./iterations/neb0_image03_iter11_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 22:52:47
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.63 45 1.63 35 1.64 78 1.64
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.346 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.329 0.591 0.618- 39 1.62 51 1.65 99 1.65 94 1.70
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.840 0.539- 57 1.62 55 1.63 51 1.63 59 1.63
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 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 0.819 0.656 0.651- 92 1.62 97 1.63 82 1.66 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.855 0.545- 90 1.64 82 1.64 88 1.68 86 1.71
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.543 0.214 0.649- 78 1.62 95 1.62 96 1.65 76 1.66
31 0.567 0.511 0.698- 92 1.66 95 1.67 94 1.68 100 1.74
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 0.437 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.070 0.638- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.230 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 0.378 0.687 0.564- 14 1.63 10 1.65
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 14 1.63 3 1.63
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.186 0.864 0.520- 14 1.63 12 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 0.922 0.537 0.679- 29 1.66 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.200 0.556- 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 0.435 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.151 0.662- 30 1.62 3 1.64
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.837 0.718 0.585- 28 1.64 24 1.66
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 0.906 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.671 0.580 0.649- 24 1.62 31 1.66
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.421 0.592 0.679- 31 1.68 10 1.70
95 0.568 0.341 0.692- 30 1.62 31 1.67
96 0.541 0.267 0.582- 110 0.98 30 1.65
97 0.828 0.778 0.698- 112 0.97 24 1.63
98 0.121 0.366 0.674- 113 0.98 29 1.62
99 0.170 0.644 0.628- 114 0.98 10 1.65
100 0.652 0.514 0.763- 115 0.99 31 1.74
101 0.394 0.670 0.788- 117 0.98 116 1.00
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.615 0.226 0.559- 96 0.98
111 0.082 0.013 0.619- 45 0.98
112 0.767 0.856 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.123 0.612 0.662- 99 0.98
115 0.751 0.529 0.771- 100 0.99
116 0.478 0.621 0.801- 101 1.00
117 0.364 0.687 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
0.302988670 0.088233190 0.608895970
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344025060 0.345990350 0.536155870
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.328699710 0.591109050 0.617786190
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.344664860 0.839659420 0.538988010
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814013760 0.121243640 0.616750400
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837678310 0.352640650 0.535859450
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.818624480 0.656449720 0.650774510
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840548310 0.855419810 0.544566500
0.965111330 0.386436150 0.650877890
0.543352620 0.213992060 0.648868770
0.566936820 0.511290190 0.697876950
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300571810 0.186589700 0.552125340
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.357944100 0.437126040 0.594758020
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197492330 0.406910510 0.513437450
0.266469850 0.070596270 0.356161400
0.151912800 0.070187960 0.637626090
0.013143400 0.145037230 0.335993460
0.896935880 0.229651290 0.658380880
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.377929240 0.687120070 0.563617870
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.376207460 0.944447480 0.591335300
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.185927920 0.863865980 0.519544320
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.921670620 0.536893510 0.679254720
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784557060 0.200492460 0.556046910
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922304270 0.427608790 0.585808690
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705019460 0.435491380 0.514476040
0.757940430 0.097847130 0.359697430
0.668109910 0.098081590 0.650771630
0.507396410 0.186302410 0.337791170
0.393186310 0.150753120 0.662049150
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.836822550 0.717918810 0.585208420
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886598810 0.977708300 0.593601780
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692318210 0.906264220 0.519163780
0.775356140 0.622372230 0.359647080
0.671150310 0.579542610 0.649464990
0.519321740 0.681792840 0.334086530
0.421276410 0.591708910 0.679471150
0.568349030 0.340724090 0.692475030
0.540890390 0.266604730 0.581978850
0.828188640 0.778127710 0.698486460
0.121122590 0.366444040 0.673729020
0.169784090 0.644136520 0.627710380
0.651526710 0.514332400 0.763122710
0.394188530 0.670116000 0.788038320
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
0.614899280 0.226178580 0.559093560
0.081940800 0.013246680 0.619334620
0.767242530 0.856408820 0.694533190
0.149253830 0.270194830 0.675475860
0.123291470 0.611621120 0.662269180
0.750943100 0.528687070 0.770605520
0.478331730 0.620906870 0.801101230
0.363523960 0.686833100 0.748838250
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
0.30298867 0.08823319 0.60889597
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34402506 0.34599035 0.53615587
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.32869971 0.59110905 0.61778619
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34466486 0.83965942 0.53898801
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81401376 0.12124364 0.61675040
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83767831 0.35264065 0.53585945
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81862448 0.65644972 0.65077451
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84054831 0.85541981 0.54456650
0.96511133 0.38643615 0.65087789
0.54335262 0.21399206 0.64886877
0.56693682 0.51129019 0.69787695
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30057181 0.18658970 0.55212534
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35794410 0.43712604 0.59475802
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19749233 0.40691051 0.51343745
0.26646985 0.07059627 0.35616140
0.15191280 0.07018796 0.63762609
0.01314340 0.14503723 0.33599346
0.89693588 0.22965129 0.65838088
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37792924 0.68712007 0.56361787
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37620746 0.94444748 0.59133530
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18592792 0.86386598 0.51954432
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92167062 0.53689351 0.67925472
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78455706 0.20049246 0.55604691
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92230427 0.42760879 0.58580869
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70501946 0.43549138 0.51447604
0.75794043 0.09784713 0.35969743
0.66810991 0.09808159 0.65077163
0.50739641 0.18630241 0.33779117
0.39318631 0.15075312 0.66204915
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83682255 0.71791881 0.58520842
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88659881 0.97770830 0.59360178
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69231821 0.90626422 0.51916378
0.77535614 0.62237223 0.35964708
0.67115031 0.57954261 0.64946499
0.51932174 0.68179284 0.33408653
0.42127641 0.59170891 0.67947115
0.56834903 0.34072409 0.69247503
0.54089039 0.26660473 0.58197885
0.82818864 0.77812771 0.69848646
0.12112259 0.36644404 0.67372902
0.16978409 0.64413652 0.62771038
0.65152671 0.51433240 0.76312271
0.39418853 0.67011600 0.78803832
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
0.61489928 0.22617858 0.55909356
0.08194080 0.01324668 0.61933462
0.76724253 0.85640882 0.69453319
0.14925383 0.27019483 0.67547586
0.12329147 0.61162112 0.66226918
0.75094310 0.52868707 0.77060552
0.47833173 0.62090687 0.80110123
0.36352396 0.68683310 0.74883825
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.95241856 0.85977244 14.26501994
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35229027 3.37144069 12.56088815
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.20295516 5.75995574 14.47329717
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.35852469 8.18191008 12.62723862
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93201056 1.18143683 14.44903101
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16260551 3.43624334 12.55394372
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.97693889 6.39665614 15.24613697
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19057171 8.33548436 12.75792970
9.40435364 3.76555751 15.24855893
5.29460180 2.08520711 15.20148991
5.52441379 4.98217522 16.34963786
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92886790 1.81818975 12.93501579
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48792185 4.25949601 13.93380057
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92442846 3.96506622 12.02864828
2.59656749 0.68791265 8.34403531
1.48028694 0.68393394 14.93810000
0.12807350 1.41328918 7.87154726
8.74003023 2.23779566 15.42433657
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68266345 6.69551784 13.20425910
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66588588 9.20299847 13.85361418
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81174115 8.41778655 12.17171807
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.98105346 5.23166217 15.91336222
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64497505 1.95366269 13.02688907
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98722794 4.16675688 13.72413853
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.86993522 4.24356736 12.05298003
7.38561409 0.95345375 8.42687629
6.51027676 0.95573840 15.24606950
4.94423299 1.81539030 7.91366344
3.83133322 1.46898664 15.51027563
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.15426671 6.99563062 13.71007560
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.63930252 9.52710254 13.90671255
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74617018 8.83092856 12.16280291
7.55531834 6.06459417 8.42569670
6.53990339 5.64724865 15.21545796
5.06043722 6.64360761 7.82687232
4.10505215 5.76580097 15.91843267
5.53817482 3.32012456 16.22308341
5.27060905 2.59788180 13.63441426
8.07013513 7.58232541 16.36391727
1.18025728 3.57074799 15.78390789
1.65443050 6.27667237 14.70579792
6.34868475 5.01181949 17.87819465
3.84109918 6.52982474 18.46190959
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
5.99177535 2.20395646 13.09826501
0.79845738 0.12907989 14.50957329
7.47625673 8.34512159 16.27130132
1.45437708 2.63286489 15.82483230
1.20139154 5.95983191 15.51543042
7.31742987 5.15169599 18.05349953
4.66101744 6.05031523 18.76794326
3.54229379 6.69272151 17.54354289
--------------------------------------------------------------------------------------------------------
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 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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 1353
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) : 0.4226838E+04 (-0.2385726E+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 = 45897.69552520
-Hartree energ DENC = -76013.97680937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.36775590
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00929765
eigenvalues EBANDS = -1929.31791351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.83777229 eV
energy without entropy = 4226.82847464 energy(sigma->0) = 4226.83467307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4655191E+04 (-0.4558100E+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 = 45897.69552520
-Hartree energ DENC = -76013.97680937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.36775590
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01373509
eigenvalues EBANDS = -6584.51368452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.35356128 eV
energy without entropy = -428.36729638 energy(sigma->0) = -428.35813965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138212E+03 (-0.5115661E+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 = 45897.69552520
-Hartree energ DENC = -76013.97680937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.36775590
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02253546
eigenvalues EBANDS = -7098.34370049
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.17477689 eV
energy without entropy = -942.19731234 energy(sigma->0) = -942.18228871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1233274E+02 (-0.1228556E+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 = 45897.69552520
-Hartree energ DENC = -76013.97680937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.36775590
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02262271
eigenvalues EBANDS = -7110.67652281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.50751195 eV
energy without entropy = -954.53013466 energy(sigma->0) = -954.51505285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4068659E+00 (-0.4063111E+00)
number of electron 559.9999609 magnetization
augmentation part 51.8935390 magnetization
Broyden mixing:
rms(total) = 0.81094E+01 rms(broyden)= 0.81037E+01
rms(prec ) = 0.84221E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -76013.97680937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.36775590
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02249487
eigenvalues EBANDS = -7111.08326083
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.91437781 eV
energy without entropy = -954.93687268 energy(sigma->0) = -954.92187610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1082351E+03 (-0.4720538E+02)
number of electron 559.9999679 magnetization
augmentation part 42.2305925 magnetization
Broyden mixing:
rms(total) = 0.37540E+01 rms(broyden)= 0.37517E+01
rms(prec ) = 0.37868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
1.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -77320.59007591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.29658050
PAW double counting = 45805.34890359 -45408.70373570
entropy T*S EENTRO = 0.01210599
eigenvalues EBANDS = -5756.45577200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67929733 eV
energy without entropy = -846.69140331 energy(sigma->0) = -846.68333266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4628768E+00 (-0.1449309E+01)
number of electron 559.9999682 magnetization
augmentation part 41.5575361 magnetization
Broyden mixing:
rms(total) = 0.14604E+01 rms(broyden)= 0.14602E+01
rms(prec ) = 0.14884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.2758 1.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -77526.73322988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.26489817
PAW double counting = 65268.45064690 -64871.45280494
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5561.17022289
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21642054 eV
energy without entropy = -846.22801644 energy(sigma->0) = -846.22028584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3220526E+00 (-0.9813104E-01)
number of electron 559.9999681 magnetization
augmentation part 41.7693164 magnetization
Broyden mixing:
rms(total) = 0.59667E+00 rms(broyden)= 0.59665E+00
rms(prec ) = 0.61387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
1.0855 1.0855 2.5026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -77623.55703304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.18701420
PAW double counting = 75197.79048636 -74800.84834245
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5467.89078505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89436790 eV
energy without entropy = -845.90596379 energy(sigma->0) = -845.89823320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3845123E-01 (-0.4190158E-01)
number of electron 559.9999681 magnetization
augmentation part 41.6935798 magnetization
Broyden mixing:
rms(total) = 0.86370E-01 rms(broyden)= 0.86326E-01
rms(prec ) = 0.96586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
2.5200 1.3485 1.0301 1.0301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -77748.43951932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08175002
PAW double counting = 83017.36001755 -82620.99577048
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5348.28668651
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85591667 eV
energy without entropy = -845.86751255 energy(sigma->0) = -845.85978197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.6096626E-02 (-0.6535627E-02)
number of electron 559.9999681 magnetization
augmentation part 41.6551751 magnetization
Broyden mixing:
rms(total) = 0.59961E-01 rms(broyden)= 0.59935E-01
rms(prec ) = 0.68092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
2.5568 1.6213 1.0150 1.0150 0.7100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -77770.50801077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.59158052
PAW double counting = 82603.26905340 -82206.87161510
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5326.76731342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.86201330 eV
energy without entropy = -845.87360918 energy(sigma->0) = -845.86587859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2558550E-03 (-0.6754971E-03)
number of electron 559.9999681 magnetization
augmentation part 41.6665482 magnetization
Broyden mixing:
rms(total) = 0.32636E-01 rms(broyden)= 0.32632E-01
rms(prec ) = 0.41457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.5173 2.2467 1.0233 1.0233 1.0029 1.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -77782.55445721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.72339433
PAW double counting = 82378.85170123 -81982.37311269
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5314.93357518
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.86175744 eV
energy without entropy = -845.87335332 energy(sigma->0) = -845.86562274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.6706392E-03 (-0.6047092E-03)
number of electron 559.9999681 magnetization
augmentation part 41.6668054 magnetization
Broyden mixing:
rms(total) = 0.11246E-01 rms(broyden)= 0.11235E-01
rms(prec ) = 0.20625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
2.9679 2.5143 1.1488 1.1488 0.9230 0.9257 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -77799.63491480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86880921
PAW double counting = 82054.57964693 -81658.03575879
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5298.06450271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.86242808 eV
energy without entropy = -845.87402397 energy(sigma->0) = -845.86629338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2578481E-02 (-0.4080978E-03)
number of electron 559.9999681 magnetization
augmentation part 41.6713324 magnetization
Broyden mixing:
rms(total) = 0.12810E-01 rms(broyden)= 0.12804E-01
rms(prec ) = 0.17044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
3.0776 2.5447 1.1318 1.1318 1.2126 1.1242 0.9020 0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -77813.27082264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95003575
PAW double counting = 81952.73449311 -81556.14431126
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5284.55869360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.86500656 eV
energy without entropy = -845.87660245 energy(sigma->0) = -845.86887186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3645684E-02 (-0.2547665E-03)
number of electron 559.9999681 magnetization
augmentation part 41.6702308 magnetization
Broyden mixing:
rms(total) = 0.85661E-02 rms(broyden)= 0.85578E-02
rms(prec ) = 0.11535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5943
3.4260 2.4774 2.0768 1.1849 1.1849 0.9033 1.0584 1.0186 1.0186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -77821.17147720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97698882
PAW double counting = 82007.81925431 -81611.23257611
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5276.68513416
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.86865225 eV
energy without entropy = -845.88024813 energy(sigma->0) = -845.87251754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4358925E-02 (-0.1190041E-03)
number of electron 559.9999681 magnetization
augmentation part 41.6682977 magnetization
Broyden mixing:
rms(total) = 0.38308E-02 rms(broyden)= 0.38245E-02
rms(prec ) = 0.55184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7209
4.8168 2.7788 2.4731 1.0800 1.0800 1.0955 1.0955 0.8875 0.9507 0.9507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -77830.05361513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01545378
PAW double counting = 82087.66383454 -81691.08243462
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5267.84054184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87301117 eV
energy without entropy = -845.88460706 energy(sigma->0) = -845.87687647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2029247E-02 (-0.3745313E-04)
number of electron 559.9999681 magnetization
augmentation part 41.6676081 magnetization
Broyden mixing:
rms(total) = 0.35187E-02 rms(broyden)= 0.35175E-02
rms(prec ) = 0.41683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7216
5.3386 2.8140 2.4637 1.0678 1.0678 1.2547 1.0158 1.0158 1.1094 0.9348
0.8556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -77834.26940959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01845033
PAW double counting = 82104.05831955 -81707.48019633
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5263.62649645
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87504042 eV
energy without entropy = -845.88663631 energy(sigma->0) = -845.87890571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.9175384E-03 (-0.2246547E-04)
number of electron 559.9999681 magnetization
augmentation part 41.6677921 magnetization
Broyden mixing:
rms(total) = 0.26369E-02 rms(broyden)= 0.26351E-02
rms(prec ) = 0.30931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6981
5.5803 2.8167 2.4393 1.4266 1.1675 1.1675 1.0354 1.0354 0.8791 0.8791
0.9751 0.9751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -77835.32761695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01495078
PAW double counting = 82090.93307938 -81694.35553008
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5262.56513317
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87595796 eV
energy without entropy = -845.88755385 energy(sigma->0) = -845.87982325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.7004615E-03 (-0.3209657E-05)
number of electron 559.9999681 magnetization
augmentation part 41.6679949 magnetization
Broyden mixing:
rms(total) = 0.12373E-02 rms(broyden)= 0.12369E-02
rms(prec ) = 0.16150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8551
6.8708 3.1805 2.4920 2.4502 0.9647 0.9647 1.1584 1.1584 0.8601 1.0411
1.0411 0.9670 0.9670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -77836.00912631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01203063
PAW double counting = 82080.35787810 -81683.78084116
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5261.88089175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87665842 eV
energy without entropy = -845.88825431 energy(sigma->0) = -845.88052372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.5243478E-03 (-0.4154995E-05)
number of electron 559.9999681 magnetization
augmentation part 41.6682433 magnetization
Broyden mixing:
rms(total) = 0.63848E-03 rms(broyden)= 0.63751E-03
rms(prec ) = 0.79748E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8721
7.2642 3.4167 2.5887 2.4891 0.9722 0.9722 1.2364 1.2364 1.0269 1.0269
1.0978 1.0978 0.8919 0.8919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -77836.71622402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00984408
PAW double counting = 82076.57276670 -81679.99648879
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5261.17137281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87718277 eV
energy without entropy = -845.88877866 energy(sigma->0) = -845.88104806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.1221501E-03 (-0.2888532E-05)
number of electron 559.9999681 magnetization
augmentation part 41.6680007 magnetization
Broyden mixing:
rms(total) = 0.64959E-03 rms(broyden)= 0.64859E-03
rms(prec ) = 0.71760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8301
7.4749 3.5452 2.8021 2.4675 0.9573 0.9573 1.1831 1.1831 1.2429 0.9649
0.9649 1.0956 0.9820 0.8153 0.8153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -77836.85657025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01203182
PAW double counting = 82077.29528395 -81680.71855670
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5261.03378582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87730492 eV
energy without entropy = -845.88890081 energy(sigma->0) = -845.88117021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2949736E-04 (-0.3741222E-06)
number of electron 559.9999681 magnetization
augmentation part 41.6681714 magnetization
Broyden mixing:
rms(total) = 0.59480E-03 rms(broyden)= 0.59476E-03
rms(prec ) = 0.63874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8072
7.4559 3.6774 2.7919 2.4354 1.5696 1.2050 1.2050 1.0121 1.0121 0.9646
0.9646 0.8805 0.9701 0.9701 0.9002 0.9002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -77836.87422644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01142023
PAW double counting = 82076.59784638 -81680.02020835
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5261.01645832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87733441 eV
energy without entropy = -845.88893030 energy(sigma->0) = -845.88119971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1735128E-04 (-0.1376198E-06)
number of electron 559.9999681 magnetization
augmentation part 41.6681784 magnetization
Broyden mixing:
rms(total) = 0.33806E-03 rms(broyden)= 0.33801E-03
rms(prec ) = 0.37277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9030
7.7972 4.5652 2.9537 2.5044 2.2438 1.0141 1.0141 0.9958 0.9958 1.2051
1.2051 1.1214 1.0177 1.0177 0.9574 0.8715 0.8715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -77836.88902953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01205771
PAW double counting = 82078.23809867 -81681.66025073
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5261.00251997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87735177 eV
energy without entropy = -845.88894765 energy(sigma->0) = -845.88121706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1498849E-04 (-0.2120526E-06)
number of electron 559.9999681 magnetization
augmentation part 41.6681431 magnetization
Broyden mixing:
rms(total) = 0.93853E-04 rms(broyden)= 0.93564E-04
rms(prec ) = 0.11507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8769
7.9143 4.6361 2.8655 2.5020 2.3247 1.4100 1.0336 1.0336 0.9885 0.9885
1.1527 1.1527 1.0571 1.0571 0.9159 0.9159 0.9678 0.8675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -77836.94141554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01290649
PAW double counting = 82078.75825159 -81682.18002413
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5260.95137725
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87736675 eV
energy without entropy = -845.88896264 energy(sigma->0) = -845.88123205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1672292E-05 (-0.6046043E-07)
number of electron 559.9999681 magnetization
augmentation part 41.6681431 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45897.69552520
-Hartree energ DENC = -77836.95628379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01276497
PAW double counting = 82078.93837308 -81682.36019914
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5260.93631564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87736843 eV
energy without entropy = -845.88896432 energy(sigma->0) = -845.88123372
--------------------------------------------------------------------------------------------------------
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 -90.2970 2 -90.2955 3 -90.2495 4 -89.9597 5 -90.0575
6 -90.2218 7 -90.4108 8 -90.1803 9 -90.2388 10 -90.4033
11 -89.9326 12 -90.4190 13 -90.2095 14 -90.3375 15 -90.4424
16 -90.2751 17 -91.1563 18 -89.9734 19 -90.3721 20 -90.1925
21 -90.4219 22 -90.2301 23 -90.1688 24 -90.5109 25 -89.9526
26 -90.5606 27 -90.1869 28 -91.1555 29 -90.7586 30 -90.5487
31 -90.9547 32 -75.4495 33 -76.2931 34 -76.1498 35 -76.0339
36 -76.4637 37 -76.1149 38 -76.1424 39 -75.8855 40 -76.0642
41 -76.2389 42 -76.0730 43 -75.7490 44 -76.1893 45 -76.3240
46 -76.1881 47 -76.6936 48 -75.4782 49 -75.9734 50 -76.1022
51 -76.1474 52 -76.4329 53 -76.2125 54 -76.1578 55 -76.2568
56 -76.0523 57 -76.3336 58 -76.0531 59 -76.3853 60 -76.1169
61 -76.0701 62 -76.4457 63 -75.4784 64 -76.4919 65 -76.1309
66 -76.8891 67 -76.5144 68 -76.4132 69 -76.1148 70 -76.5497
71 -76.0748 72 -76.3418 73 -76.0587 74 -76.5049 75 -76.2624
76 -76.7819 77 -76.2818 78 -76.3924 79 -75.5043 80 -76.0924
81 -76.0876 82 -76.4484 83 -76.4989 84 -76.2293 85 -76.1572
86 -76.9014 87 -76.0512 88 -76.5025 89 -76.0413 90 -76.4577
91 -76.1706 92 -76.0255 93 -76.1821 94 -76.4045 95 -76.3392
96 -76.4908 97 -76.2519 98 -76.3601 99 -76.1708 100 -75.8675
101 -74.7585 102 -38.9373 103 -40.6747 104 -38.9738 105 -40.6304
106 -38.9504 107 -40.7196 108 -38.9799 109 -40.7022 110 -40.4577
111 -40.3216 112 -40.5301 113 -40.2529 114 -40.1397 115 -40.0285
116 -38.8398 117 -39.0318
E-fermi : -1.3605 XC(G=0): -6.1518 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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254 -3.1509 2.00000
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258 -3.0780 2.00000
259 -3.0530 2.00000
260 -3.0306 2.00000
261 -3.0114 2.00000
262 -2.9897 2.00000
263 -2.9743 2.00000
264 -2.9725 2.00000
265 -2.9533 2.00000
266 -2.9134 2.00000
267 -2.8626 2.00000
268 -2.8372 2.00000
269 -2.8115 2.00000
270 -2.7977 2.00000
271 -2.7314 2.00000
272 -2.6925 2.00000
273 -2.6673 2.00000
274 -2.6570 2.00000
275 -2.5690 2.00000
276 -2.5081 2.00000
277 -2.4810 2.00000
278 -2.4320 2.00000
279 -2.2276 2.00000
280 -1.5290 2.00035
281 2.5016 -0.00000
282 3.1216 -0.00000
283 3.4651 -0.00000
284 3.7499 -0.00000
285 4.3755 0.00000
286 4.4486 0.00000
287 4.4791 0.00000
288 4.5210 0.00000
289 4.6100 0.00000
290 4.7083 0.00000
291 4.7864 0.00000
292 4.8780 0.00000
293 5.1597 0.00000
294 5.1987 0.00000
295 5.2350 0.00000
296 5.2968 0.00000
297 5.3562 0.00000
298 5.3737 0.00000
299 5.4024 0.00000
300 5.4678 0.00000
301 5.5721 0.00000
302 5.6452 0.00000
303 5.6911 0.00000
304 5.7772 0.00000
305 5.8036 0.00000
306 5.8668 0.00000
307 5.9301 0.00000
308 5.9954 0.00000
309 6.0460 0.00000
310 6.0802 0.00000
311 6.1858 0.00000
312 6.2218 0.00000
313 6.2461 0.00000
314 6.2509 0.00000
315 6.2921 0.00000
316 6.3386 0.00000
317 6.3657 0.00000
318 6.3920 0.00000
319 6.4003 0.00000
320 6.4149 0.00000
321 6.5353 0.00000
322 6.5472 0.00000
323 6.5619 0.00000
324 6.6046 0.00000
325 6.6417 0.00000
326 6.6499 0.00000
327 6.6869 0.00000
328 6.7279 0.00000
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331 6.8148 0.00000
332 6.8270 0.00000
333 6.8650 0.00000
334 6.8750 0.00000
335 6.8926 0.00000
336 6.9346 0.00000
337 6.9468 0.00000
338 6.9801 0.00000
339 7.0206 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9140 2.00000
3 -21.7856 2.00000
4 -21.6854 2.00000
5 -21.5807 2.00000
6 -21.5684 2.00000
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333 6.8953 0.00000
334 6.9277 0.00000
335 6.9442 0.00000
336 6.9563 0.00000
337 6.9746 0.00000
338 7.0043 0.00000
339 7.0354 0.00000
--------------------------------------------------------------------------------------------------------
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
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26.805 37.410 -0.003 -0.001 -0.001 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.001 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.003 -0.005 7.988 -0.000 0.000 14.907 -0.001 0.000
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-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.015 0.077 -0.082 -0.007 -0.034
-7.078 3.882 -0.118 -0.009 -0.043 0.047 0.004 0.020
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0.015 -0.009 0.059 6.441 0.022 -0.015 -2.147 -0.009
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-0.034 0.020 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 57530.05730 57507.39002-69139.94029 -73.01058 360.15562 -121.72383
Hartree 67477.46759 67210.13403-56850.58483 8.52267 421.27609 -97.02901
E(xc) -2610.02825 -2608.52915 -2609.91818 0.61652 -0.23003 -0.20497
Local ************************118087.41543 71.20813 -806.03301 194.09608
n-local -799.50319 -795.33737 -783.95204 -11.40264 -5.39904 0.64513
augment 335.47255 332.10410 330.05715 0.93129 2.12853 1.40731
Kinetic 10525.02228 10473.57773 10437.83865 13.46678 32.90847 16.65065
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.4380311 -26.6672626 -45.4869055 10.3321825 4.8066410 -6.1586201
in kB -16.8810459 -19.2068729 -32.7615632 7.4416680 3.4619430 -4.4356946
external PRESSURE = -22.9498273 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
-----------------------------------------------------------------------------------------------
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0.854E+02 -.150E+03 -.703E+03 -.988E+02 0.172E+03 0.675E+03 0.140E+02 -.226E+02 0.282E+02 0.434E-04 0.279E-03 0.979E-03
-.402E+02 0.562E+01 -.906E+03 0.175E+02 -.142E+02 0.926E+03 0.215E+02 0.922E+01 -.206E+02 -.192E-03 0.126E-03 0.657E-03
0.987E+02 -.104E+03 -.731E+03 -.121E+03 0.118E+03 0.760E+03 0.217E+02 -.131E+02 -.270E+02 -.559E-03 0.333E-03 0.683E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 -.325E-05 -.550E-04 -.113E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.201E-05 -.315E-04 -.613E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.415E-05 -.166E-04 0.166E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.706E-05 0.535E-04 -.107E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.118E-04 -.540E-04 0.793E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.144E-04 -.421E-04 -.263E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.299E-04 -.317E-04 0.393E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.102E-04 0.588E-04 -.568E-04
-.327E+02 0.389E+02 -.271E+02 0.385E+02 -.420E+02 0.225E+02 -.571E+01 0.307E+01 0.448E+01 -.704E-06 -.290E-04 0.285E-04
0.457E+02 0.543E+02 -.960E+02 -.515E+02 -.588E+02 0.927E+02 0.578E+01 0.461E+01 0.336E+01 0.534E-05 -.486E-04 0.592E-04
0.478E+02 -.757E+02 -.146E+03 -.528E+02 0.823E+02 0.145E+03 0.500E+01 -.662E+01 0.532E+00 -.369E-04 -.389E-04 0.977E-04
-.255E+02 0.751E+02 -.162E+03 0.280E+02 -.829E+02 0.163E+03 -.247E+01 0.780E+01 -.464E+00 0.214E-04 0.502E-05 0.176E-03
0.281E+02 -.362E+01 -.200E+03 -.319E+02 0.121E+01 0.207E+03 0.391E+01 0.249E+01 -.662E+01 0.628E-05 0.292E-04 0.214E-03
-.867E+02 -.100E+02 -.158E+03 0.929E+02 0.112E+02 0.159E+03 -.738E+01 -.982E+00 -.163E+01 0.122E-04 0.319E-04 0.717E-04
-.492E+02 0.228E+02 -.144E+03 0.544E+02 -.258E+02 0.145E+03 -.604E+01 0.351E+01 -.282E+01 -.633E-04 0.212E-04 0.636E-04
0.442E+02 -.406E+02 -.693E+02 -.457E+02 0.414E+02 0.622E+02 0.288E+01 -.157E+01 0.739E+01 -.555E-04 0.511E-04 0.140E-03
-----------------------------------------------------------------------------------------------
-.129E+03 -.454E+02 0.870E+02 0.711E-13 -.377E-12 -.137E-11 0.129E+03 0.454E+02 -.870E+02 -.590E-03 0.583E-03 0.223E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.003233 0.067022 0.070615
3.63426 1.19171 7.19257 -0.077512 -0.053738 -0.069871
2.95242 0.85977 14.26502 -0.101895 -0.052762 -0.136045
0.97123 3.85722 3.50329 -0.013220 -0.029050 -0.016788
0.90298 3.70573 10.83359 -0.189147 0.491767 -0.649645
3.41744 3.59745 5.35298 -0.004372 0.009103 -0.073301
3.35229 3.37144 12.56089 0.110710 0.096748 0.131522
1.24822 6.13428 8.94548 -0.107468 -0.231211 0.227222
3.69168 6.06675 7.18110 -0.032012 0.006569 0.042466
3.20296 5.75996 14.47330 0.340877 -0.138371 0.064083
1.09875 8.71490 3.43082 -0.004371 -0.009937 -0.031635
0.85291 8.51974 10.85694 0.244145 -0.134721 -0.098973
3.49687 8.47842 5.34982 -0.013014 -0.033490 -0.078166
3.35852 8.18191 12.62724 0.140311 -0.268412 0.066474
6.08082 1.67149 9.05690 0.024635 -0.044063 -0.210310
8.46497 0.94761 7.21716 0.073552 -0.025263 -0.102140
7.93201 1.18144 14.44903 0.102866 0.021929 -0.071208
5.80672 3.57953 3.47663 0.043735 -0.017811 -0.005371
5.83939 4.12208 10.79654 -0.256576 0.859520 -0.186757
8.24510 3.37049 5.37307 0.016601 0.057598 -0.075750
8.16261 3.43624 12.55394 -0.026151 0.026817 -0.005200
6.15272 6.59847 9.01979 -0.059916 -0.084601 0.124372
8.52731 5.87548 7.14392 0.059008 0.016892 0.029004
7.97694 6.39666 15.24614 -0.242494 -0.177988 -0.085783
5.87792 8.45681 3.45466 0.041559 -0.005025 0.004694
5.74215 8.99612 10.84903 0.365290 -0.645923 0.565280
8.34349 8.26946 5.30158 -0.001362 0.010696 -0.098454
8.19057 8.33548 12.75793 0.037191 -0.020670 0.015603
9.40435 3.76556 15.24856 -0.081926 0.045730 0.042299
5.29460 2.08521 15.20149 0.034451 0.516890 0.288488
5.52441 4.98218 16.34964 2.097049 -0.366499 0.307749
0.68906 0.15158 2.41805 -0.010925 -0.016577 0.017224
0.78567 0.28331 10.26951 -0.109501 0.010540 -0.071645
2.92915 2.34931 6.28508 0.004661 0.010030 0.030921
2.92887 1.81819 12.93502 -0.015815 -0.086276 0.006663
1.49618 2.62137 2.51760 0.005199 0.037886 0.007651
1.51343 2.69829 9.71899 -0.018018 -0.159819 -0.071516
4.06631 4.77389 6.27283 0.019988 -0.072283 -0.012795
3.48792 4.25950 13.93380 0.005337 -0.033538 0.064652
4.52441 3.01355 4.30959 0.033616 -0.021169 0.008257
4.36128 3.65678 11.25752 -0.540549 -0.688322 1.218919
2.16173 4.24702 4.55125 -0.042716 0.021540 0.014953
1.92443 3.96507 12.02865 0.023180 0.016496 0.007707
2.59657 0.68791 8.34404 0.027707 -0.004460 -0.018348
1.48029 0.68393 14.93810 -0.089078 -0.033202 -0.021449
0.12807 1.41329 7.87155 -0.036291 0.028269 -0.029522
8.74003 2.23780 15.42434 0.004553 0.015283 -0.002441
0.48642 5.07362 2.56712 -0.004916 -0.014697 0.020144
0.68239 5.13945 10.10047 -0.271354 0.170318 -0.472303
2.99592 7.23511 6.28094 -0.015667 0.050760 -0.010406
3.68266 6.69552 13.20426 0.066507 0.143703 0.325413
1.60715 7.43449 2.49554 0.004599 0.000627 0.017590
1.39514 7.58721 9.65202 -0.022191 0.135030 0.053086
4.10124 9.67208 6.28252 0.019255 -0.028406 0.020029
3.66589 9.20300 13.85361 0.004928 0.030484 0.023106
4.63566 7.89038 4.34491 0.014711 0.003385 0.027660
4.27747 8.48321 11.32740 0.155118 0.029052 -0.116015
2.26703 9.11407 4.49902 -0.019523 0.024943 0.028573
1.81174 8.41779 12.17172 0.026706 -0.018467 0.020864
2.69151 5.62938 8.39388 0.063153 0.022444 -0.070548
0.27148 6.26216 7.65740 -0.010764 0.065403 -0.078002
8.98105 5.23166 15.91336 0.190222 -0.065940 0.084507
5.42859 9.62889 2.44543 0.010111 -0.012270 0.009898
5.59987 0.78541 10.34024 0.067767 -0.048814 0.239619
7.95691 1.90265 6.00586 -0.028178 0.026778 0.035614
7.64498 1.95366 13.02689 0.024830 -0.052359 0.033768
6.33020 2.31104 2.53359 -0.015041 0.024595 0.006370
6.41125 3.16724 9.60722 0.078945 -0.057106 0.187758
8.55761 4.33848 6.64003 -0.013019 -0.088801 -0.036382
8.98723 4.16676 13.72414 0.089857 0.019241 0.011860
9.49345 3.21236 4.35201 0.052524 -0.030511 -0.002225
9.21417 3.18482 11.40914 1.086587 -0.329496 -1.754400
6.97112 3.95283 4.55476 -0.045773 0.014494 0.010030
6.86994 4.24357 12.05298 0.033827 -0.015296 -0.036487
7.38561 0.95345 8.42688 -0.090542 0.025469 0.077333
6.51028 0.95574 15.24607 0.015854 -0.197560 -0.027299
4.94423 1.81539 7.91366 0.072730 0.015907 0.084002
3.83133 1.46899 15.51028 -0.090342 -0.163297 -0.010473
5.39188 4.76836 2.47371 -0.008699 -0.001231 -0.012620
5.71996 5.64559 10.25988 -0.193287 0.060800 -0.342669
8.04192 6.78240 5.88734 -0.033915 0.042451 0.000257
8.15427 6.99563 13.71008 0.224286 0.093419 -0.097530
6.37031 7.17392 2.51569 0.011378 0.017460 0.010475
6.31022 8.09821 9.62411 -0.016370 0.123086 -0.051920
8.65981 9.20799 6.59356 0.010885 -0.026426 0.016686
8.63930 9.52710 13.90671 0.010918 0.082324 0.016561
9.59077 8.13619 4.28109 0.064604 -0.026635 0.015014
9.11864 8.07752 11.38299 -0.743578 0.389985 1.670787
7.07350 8.86620 4.48648 -0.055219 0.039340 -0.004635
6.74617 8.83093 12.16280 0.004018 0.010704 -0.029297
7.55532 6.06459 8.42570 -0.018484 -0.007545 -0.009107
6.53990 5.64725 15.21546 -0.724903 -0.336293 0.241237
5.06044 6.64361 7.82687 0.004516 0.021577 -0.049818
4.10505 5.76580 15.91843 -0.009356 -0.433201 -0.253973
5.53817 3.32012 16.22308 -0.382169 0.627098 -0.329720
5.27061 2.59788 13.63441 -0.076057 -0.077978 -0.089156
8.07014 7.58233 16.36392 0.103817 0.105596 0.099273
1.18026 3.57075 15.78391 0.013099 0.043933 -0.031461
1.65443 6.27667 14.70580 0.637584 -0.197551 0.589239
6.34868 5.01182 17.87819 -1.145395 0.650066 -0.762610
3.84110 6.52982 18.46191 -0.498205 0.363241 1.872858
0.99677 1.09538 2.51430 0.002724 -0.016033 -0.012776
1.93781 2.90544 1.70088 0.006973 -0.015651 -0.003419
0.92650 5.96792 2.56807 0.009169 0.010040 -0.010164
2.03831 7.68318 1.66149 -0.000293 -0.014979 0.006023
5.76374 0.82128 2.53251 0.003247 -0.014640 -0.027531
6.70644 2.57656 1.67841 0.000217 -0.011939 0.002685
5.76637 5.69054 2.53888 0.013506 0.017542 -0.010195
6.75992 7.42664 1.66255 0.004359 -0.018970 0.005613
5.99178 2.20396 13.09827 0.074017 -0.024119 -0.116217
0.79846 0.12908 14.50957 -0.006592 0.018446 0.015502
7.47626 8.34512 16.27130 0.001958 0.017165 0.009082
1.45438 2.63286 15.82483 0.034970 -0.061191 0.010158
1.20139 5.95983 15.51543 0.058949 0.076349 -0.112608
7.31743 5.15170 18.05350 -1.164715 0.126638 -0.784607
4.66102 6.05032 18.76794 -0.808264 0.568712 -1.634661
3.54229 6.69272 17.54354 1.354257 -0.813341 0.358860
-----------------------------------------------------------------------------------
total drift: 0.099637 0.044553 0.029381
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.8773684260 eV
energy without entropy= -845.8889643156 energy(sigma->0) = -845.88123372
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.987 0.503 2.122
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.473 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.938 0.462 2.017
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.623 0.985 0.515 2.124
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.033 0.559 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.951 0.476 2.048
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 0.899 0.439 1.939
29 0.623 0.957 0.475 2.054
30 0.630 0.983 0.499 2.112
31 0.601 0.876 0.411 1.888
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 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 4.234
39 1.236 3.000 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.233 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.236 2.980 0.006 4.222
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 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.953 0.006 4.199
63 1.240 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 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.959 0.007 4.206
77 1.231 3.005 0.005 4.241
78 1.245 2.973 0.008 4.225
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 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 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.238 2.980 0.006 4.225
93 1.231 3.007 0.005 4.242
94 1.237 2.940 0.005 4.182
95 1.235 2.975 0.005 4.215
96 1.245 2.985 0.011 4.241
97 1.243 2.958 0.011 4.212
98 1.245 2.958 0.011 4.215
99 1.247 2.943 0.011 4.201
100 1.231 2.928 0.008 4.167
101 1.227 2.960 0.011 4.198
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 0.155
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.149 0.006 0.000 0.155
114 0.149 0.006 0.000 0.155
115 0.143 0.005 0.000 0.148
116 0.142 0.005 0.000 0.148
117 0.147 0.006 0.000 0.154
--------------------------------------------------
tot 108.06 239.15 16.03 363.24
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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): 1050.014
User time (sec): 854.251
System time (sec): 195.763
Elapsed time (sec): 1050.770
Maximum memory used (kb): 943164.
Average memory used (kb): N/A
Minor page faults: 296850
Major page faults: 0
Voluntary context switches: 22686