./iterations/neb0_image03_iter27_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 04:29:44
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 1.66 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 0.335 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 1.64 82 1.65 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.856 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 0.576 0.509 0.698- 92 1.62 95 1.62 100 1.67 94 1.68
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 1.66
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 0.595- 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 1.68 10 1.69
95 0.563 0.343 0.692- 30 1.61 31 1.62
96 0.541 0.267 0.582- 110 0.98 30 1.65
97 0.829 0.778 0.698- 112 0.97 24 1.64
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 0.99
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 0.99
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
0.302439430 0.087655960 0.608567410
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344443830 0.346576520 0.536555250
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.334679350 0.589605590 0.619412620
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345188680 0.838177260 0.539285920
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813721770 0.121401850 0.616736270
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837682680 0.352778950 0.535771180
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.818195300 0.656523820 0.650507910
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840740200 0.856074400 0.544475950
0.965788880 0.386696950 0.650781830
0.542417240 0.215162000 0.649259980
0.575759680 0.508509280 0.697723910
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301247720 0.186539060 0.551972860
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358086160 0.436079900 0.595050470
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197454040 0.406855650 0.513598800
0.266469850 0.070596270 0.356161400
0.150882880 0.070948870 0.637419880
0.013143400 0.145037230 0.335993460
0.896309230 0.230435110 0.658407470
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.379981370 0.687830940 0.565153250
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375730510 0.944140750 0.591304820
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186266090 0.863602450 0.519630990
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923121250 0.538051160 0.679477320
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784720460 0.200519470 0.555992930
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.921937830 0.428348560 0.585884750
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705100860 0.435695650 0.514451510
0.757940430 0.097847130 0.359697430
0.667404850 0.097735970 0.650763680
0.507396410 0.186302410 0.337791170
0.393555120 0.148989180 0.662067410
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.837897110 0.718302270 0.585366370
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886900230 0.978252980 0.593516420
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692384510 0.906543070 0.519195670
0.775356140 0.622372230 0.359647080
0.671676360 0.578671480 0.649340220
0.519321740 0.681792840 0.334086530
0.427528520 0.586056130 0.680359560
0.563211910 0.343061890 0.691652780
0.541263390 0.266645600 0.582300550
0.828633480 0.778125480 0.698470380
0.121376540 0.365928840 0.673316390
0.177836520 0.643868880 0.629834640
0.648435650 0.515754040 0.762125420
0.395887980 0.668102190 0.791067710
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
0.615203350 0.226737640 0.559161310
0.081141860 0.013640970 0.619172690
0.768059910 0.856792320 0.694763200
0.149220950 0.269603490 0.675141480
0.122116010 0.612468610 0.661676930
0.747796170 0.529255770 0.765985410
0.481268180 0.619117910 0.795061920
0.389527790 0.670456220 0.748985190
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
0.30243943 0.08765596 0.60856741
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34444383 0.34657652 0.53655525
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33467935 0.58960559 0.61941262
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34518868 0.83817726 0.53928592
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81372177 0.12140185 0.61673627
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83768268 0.35277895 0.53577118
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81819530 0.65652382 0.65050791
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84074020 0.85607440 0.54447595
0.96578888 0.38669695 0.65078183
0.54241724 0.21516200 0.64925998
0.57575968 0.50850928 0.69772391
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30124772 0.18653906 0.55197286
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35808616 0.43607990 0.59505047
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19745404 0.40685565 0.51359880
0.26646985 0.07059627 0.35616140
0.15088288 0.07094887 0.63741988
0.01314340 0.14503723 0.33599346
0.89630923 0.23043511 0.65840747
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37998137 0.68783094 0.56515325
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37573051 0.94414075 0.59130482
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18626609 0.86360245 0.51963099
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92312125 0.53805116 0.67947732
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78472046 0.20051947 0.55599293
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92193783 0.42834856 0.58588475
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70510086 0.43569565 0.51445151
0.75794043 0.09784713 0.35969743
0.66740485 0.09773597 0.65076368
0.50739641 0.18630241 0.33779117
0.39355512 0.14898918 0.66206741
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83789711 0.71830227 0.58536637
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88690023 0.97825298 0.59351642
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69238451 0.90654307 0.51919567
0.77535614 0.62237223 0.35964708
0.67167636 0.57867148 0.64934022
0.51932174 0.68179284 0.33408653
0.42752852 0.58605613 0.68035956
0.56321191 0.34306189 0.69165278
0.54126339 0.26664560 0.58230055
0.82863348 0.77812548 0.69847038
0.12137654 0.36592884 0.67331639
0.17783652 0.64386888 0.62983464
0.64843565 0.51575404 0.76212542
0.39588798 0.66810219 0.79106771
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
0.61520335 0.22673764 0.55916131
0.08114186 0.01364097 0.61917269
0.76805991 0.85679232 0.69476320
0.14922095 0.26960349 0.67514148
0.12211601 0.61246861 0.66167693
0.74779617 0.52925577 0.76598541
0.48126818 0.61911791 0.79506192
0.38952779 0.67045622 0.74898519
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94706659 0.85414772 14.25732254
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35637090 3.37715252 12.57024470
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.26122268 5.74530554 14.51140065
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36362896 8.16746744 12.63421796
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92916532 1.18297847 14.44869998
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16264809 3.43759098 12.55187576
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.97275683 6.39737819 15.23989115
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19244155 8.34186290 12.75580832
9.41095590 3.76809882 15.24630846
5.28548716 2.09660738 15.21065505
5.61038657 4.95507715 16.34605249
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93545418 1.81769629 12.93144353
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48930613 4.24930209 13.94065200
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92405535 3.96453165 12.03242833
2.59656749 0.68791265 8.34403531
1.47025107 0.69134849 14.93326897
0.12807350 1.41328918 7.87154726
8.73392396 2.24543345 15.42495952
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.70266006 6.70244479 13.24022949
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66123832 9.20000959 13.85290011
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81503639 8.41521863 12.17374855
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99518886 5.24294268 15.91857722
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64656727 1.95392588 13.02562445
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98365724 4.17396544 13.72592044
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87072841 4.24555784 12.05240535
7.38561409 0.95345375 8.42687629
6.50340643 0.95237057 15.24588325
4.94423299 1.81539030 7.91366344
3.83492703 1.45179825 15.51070342
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.16473757 6.99936718 13.71377600
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64223965 9.53241008 13.90471276
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74681623 8.83364577 12.16355001
7.55531834 6.06459417 8.42569670
6.54502939 5.63876008 15.21253489
5.06043722 6.64360761 7.82687232
4.16597471 5.71071847 15.93924606
5.48811708 3.34290484 16.20382000
5.27424368 2.59828005 13.64195095
8.07446979 7.58230368 16.36354055
1.18273185 3.56572771 15.77424092
1.73289596 6.27406440 14.75556440
6.31856447 5.02567241 17.85483046
3.85765916 6.51020153 18.53288117
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
5.99473831 2.20940412 13.09985224
0.79067225 0.13292198 14.50577965
7.48422154 8.34885854 16.27668993
1.45405669 2.62710268 15.81699855
1.18993748 5.96809013 15.50155538
7.28676518 5.15723758 17.94526107
4.68963115 6.03288303 18.62645624
3.79568343 6.53313995 17.54698536
--------------------------------------------------------------------------------------------------------
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) : 0.4232967E+04 (-0.2386445E+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 = 45887.54499856
-Hartree energ DENC = -75994.13163600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91093906
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01475094
eigenvalues EBANDS = -1933.43188492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.96708403 eV
energy without entropy = 4232.95233309 energy(sigma->0) = 4232.96216705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4661068E+04 (-0.4562860E+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 = 45887.54499856
-Hartree energ DENC = -75994.13163600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91093906
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01609686
eigenvalues EBANDS = -6594.50166265
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.10134776 eV
energy without entropy = -428.11744463 energy(sigma->0) = -428.10671339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146505E+03 (-0.5124050E+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 = 45887.54499856
-Hartree energ DENC = -75994.13163600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91093906
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01267183
eigenvalues EBANDS = -7109.14874328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.75185343 eV
energy without entropy = -942.76452526 energy(sigma->0) = -942.75607738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1234561E+02 (-0.1229883E+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 = 45887.54499856
-Hartree energ DENC = -75994.13163600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91093906
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01253332
eigenvalues EBANDS = -7121.49421320
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.09746186 eV
energy without entropy = -955.10999518 energy(sigma->0) = -955.10163964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4077096E+00 (-0.4071703E+00)
number of electron 559.9999871 magnetization
augmentation part 51.8918478 magnetization
Broyden mixing:
rms(total) = 0.81225E+01 rms(broyden)= 0.81168E+01
rms(prec ) = 0.84344E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.54499856
-Hartree energ DENC = -75994.13163600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91093906
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01249952
eigenvalues EBANDS = -7121.90188901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.50517147 eV
energy without entropy = -955.51767099 energy(sigma->0) = -955.50933798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081544E+03 (-0.4710771E+02)
number of electron 559.9999895 magnetization
augmentation part 42.2436797 magnetization
Broyden mixing:
rms(total) = 0.37631E+01 rms(broyden)= 0.37608E+01
rms(prec ) = 0.37958E+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 = 45887.54499856
-Hartree energ DENC = -77297.81170118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.86676059
PAW double counting = 45888.81258953 -45492.17146455
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5770.32073374
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.35078394 eV
energy without entropy = -847.36237979 energy(sigma->0) = -847.35464923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4696087E+00 (-0.1435615E+01)
number of electron 559.9999896 magnetization
augmentation part 41.5662468 magnetization
Broyden mixing:
rms(total) = 0.14605E+01 rms(broyden)= 0.14603E+01
rms(prec ) = 0.14884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.2774 1.2774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.54499856
-Hartree energ DENC = -77504.06563964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.96875836
PAW double counting = 65512.93710211 -65115.95705990
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5575.03810158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88117524 eV
energy without entropy = -846.89277111 energy(sigma->0) = -846.88504053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3287578E+00 (-0.9595159E-01)
number of electron 559.9999896 magnetization
augmentation part 41.7775043 magnetization
Broyden mixing:
rms(total) = 0.59482E+00 rms(broyden)= 0.59480E+00
rms(prec ) = 0.61195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
1.0866 1.0866 2.5041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.54499856
-Hartree energ DENC = -77599.80271723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.93020914
PAW double counting = 75512.96034898 -75116.03621217
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5482.87781161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55241748 eV
energy without entropy = -846.56401335 energy(sigma->0) = -846.55628277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4101273E-01 (-0.4106232E-01)
number of electron 559.9999896 magnetization
augmentation part 41.7032699 magnetization
Broyden mixing:
rms(total) = 0.85775E-01 rms(broyden)= 0.85730E-01
rms(prec ) = 0.95942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.5187 1.0366 1.0366 1.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.54499856
-Hartree energ DENC = -77722.81607293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83642370
PAW double counting = 83361.52532029 -82965.17486704
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5365.15597418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51140475 eV
energy without entropy = -846.52300062 energy(sigma->0) = -846.51527004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7034400E-02 (-0.7233715E-02)
number of electron 559.9999896 magnetization
augmentation part 41.6606400 magnetization
Broyden mixing:
rms(total) = 0.59852E-01 rms(broyden)= 0.59823E-01
rms(prec ) = 0.67755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3810
2.5514 1.6554 1.0265 1.0265 0.6454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.54499856
-Hartree energ DENC = -77744.98577416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36621812
PAW double counting = 82912.88870846 -82516.50274671
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5343.55861028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51843915 eV
energy without entropy = -846.53003501 energy(sigma->0) = -846.52230444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5982672E-04 (-0.6633959E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6736872 magnetization
Broyden mixing:
rms(total) = 0.34122E-01 rms(broyden)= 0.34119E-01
rms(prec ) = 0.42607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.5087 2.2228 1.0298 1.0298 1.0079 1.0079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.54499856
-Hartree energ DENC = -77755.39849812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47353387
PAW double counting = 82704.39637075 -82307.93095079
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5333.33272011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51849898 eV
energy without entropy = -846.53009484 energy(sigma->0) = -846.52236427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1269810E-02 (-0.6682531E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6741793 magnetization
Broyden mixing:
rms(total) = 0.11695E-01 rms(broyden)= 0.11684E-01
rms(prec ) = 0.20663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
2.9383 2.5202 1.1430 1.1430 0.8972 0.9228 0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.54499856
-Hartree energ DENC = -77771.75458855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61448767
PAW double counting = 82387.85755848 -81991.32766149
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5317.18333032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51976879 eV
energy without entropy = -846.53136465 energy(sigma->0) = -846.52363408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3282868E-02 (-0.4282176E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6791345 magnetization
Broyden mixing:
rms(total) = 0.13244E-01 rms(broyden)= 0.13238E-01
rms(prec ) = 0.17343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
3.1057 2.5446 1.1478 1.1478 1.1431 1.1431 0.8890 0.8890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.54499856
-Hartree energ DENC = -77784.19238219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68658583
PAW double counting = 82282.54150760 -81885.96241212
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5304.87011620
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52305166 eV
energy without entropy = -846.53464752 energy(sigma->0) = -846.52691695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3983454E-02 (-0.2902238E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6790129 magnetization
Broyden mixing:
rms(total) = 0.92828E-02 rms(broyden)= 0.92744E-02
rms(prec ) = 0.12111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5835
3.4395 2.4684 2.0921 1.1432 1.1432 0.8976 1.0354 1.0160 1.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.54499856
-Hartree energ DENC = -77791.39566164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71106802
PAW double counting = 82330.08625424 -81933.50511436
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5297.69734678
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52703511 eV
energy without entropy = -846.53863098 energy(sigma->0) = -846.53090040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4496931E-02 (-0.1123013E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6766961 magnetization
Broyden mixing:
rms(total) = 0.35071E-02 rms(broyden)= 0.35011E-02
rms(prec ) = 0.54213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6977
4.6944 2.7555 2.4893 1.0830 1.0830 1.0782 1.0782 0.9135 0.9135 0.8885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.54499856
-Hartree energ DENC = -77799.49060408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74743720
PAW double counting = 82421.03297470 -82024.45996006
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.63514522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53153204 eV
energy without entropy = -846.54312791 energy(sigma->0) = -846.53539733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2299948E-02 (-0.4155664E-04)
number of electron 559.9999896 magnetization
augmentation part 41.6756887 magnetization
Broyden mixing:
rms(total) = 0.36396E-02 rms(broyden)= 0.36383E-02
rms(prec ) = 0.43265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7206
5.3166 2.8321 2.4718 1.0373 1.0373 1.2350 1.0365 1.0365 1.1167 0.8837
0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.54499856
-Hartree energ DENC = -77803.78888389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75150060
PAW double counting = 82442.07117750 -82045.50185071
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.33954090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53383199 eV
energy without entropy = -846.54542786 energy(sigma->0) = -846.53769728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1086699E-02 (-0.2232226E-04)
number of electron 559.9999896 magnetization
augmentation part 41.6758526 magnetization
Broyden mixing:
rms(total) = 0.25045E-02 rms(broyden)= 0.25026E-02
rms(prec ) = 0.29599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7164
5.6269 2.8277 2.4526 1.3694 1.2486 1.2486 0.9999 0.9999 1.0532 1.0532
0.8581 0.8581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.54499856
-Hartree energ DENC = -77805.06238867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74646164
PAW double counting = 82427.07216758 -82030.50373306
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.06119160
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53491869 eV
energy without entropy = -846.54651455 energy(sigma->0) = -846.53878398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.6589959E-03 (-0.2943124E-05)
number of electron 559.9999896 magnetization
augmentation part 41.6760706 magnetization
Broyden mixing:
rms(total) = 0.13495E-02 rms(broyden)= 0.13493E-02
rms(prec ) = 0.17172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8584
6.7907 3.1516 2.5439 2.4652 0.9748 0.9748 1.1902 1.1902 1.0493 1.0493
0.8832 0.9482 0.9482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.54499856
-Hartree energ DENC = -77805.71273377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74372940
PAW double counting = 82416.50786720 -82019.94000725
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5283.40819868
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53557769 eV
energy without entropy = -846.54717355 energy(sigma->0) = -846.53944297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5436180E-03 (-0.4076634E-05)
number of electron 559.9999896 magnetization
augmentation part 41.6764119 magnetization
Broyden mixing:
rms(total) = 0.66864E-03 rms(broyden)= 0.66778E-03
rms(prec ) = 0.82300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8490
7.0952 3.3962 2.5876 2.4904 0.9897 0.9897 1.2004 1.2004 1.0189 1.0189
0.8661 0.8661 1.0829 1.0829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.54499856
-Hartree energ DENC = -77806.43516888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74144840
PAW double counting = 82410.40624501 -82013.83913098
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5282.68328026
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53612130 eV
energy without entropy = -846.54771717 energy(sigma->0) = -846.53998659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.9560840E-04 (-0.2777730E-05)
number of electron 559.9999896 magnetization
augmentation part 41.6761577 magnetization
Broyden mixing:
rms(total) = 0.63432E-03 rms(broyden)= 0.63338E-03
rms(prec ) = 0.71462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8155
7.3304 3.5351 2.8035 2.4751 1.2624 1.2624 0.9848 0.9848 1.2209 1.0169
1.0169 0.9179 0.9179 0.8279 0.6754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.54499856
-Hartree energ DENC = -77806.57572555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74360661
PAW double counting = 82411.54459453 -82014.97754403
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5282.54491388
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53621691 eV
energy without entropy = -846.54781278 energy(sigma->0) = -846.54008220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4337697E-04 (-0.3522987E-06)
number of electron 559.9999896 magnetization
augmentation part 41.6762635 magnetization
Broyden mixing:
rms(total) = 0.55061E-03 rms(broyden)= 0.55056E-03
rms(prec ) = 0.59905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8357
7.4899 3.8065 2.8313 2.4555 1.7765 0.9673 0.9673 1.2044 1.2044 0.9739
0.9739 1.0582 1.0582 0.8631 0.8701 0.8701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.54499856
-Hartree energ DENC = -77806.63361053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74386109
PAW double counting = 82411.09707211 -82014.52891523
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5282.48843314
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53626029 eV
energy without entropy = -846.54785615 energy(sigma->0) = -846.54012558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2303618E-04 (-0.2347972E-06)
number of electron 559.9999896 magnetization
augmentation part 41.6763115 magnetization
Broyden mixing:
rms(total) = 0.25324E-03 rms(broyden)= 0.25313E-03
rms(prec ) = 0.28560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8931
7.7382 4.5957 2.9203 2.4950 2.2238 0.9850 0.9850 1.2092 1.2092 0.9728
0.9728 1.0502 1.0502 1.0410 1.0410 0.8465 0.8465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.54499856
-Hartree energ DENC = -77806.68295282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74430176
PAW double counting = 82413.24961365 -82016.68079142
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5282.44021991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53628333 eV
energy without entropy = -846.54787919 energy(sigma->0) = -846.54014861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8158750E-05 (-0.1736886E-06)
number of electron 559.9999896 magnetization
augmentation part 41.6763115 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.54499856
-Hartree energ DENC = -77806.73451628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74507685
PAW double counting = 82413.77100596 -82017.20203391
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5282.38958952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53629148 eV
energy without entropy = -846.54788735 energy(sigma->0) = -846.54015677
--------------------------------------------------------------------------------------------------------
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 -90.3188 2 -90.3070 3 -90.2562 4 -89.9520 5 -90.0901
6 -90.2240 7 -90.4244 8 -90.2036 9 -90.2519 10 -90.3708
11 -89.9243 12 -90.4584 13 -90.2115 14 -90.3599 15 -90.4661
16 -90.2888 17 -91.2226 18 -89.9650 19 -90.4092 20 -90.1957
21 -90.4946 22 -90.2568 23 -90.1831 24 -90.6861 25 -89.9440
26 -90.5940 27 -90.1896 28 -91.2466 29 -90.8395 30 -90.6126
31 -90.7776 32 -75.4370 33 -76.3249 34 -76.1568 35 -76.0310
36 -76.4506 37 -76.1370 38 -76.1500 39 -75.9402 40 -76.0609
41 -76.2570 42 -76.0705 43 -75.7414 44 -76.2047 45 -76.3331
46 -76.2058 47 -76.7636 48 -75.4655 49 -76.0042 50 -76.1099
51 -76.1591 52 -76.4181 53 -76.2390 54 -76.1647 55 -76.2310
56 -76.0489 57 -76.3426 58 -76.0502 59 -76.3803 60 -76.1355
61 -76.0878 62 -76.5672 63 -75.4653 64 -76.5177 65 -76.1387
66 -76.9484 67 -76.5015 68 -76.4455 69 -76.1246 70 -76.6370
71 -76.0724 72 -76.4011 73 -76.0565 74 -76.5754 75 -76.2830
76 -76.7868 77 -76.2984 78 -76.3669 79 -75.4899 80 -76.1273
81 -76.0952 82 -76.5725 83 -76.4837 84 -76.2607 85 -76.1666
86 -76.9770 87 -76.0483 88 -76.5717 89 -76.0387 90 -76.5246
91 -76.1929 92 -76.4224 93 -76.2009 94 -76.3653 95 -76.5914
96 -76.5155 97 -76.3660 98 -76.4021 99 -76.0642 100 -76.3930
101 -74.7162 102 -38.9246 103 -40.6585 104 -38.9604 105 -40.6119
106 -38.9373 107 -40.7044 108 -38.9649 109 -40.6837 110 -40.4816
111 -40.3348 112 -40.6238 113 -40.2860 114 -40.1454 115 -40.5535
116 -38.9255 117 -38.5668
E-fermi : -1.2588 XC(G=0): -6.1448 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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279 -2.4238 2.00000
280 -1.4273 2.00018
281 2.4842 -0.00000
282 3.1325 -0.00000
283 3.5882 -0.00000
284 3.8351 -0.00000
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286 4.4707 0.00000
287 4.5034 0.00000
288 4.5342 0.00000
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290 4.7942 0.00000
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295 5.2304 0.00000
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297 5.3162 0.00000
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299 5.4324 0.00000
300 5.4819 0.00000
301 5.5947 0.00000
302 5.6118 0.00000
303 5.7012 0.00000
304 5.7265 0.00000
305 5.8320 0.00000
306 5.8733 0.00000
307 5.9213 0.00000
308 6.0042 0.00000
309 6.0453 0.00000
310 6.0991 0.00000
311 6.1927 0.00000
312 6.2218 0.00000
313 6.2287 0.00000
314 6.2356 0.00000
315 6.3128 0.00000
316 6.3526 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.808 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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0.016 -0.011 0.059 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.119 0.021 5.977 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 57476.60369 57447.35449-69036.60180 -56.92445 403.48719 -163.64898
Hartree 67417.06567 67134.78712-56745.00955 8.84587 445.01236 -104.71056
E(xc) -2610.81881 -2609.38354 -2610.84247 0.62115 -0.11635 -0.46336
Local ************************117877.25106 56.82623 -867.71063 232.77730
n-local -800.80944 -794.91761 -782.01870 -10.16641 -5.34702 1.25327
augment 335.35518 332.07330 329.84322 0.72048 1.79897 2.02250
Kinetic 10529.90065 10478.17929 10441.02007 9.31789 26.95326 28.60837
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8160894 -23.1609392 -42.7609809 9.2407663 4.0777731 -4.1614595
in kB -13.5521311 -16.6814728 -30.7982389 6.6555847 2.9369819 -2.9972564
external PRESSURE = -20.3439476 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 -.443E+00 -.735E+00 -.468E-01 -.265E-04 -.956E-04 -.264E-03
0.233E+01 0.778E+01 0.231E+03 -.249E+01 -.758E+01 -.231E+03 0.799E-01 -.261E+00 -.308E+00 -.222E-04 -.615E-04 0.151E-03
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0.239E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.147E+01 0.180E-04 0.416E-04 0.168E-03
0.173E+02 -.677E+00 -.767E+02 -.145E+02 0.194E+01 0.773E+02 -.288E+01 -.759E+00 -.120E+01 -.763E-04 -.277E-04 -.406E-03
0.816E+01 0.271E+00 0.375E+03 -.798E+01 -.932E-01 -.375E+03 -.184E+00 -.169E+00 0.297E+00 -.467E-04 -.433E-04 0.371E-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 -.144E-04 -.878E-04 -.224E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.263E-04 -.309E-04 -.852E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.318E-04 -.427E-04 0.639E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.213E-04 0.818E-04 -.143E-03
-.327E+02 0.385E+02 -.266E+02 0.384E+02 -.416E+02 0.221E+02 -.568E+01 0.302E+01 0.452E+01 0.970E-05 -.460E-04 0.115E-04
0.452E+02 0.547E+02 -.960E+02 -.509E+02 -.593E+02 0.926E+02 0.575E+01 0.464E+01 0.335E+01 -.111E-04 -.901E-04 0.529E-04
0.471E+02 -.761E+02 -.146E+03 -.520E+02 0.828E+02 0.145E+03 0.496E+01 -.665E+01 0.482E+00 -.751E-04 -.590E-04 0.132E-03
-.250E+02 0.751E+02 -.162E+03 0.275E+02 -.830E+02 0.163E+03 -.245E+01 0.780E+01 -.479E+00 0.312E-04 -.656E-05 0.247E-03
0.351E+02 -.430E+01 -.196E+03 -.398E+02 0.176E+01 0.202E+03 0.481E+01 0.247E+01 -.632E+01 0.105E-04 0.567E-04 0.282E-03
-.900E+02 -.973E+01 -.156E+03 0.974E+02 0.109E+02 0.157E+03 -.790E+01 -.102E+01 -.102E+01 -.478E-04 0.494E-04 0.140E-03
-.542E+02 0.239E+02 -.134E+03 0.621E+02 -.284E+02 0.136E+03 -.736E+01 0.420E+01 -.108E+01 -.158E-03 0.766E-04 0.134E-03
0.267E+02 -.317E+02 -.685E+02 -.277E+02 0.322E+02 0.613E+02 0.692E+00 -.273E+00 0.778E+01 -.611E-04 0.655E-04 0.303E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.421E+02 0.932E+02 0.469E-12 0.320E-12 -.293E-11 0.139E+03 0.422E+02 -.932E+02 -.726E-03 0.124E-02 0.236E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.015472 0.071972 0.054210
3.63426 1.19171 7.19257 -0.080265 -0.055248 -0.085245
2.94707 0.85415 14.25732 -0.032490 0.047385 0.068453
0.97123 3.85722 3.50329 -0.011961 -0.027964 -0.035610
0.90298 3.70573 10.83359 -0.056766 0.505124 -0.577422
3.41744 3.59745 5.35298 -0.004925 0.008412 -0.091822
3.35637 3.37715 12.57024 -0.013776 -0.102741 -0.180962
1.24822 6.13428 8.94548 -0.102116 -0.230801 0.207001
3.69168 6.06675 7.18110 -0.035083 0.005129 0.023007
3.26122 5.74531 14.51140 0.063631 -0.020929 0.079677
1.09875 8.71490 3.43082 -0.002467 -0.011682 -0.050855
0.85291 8.51974 10.85694 0.386114 -0.146035 -0.032583
3.49687 8.47842 5.34982 -0.012859 -0.032775 -0.097071
3.36363 8.16747 12.63422 0.054738 -0.034397 -0.011324
6.08082 1.67149 9.05690 0.016674 -0.053759 -0.227211
8.46497 0.94761 7.21716 0.073920 -0.027273 -0.122597
7.92917 1.18298 14.44870 -0.007707 0.063349 0.027273
5.80672 3.57953 3.47663 0.043041 -0.015728 -0.025230
5.83939 4.12208 10.79654 -0.299129 0.851879 -0.228317
8.24510 3.37049 5.37307 0.016424 0.058921 -0.095989
8.16265 3.43759 12.55188 0.014416 0.020494 0.071499
6.15272 6.59847 9.01979 -0.061600 -0.084576 0.099599
8.52731 5.87548 7.14392 0.059672 0.014072 0.006974
7.97276 6.39738 15.23989 0.369095 0.051875 0.016108
5.87792 8.45681 3.45466 0.041563 -0.007009 -0.015575
5.74215 8.99612 10.84903 0.313835 -0.638140 0.548477
8.34349 8.26946 5.30158 -0.001262 0.012693 -0.118971
8.19244 8.34186 12.75581 0.048047 -0.070628 0.057685
9.41096 3.76810 15.24631 -0.141157 0.086149 0.040944
5.28549 2.09661 15.21066 0.081287 -0.181867 -0.123723
5.61039 4.95508 16.34605 -0.154283 0.020441 -0.065829
0.68906 0.15158 2.41805 -0.010787 -0.018164 0.023974
0.78567 0.28331 10.26951 -0.119361 -0.005082 -0.050657
2.92915 2.34931 6.28508 0.005440 0.005869 0.039486
2.93545 1.81770 12.93144 -0.015636 -0.051800 0.028815
1.49618 2.62137 2.51760 0.004400 0.039534 0.014348
1.51343 2.69829 9.71899 -0.028582 -0.153881 -0.064533
4.06631 4.77389 6.27283 0.021264 -0.067146 -0.002906
3.48931 4.24930 13.94065 0.114537 0.076838 0.176302
4.52441 3.01355 4.30959 0.029712 -0.021858 0.017870
4.36128 3.65678 11.25752 -0.539516 -0.666362 1.297167
2.16173 4.24702 4.55125 -0.037843 0.020835 0.024654
1.92406 3.96453 12.03243 0.032693 -0.000602 -0.021194
2.59657 0.68791 8.34404 0.022314 -0.004830 -0.011119
1.47025 0.69135 14.93327 0.027748 -0.014567 -0.083539
0.12807 1.41329 7.87155 -0.033469 0.027670 -0.020286
8.73392 2.24543 15.42496 -0.043130 0.010506 -0.007340
0.48642 5.07362 2.56712 -0.004711 -0.017777 0.027810
0.68239 5.13945 10.10047 -0.276019 0.163367 -0.459675
2.99592 7.23511 6.28094 -0.014832 0.045482 -0.000646
3.70266 6.70244 13.24023 0.252750 -0.085291 0.272967
1.60715 7.43449 2.49554 0.003280 0.003538 0.025455
1.39514 7.58721 9.65202 -0.031976 0.136431 0.057338
4.10124 9.67208 6.28252 0.020307 -0.024338 0.028906
3.66124 9.20001 13.85290 0.020766 0.020475 0.008843
4.63566 7.89038 4.34491 0.010523 0.003048 0.037773
4.27747 8.48321 11.32740 0.102005 -0.063068 0.003726
2.26703 9.11407 4.49902 -0.014806 0.024489 0.038428
1.81504 8.41522 12.17375 0.040820 -0.103094 -0.034693
2.69151 5.62938 8.39388 0.058809 0.022560 -0.061056
0.27148 6.26216 7.65740 -0.007594 0.065193 -0.068716
8.99519 5.24294 15.91858 0.021374 -0.138409 -0.058165
5.42859 9.62889 2.44543 0.011101 -0.013597 0.017375
5.59987 0.78541 10.34024 0.075295 -0.054875 0.245536
7.95691 1.90265 6.00586 -0.027269 0.021948 0.045527
7.64657 1.95393 13.02562 0.024263 -0.001174 0.017780
6.33020 2.31104 2.53359 -0.014823 0.025875 0.012713
6.41125 3.16724 9.60722 0.085950 -0.047114 0.203385
8.55761 4.33848 6.64003 -0.012215 -0.083981 -0.025917
8.98366 4.17397 13.72592 0.034359 0.006066 -0.035825
9.49345 3.21236 4.35201 0.047664 -0.032169 0.007663
9.21417 3.18482 11.40914 1.089934 -0.327431 -1.747927
6.97112 3.95283 4.55476 -0.039910 0.013440 0.020577
6.87073 4.24556 12.05241 0.028653 -0.005693 -0.013060
7.38561 0.95345 8.42688 -0.093276 0.026767 0.087500
6.50341 0.95237 15.24588 0.058407 0.032159 -0.013502
4.94423 1.81539 7.91366 0.080556 0.017805 0.093741
3.83493 1.45180 15.51070 -0.210366 -0.113115 -0.077232
5.39188 4.76836 2.47371 -0.007344 -0.004989 -0.003464
5.71996 5.64559 10.25988 -0.189138 0.061791 -0.332126
8.04192 6.78240 5.88734 -0.033094 0.037257 0.010938
8.16474 6.99937 13.71378 0.144319 0.155978 -0.215010
6.37031 7.17392 2.51569 0.011508 0.020511 0.018656
6.31022 8.09821 9.62411 -0.004531 0.126990 -0.037974
8.65981 9.20799 6.59356 0.011523 -0.022202 0.027157
8.64224 9.53241 13.90471 -0.008979 0.039848 0.018984
9.59077 8.13619 4.28109 0.059423 -0.027964 0.025229
9.11864 8.07752 11.38299 -0.750230 0.396824 1.675409
7.07350 8.86620 4.48648 -0.049533 0.038845 0.005816
6.74682 8.83365 12.16355 0.024730 -0.010051 -0.009160
7.55532 6.06459 8.42570 -0.023363 -0.006533 0.003473
6.54503 5.63876 15.21253 0.110735 -0.103036 -0.373981
5.06044 6.64361 7.82687 0.012341 0.022349 -0.037801
4.16597 5.71072 15.93925 -0.000077 -0.099553 -0.070279
5.48812 3.34290 16.20382 0.105537 -0.282493 -0.114216
5.27424 2.59828 13.64195 -0.028188 -0.006248 -0.193273
8.07447 7.58230 16.36354 -0.018896 -0.022733 0.021942
1.18273 3.56573 15.77424 0.096206 0.038709 0.007457
1.73290 6.27406 14.75556 0.330818 0.065156 0.243988
6.31856 5.02567 17.85483 -0.616611 0.607350 -0.333576
3.85766 6.51020 18.53288 -0.429766 0.335371 -0.484359
0.99677 1.09538 2.51430 0.003227 -0.015798 -0.014372
1.93781 2.90544 1.70088 0.007565 -0.015618 -0.006268
0.92650 5.96792 2.56807 0.010078 0.010782 -0.012488
2.03831 7.68318 1.66149 0.000576 -0.016261 0.002266
5.76374 0.82128 2.53251 0.003331 -0.014841 -0.029107
6.70644 2.57656 1.67841 -0.000061 -0.011856 0.000543
5.76637 5.69054 2.53888 0.013623 0.017953 -0.012858
6.75992 7.42664 1.66255 0.003675 -0.020073 0.001982
5.99474 2.20940 13.09985 0.028568 -0.042492 -0.043928
0.79067 0.13292 14.50578 -0.004852 0.011620 0.018340
7.48422 8.34886 16.27669 -0.001756 0.025449 0.011030
1.45406 2.62710 15.81700 0.031927 -0.075013 0.007945
1.18994 5.96809 15.50156 0.105638 -0.069908 0.211113
7.28677 5.15724 17.94526 -0.519700 0.170150 -0.222916
4.68963 6.03288 18.62646 0.629307 -0.244720 0.591195
3.79568 6.53314 17.54699 -0.387423 0.158626 0.511452
-----------------------------------------------------------------------------------
total drift: 0.065532 0.074285 0.019289
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5362914843 eV
energy without entropy= -846.5478873491 energy(sigma->0) = -846.54015677
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.114
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 0.927 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 2.033
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 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.473 2.042
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
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 0.953 0.476 2.050
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 0.474 2.053
30 0.630 0.986 0.503 2.118
31 0.618 0.948 0.474 2.039
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 2.985 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 2.945 0.006 4.192
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 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.952 0.007 4.200
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 2.974 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 4.188
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 1.241 2.996 0.007 4.244
93 1.231 3.007 0.005 4.242
94 1.234 2.952 0.005 4.191
95 1.233 3.004 0.005 4.243
96 1.245 2.987 0.010 4.242
97 1.244 2.956 0.011 4.210
98 1.246 2.960 0.011 4.217
99 1.243 2.961 0.010 4.214
100 1.237 2.952 0.009 4.198
101 1.253 2.934 0.016 4.202
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 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.147 0.006 0.000 0.153
116 0.160 0.006 0.000 0.167
117 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.12 239.28 16.10 363.50
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): 1068.954
User time (sec): 888.106
System time (sec): 180.848
Elapsed time (sec): 1069.658
Maximum memory used (kb): 942084.
Average memory used (kb): N/A
Minor page faults: 312288
Major page faults: 0
Voluntary context switches: 23124