906 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.670 0.579 0.651- 31 1.60 24 1.62
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.414 0.596 0.679- 10 1.68 31 1.82
95 0.570 0.341 0.692- 30 1.60 31 1.64
96 0.541 0.266 0.582- 110 0.98 30 1.65
97 0.828 0.778 0.698- 112 0.97 24 1.63
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.168 0.644 0.628- 114 0.98 10 1.65
100 0.649 0.516 0.762- 115 1.00 31 1.69
101 0.387 0.675 0.787- 117 1.04 116 1.21
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.615 0.226 0.559- 96 0.98
111 0.082 0.013 0.619- 45 0.98
112 0.767 0.856 0.694- 97 0.97
113 0.149 0.270 0.676- 98 0.98
114 0.124 0.611 0.663- 99 0.98
115 0.748 0.529 0.772- 100 1.00
116 0.487 0.617 0.806- 101 1.21
117 0.350 0.694 0.747- 101 1.04
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
0.303203420 0.088175810 0.608798280
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344330600 0.346242320 0.536439400
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.327039350 0.591036350 0.617055800
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.344985670 0.839169160 0.539082320
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814070940 0.121060220 0.616655800
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837829150 0.352693690 0.535910810
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.817331100 0.656058560 0.650590990
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840608280 0.855225620 0.544605030
0.965176730 0.386316520 0.650976120
0.543548230 0.215820600 0.649076130
0.573272610 0.508235600 0.697224600
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300115710 0.186494300 0.552180250
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358233150 0.436446770 0.594493220
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197655000 0.406937330 0.513340950
0.266469850 0.070596270 0.356161400
0.151962060 0.069793170 0.637664820
0.013143400 0.145037230 0.335993460
0.897163730 0.229393150 0.658411110
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.378119670 0.688041110 0.563364130
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.376331760 0.944649110 0.591347600
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.185995100 0.863663270 0.519468590
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.920932420 0.536739830 0.679112950
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784653830 0.200430110 0.556114330
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922739220 0.427413130 0.585893090
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705191790 0.435345530 0.514446240
0.757940430 0.097847130 0.359697430
0.667836930 0.098523010 0.650770280
0.507396410 0.186302410 0.337791170
0.393982040 0.151550590 0.662042970
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.837262690 0.717523910 0.585390950
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886647570 0.977755470 0.593638990
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692512620 0.906153000 0.519138210
0.775356140 0.622372230 0.359647080
0.669940750 0.578904620 0.650709520
0.519321740 0.681792840 0.334086530
0.414197980 0.595729560 0.678716650
0.569565950 0.340700350 0.692341040
0.540609380 0.265861070 0.581988960
0.828041010 0.777785020 0.698400450
0.120776110 0.366623960 0.673803080
0.168198140 0.644242300 0.627821530
0.649106620 0.516461060 0.761982450
0.386723030 0.674949660 0.787447950
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
0.614800540 0.225851750 0.558943650
0.081972900 0.012985430 0.619386820
0.767073410 0.856131480 0.694433200
0.149347980 0.270375160 0.675616130
0.124123630 0.611246310 0.662607960
0.748334390 0.529290890 0.771719120
0.487095010 0.616710620 0.805833460
0.350177200 0.694347320 0.746701320
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
0.30320342 0.08817581 0.60879828
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34433060 0.34624232 0.53643940
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.32703935 0.59103635 0.61705580
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34498567 0.83916916 0.53908232
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81407094 0.12106022 0.61665580
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83782915 0.35269369 0.53591081
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81733110 0.65605856 0.65059099
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84060828 0.85522562 0.54460503
0.96517673 0.38631652 0.65097612
0.54354823 0.21582060 0.64907613
0.57327261 0.50823560 0.69722460
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30011571 0.18649430 0.55218025
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35823315 0.43644677 0.59449322
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19765500 0.40693733 0.51334095
0.26646985 0.07059627 0.35616140
0.15196206 0.06979317 0.63766482
0.01314340 0.14503723 0.33599346
0.89716373 0.22939315 0.65841111
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37811967 0.68804111 0.56336413
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37633176 0.94464911 0.59134760
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18599510 0.86366327 0.51946859
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92093242 0.53673983 0.67911295
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78465383 0.20043011 0.55611433
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92273922 0.42741313 0.58589309
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70519179 0.43534553 0.51444624
0.75794043 0.09784713 0.35969743
0.66783693 0.09852301 0.65077028
0.50739641 0.18630241 0.33779117
0.39398204 0.15155059 0.66204297
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83726269 0.71752391 0.58539095
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88664757 0.97775547 0.59363899
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69251262 0.90615300 0.51913821
0.77535614 0.62237223 0.35964708
0.66994075 0.57890462 0.65070952
0.51932174 0.68179284 0.33408653
0.41419798 0.59572956 0.67871665
0.56956595 0.34070035 0.69234104
0.54060938 0.26586107 0.58198896
0.82804101 0.77778502 0.69840045
0.12077611 0.36662396 0.67380308
0.16819814 0.64424230 0.62782153
0.64910662 0.51646106 0.76198245
0.38672303 0.67494966 0.78744795
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
0.61480054 0.22585175 0.55894365
0.08197290 0.01298543 0.61938682
0.76707341 0.85613148 0.69443320
0.14934798 0.27037516 0.67561613
0.12412363 0.61124631 0.66260796
0.74833439 0.52929089 0.77171912
0.48709501 0.61671062 0.80583346
0.35017720 0.69434732 0.74670132
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.95451115 0.85921331 14.26273129
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35526755 3.37389596 12.56753060
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.18677608 5.75924733 14.45618582
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36165076 8.17713283 12.62944809
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93256774 1.17964952 14.44681475
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16407534 3.43676018 12.55514697
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.96433578 6.39284455 15.24183752
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19115607 8.33359211 12.75883237
9.40499091 3.76439179 15.25086023
5.29650789 2.10302499 15.20634787
5.58615176 4.95241032 16.33435482
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92442352 1.81726014 12.93630220
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49073845 4.25287699 13.92759692
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92601357 3.96532756 12.02638751
2.59656749 0.68791265 8.34403531
1.48076694 0.68008698 14.93900735
0.12807350 1.41328918 7.87154726
8.74225048 2.23528026 15.42504479
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68451906 6.70449275 13.19831456
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66709710 9.20496322 13.85390234
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81239577 8.41581128 12.16994390
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.97386020 5.23016466 15.91004088
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64591801 1.95305513 13.02846857
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.99146624 4.16485031 13.72611583
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87161446 4.24214615 12.05228189
7.38561409 0.95345375 8.42687629
6.50761675 0.96003974 15.24603787
4.94423299 1.81539030 7.91366344
3.83908707 1.47675745 15.51013085
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.15855558 6.99178259 13.71435185
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.63977765 9.52756218 13.90758429
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74806457 8.82984480 12.16220386
7.55531834 6.06459417 8.42569670
6.52811705 5.64103187 15.24461441
5.06043722 6.64360761 7.82687232
4.03607766 5.80497947 15.90075649
5.55003288 3.31989323 16.21994434
5.26787079 2.59063534 13.63465112
8.06869657 7.57898613 16.36190225
1.17688106 3.57250119 15.78564294
1.63897650 6.27770313 14.70840190
6.32510262 5.03256184 17.85148100
3.76835296 6.57692547 18.44807859
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
5.99081320 2.20077172 13.09475297
0.79877017 0.12653419 14.51079622
7.47460877 8.34241910 16.26895879
1.45529451 2.63462208 15.82811850
1.20950037 5.95617964 15.52336725
7.29200976 5.15757981 18.07958859
4.74640965 6.00942563 18.87880843
3.41223869 6.76594248 17.49347958
--------------------------------------------------------------------------------------------------------
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 426157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12091. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1355
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4224069E+04 (-0.2385195E+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 = 45906.21817778
-Hartree energ DENC = -76028.78944510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.99209732
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00189066
eigenvalues EBANDS = -1925.41031236
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.06854338 eV
energy without entropy = 4224.07043404 energy(sigma->0) = 4224.06917360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4649879E+04 (-0.4552650E+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 = 45906.21817778
-Hartree energ DENC = -76028.78944510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.99209732
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01265005
eigenvalues EBANDS = -6575.30343837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.81004191 eV
energy without entropy = -425.82269197 energy(sigma->0) = -425.81425860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5149578E+03 (-0.5126361E+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 = 45906.21817778
-Hartree energ DENC = -76028.78944510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.99209732
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160229
eigenvalues EBANDS = -7090.26022796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.76787926 eV
energy without entropy = -940.77948155 energy(sigma->0) = -940.77174669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1243361E+02 (-0.1238601E+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 = 45906.21817778
-Hartree energ DENC = -76028.78944510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.99209732
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159823
eigenvalues EBANDS = -7102.69383500
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.20149036 eV
energy without entropy = -953.21308859 energy(sigma->0) = -953.20535644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4115719E+00 (-0.4110151E+00)
number of electron 559.9999707 magnetization
augmentation part 51.8587121 magnetization
Broyden mixing:
rms(total) = 0.81155E+01 rms(broyden)= 0.81099E+01
rms(prec ) = 0.84281E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.21817778
-Hartree energ DENC = -76028.78944510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.99209732
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159810
eigenvalues EBANDS = -7103.10540673
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.61306222 eV
energy without entropy = -953.62466032 energy(sigma->0) = -953.61692825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081455E+03 (-0.4721845E+02)
number of electron 559.9999756 magnetization
augmentation part 42.1811036 magnetization
Broyden mixing:
rms(total) = 0.37584E+01 rms(broyden)= 0.37561E+01
rms(prec ) = 0.37911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
1.1308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.21817778
-Hartree energ DENC = -77335.03971038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.84260449
PAW double counting = 45838.62027096 -45441.95799512
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5748.87966245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46754785 eV
energy without entropy = -845.47914374 energy(sigma->0) = -845.47141315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4784009E+00 (-0.1428546E+01)
number of electron 559.9999759 magnetization
augmentation part 41.5247554 magnetization
Broyden mixing:
rms(total) = 0.14616E+01 rms(broyden)= 0.14614E+01
rms(prec ) = 0.14897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.2767 1.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.21817778
-Hartree energ DENC = -77539.44733568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.64372822
PAW double counting = 65313.41519535 -64916.36827376
entropy T*S EENTRO = 0.01159599
eigenvalues EBANDS = -5555.17940581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.98914691 eV
energy without entropy = -845.00074290 energy(sigma->0) = -844.99301224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3301746E+00 (-0.9485315E-01)
number of electron 559.9999758 magnetization
augmentation part 41.7283973 magnetization
Broyden mixing:
rms(total) = 0.59437E+00 rms(broyden)= 0.59435E+00
rms(prec ) = 0.61167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5607
1.0862 1.0862 2.5096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.21817778
-Hartree energ DENC = -77638.04419035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.62252918
PAW double counting = 75347.78651522 -74950.80781134
entropy T*S EENTRO = 0.01159599
eigenvalues EBANDS = -5460.16295980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.65897233 eV
energy without entropy = -844.67056832 energy(sigma->0) = -844.66283766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3893245E-01 (-0.4131561E-01)
number of electron 559.9999758 magnetization
augmentation part 41.6568357 magnetization
Broyden mixing:
rms(total) = 0.86835E-01 rms(broyden)= 0.86792E-01
rms(prec ) = 0.97398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4980
2.5177 1.0354 1.0354 1.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.21817778
-Hartree energ DENC = -77763.05003828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.46205566
PAW double counting = 83187.06136864 -82790.64304127
entropy T*S EENTRO = 0.01159601
eigenvalues EBANDS = -5340.39732940
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62003988 eV
energy without entropy = -844.63163589 energy(sigma->0) = -844.62390522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.5839805E-02 (-0.6792997E-02)
number of electron 559.9999759 magnetization
augmentation part 41.6162573 magnetization
Broyden mixing:
rms(total) = 0.58676E-01 rms(broyden)= 0.58648E-01
rms(prec ) = 0.67250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
2.5516 1.6872 1.0283 1.0283 0.6591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.21817778
-Hartree energ DENC = -77785.95779757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.97433768
PAW double counting = 82706.70728889 -82310.25450680
entropy T*S EENTRO = 0.01159601
eigenvalues EBANDS = -5318.04214667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62587969 eV
energy without entropy = -844.63747570 energy(sigma->0) = -844.62974502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7236956E-03 (-0.6852118E-03)
number of electron 559.9999759 magnetization
augmentation part 41.6279670 magnetization
Broyden mixing:
rms(total) = 0.32474E-01 rms(broyden)= 0.32471E-01
rms(prec ) = 0.41745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
2.5052 2.2872 1.0170 1.0170 1.0186 1.0186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.21817778
-Hartree energ DENC = -77797.80666363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.09769945
PAW double counting = 82491.91642490 -82095.38404428
entropy T*S EENTRO = 0.01159602
eigenvalues EBANDS = -5306.39551722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62515599 eV
energy without entropy = -844.63675201 energy(sigma->0) = -844.62902133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5345168E-03 (-0.7031158E-03)
number of electron 559.9999759 magnetization
augmentation part 41.6293075 magnetization
Broyden mixing:
rms(total) = 0.11565E-01 rms(broyden)= 0.11552E-01
rms(prec ) = 0.20999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
2.9613 2.5177 1.1454 1.1454 0.8879 0.9422 0.9422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.21817778
-Hartree energ DENC = -77815.37235019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.23735275
PAW double counting = 82180.81996684 -81784.22161498
entropy T*S EENTRO = 0.01159603
eigenvalues EBANDS = -5289.03598973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62569051 eV
energy without entropy = -844.63728654 energy(sigma->0) = -844.62955585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.2646785E-02 (-0.4239773E-03)
number of electron 559.9999758 magnetization
augmentation part 41.6337423 magnetization
Broyden mixing:
rms(total) = 0.13149E-01 rms(broyden)= 0.13143E-01
rms(prec ) = 0.17540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
3.1218 2.5433 1.1768 1.1768 1.1471 1.1471 0.8773 0.8773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.21817778
-Hartree energ DENC = -77828.50402248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31338384
PAW double counting = 82092.29486317 -81695.65319712
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -5276.02630951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62833729 eV
energy without entropy = -844.63993333 energy(sigma->0) = -844.63220264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3816094E-02 (-0.2788378E-03)
number of electron 559.9999758 magnetization
augmentation part 41.6326641 magnetization
Broyden mixing:
rms(total) = 0.89326E-02 rms(broyden)= 0.89238E-02
rms(prec ) = 0.11942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6368
3.6191 2.4217 2.4217 1.1550 1.1550 0.8860 1.0114 1.0308 1.0308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.21817778
-Hartree energ DENC = -77836.61469746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.34219124
PAW double counting = 82144.32539023 -81747.68488052
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -5267.94710169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.63215339 eV
energy without entropy = -844.64374943 energy(sigma->0) = -844.63601873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5014350E-02 (-0.1389088E-03)
number of electron 559.9999758 magnetization
augmentation part 41.6311630 magnetization
Broyden mixing:
rms(total) = 0.41107E-02 rms(broyden)= 0.41043E-02
rms(prec ) = 0.55525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7161
4.8486 2.7552 2.4766 1.0930 1.0930 1.0892 1.0892 0.9213 0.9213 0.8732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.21817778
-Hartree energ DENC = -77846.23433773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37523852
PAW double counting = 82243.39272588 -81846.75906559
entropy T*S EENTRO = 0.01159605
eigenvalues EBANDS = -5258.35867364
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.63716774 eV
energy without entropy = -844.64876378 energy(sigma->0) = -844.64103308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1792928E-02 (-0.3859768E-04)
number of electron 559.9999758 magnetization
augmentation part 41.6300296 magnetization
Broyden mixing:
rms(total) = 0.35451E-02 rms(broyden)= 0.35438E-02
rms(prec ) = 0.42273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6909
5.2595 2.7970 2.4674 1.0517 1.0517 1.1181 1.1181 0.8465 0.9686 0.9606
0.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.21817778
-Hartree energ DENC = -77849.67983518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37905976
PAW double counting = 82245.46113309 -81848.83060023
entropy T*S EENTRO = 0.01159605
eigenvalues EBANDS = -5254.91566292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.63896066 eV
energy without entropy = -844.65055671 energy(sigma->0) = -844.64282601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.9092248E-03 (-0.1544346E-04)
number of electron 559.9999758 magnetization
augmentation part 41.6300582 magnetization
Broyden mixing:
rms(total) = 0.23213E-02 rms(broyden)= 0.23199E-02
rms(prec ) = 0.28279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7429
5.7440 2.8053 2.4517 1.4307 1.4307 1.2244 1.0555 1.0555 0.8891 0.8891
0.9693 0.9693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.21817778
-Hartree energ DENC = -77850.67166461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37578851
PAW double counting = 82235.98331122 -81839.35327143
entropy T*S EENTRO = 0.01159605
eigenvalues EBANDS = -5253.92097839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.63986989 eV
energy without entropy = -844.65146594 energy(sigma->0) = -844.64373524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.7974815E-03 (-0.3211068E-05)
number of electron 559.9999758 magnetization
augmentation part 41.6303326 magnetization
Broyden mixing:
rms(total) = 0.13990E-02 rms(broyden)= 0.13987E-02
rms(prec ) = 0.17587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8563
6.8341 3.2208 2.5259 2.3868 1.1761 1.1761 1.0312 1.0312 0.8653 1.0042
1.0042 0.9377 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.21817778
-Hartree energ DENC = -77851.43144562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37205141
PAW double counting = 82226.09353657 -81829.46373453
entropy T*S EENTRO = 0.01159605
eigenvalues EBANDS = -5253.15802003
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.64066737 eV
energy without entropy = -844.65226342 energy(sigma->0) = -844.64453272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.5344297E-03 (-0.3136369E-05)
number of electron 559.9999758 magnetization
augmentation part 41.6305845 magnetization
Broyden mixing:
rms(total) = 0.85110E-03 rms(broyden)= 0.85072E-03
rms(prec ) = 0.99858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8547
7.1283 3.3146 2.6045 2.4547 1.2740 1.2740 0.9754 0.9754 0.8620 0.8620
1.0374 1.0374 1.0832 1.0832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.21817778
-Hartree energ DENC = -77852.08434762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.36944911
PAW double counting = 82220.41899583 -81823.78997941
entropy T*S EENTRO = 0.01159605
eigenvalues EBANDS = -5252.50226452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.64120180 eV
energy without entropy = -844.65279785 energy(sigma->0) = -844.64506715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.1091637E-03 (-0.3923945E-05)
number of electron 559.9999758 magnetization
augmentation part 41.6304606 magnetization
Broyden mixing:
rms(total) = 0.72012E-03 rms(broyden)= 0.71874E-03
rms(prec ) = 0.79654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8007
7.2792 3.4266 2.7367 2.4609 1.2751 1.2751 0.9802 0.9802 1.1081 1.1081
0.8819 0.8878 0.8878 0.8613 0.8613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.21817778
-Hartree energ DENC = -77852.21812389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37189994
PAW double counting = 82219.91816012 -81823.28883697
entropy T*S EENTRO = 0.01159605
eigenvalues EBANDS = -5252.37135498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.64131096 eV
energy without entropy = -844.65290701 energy(sigma->0) = -844.64517631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3647675E-04 (-0.4420477E-06)
number of electron 559.9999758 magnetization
augmentation part 41.6305382 magnetization
Broyden mixing:
rms(total) = 0.54820E-03 rms(broyden)= 0.54814E-03
rms(prec ) = 0.59805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8159
7.3621 3.5946 2.8115 2.4393 1.4276 1.4276 1.2864 0.9866 0.9866 0.9751
0.9751 1.0768 1.0768 0.8442 0.8918 0.8918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.21817778
-Hartree energ DENC = -77852.25000200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37186756
PAW double counting = 82219.70035386 -81823.07029565
entropy T*S EENTRO = 0.01159605
eigenvalues EBANDS = -5252.34021603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.64134744 eV
energy without entropy = -844.65294349 energy(sigma->0) = -844.64521279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2613909E-04 (-0.3031401E-06)
number of electron 559.9999758 magnetization
augmentation part 41.6305453 magnetization
Broyden mixing:
rms(total) = 0.22916E-03 rms(broyden)= 0.22895E-03
rms(prec ) = 0.26378E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8911
7.9239 4.5633 2.8783 2.4767 2.0514 1.3268 1.3268 1.0030 1.0030 0.9458
0.9458 1.0058 1.0058 0.9803 0.9803 0.8660 0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.21817778
-Hartree energ DENC = -77852.28885232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37245825
PAW double counting = 82220.93328097 -81824.30269802
entropy T*S EENTRO = 0.01159605
eigenvalues EBANDS = -5252.30250728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.64137358 eV
energy without entropy = -844.65296963 energy(sigma->0) = -844.64523893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9148840E-05 (-0.1147664E-06)
number of electron 559.9999758 magnetization
augmentation part 41.6305453 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.21817778
-Hartree energ DENC = -77852.33498899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37274859
PAW double counting = 82221.33962431 -81824.70887049
entropy T*S EENTRO = 0.01159605
eigenvalues EBANDS = -5252.25684096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.64138273 eV
energy without entropy = -844.65297878 energy(sigma->0) = -844.64524808
--------------------------------------------------------------------------------------------------------
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 -90.2771 2 -90.2854 3 -90.2101 4 -89.9617 5 -90.0292
6 -90.2183 7 -90.3510 8 -90.1615 9 -90.2293 10 -90.1218
11 -89.9339 12 -90.3884 13 -90.2056 14 -90.2599 15 -90.4315
16 -90.2662 17 -91.1486 18 -89.9776 19 -90.3652 20 -90.1897
21 -90.4398 22 -90.2209 23 -90.1607 24 -90.6620 25 -89.9560
26 -90.5463 27 -90.1839 28 -91.2042 29 -90.7541 30 -90.5762
31 -91.0211 32 -75.4529 33 -76.2697 34 -76.1428 35 -75.9831
36 -76.4682 37 -76.0885 38 -76.1361 39 -75.8714 40 -76.0645
41 -76.2020 42 -76.0720 43 -75.6982 44 -76.1733 45 -76.2718
46 -76.1746 47 -76.6931 48 -75.4827 49 -75.9518 50 -76.0953
51 -76.1024 52 -76.4365 53 -76.1862 54 -76.1510 55 -76.1947
56 -76.0521 57 -76.2847 58 -76.0515 59 -76.3169 60 -76.1017
61 -76.0575 62 -76.4772 63 -75.4842 64 -76.4794 65 -76.1256
66 -76.9042 67 -76.5222 68 -76.4026 69 -76.1087 70 -76.5711
71 -76.0745 72 -76.3350 73 -76.0592 74 -76.5300 75 -76.2525
76 -76.7291 77 -76.2712 78 -76.3477 79 -75.5124 80 -76.0859
81 -76.0826 82 -76.5498 83 -76.5067 84 -76.2170 85 -76.1507
86 -76.9208 87 -76.0507 88 -76.5049 89 -76.0413 90 -76.4665
91 -76.1620 92 -76.4501 93 -76.1726 94 -75.8328 95 -76.6810
96 -76.5167 97 -76.2949 98 -76.3478 99 -75.9996 100 -76.2020
101 -74.3116 102 -38.9411 103 -40.6805 104 -38.9782 105 -40.6346
106 -38.9568 107 -40.7300 108 -38.9882 109 -40.7123 110 -40.4584
111 -40.2891 112 -40.5495 113 -40.2243 114 -40.0694 115 -40.2660
116 -37.7034 117 -38.1985
E-fermi : -0.7932 XC(G=0): -6.1582 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8439 2.00000
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250 -3.2400 2.00000
251 -3.2181 2.00000
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254 -3.1556 2.00000
255 -3.1336 2.00000
256 -3.1196 2.00000
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259 -3.0679 2.00000
260 -3.0486 2.00000
261 -3.0247 2.00000
262 -3.0054 2.00000
263 -2.9968 2.00000
264 -2.9697 2.00000
265 -2.9628 2.00000
266 -2.9227 2.00000
267 -2.8602 2.00000
268 -2.8435 2.00000
269 -2.8220 2.00000
270 -2.7792 2.00000
271 -2.7174 2.00000
272 -2.6829 2.00000
273 -2.6683 2.00000
274 -2.6411 2.00000
275 -2.5730 2.00000
276 -2.5097 2.00000
277 -2.4479 2.00000
278 -2.4342 2.00000
279 -1.5901 2.00000
280 -0.9616 2.00016
281 2.4821 -0.00000
282 3.1156 -0.00000
283 3.3743 -0.00000
284 3.7619 -0.00000
285 4.2384 -0.00000
286 4.3741 -0.00000
287 4.4391 -0.00000
288 4.4661 -0.00000
289 4.5390 0.00000
290 4.5998 0.00000
291 4.8057 0.00000
292 4.8374 0.00000
293 5.0302 0.00000
294 5.1538 0.00000
295 5.2062 0.00000
296 5.2392 0.00000
297 5.3145 0.00000
298 5.3645 0.00000
299 5.3960 0.00000
300 5.4496 0.00000
301 5.4892 0.00000
302 5.5580 0.00000
303 5.6927 0.00000
304 5.7699 0.00000
305 5.7793 0.00000
306 5.8589 0.00000
307 5.9404 0.00000
308 5.9604 0.00000
309 5.9934 0.00000
310 6.0784 0.00000
311 6.1907 0.00000
312 6.2212 0.00000
313 6.2421 0.00000
314 6.2626 0.00000
315 6.3235 0.00000
316 6.3291 0.00000
317 6.3564 0.00000
318 6.3745 0.00000
319 6.4098 0.00000
320 6.4196 0.00000
321 6.5228 0.00000
322 6.5329 0.00000
323 6.5567 0.00000
324 6.6057 0.00000
325 6.6283 0.00000
326 6.6488 0.00000
327 6.6777 0.00000
328 6.6809 0.00000
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330 6.7856 0.00000
331 6.8108 0.00000
332 6.8251 0.00000
333 6.8668 0.00000
334 6.8852 0.00000
335 6.8961 0.00000
336 6.9276 0.00000
337 6.9529 0.00000
338 7.0043 0.00000
339 7.0412 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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5 -21.6724 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.206 26.802 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.802 37.405 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
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-0.001 -0.002 -0.000 7.987 -0.000 -0.001 14.905 -0.001
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total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.013 0.076 -0.081 -0.007 -0.034
-7.078 3.882 -0.118 -0.008 -0.043 0.047 0.004 0.019
0.200 -0.118 5.980 0.059 -0.119 -1.968 -0.015 0.046
0.013 -0.008 0.059 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.043 -0.119 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.047 -1.968 -0.015 0.046 0.668 0.005 -0.018
-0.007 0.004 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57524.21630 57554.74522-69172.93186 -35.83695 360.88111 -131.65704
Hartree 67508.37993 67250.05668-56906.00865 15.36007 417.90977 -95.49002
E(xc) -2609.36531 -2607.93939 -2609.38489 0.55176 -0.22725 -0.15595
Local ************************118176.52226 31.86576 -801.82062 199.98943
n-local -798.37013 -792.35517 -779.73860 -10.37227 -5.42165 0.22775
augment 335.34064 331.71531 329.73746 0.82551 2.05543 1.50006
Kinetic 10524.17961 10469.49293 10434.08886 11.91647 32.54517 16.57862
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -28.5935539 -25.8988206 -44.1182205 14.3103386 5.9219559 -9.0071551
in kB -20.5942680 -18.6534089 -31.7757793 10.3069017 4.2652392 -6.4873282
external PRESSURE = -23.6744854 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
-----------------------------------------------------------------------------------------------
0.469E+01 0.109E+02 0.737E+02 -.425E+01 -.101E+02 -.735E+02 -.439E+00 -.736E+00 -.753E-01 0.846E-05 -.648E-04 -.321E-03
0.227E+01 0.776E+01 0.231E+03 -.243E+01 -.756E+01 -.231E+03 0.816E-01 -.260E+00 -.327E+00 -.437E-04 -.485E-04 0.157E-03
0.424E+02 0.555E+02 -.459E+03 -.425E+02 -.566E+02 0.458E+03 -.139E-02 0.110E+01 0.341E+00 0.390E-04 -.274E-03 0.254E-03
0.238E+01 -.911E+01 0.508E+03 -.271E+01 0.118E+02 -.509E+03 0.315E+00 -.270E+01 0.145E+01 0.138E-03 -.161E-03 0.356E-03
0.184E+02 0.107E+00 -.759E+02 -.155E+02 0.118E+01 0.766E+02 -.303E+01 -.795E+00 -.134E+01 -.136E-03 -.895E-04 -.550E-03
0.814E+01 0.284E+00 0.375E+03 -.796E+01 -.106E+00 -.375E+03 -.184E+00 -.169E+00 0.278E+00 -.125E-03 -.392E-04 0.461E-03
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0.215E+02 -.654E+02 -.458E+03 -.224E+02 0.641E+02 0.457E+03 0.131E+01 0.130E+01 0.122E+01 0.436E-04 0.460E-03 0.995E-03
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0.661E+01 -.218E+01 0.374E+03 -.655E+01 0.218E+01 -.374E+03 -.725E-01 -.244E-01 0.364E+00 -.133E-03 0.143E-03 0.407E-03
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0.785E+02 0.871E+02 -.865E+03 -.814E+02 -.712E+02 0.896E+03 0.294E+01 -.159E+02 -.311E+02 0.246E-03 -.493E-03 0.553E-03
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0.899E+02 -.466E+02 0.892E+03 -.116E+03 0.422E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.193E-03 -.265E-03 0.542E-03
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0.684E+02 -.480E+02 0.909E+03 -.898E+02 0.414E+02 -.934E+03 0.214E+02 0.665E+01 0.248E+02 0.416E-04 -.779E-04 0.260E-03
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-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.338E-04 0.475E-04 0.513E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.271E-04 0.739E-04 -.944E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.411E-04 0.384E-04 0.418E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.140E-04 -.106E-03 0.615E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 0.804E-05 0.421E-04 0.108E-03
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.150E-04 0.839E-04 -.115E-05
-.327E+02 0.385E+02 -.268E+02 0.384E+02 -.415E+02 0.223E+02 -.567E+01 0.302E+01 0.448E+01 -.290E-04 -.337E-04 0.297E-04
0.458E+02 0.541E+02 -.960E+02 -.516E+02 -.588E+02 0.926E+02 0.580E+01 0.462E+01 0.337E+01 -.392E-04 -.104E-03 0.219E-04
0.478E+02 -.757E+02 -.146E+03 -.528E+02 0.823E+02 0.145E+03 0.499E+01 -.661E+01 0.534E+00 -.114E-03 0.142E-04 0.102E-03
-.259E+02 0.750E+02 -.163E+03 0.284E+02 -.827E+02 0.163E+03 -.250E+01 0.775E+01 -.473E+00 0.534E-04 -.901E-04 0.245E-03
0.275E+02 -.266E+01 -.202E+03 -.313E+02 0.110E+00 0.209E+03 0.379E+01 0.258E+01 -.682E+01 0.231E-04 0.559E-04 0.304E-03
-.850E+02 -.901E+01 -.161E+03 0.908E+02 0.994E+01 0.162E+03 -.713E+01 -.867E+00 -.197E+01 -.709E-04 0.354E-04 0.920E-04
-.314E+02 0.129E+02 -.137E+03 0.302E+02 -.121E+02 0.135E+03 -.278E+01 0.159E+01 -.168E+01 -.139E-03 0.441E-04 0.561E-04
0.436E+02 -.399E+02 -.777E+02 -.438E+02 0.399E+02 0.738E+02 0.261E+01 -.139E+01 0.578E+01 -.592E-04 0.516E-04 0.224E-03
-----------------------------------------------------------------------------------------------
-.114E+03 -.448E+02 0.948E+02 -.185E-12 0.284E-12 -.223E-11 0.114E+03 0.448E+02 -.948E+02 -.147E-02 0.626E-03 0.263E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.006844 0.071716 0.088462
3.63426 1.19171 7.19257 -0.082014 -0.054982 -0.057022
2.95451 0.85921 14.26273 -0.087391 0.007510 0.076345
0.97123 3.85722 3.50329 -0.012654 -0.029624 -0.007221
0.90298 3.70573 10.83359 -0.139363 0.489263 -0.644786
3.41744 3.59745 5.35298 -0.005483 0.008555 -0.061653
3.35527 3.37390 12.56753 -0.024862 -0.184650 -0.279397
1.24822 6.13428 8.94548 -0.105092 -0.224472 0.244023
3.69168 6.06675 7.18110 -0.036937 0.005935 0.054191
3.18678 5.75925 14.45619 0.380154 -0.019529 0.412825
1.09875 8.71490 3.43082 -0.003845 -0.009999 -0.023347
0.85291 8.51974 10.85694 0.314484 -0.133598 -0.079223
3.49687 8.47842 5.34982 -0.014177 -0.033275 -0.067159
3.36165 8.17713 12.62945 -0.026800 0.152314 -0.081803
6.08082 1.67149 9.05690 0.021200 -0.044209 -0.207130
8.46497 0.94761 7.21716 0.079321 -0.023767 -0.092931
7.93257 1.17965 14.44681 0.003043 0.057514 0.098003
5.80672 3.57953 3.47663 0.042896 -0.019109 0.008054
5.83939 4.12208 10.79654 -0.304384 0.841419 -0.208868
8.24510 3.37049 5.37307 0.018016 0.055963 -0.065160
8.16408 3.43676 12.55515 0.032335 -0.032446 -0.027839
6.15272 6.59847 9.01979 -0.062474 -0.077434 0.123449
8.52731 5.87548 7.14392 0.065656 0.018151 0.036603
7.96434 6.39284 15.24184 0.302046 0.003527 0.098968
5.87792 8.45681 3.45466 0.040278 -0.003509 0.016597
5.74215 8.99612 10.84903 0.311724 -0.659624 0.565699
8.34349 8.26946 5.30158 0.000093 0.010001 -0.088341
8.19116 8.33359 12.75883 0.063149 0.033665 -0.022969
9.40499 3.76439 15.25086 -0.073418 0.009179 -0.001510
5.29651 2.10302 15.20635 -0.001812 -0.417472 -0.199737
5.58615 4.95241 16.33435 -1.401455 0.798581 0.827401
0.68906 0.15158 2.41805 -0.011510 -0.015446 0.014361
0.78567 0.28331 10.26951 -0.121306 0.012819 -0.079801
2.92915 2.34931 6.28508 0.005257 0.013179 0.024627
2.92442 1.81726 12.93630 0.020578 0.022543 -0.058345
1.49618 2.62137 2.51760 0.005380 0.037032 0.004386
1.51343 2.69829 9.71899 -0.027166 -0.168622 -0.085500
4.06631 4.77389 6.27283 0.020669 -0.075018 -0.018513
3.49074 4.25288 13.92760 -0.001992 0.231968 0.253729
4.52441 3.01355 4.30959 0.037280 -0.020762 0.001705
4.36128 3.65678 11.25752 -0.512877 -0.691973 1.248354
2.16173 4.24702 4.55125 -0.045213 0.021781 0.009482
1.92601 3.96533 12.02639 0.061009 0.008419 0.043206
2.59657 0.68791 8.34404 0.031934 -0.004539 -0.026879
1.48077 0.68009 14.93901 0.020237 0.025077 -0.010038
0.12807 1.41329 7.87155 -0.043331 0.027045 -0.038325
8.74225 2.23528 15.42504 -0.031951 0.027020 -0.015640
0.48642 5.07362 2.56712 -0.005717 -0.014017 0.016426
0.68239 5.13945 10.10047 -0.282865 0.175314 -0.481107
2.99592 7.23511 6.28094 -0.014907 0.053226 -0.016097
3.68452 6.70449 13.19831 0.013456 -0.309416 0.358746
1.60715 7.43449 2.49554 0.004733 -0.000811 0.014864
1.39514 7.58721 9.65202 -0.032613 0.125376 0.032800
4.10124 9.67208 6.28252 0.020003 -0.031221 0.014190
3.66710 9.20496 13.85390 0.031090 -0.050574 -0.036451
4.63566 7.89038 4.34491 0.018203 0.003192 0.021522
4.27747 8.48321 11.32740 0.206457 0.056558 -0.134321
2.26703 9.11407 4.49902 -0.021772 0.025027 0.023499
1.81240 8.41581 12.16994 0.077830 -0.012913 0.052697
2.69151 5.62938 8.39388 0.067548 0.022105 -0.078462
0.27148 6.26216 7.65740 -0.017320 0.063939 -0.086537
8.97386 5.23016 15.91004 0.007964 -0.057016 0.098536
5.42859 9.62889 2.44543 0.010656 -0.011170 0.005837
5.59987 0.78541 10.34024 0.079640 -0.046438 0.242582
7.95691 1.90265 6.00586 -0.029400 0.029279 0.030423
7.64592 1.95306 13.02847 0.016799 0.024694 -0.043504
6.33020 2.31104 2.53359 -0.014504 0.023617 0.001633
6.41125 3.16724 9.60722 0.085956 -0.053728 0.189087
8.55761 4.33848 6.64003 -0.014595 -0.091310 -0.041256
8.99147 4.16485 13.72612 0.007176 0.020419 -0.066302
9.49345 3.21236 4.35201 0.054266 -0.029857 -0.007167
9.21417 3.18482 11.40914 1.065152 -0.327658 -1.735564
6.97112 3.95283 4.55476 -0.049200 0.014946 0.003638
6.87161 4.24215 12.05228 0.023303 0.013011 0.006182
7.38561 0.95345 8.42688 -0.090098 0.025066 0.074716
6.50762 0.96004 15.24604 0.068596 -0.094514 -0.043197
4.94423 1.81539 7.91366 0.073996 0.015886 0.081353
3.83909 1.47676 15.51013 -0.261062 -0.182358 -0.064791
5.39188 4.76836 2.47371 -0.008300 0.000378 -0.019096
5.71996 5.64559 10.25988 -0.181650 0.057911 -0.333350
8.04192 6.78240 5.88734 -0.035212 0.044221 -0.004264
8.15856 6.99178 13.71435 0.070526 0.090039 -0.168372
6.37031 7.17392 2.51569 0.011970 0.014635 0.005247
6.31022 8.09821 9.62411 -0.008428 0.120287 -0.055402
8.65981 9.20799 6.59356 0.009547 -0.029268 0.011412
8.63978 9.52756 13.90758 0.006655 -0.037208 -0.028100
9.59077 8.13619 4.28109 0.066140 -0.026345 0.010454
9.11864 8.07752 11.38299 -0.783196 0.367402 1.716281
7.07350 8.86620 4.48648 -0.058271 0.039262 -0.010453
6.74806 8.82984 12.16220 0.013264 -0.006363 0.002395
7.55532 6.06459 8.42570 -0.018908 -0.008532 -0.010216
6.52812 5.64103 15.24461 0.198744 0.230706 -0.997058
5.06044 6.64361 7.82687 0.005899 0.020539 -0.051447
4.03608 5.80498 15.90076 1.871064 -1.346743 0.255828
5.55003 3.31989 16.21994 -0.225033 0.502136 -0.102058
5.26787 2.59064 13.63465 0.014018 0.027423 -0.205694
8.06870 7.57899 16.36190 -0.005580 0.035627 0.016245
1.17688 3.57250 15.78564 0.118496 -0.027461 0.012135
1.63898 6.27770 14.70840 0.618794 -0.160744 0.154617
6.32510 5.03256 17.85148 -0.320452 0.617653 0.048496
3.76835 6.57693 18.44808 1.790999 -0.932285 2.077299
0.99677 1.09538 2.51430 0.002718 -0.016867 -0.012088
1.93781 2.90544 1.70088 0.006838 -0.015912 -0.002426
0.92650 5.96792 2.56807 0.009374 0.010291 -0.009398
2.03831 7.68318 1.66149 -0.000537 -0.014689 0.006230
5.76374 0.82128 2.53251 0.002836 -0.015890 -0.026480
6.70644 2.57656 1.67841 0.000436 -0.012529 0.005231
5.76637 5.69054 2.53888 0.013275 0.017534 -0.008401
6.75992 7.42664 1.66255 0.004592 -0.018000 0.008219
5.99081 2.20077 13.09475 0.027157 -0.005659 -0.038299
0.79877 0.12653 14.51080 -0.004561 -0.004833 0.000145
7.47461 8.34242 16.26896 0.006804 0.015059 0.028580
1.45529 2.63462 15.82812 0.018622 -0.004024 0.007978
1.20950 5.95618 15.52337 0.009341 0.029358 0.035959
7.29201 5.15758 18.07959 -1.409690 0.056397 -0.849077
4.74641 6.00943 18.87881 -3.992758 2.350665 -3.428819
3.41224 6.76594 17.49348 2.349620 -1.388942 1.822441
-----------------------------------------------------------------------------------
total drift: 0.104774 0.055920 0.040299
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.6413827275 eV
energy without entropy= -844.6529787781 energy(sigma->0) = -844.64524808
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.476 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.947 0.468 2.036
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.975 0.508 2.102
14 0.624 0.990 0.519 2.133
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.951 0.476 2.046
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.897 0.437 1.934
29 0.624 0.959 0.477 2.060
30 0.632 0.991 0.507 2.130
31 0.606 0.892 0.427 1.925
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.978 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 3.003 0.006 4.246
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 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.236 2.987 0.006 4.229
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 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.953 0.006 4.199
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 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 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.972 0.008 4.223
79 1.239 2.972 0.009 4.221
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.975 0.005 4.208
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 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.238 3.007 0.006 4.252
93 1.231 3.007 0.005 4.242
94 1.242 2.897 0.005 4.144
95 1.236 2.993 0.006 4.234
96 1.245 2.987 0.010 4.242
97 1.244 2.956 0.011 4.210
98 1.245 2.959 0.011 4.216
99 1.246 2.947 0.011 4.204
100 1.230 2.943 0.008 4.181
101 1.233 2.847 0.007 4.087
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.140 0.005 0.000 0.145
116 0.101 0.002 0.000 0.103
117 0.132 0.004 0.000 0.136
--------------------------------------------------
tot 108.02 239.10 16.06 363.18
total amount of memory used by VASP MPI-rank0 426157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12091. 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): 997.905
User time (sec): 806.881
System time (sec): 191.023
Elapsed time (sec): 998.762
Maximum memory used (kb): 944172.
Average memory used (kb): N/A
Minor page faults: 304755
Major page faults: 0
Voluntary context switches: 21989