./iterations/neb0_image03_iter28_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 04:50:20
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 0.088 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 1.60 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 0.344 0.347 0.537- 39 1.63 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 0.335 0.590 0.619- 39 1.62 99 1.64 51 1.65 94 1.69
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 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.838 0.539- 51 1.62 55 1.62 57 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 0.818 0.657 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 0.856 0.544- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.575 0.509 0.698- 92 1.62 95 1.63 94 1.67 100 1.67
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 0.187 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 0.358 0.436 0.595- 10 1.62 7 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 0.197 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 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 0.230 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 0.380 0.688 0.565- 14 1.62 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 0.186 0.864 0.520- 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 0.923 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 0.428 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.651- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.394 0.149 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 0.838 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 1.71
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 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.672 0.579 0.649- 24 1.62 31 1.62
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.428 0.586 0.680- 31 1.67 10 1.69
95 0.563 0.343 0.692- 30 1.61 31 1.63
96 0.541 0.267 0.582- 110 0.98 30 1.65
97 0.829 0.778 0.698- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.178 0.644 0.630- 114 0.97 10 1.64
100 0.648 0.516 0.762- 115 0.98 31 1.67
101 0.396 0.668 0.791- 116 0.96 117 0.98
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.615 0.227 0.559- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.122 0.612 0.662- 99 0.97
115 0.748 0.529 0.766- 100 0.98
116 0.481 0.619 0.795- 101 0.96
117 0.390 0.670 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
0.302447860 0.087670360 0.608584190
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344424360 0.346524530 0.536520080
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.334859780 0.589569900 0.619489100
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345189590 0.838190020 0.539284670
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813664880 0.121424020 0.616750440
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837708420 0.352786760 0.535779050
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.818419050 0.656621240 0.650509050
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840763610 0.856061150 0.544483850
0.965788270 0.386737320 0.650776440
0.542401020 0.214966880 0.649206100
0.575120460 0.508616630 0.697572670
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301262760 0.186540200 0.551970840
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358138660 0.436073820 0.595080760
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197465120 0.406848190 0.513598820
0.266469850 0.070596270 0.356161400
0.150879680 0.070974960 0.637401980
0.013143400 0.145037230 0.335993460
0.896265160 0.230457180 0.658409520
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.380141640 0.687778310 0.565214930
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375722730 0.944134240 0.591302310
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186289200 0.863555300 0.519624410
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923094950 0.538046480 0.679466990
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784733430 0.200534980 0.555990390
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.921915670 0.428367510 0.585881660
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705113420 0.435704000 0.514454170
0.757940430 0.097847130 0.359697430
0.667384870 0.097823910 0.650765760
0.507396410 0.186302410 0.337791170
0.393523260 0.148940050 0.662055230
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.837932640 0.718351640 0.585348570
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886908290 0.978261240 0.593513780
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692399890 0.906545210 0.519198750
0.775356140 0.622372230 0.359647080
0.671967050 0.578724980 0.649236370
0.519321740 0.681792840 0.334086530
0.427943010 0.585845390 0.680445020
0.563168470 0.342836870 0.691638780
0.541287020 0.266654940 0.582293040
0.828588880 0.778081870 0.698455930
0.121421370 0.365912720 0.673309060
0.178053380 0.643936280 0.629890680
0.648246730 0.515945600 0.762168350
0.396254480 0.667861530 0.790854560
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
0.615201430 0.226741060 0.559168500
0.081112640 0.013648230 0.619168960
0.768098550 0.856791010 0.694771700
0.149226680 0.269573190 0.675132030
0.122121390 0.612450870 0.661705610
0.747840660 0.529353590 0.765889940
0.481361050 0.619109870 0.795106510
0.389931910 0.670133010 0.749120160
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
0.30244786 0.08767036 0.60858419
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34442436 0.34652453 0.53652008
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33485978 0.58956990 0.61948910
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34518959 0.83819002 0.53928467
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81366488 0.12142402 0.61675044
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83770842 0.35278676 0.53577905
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81841905 0.65662124 0.65050905
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84076361 0.85606115 0.54448385
0.96578827 0.38673732 0.65077644
0.54240102 0.21496688 0.64920610
0.57512046 0.50861663 0.69757267
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30126276 0.18654020 0.55197084
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35813866 0.43607382 0.59508076
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19746512 0.40684819 0.51359882
0.26646985 0.07059627 0.35616140
0.15087968 0.07097496 0.63740198
0.01314340 0.14503723 0.33599346
0.89626516 0.23045718 0.65840952
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38014164 0.68777831 0.56521493
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37572273 0.94413424 0.59130231
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18628920 0.86355530 0.51962441
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92309495 0.53804648 0.67946699
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78473343 0.20053498 0.55599039
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92191567 0.42836751 0.58588166
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70511342 0.43570400 0.51445417
0.75794043 0.09784713 0.35969743
0.66738487 0.09782391 0.65076576
0.50739641 0.18630241 0.33779117
0.39352326 0.14894005 0.66205523
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83793264 0.71835164 0.58534857
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88690829 0.97826124 0.59351378
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69239989 0.90654521 0.51919875
0.77535614 0.62237223 0.35964708
0.67196705 0.57872498 0.64923637
0.51932174 0.68179284 0.33408653
0.42794301 0.58584539 0.68044502
0.56316847 0.34283687 0.69163878
0.54128702 0.26665494 0.58229304
0.82858888 0.77808187 0.69845593
0.12142137 0.36591272 0.67330906
0.17805338 0.64393628 0.62989068
0.64824673 0.51594560 0.76216835
0.39625448 0.66786153 0.79085456
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
0.61520143 0.22674106 0.55916850
0.08111264 0.01364823 0.61916896
0.76809855 0.85679101 0.69477170
0.14922668 0.26957319 0.67513203
0.12212139 0.61245087 0.66170561
0.74784066 0.52935359 0.76588994
0.48136105 0.61910987 0.79510651
0.38993191 0.67013301 0.74912016
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94714873 0.85428804 14.25771566
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35618118 3.37664591 12.56942075
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.26298085 5.74495777 14.51319240
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36363783 8.16759178 12.63418868
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92861096 1.18319451 14.44903195
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16289891 3.43766708 12.55206013
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.97493712 6.39832748 15.23991786
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19266966 8.34173379 12.75599340
9.41094996 3.76849220 15.24618219
5.28532911 2.09470607 15.20939276
5.60415780 4.95612320 16.34250929
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93560074 1.81770740 12.93139621
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48981771 4.24924285 13.94136162
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92416332 3.96445895 12.03242880
2.59656749 0.68791265 8.34403531
1.47021988 0.69160272 14.93284962
0.12807350 1.41328918 7.87154726
8.73349452 2.24564851 15.42500754
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.70422179 6.70193194 13.24167451
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66116251 9.19994616 13.85284130
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81526158 8.41475918 12.17359440
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99493258 5.24289708 15.91833521
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64669366 1.95407702 13.02556494
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98344130 4.17415010 13.72584805
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87085080 4.24563920 12.05246767
7.38561409 0.95345375 8.42687629
6.50321174 0.95322748 15.24593198
4.94423299 1.81539030 7.91366344
3.83461657 1.45131951 15.51041807
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.16508378 6.99984825 13.71335899
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64231819 9.53249057 13.90465091
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74696610 8.83366662 12.16362217
7.55531834 6.06459417 8.42569670
6.54786196 5.63928140 15.21010192
5.06043722 6.64360761 7.82687232
4.17001363 5.70866495 15.94124819
5.48769379 3.34071217 16.20349201
5.27447393 2.59837106 13.64177501
8.07403520 7.58187873 16.36320202
1.18316868 3.56557064 15.77406920
1.73500911 6.27472117 14.75687729
6.31672358 5.02753903 17.85583621
3.86123045 6.50785646 18.52788756
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
5.99471960 2.20943745 13.10002068
0.79038752 0.13299272 14.50569226
7.48459806 8.34884577 16.27688906
1.45411252 2.62680743 15.81677716
1.18998990 5.96791726 15.50222729
7.28719870 5.15819077 17.94302443
4.69053611 6.03280469 18.62750088
3.79962131 6.52999049 17.55014739
--------------------------------------------------------------------------------------------------------
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 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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) : 0.4233228E+04 (-0.2386479E+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 = 45893.43413226
-Hartree energ DENC = -75999.55291601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93315581
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01573659
eigenvalues EBANDS = -1933.66195528
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.22806977 eV
energy without entropy = 4233.21233318 energy(sigma->0) = 4233.22282424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4661344E+04 (-0.4563117E+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 = 45893.43413226
-Hartree energ DENC = -75999.55291601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93315581
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01620824
eigenvalues EBANDS = -6595.00650256
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.11600586 eV
energy without entropy = -428.13221410 energy(sigma->0) = -428.12140861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146643E+03 (-0.5124196E+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 = 45893.43413226
-Hartree energ DENC = -75999.55291601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93315581
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01476266
eigenvalues EBANDS = -7109.66933004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.78027891 eV
energy without entropy = -942.79504157 energy(sigma->0) = -942.78519980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1234341E+02 (-0.1229665E+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 = 45893.43413226
-Hartree energ DENC = -75999.55291601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93315581
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01444926
eigenvalues EBANDS = -7122.01243148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.12369375 eV
energy without entropy = -955.13814301 energy(sigma->0) = -955.12851017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4075818E+00 (-0.4070375E+00)
number of electron 559.9999861 magnetization
augmentation part 51.8946316 magnetization
Broyden mixing:
rms(total) = 0.81229E+01 rms(broyden)= 0.81172E+01
rms(prec ) = 0.84348E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45893.43413226
-Hartree energ DENC = -75999.55291601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93315581
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01435724
eigenvalues EBANDS = -7122.41992122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.53127552 eV
energy without entropy = -955.54563276 energy(sigma->0) = -955.53606127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081727E+03 (-0.4710882E+02)
number of electron 559.9999888 magnetization
augmentation part 42.2468243 magnetization
Broyden mixing:
rms(total) = 0.37635E+01 rms(broyden)= 0.37612E+01
rms(prec ) = 0.37962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45893.43413226
-Hartree energ DENC = -77303.48275067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.89559892
PAW double counting = 45889.90188367 -45493.26462572
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5770.57153461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.35852924 eV
energy without entropy = -847.37012516 energy(sigma->0) = -847.36239455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4708160E+00 (-0.1438479E+01)
number of electron 559.9999888 magnetization
augmentation part 41.5684525 magnetization
Broyden mixing:
rms(total) = 0.14608E+01 rms(broyden)= 0.14605E+01
rms(prec ) = 0.14887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.2773 1.2773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45893.43413226
-Hartree energ DENC = -77509.75315684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.00574845
PAW double counting = 65517.69203336 -65120.71909784
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5575.27613946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88771321 eV
energy without entropy = -846.89930907 energy(sigma->0) = -846.89157849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3285851E+00 (-0.9632531E-01)
number of electron 559.9999888 magnetization
augmentation part 41.7801396 magnetization
Broyden mixing:
rms(total) = 0.59492E+00 rms(broyden)= 0.59490E+00
rms(prec ) = 0.61205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
1.0866 1.0866 2.5034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45893.43413226
-Hartree energ DENC = -77605.32771329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96406896
PAW double counting = 75516.65177772 -75119.73396210
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5483.27619854
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55912813 eV
energy without entropy = -846.57072399 energy(sigma->0) = -846.56299341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4110119E-01 (-0.4102188E-01)
number of electron 559.9999888 magnetization
augmentation part 41.7058504 magnetization
Broyden mixing:
rms(total) = 0.85793E-01 rms(broyden)= 0.85748E-01
rms(prec ) = 0.95940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4977
2.5188 1.0367 1.0367 1.3986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45893.43413226
-Hartree energ DENC = -77728.25800037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87233039
PAW double counting = 83364.88854897 -82968.54517700
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5365.63862805
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51802694 eV
energy without entropy = -846.52962280 energy(sigma->0) = -846.52189223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7118046E-02 (-0.7258908E-02)
number of electron 559.9999888 magnetization
augmentation part 41.6630088 magnetization
Broyden mixing:
rms(total) = 0.59927E-01 rms(broyden)= 0.59898E-01
rms(prec ) = 0.67794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3803
2.5516 1.6534 1.0261 1.0261 0.6445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45893.43413226
-Hartree energ DENC = -77750.48580429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40562859
PAW double counting = 82917.50211312 -82521.12379695
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5343.98618459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52514499 eV
energy without entropy = -846.53674085 energy(sigma->0) = -846.52901027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6962199E-04 (-0.6616742E-03)
number of electron 559.9999888 magnetization
augmentation part 41.6762021 magnetization
Broyden mixing:
rms(total) = 0.34270E-01 rms(broyden)= 0.34267E-01
rms(prec ) = 0.42716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.5077 2.2210 1.0307 1.0307 1.0080 1.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45893.43413226
-Hartree energ DENC = -77760.78523103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51121249
PAW double counting = 82710.44086742 -82313.98349669
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5333.87146591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52521461 eV
energy without entropy = -846.53681047 energy(sigma->0) = -846.52907990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1306034E-02 (-0.6736511E-03)
number of electron 559.9999888 magnetization
augmentation part 41.6766260 magnetization
Broyden mixing:
rms(total) = 0.11735E-01 rms(broyden)= 0.11723E-01
rms(prec ) = 0.20669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.9339 2.5209 1.1423 1.1423 0.8979 0.9208 0.9208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45893.43413226
-Hartree energ DENC = -77777.13211866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65242915
PAW double counting = 82391.55008865 -81995.02825979
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5317.73155911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52652064 eV
energy without entropy = -846.53811651 energy(sigma->0) = -846.53038593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3274437E-02 (-0.4247100E-03)
number of electron 559.9999888 magnetization
augmentation part 41.6816495 magnetization
Broyden mixing:
rms(total) = 0.13292E-01 rms(broyden)= 0.13286E-01
rms(prec ) = 0.17390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
3.1015 2.5443 1.1437 1.1437 1.1421 1.1421 0.8896 0.8896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45893.43413226
-Hartree energ DENC = -77789.47967415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72388281
PAW double counting = 82285.68861475 -81889.11737290
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5305.50814471
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52979508 eV
energy without entropy = -846.54139094 energy(sigma->0) = -846.53366037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3951722E-02 (-0.2885326E-03)
number of electron 559.9999888 magnetization
augmentation part 41.6815616 magnetization
Broyden mixing:
rms(total) = 0.93317E-02 rms(broyden)= 0.93233E-02
rms(prec ) = 0.12170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5794
3.4338 2.4717 2.0724 1.1365 1.1365 0.9018 1.0349 1.0133 1.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45893.43413226
-Hartree energ DENC = -77796.63716945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74841373
PAW double counting = 82332.87063708 -81936.29710958
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5298.38141769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53374680 eV
energy without entropy = -846.54534267 energy(sigma->0) = -846.53761209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4468658E-02 (-0.1105654E-03)
number of electron 559.9999888 magnetization
augmentation part 41.6792812 magnetization
Broyden mixing:
rms(total) = 0.34595E-02 rms(broyden)= 0.34536E-02
rms(prec ) = 0.54226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6966
4.6938 2.7546 2.4929 1.0814 1.0814 1.0768 1.0768 0.9106 0.9106 0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45893.43413226
-Hartree energ DENC = -77804.70006698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78479181
PAW double counting = 82423.21084753 -82026.64500916
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.35167777
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53821546 eV
energy without entropy = -846.54981132 energy(sigma->0) = -846.54208075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2357373E-02 (-0.4282449E-04)
number of electron 559.9999888 magnetization
augmentation part 41.6782157 magnetization
Broyden mixing:
rms(total) = 0.36754E-02 rms(broyden)= 0.36741E-02
rms(prec ) = 0.43582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7194
5.3139 2.8313 2.4721 1.0355 1.0355 1.2399 1.0327 1.0327 1.1111 0.8869
0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45893.43413226
-Hartree energ DENC = -77809.10839387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78955396
PAW double counting = 82446.40724730 -82049.84537205
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.94650728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54057283 eV
energy without entropy = -846.55216870 energy(sigma->0) = -846.54443812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1087993E-02 (-0.2222754E-04)
number of electron 559.9999888 magnetization
augmentation part 41.6783264 magnetization
Broyden mixing:
rms(total) = 0.24919E-02 rms(broyden)= 0.24900E-02
rms(prec ) = 0.29482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7120
5.6175 2.8241 2.4545 1.3741 1.2283 1.2283 1.0022 1.0022 1.0507 1.0507
0.8555 0.8555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45893.43413226
-Hartree energ DENC = -77810.38159805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78450357
PAW double counting = 82430.57307460 -82034.01220267
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.66833740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54166083 eV
energy without entropy = -846.55325669 energy(sigma->0) = -846.54552611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6498060E-03 (-0.2966588E-05)
number of electron 559.9999888 magnetization
augmentation part 41.6785759 magnetization
Broyden mixing:
rms(total) = 0.13631E-02 rms(broyden)= 0.13629E-02
rms(prec ) = 0.17324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8549
6.7736 3.1328 2.5152 2.4869 0.9737 0.9737 1.1934 1.1934 1.0455 1.0455
0.8844 0.9477 0.9477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45893.43413226
-Hartree energ DENC = -77811.02500253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78157765
PAW double counting = 82419.96912028 -82023.40873639
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.02216875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54231063 eV
energy without entropy = -846.55390650 energy(sigma->0) = -846.54617592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5480884E-03 (-0.3997933E-05)
number of electron 559.9999888 magnetization
augmentation part 41.6789220 magnetization
Broyden mixing:
rms(total) = 0.67967E-03 rms(broyden)= 0.67885E-03
rms(prec ) = 0.83568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8498
7.0918 3.3983 2.5870 2.4896 0.9898 0.9898 1.1966 1.1966 1.0220 1.0220
0.8693 0.8693 1.0873 1.0873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45893.43413226
-Hartree energ DENC = -77811.74978737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77918547
PAW double counting = 82413.72701816 -82017.16739564
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5283.29477845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54285872 eV
energy without entropy = -846.55445458 energy(sigma->0) = -846.54672401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.9997218E-04 (-0.2894686E-05)
number of electron 559.9999888 magnetization
augmentation part 41.6786652 magnetization
Broyden mixing:
rms(total) = 0.64081E-03 rms(broyden)= 0.63980E-03
rms(prec ) = 0.72020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8178
7.3494 3.5543 2.8027 2.4764 1.2569 1.2569 0.9843 0.9843 1.2302 0.9231
0.9231 1.0107 1.0107 0.8370 0.6676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45893.43413226
-Hartree energ DENC = -77811.90014505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78143826
PAW double counting = 82414.98969296 -82018.43020030
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5283.14664368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54295869 eV
energy without entropy = -846.55455456 energy(sigma->0) = -846.54682398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4295143E-04 (-0.3309366E-06)
number of electron 559.9999888 magnetization
augmentation part 41.6787738 magnetization
Broyden mixing:
rms(total) = 0.55954E-03 rms(broyden)= 0.55950E-03
rms(prec ) = 0.60700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8343
7.4784 3.8069 2.8297 2.4531 1.7813 0.9700 0.9700 1.2103 1.2103 1.0566
1.0566 0.8611 0.8712 0.8712 0.9613 0.9613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45893.43413226
-Hartree energ DENC = -77811.96017185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78169595
PAW double counting = 82414.45415121 -82017.89356216
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5283.08801390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54300164 eV
energy without entropy = -846.55459751 energy(sigma->0) = -846.54686693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2223047E-04 (-0.2197937E-06)
number of electron 559.9999888 magnetization
augmentation part 41.6788162 magnetization
Broyden mixing:
rms(total) = 0.25845E-03 rms(broyden)= 0.25834E-03
rms(prec ) = 0.29068E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8924
7.7479 4.5905 2.9266 2.4927 2.2248 0.9862 0.9862 1.2019 1.2019 1.0452
1.0452 1.0496 1.0359 0.8502 0.8502 0.9684 0.9684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45893.43413226
-Hartree energ DENC = -77812.00667308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78217441
PAW double counting = 82416.68791440 -82020.12666890
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5283.04266983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54302387 eV
energy without entropy = -846.55461974 energy(sigma->0) = -846.54688916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.8260380E-05 (-0.1623559E-06)
number of electron 559.9999888 magnetization
augmentation part 41.6788162 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45893.43413226
-Hartree energ DENC = -77812.05757186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78290816
PAW double counting = 82417.21023738 -82020.64879877
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5282.99270616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54303213 eV
energy without entropy = -846.55462800 energy(sigma->0) = -846.54689742
--------------------------------------------------------------------------------------------------------
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 -90.3211 2 -90.3085 3 -90.2583 4 -89.9526 5 -90.0936
6 -90.2250 7 -90.4306 8 -90.2055 9 -90.2533 10 -90.3909
11 -89.9249 12 -90.4609 13 -90.2125 14 -90.3663 15 -90.4675
16 -90.2901 17 -91.2239 18 -89.9655 19 -90.4109 20 -90.1966
21 -90.4930 22 -90.2581 23 -90.1843 24 -90.6724 25 -89.9446
26 -90.5955 27 -90.1906 28 -91.2426 29 -90.8405 30 -90.6043
31 -90.7661 32 -75.4375 33 -76.3274 34 -76.1581 35 -76.0351
36 -76.4510 37 -76.1399 38 -76.1512 39 -75.9436 40 -76.0617
41 -76.2622 42 -76.0714 43 -75.7478 44 -76.2066 45 -76.3354
46 -76.2076 47 -76.7609 48 -75.4659 49 -76.0067 50 -76.1111
51 -76.1609 52 -76.4186 53 -76.2408 54 -76.1659 55 -76.2344
56 -76.0497 57 -76.3464 58 -76.0511 59 -76.3857 60 -76.1373
61 -76.0893 62 -76.5656 63 -75.4657 64 -76.5193 65 -76.1398
66 -76.9466 67 -76.5018 68 -76.4469 69 -76.1257 70 -76.6369
71 -76.0732 72 -76.4022 73 -76.0573 74 -76.5727 75 -76.2843
76 -76.7942 77 -76.2999 78 -76.3717 79 -75.4902 80 -76.1286
81 -76.0962 82 -76.5695 83 -76.4841 84 -76.2620 85 -76.1677
86 -76.9752 87 -76.0491 88 -76.5713 89 -76.0395 90 -76.5226
91 -76.1942 92 -76.3898 93 -76.2022 94 -76.4121 95 -76.5693
96 -76.5165 97 -76.3656 98 -76.4033 99 -76.0756 100 -76.3472
101 -74.7259 102 -38.9251 103 -40.6588 104 -38.9608 105 -40.6124
106 -38.9377 107 -40.7045 108 -38.9653 109 -40.6839 110 -40.4867
111 -40.3350 112 -40.6274 113 -40.2869 114 -40.1436 115 -40.4938
116 -38.9643 117 -38.6766
E-fermi : -1.2750 XC(G=0): -6.1446 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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253 -3.2394 2.00000
254 -3.2060 2.00000
255 -3.1942 2.00000
256 -3.1754 2.00000
257 -3.1584 2.00000
258 -3.1296 2.00000
259 -3.1067 2.00000
260 -3.0874 2.00000
261 -3.0779 2.00000
262 -3.0629 2.00000
263 -3.0399 2.00000
264 -3.0123 2.00000
265 -2.9882 2.00000
266 -2.9743 2.00000
267 -2.9578 2.00000
268 -2.9302 2.00000
269 -2.8772 2.00000
270 -2.8518 2.00000
271 -2.8186 2.00000
272 -2.7532 2.00000
273 -2.7088 2.00000
274 -2.6969 2.00000
275 -2.6669 2.00000
276 -2.5589 2.00000
277 -2.5023 2.00000
278 -2.4930 2.00000
279 -2.4244 2.00000
280 -1.4435 2.00019
281 2.4865 -0.00000
282 3.1322 -0.00000
283 3.5915 -0.00000
284 3.8393 -0.00000
285 4.3264 0.00000
286 4.4708 0.00000
287 4.5035 0.00000
288 4.5357 0.00000
289 4.5765 0.00000
290 4.7969 0.00000
291 4.8253 0.00000
292 4.9312 0.00000
293 5.1548 0.00000
294 5.1870 0.00000
295 5.2298 0.00000
296 5.2857 0.00000
297 5.3147 0.00000
298 5.3801 0.00000
299 5.4330 0.00000
300 5.4833 0.00000
301 5.5954 0.00000
302 5.6095 0.00000
303 5.7040 0.00000
304 5.7300 0.00000
305 5.8347 0.00000
306 5.8755 0.00000
307 5.9222 0.00000
308 6.0040 0.00000
309 6.0466 0.00000
310 6.0990 0.00000
311 6.1928 0.00000
312 6.2214 0.00000
313 6.2294 0.00000
314 6.2357 0.00000
315 6.3122 0.00000
316 6.3512 0.00000
317 6.3553 0.00000
318 6.4031 0.00000
319 6.4119 0.00000
320 6.4498 0.00000
321 6.5284 0.00000
322 6.5485 0.00000
323 6.5820 0.00000
324 6.5984 0.00000
325 6.6165 0.00000
326 6.6430 0.00000
327 6.6530 0.00000
328 6.7493 0.00000
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330 6.7829 0.00000
331 6.8014 0.00000
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333 6.8555 0.00000
334 6.8758 0.00000
335 6.9067 0.00000
336 6.9274 0.00000
337 6.9440 0.00000
338 6.9930 0.00000
339 7.0559 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9553 2.00000
3 -21.8154 2.00000
4 -21.7428 2.00000
5 -21.7118 2.00000
6 -21.6119 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
19.212 26.809 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.809 37.415 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.016 0.076 -0.081 -0.008 -0.033
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0.076 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
-0.081 0.047 -1.969 -0.015 0.046 0.668 0.005 -0.018
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -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 57483.40036 57451.10449-69041.25933 -60.09551 403.92483 -163.22730
Hartree 67421.25962 67138.59519-56747.68816 8.06064 445.71703 -104.85286
E(xc) -2610.86581 -2609.42167 -2610.87476 0.62805 -0.11799 -0.46452
Local ************************117884.70801 60.50863 -868.97594 232.66152
n-local -800.69210 -795.03642 -782.34902 -10.32172 -5.35937 1.27260
augment 335.35700 332.09441 329.86409 0.73335 1.80741 2.01648
Kinetic 10529.91112 10478.39552 10441.37266 9.41705 27.09431 28.53969
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5159665 -23.1999293 -42.6293212 8.9304974 4.0902905 -4.0543946
in kB -13.3359700 -16.7095551 -30.7034120 6.4321161 2.9459976 -2.9201438
external PRESSURE = -20.2496457 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
-----------------------------------------------------------------------------------------------
0.463E+01 0.110E+02 0.733E+02 -.417E+01 -.101E+02 -.732E+02 -.444E+00 -.734E+00 -.459E-01 -.331E-04 -.990E-04 -.265E-03
0.233E+01 0.779E+01 0.231E+03 -.249E+01 -.758E+01 -.231E+03 0.796E-01 -.261E+00 -.307E+00 -.132E-04 -.529E-04 0.158E-03
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0.173E+02 -.707E+00 -.767E+02 -.145E+02 0.197E+01 0.773E+02 -.287E+01 -.756E+00 -.119E+01 -.822E-04 -.246E-04 -.413E-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 -.117E-04 -.813E-04 -.219E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.243E-04 -.349E-04 -.788E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.309E-04 -.411E-04 0.658E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.202E-04 0.788E-04 -.139E-03
-.327E+02 0.386E+02 -.266E+02 0.385E+02 -.416E+02 0.220E+02 -.569E+01 0.302E+01 0.452E+01 0.173E-04 -.488E-04 0.746E-06
0.452E+02 0.547E+02 -.960E+02 -.509E+02 -.593E+02 0.927E+02 0.575E+01 0.464E+01 0.335E+01 -.851E-05 -.892E-04 0.519E-04
0.470E+02 -.762E+02 -.146E+03 -.520E+02 0.829E+02 0.145E+03 0.496E+01 -.666E+01 0.478E+00 -.741E-04 -.624E-04 0.137E-03
-.249E+02 0.751E+02 -.162E+03 0.274E+02 -.829E+02 0.163E+03 -.245E+01 0.780E+01 -.479E+00 0.328E-04 0.281E-05 0.248E-03
0.352E+02 -.429E+01 -.196E+03 -.398E+02 0.177E+01 0.202E+03 0.481E+01 0.246E+01 -.629E+01 0.136E-04 0.557E-04 0.279E-03
-.899E+02 -.959E+01 -.156E+03 0.971E+02 0.108E+02 0.156E+03 -.785E+01 -.100E+01 -.990E+00 -.528E-04 0.493E-04 0.148E-03
-.544E+02 0.240E+02 -.135E+03 0.626E+02 -.285E+02 0.137E+03 -.744E+01 0.423E+01 -.115E+01 -.148E-03 0.691E-04 0.135E-03
0.268E+02 -.317E+02 -.676E+02 -.279E+02 0.322E+02 0.597E+02 0.712E+00 -.276E+00 0.802E+01 -.599E-04 0.640E-04 0.302E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.416E+02 0.930E+02 0.746E-12 -.256E-12 -.180E-11 0.140E+03 0.417E+02 -.930E+02 -.768E-03 0.125E-02 0.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.015186 0.071240 0.052744
3.63426 1.19171 7.19257 -0.079872 -0.055255 -0.086247
2.94715 0.85429 14.25772 -0.044280 0.035264 0.043271
0.97123 3.85722 3.50329 -0.011960 -0.027981 -0.036344
0.90298 3.70573 10.83359 -0.061588 0.504913 -0.579396
3.41744 3.59745 5.35298 -0.004819 0.008457 -0.092659
3.35618 3.37665 12.56942 -0.002083 -0.076547 -0.137367
1.24822 6.13428 8.94548 -0.102170 -0.229983 0.205811
3.69168 6.06675 7.18110 -0.034672 0.005234 0.022179
3.26298 5.74496 14.51319 0.046016 -0.019202 0.035622
1.09875 8.71490 3.43082 -0.002476 -0.011646 -0.051509
0.85291 8.51974 10.85694 0.381312 -0.148196 -0.034856
3.49687 8.47842 5.34982 -0.012773 -0.032828 -0.097829
3.36364 8.16759 12.63419 0.069720 -0.067492 0.004980
6.08082 1.67149 9.05690 0.017367 -0.053798 -0.227477
8.46497 0.94761 7.21716 0.073449 -0.027476 -0.123214
7.92861 1.18319 14.44903 0.017374 0.061932 0.008980
5.80672 3.57953 3.47663 0.043199 -0.015766 -0.026079
5.83939 4.12208 10.79654 -0.289148 0.853539 -0.223322
8.24510 3.37049 5.37307 0.016429 0.059010 -0.096707
8.16290 3.43767 12.55206 -0.000585 0.021208 0.064892
6.15272 6.59847 9.01979 -0.061170 -0.084626 0.099648
8.52731 5.87548 7.14392 0.059299 0.014012 0.006505
7.97494 6.39833 15.23992 0.313237 0.010650 -0.000807
5.87792 8.45681 3.45466 0.041703 -0.007042 -0.016320
5.74215 8.99612 10.84903 0.321832 -0.638612 0.552607
8.34349 8.26946 5.30158 -0.001257 0.012701 -0.119642
8.19267 8.34173 12.75599 0.042954 -0.057884 0.047210
9.41095 3.76849 15.24618 -0.140904 0.071170 0.047952
5.28533 2.09471 15.20939 0.070748 -0.120745 -0.086475
5.60416 4.95612 16.34251 0.216663 -0.082115 0.040881
0.68906 0.15158 2.41805 -0.010666 -0.018298 0.024192
0.78567 0.28331 10.26951 -0.118053 -0.005369 -0.049373
2.92915 2.34931 6.28508 0.005459 0.005628 0.039888
2.93560 1.81771 12.93140 -0.016865 -0.059697 0.032178
1.49618 2.62137 2.51760 0.004452 0.039576 0.014578
1.51343 2.69829 9.71899 -0.027738 -0.153147 -0.063409
4.06631 4.77389 6.27283 0.021277 -0.067018 -0.002577
3.48982 4.24924 13.94136 0.111624 0.064929 0.159369
4.52441 3.01355 4.30959 0.029542 -0.021888 0.018243
4.36128 3.65678 11.25752 -0.538933 -0.666328 1.292026
2.16173 4.24702 4.55125 -0.037586 0.020795 0.024993
1.92416 3.96446 12.03243 0.028266 0.002355 -0.021916
2.59657 0.68791 8.34404 0.022061 -0.004746 -0.010519
1.47022 0.69160 14.93285 0.018156 -0.019331 -0.082633
0.12807 1.41329 7.87155 -0.032795 0.027771 -0.019601
8.73349 2.24565 15.42501 -0.036418 0.016046 -0.007468
0.48642 5.07362 2.56712 -0.004575 -0.017854 0.028045
0.68239 5.13945 10.10047 -0.275015 0.162419 -0.458378
2.99592 7.23511 6.28094 -0.014807 0.045278 -0.000318
3.70422 6.70193 13.24167 0.247571 -0.053083 0.268472
1.60715 7.43449 2.49554 0.003350 0.003576 0.025619
1.39514 7.58721 9.65202 -0.031529 0.136368 0.057036
4.10124 9.67208 6.28252 0.020310 -0.024145 0.029262
3.66116 9.19995 13.85284 0.019167 0.026646 0.012111
4.63566 7.89038 4.34491 0.010375 0.003032 0.038103
4.27747 8.48321 11.32740 0.099903 -0.065286 0.004897
2.26703 9.11407 4.49902 -0.014562 0.024454 0.038744
1.81526 8.41476 12.17359 0.038187 -0.104557 -0.033214
2.69151 5.62938 8.39388 0.058624 0.022360 -0.060535
0.27148 6.26216 7.65740 -0.007161 0.065074 -0.068266
8.99493 5.24290 15.91834 0.057199 -0.140691 -0.048750
5.42859 9.62889 2.44543 0.011143 -0.013732 0.017619
5.59987 0.78541 10.34024 0.074298 -0.055008 0.245536
7.95691 1.90265 6.00586 -0.027115 0.021770 0.045816
7.64669 1.95408 13.02556 0.022949 -0.007735 0.024012
6.33020 2.31104 2.53359 -0.014827 0.025932 0.013007
6.41125 3.16724 9.60722 0.084985 -0.047370 0.203194
8.55761 4.33848 6.64003 -0.012061 -0.083881 -0.025669
8.98344 4.17415 13.72585 0.046129 0.009131 -0.030619
9.49345 3.21236 4.35201 0.047596 -0.032229 0.007958
9.21417 3.18482 11.40914 1.095002 -0.327075 -1.750040
6.97112 3.95283 4.55476 -0.039664 0.013402 0.020916
6.87085 4.24564 12.05247 0.026481 -0.008248 -0.018536
7.38561 0.95345 8.42688 -0.093274 0.026812 0.087567
6.50321 0.95323 15.24593 0.073033 -0.006499 -0.014124
4.94423 1.81539 7.91366 0.080449 0.017792 0.093894
3.83462 1.45132 15.51042 -0.210211 -0.118106 -0.068783
5.39188 4.76836 2.47371 -0.007312 -0.005073 -0.003167
5.71996 5.64559 10.25988 -0.190322 0.061301 -0.332325
8.04192 6.78240 5.88734 -0.032955 0.037123 0.011166
8.16508 6.99985 13.71336 0.159362 0.150958 -0.211226
6.37031 7.17392 2.51569 0.011506 0.020600 0.018895
6.31022 8.09821 9.62411 -0.005157 0.126969 -0.038144
8.65981 9.20799 6.59356 0.011681 -0.022011 0.027444
8.64232 9.53249 13.90465 -0.014071 0.051628 0.026835
9.59077 8.13619 4.28109 0.059368 -0.028011 0.025492
9.11864 8.07752 11.38299 -0.744597 0.398270 1.671950
7.07350 8.86620 4.48648 -0.049302 0.038814 0.006119
6.74697 8.83367 12.16362 0.021570 -0.009496 -0.013020
7.55532 6.06459 8.42570 -0.023310 -0.006551 0.003480
6.54786 5.63928 15.21010 0.007620 -0.161148 -0.297012
5.06044 6.64361 7.82687 0.012241 0.022309 -0.037771
4.17001 5.70866 15.94125 -0.205088 -0.014503 -0.167026
5.48769 3.34071 16.20349 0.105605 -0.209332 -0.115515
5.27447 2.59837 13.64178 -0.041078 -0.007110 -0.199350
8.07404 7.58188 16.36320 0.000281 0.004469 0.047707
1.18317 3.56557 15.77407 0.084139 0.042002 0.002802
1.73501 6.27472 14.75688 0.311189 0.050602 0.288718
6.31672 5.02754 17.85584 -0.600035 0.608100 -0.429147
3.86123 6.50786 18.52789 -0.539940 0.401126 -0.143285
0.99677 1.09538 2.51430 0.003282 -0.015779 -0.014485
1.93781 2.90544 1.70088 0.007612 -0.015646 -0.006415
0.92650 5.96792 2.56807 0.010117 0.010744 -0.012587
2.03831 7.68318 1.66149 0.000616 -0.016277 0.002187
5.76374 0.82128 2.53251 0.003421 -0.014786 -0.029232
6.70644 2.57656 1.67841 0.000013 -0.011868 0.000310
5.76637 5.69054 2.53888 0.013707 0.017931 -0.012980
6.75992 7.42664 1.66255 0.003765 -0.020126 0.001800
5.99472 2.20944 13.10002 0.039513 -0.046354 -0.056814
0.79039 0.13299 14.50569 -0.001027 0.016124 0.020135
7.48460 8.34885 16.27689 -0.005711 0.029466 0.009801
1.45411 2.62681 15.81678 0.030314 -0.074345 0.007606
1.18999 5.96792 15.50223 0.128433 -0.058045 0.179798
7.28720 5.15819 17.94302 -0.601679 0.155820 -0.240844
4.69054 6.03280 18.62750 0.752377 -0.312688 0.598359
3.79962 6.52999 17.55015 -0.406606 0.172829 0.180164
-----------------------------------------------------------------------------------
total drift: 0.058229 0.076449 0.023902
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5430321345 eV
energy without entropy= -846.5546279992 energy(sigma->0) = -846.54689742
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.984 0.500 2.115
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.473 2.005
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.616 0.944 0.472 2.032
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.116
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.473 2.042
18 0.629 0.982 0.501 2.112
19 0.623 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 0.621 0.954 0.477 2.052
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 0.898 0.438 1.937
29 0.623 0.956 0.473 2.053
30 0.630 0.987 0.504 2.121
31 0.617 0.947 0.473 2.037
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 2.978 0.006 4.220
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 3.006 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.240 2.969 0.010 4.218
46 1.230 3.004 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 1.234 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 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.946 0.006 4.193
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 2.991 0.007 4.240
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 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.972 0.008 4.224
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 1.229 2.975 0.005 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.995 0.007 4.242
93 1.231 3.007 0.005 4.242
94 1.234 2.955 0.005 4.195
95 1.233 3.003 0.005 4.241
96 1.245 2.987 0.010 4.242
97 1.243 2.957 0.011 4.211
98 1.246 2.960 0.011 4.217
99 1.243 2.961 0.010 4.214
100 1.237 2.948 0.009 4.195
101 1.252 2.941 0.016 4.209
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 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.147 0.005 0.000 0.152
116 0.161 0.006 0.000 0.167
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.12 239.29 16.10 363.51
total amount of memory used by VASP MPI-rank0 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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): 1053.550
User time (sec): 874.784
System time (sec): 178.766
Elapsed time (sec): 1054.232
Maximum memory used (kb): 944852.
Average memory used (kb): N/A
Minor page faults: 319133
Major page faults: 0
Voluntary context switches: 22539