./iterations/neb0_image03_iter54_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 14:17:47
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 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.346 0.536- 39 1.64 43 1.64 35 1.65 41 1.67
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 0.336 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 57 1.62 55 1.62 51 1.62 59 1.64
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.123 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 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.821 0.656 0.650- 92 1.63 97 1.63 82 1.65 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.575 0.507 0.695- 95 1.63 92 1.63 100 1.65 94 1.65
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.300 0.186 0.552- 3 1.64 7 1.65
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.360 0.435 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.149 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 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 0.388 0.689 0.567- 14 1.62 10 1.64
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- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.859 0.519- 14 1.64 12 1.64
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.538 0.680- 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 0.923 0.429 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.662- 30 1.62 3 1.64
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.843 0.719 0.585- 28 1.64 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.979 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.676 0.574 0.646- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.585 0.679- 31 1.65 10 1.66
95 0.565 0.341 0.691- 30 1.61 31 1.63
96 0.541 0.264 0.581- 110 0.98 30 1.65
97 0.829 0.777 0.698- 112 0.97 24 1.63
98 0.122 0.365 0.673- 113 0.98 29 1.62
99 0.184 0.648 0.634- 114 0.97 10 1.63
100 0.638 0.531 0.759- 115 0.98 31 1.65
101 0.402 0.662 0.792- 117 0.98 116 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 0.616 0.225 0.558- 96 0.98
111 0.079 0.013 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.150 0.269 0.675- 98 0.98
114 0.128 0.610 0.664- 99 0.97
115 0.737 0.536 0.762- 100 0.98
116 0.492 0.619 0.799- 101 0.99
117 0.396 0.661 0.750- 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
0.301037180 0.086943900 0.608182250
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344862710 0.345666520 0.536274390
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336398170 0.589137700 0.619446990
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346897040 0.836565330 0.539497480
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813715050 0.122546110 0.616887210
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838075180 0.353681920 0.535874710
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.821005820 0.656408170 0.649956510
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841469650 0.857046320 0.544546170
0.966194060 0.387220480 0.650789010
0.541622430 0.212807740 0.648189360
0.574909380 0.507264780 0.694546730
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300441180 0.186103240 0.551724810
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359581080 0.435259550 0.595069420
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197949920 0.407048920 0.513541340
0.266469850 0.070596270 0.356161400
0.149331280 0.071262080 0.636715590
0.013143400 0.145037230 0.335993460
0.895330650 0.231654620 0.658777370
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387576700 0.688969030 0.566989890
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375599710 0.944143370 0.591099180
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187565380 0.858890040 0.519296810
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925104740 0.538157540 0.679526700
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785220970 0.201428530 0.556114200
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.923177830 0.428820640 0.585758410
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705409840 0.435942970 0.514328460
0.757940430 0.097847130 0.359697430
0.667502410 0.097590560 0.650548750
0.507396410 0.186302410 0.337791170
0.392380160 0.147587790 0.661540300
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.842932450 0.719458100 0.585033900
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886862310 0.979355830 0.593697600
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692784660 0.906726940 0.519157100
0.775356140 0.622372230 0.359647080
0.675757750 0.574171760 0.646397470
0.519321740 0.681792840 0.334086530
0.428627400 0.584784790 0.679244950
0.565324250 0.340564670 0.690629380
0.540622970 0.264299450 0.581080990
0.828566180 0.776986600 0.698326940
0.122402260 0.365274180 0.672796300
0.183814300 0.648222010 0.633546020
0.637605250 0.530529440 0.759307320
0.402163220 0.662214110 0.791557260
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
0.616080550 0.225494630 0.558358560
0.079289470 0.013471450 0.618996640
0.769129710 0.856581780 0.694937470
0.149587390 0.268583010 0.674844960
0.127563220 0.610372680 0.664098380
0.737459580 0.535677110 0.762150910
0.492299400 0.619272730 0.799228650
0.395853040 0.660814470 0.749625240
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
0.30103718 0.08694390 0.60818225
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34486271 0.34566652 0.53627439
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33639817 0.58913770 0.61944699
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34689704 0.83656533 0.53949748
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81371505 0.12254611 0.61688721
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83807518 0.35368192 0.53587471
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82100582 0.65640817 0.64995651
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84146965 0.85704632 0.54454617
0.96619406 0.38722048 0.65078901
0.54162243 0.21280774 0.64818936
0.57490938 0.50726478 0.69454673
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30044118 0.18610324 0.55172481
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35958108 0.43525955 0.59506942
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19794992 0.40704892 0.51354134
0.26646985 0.07059627 0.35616140
0.14933128 0.07126208 0.63671559
0.01314340 0.14503723 0.33599346
0.89533065 0.23165462 0.65877737
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38757670 0.68896903 0.56698989
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37559971 0.94414337 0.59109918
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18756538 0.85889004 0.51929681
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92510474 0.53815754 0.67952670
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78522097 0.20142853 0.55611420
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92317783 0.42882064 0.58575841
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70540984 0.43594297 0.51432846
0.75794043 0.09784713 0.35969743
0.66750241 0.09759056 0.65054875
0.50739641 0.18630241 0.33779117
0.39238016 0.14758779 0.66154030
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84293245 0.71945810 0.58503390
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88686231 0.97935583 0.59369760
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69278466 0.90672694 0.51915710
0.77535614 0.62237223 0.35964708
0.67575775 0.57417176 0.64639747
0.51932174 0.68179284 0.33408653
0.42862740 0.58478479 0.67924495
0.56532425 0.34056467 0.69062938
0.54062297 0.26429945 0.58108099
0.82856618 0.77698660 0.69832694
0.12240226 0.36527418 0.67279630
0.18381430 0.64822201 0.63354602
0.63760525 0.53052944 0.75930732
0.40216322 0.66221411 0.79155726
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
0.61608055 0.22549463 0.55835856
0.07928947 0.01347145 0.61899664
0.76912971 0.85658178 0.69493747
0.14958739 0.26858301 0.67484496
0.12756322 0.61037268 0.66409838
0.73745958 0.53567711 0.76215091
0.49229940 0.61927273 0.79922865
0.39585304 0.66081447 0.74962524
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93340261 0.84720918 14.24829913
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.36045260 3.36828518 12.56366480
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27797142 5.74074627 14.51220586
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.38027576 8.15176028 12.63917432
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92909984 1.19412851 14.45223615
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16647274 3.44638981 12.55430123
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.00014343 6.39625126 15.22697313
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19954954 8.35133360 12.75745342
9.41490410 3.77320027 15.24647667
5.27774228 2.07366672 15.18557291
5.60210097 4.94295034 16.27161854
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92759500 1.81344952 12.92563230
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50387311 4.24130834 13.94109595
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92888736 3.96641493 12.03108218
2.59656749 0.68791265 8.34403531
1.45513178 0.69440051 14.91676909
0.12807350 1.41328918 7.87154726
8.72438836 2.25731675 15.43362542
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77667139 6.71353470 13.28325771
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.65996377 9.20003512 13.84808244
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82769708 8.36929939 12.16591949
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01451662 5.24397928 15.91973408
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65144440 1.96278405 13.02846552
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.99574019 4.17856554 13.72296059
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87373921 4.24796780 12.04952258
7.38561409 0.95345375 8.42687629
6.50435708 0.95095365 15.24084794
4.94423299 1.81539030 7.91366344
3.82347784 1.43814265 15.49835446
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.21380353 7.01062995 13.70598700
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64187014 9.54315660 13.90895739
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75071542 8.83543746 12.16264641
7.55531834 6.06459417 8.42569670
6.58479976 5.59491336 15.14359308
5.06043722 6.64360761 7.82687232
4.17668255 5.69833012 15.91313333
5.50870040 3.31857113 16.17984411
5.26800322 2.57541842 13.61337949
8.07381400 7.57120607 16.36018009
1.19272679 3.55934850 15.76205642
1.79114536 6.31648270 14.84251342
6.21302959 5.16964863 17.78880891
3.91880711 6.45282620 18.54435019
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
6.00328602 2.19729183 13.08104567
0.77262197 0.13127012 14.50165520
7.49464602 8.34680697 16.28077267
1.45762740 2.61715880 15.81005177
1.24301684 5.94766671 15.55828434
7.18604213 5.21980918 17.85542763
4.79712289 6.03439165 18.72407306
3.85731869 6.43918766 17.56198024
--------------------------------------------------------------------------------------------------------
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 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. 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 1350
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) : 0.4235743E+04 (-0.2386668E+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 = 46083.32183472
-Hartree energ DENC = -76187.72801244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11685462
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01755922
eigenvalues EBANDS = -1933.04548840
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.74266413 eV
energy without entropy = 4235.72510491 energy(sigma->0) = 4235.73681106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4665853E+04 (-0.4566252E+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 = 46083.32183472
-Hartree energ DENC = -76187.72801244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11685462
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02422812
eigenvalues EBANDS = -6598.90466773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.10984630 eV
energy without entropy = -430.13407442 energy(sigma->0) = -430.11792234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129360E+03 (-0.5107241E+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 = 46083.32183472
-Hartree energ DENC = -76187.72801244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11685462
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01169185
eigenvalues EBANDS = -7111.82808274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.04579758 eV
energy without entropy = -943.05748943 energy(sigma->0) = -943.04969486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1224168E+02 (-0.1219654E+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 = 46083.32183472
-Hartree energ DENC = -76187.72801244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11685462
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01167081
eigenvalues EBANDS = -7124.06973718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.28747305 eV
energy without entropy = -955.29914387 energy(sigma->0) = -955.29136332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3969706E+00 (-0.3964542E+00)
number of electron 559.9999849 magnetization
augmentation part 51.8865794 magnetization
Broyden mixing:
rms(total) = 0.81253E+01 rms(broyden)= 0.81196E+01
rms(prec ) = 0.84367E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.32183472
-Hartree energ DENC = -76187.72801244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11685462
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01166747
eigenvalues EBANDS = -7124.46670445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.68444367 eV
energy without entropy = -955.69611114 energy(sigma->0) = -955.68833282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080322E+03 (-0.4703913E+02)
number of electron 559.9999879 magnetization
augmentation part 42.2482975 magnetization
Broyden mixing:
rms(total) = 0.37637E+01 rms(broyden)= 0.37614E+01
rms(prec ) = 0.37964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.32183472
-Hartree energ DENC = -77489.39675992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.03264953
PAW double counting = 45919.98396127 -45523.35189417
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5774.97083805
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.65227980 eV
energy without entropy = -847.66387563 energy(sigma->0) = -847.65614508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4604192E+00 (-0.1445725E+01)
number of electron 559.9999881 magnetization
augmentation part 41.5674037 magnetization
Broyden mixing:
rms(total) = 0.14611E+01 rms(broyden)= 0.14609E+01
rms(prec ) = 0.14890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.2788 1.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.32183472
-Hartree energ DENC = -77695.72896103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.18885300
PAW double counting = 65604.25471757 -65207.30081938
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.65625234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19186062 eV
energy without entropy = -847.20345648 energy(sigma->0) = -847.19572590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3337105E+00 (-0.9644800E-01)
number of electron 559.9999881 magnetization
augmentation part 41.7807969 magnetization
Broyden mixing:
rms(total) = 0.59328E+00 rms(broyden)= 0.59327E+00
rms(prec ) = 0.61051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5562
1.0860 1.0860 2.4965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.32183472
-Hartree energ DENC = -77790.58162925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.14042202
PAW double counting = 75641.84471760 -75244.94892446
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.36333763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85815014 eV
energy without entropy = -846.86974600 energy(sigma->0) = -846.86201543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4490590E-01 (-0.4074460E-01)
number of electron 559.9999881 magnetization
augmentation part 41.7064399 magnetization
Broyden mixing:
rms(total) = 0.85493E-01 rms(broyden)= 0.85446E-01
rms(prec ) = 0.96041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
2.5221 1.0368 1.0368 1.3980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.32183472
-Hartree energ DENC = -77912.24071669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02302922
PAW double counting = 83472.02682911 -83075.70763189
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5371.96535557
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81324424 eV
energy without entropy = -846.82484010 energy(sigma->0) = -846.81710953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6900036E-02 (-0.7469683E-02)
number of electron 559.9999881 magnetization
augmentation part 41.6628378 magnetization
Broyden mixing:
rms(total) = 0.60254E-01 rms(broyden)= 0.60224E-01
rms(prec ) = 0.68318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3760
2.5538 1.6327 1.0237 1.0237 0.6462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.32183472
-Hartree energ DENC = -77934.91978595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59112396
PAW double counting = 83063.83829895 -82667.48485984
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5349.89552297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82014428 eV
energy without entropy = -846.83174014 energy(sigma->0) = -846.82400956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5356161E-04 (-0.6689631E-03)
number of electron 559.9999881 magnetization
augmentation part 41.6763702 magnetization
Broyden mixing:
rms(total) = 0.34844E-01 rms(broyden)= 0.34841E-01
rms(prec ) = 0.43497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.5068 2.2220 1.0348 1.0348 1.0111 1.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.32183472
-Hartree energ DENC = -77944.76224788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68697129
PAW double counting = 82858.82360606 -82462.39117063
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5340.22785113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82009071 eV
energy without entropy = -846.83168658 energy(sigma->0) = -846.82395600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1406939E-02 (-0.7097457E-03)
number of electron 559.9999881 magnetization
augmentation part 41.6764855 magnetization
Broyden mixing:
rms(total) = 0.11974E-01 rms(broyden)= 0.11962E-01
rms(prec ) = 0.21022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4974
2.9337 2.5230 1.1425 1.1425 0.9049 0.9176 0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.32183472
-Hartree energ DENC = -77961.21170954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83056288
PAW double counting = 82527.79230627 -82131.29362754
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5323.98963130
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82149765 eV
energy without entropy = -846.83309352 energy(sigma->0) = -846.82536294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.3637644E-02 (-0.4546055E-03)
number of electron 559.9999881 magnetization
augmentation part 41.6817094 magnetization
Broyden mixing:
rms(total) = 0.13655E-01 rms(broyden)= 0.13649E-01
rms(prec ) = 0.17755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4984
3.1231 2.5424 1.1179 1.1179 1.1472 1.1472 0.8957 0.8957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.32183472
-Hartree energ DENC = -77973.35178694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89838458
PAW double counting = 82421.41141680 -82024.86233372
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5311.97141758
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82513530 eV
energy without entropy = -846.83673116 energy(sigma->0) = -846.82900059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4334210E-02 (-0.2990320E-03)
number of electron 559.9999881 magnetization
augmentation part 41.6817368 magnetization
Broyden mixing:
rms(total) = 0.96434E-02 rms(broyden)= 0.96352E-02
rms(prec ) = 0.12456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5693
3.4006 2.4844 2.0152 1.1247 1.1247 0.9090 1.0411 1.0119 1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.32183472
-Hartree energ DENC = -77980.37637647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92220088
PAW double counting = 82467.50527381 -82070.95364388
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5304.97752543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82946951 eV
energy without entropy = -846.84106537 energy(sigma->0) = -846.83333480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4660387E-02 (-0.1093948E-03)
number of electron 559.9999881 magnetization
augmentation part 41.6791342 magnetization
Broyden mixing:
rms(total) = 0.33949E-02 rms(broyden)= 0.33888E-02
rms(prec ) = 0.54949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6991
4.7496 2.7435 2.5035 1.0919 1.0919 1.0671 1.0671 0.9106 0.9106 0.8556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.32183472
-Hartree energ DENC = -77987.96602555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95630269
PAW double counting = 82559.21254644 -82162.66996461
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5297.41759044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83412990 eV
energy without entropy = -846.84572576 energy(sigma->0) = -846.83799518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2620800E-02 (-0.4756958E-04)
number of electron 559.9999881 magnetization
augmentation part 41.6780505 magnetization
Broyden mixing:
rms(total) = 0.38305E-02 rms(broyden)= 0.38291E-02
rms(prec ) = 0.45028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
5.3109 2.8338 2.4714 1.0446 1.0446 1.2320 1.0068 1.0068 1.1146 0.8585
0.9367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.32183472
-Hartree energ DENC = -77992.63553740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96244144
PAW double counting = 82587.24642674 -82190.70787114
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5292.75281191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83675069 eV
energy without entropy = -846.84834656 energy(sigma->0) = -846.84061598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1067683E-02 (-0.2299687E-04)
number of electron 559.9999881 magnetization
augmentation part 41.6780275 magnetization
Broyden mixing:
rms(total) = 0.26112E-02 rms(broyden)= 0.26093E-02
rms(prec ) = 0.30821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6888
5.5700 2.8141 2.4629 1.3459 1.0210 1.0210 1.1436 1.1436 1.0449 1.0449
0.8269 0.8269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.32183472
-Hartree energ DENC = -77993.76252678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95684451
PAW double counting = 82570.41457581 -82173.87697796
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5291.62033554
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83781838 eV
energy without entropy = -846.84941424 energy(sigma->0) = -846.84168367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.6518913E-03 (-0.3231751E-05)
number of electron 559.9999881 magnetization
augmentation part 41.6783659 magnetization
Broyden mixing:
rms(total) = 0.14398E-02 rms(broyden)= 0.14395E-02
rms(prec ) = 0.18372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8373
6.6777 3.1098 2.4805 2.4805 0.9681 0.9681 1.1740 1.1740 0.8658 0.9835
0.9835 1.0100 1.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.32183472
-Hartree energ DENC = -77994.40154449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95370959
PAW double counting = 82559.75531587 -82163.21788199
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.97867082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83847027 eV
energy without entropy = -846.85006613 energy(sigma->0) = -846.84233556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.6113152E-03 (-0.4099528E-05)
number of electron 559.9999881 magnetization
augmentation part 41.6787065 magnetization
Broyden mixing:
rms(total) = 0.72008E-03 rms(broyden)= 0.71933E-03
rms(prec ) = 0.89123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8420
7.0223 3.3854 2.5844 2.4766 0.9867 0.9867 1.1871 1.1871 1.0241 1.0241
1.0984 1.0984 0.8633 0.8633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.32183472
-Hartree energ DENC = -77995.17065309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95065321
PAW double counting = 82552.28782826 -82155.75121203
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.20629952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83908158 eV
energy without entropy = -846.85067745 energy(sigma->0) = -846.84294687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1165006E-03 (-0.3330571E-05)
number of electron 559.9999881 magnetization
augmentation part 41.6784902 magnetization
Broyden mixing:
rms(total) = 0.65216E-03 rms(broyden)= 0.65097E-03
rms(prec ) = 0.73728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8091
7.2971 3.5675 2.7898 2.4820 1.2209 1.2209 0.9810 0.9810 1.2039 1.0637
0.9316 0.9316 0.9288 0.8625 0.6742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.32183472
-Hartree energ DENC = -77995.37107090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95320122
PAW double counting = 82553.93847331 -82157.40197233
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.00843096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83919808 eV
energy without entropy = -846.85079395 energy(sigma->0) = -846.84306337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4349759E-04 (-0.3421735E-06)
number of electron 559.9999881 magnetization
augmentation part 41.6786015 magnetization
Broyden mixing:
rms(total) = 0.57608E-03 rms(broyden)= 0.57604E-03
rms(prec ) = 0.62620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8169
7.3800 3.7677 2.8091 2.4520 1.7027 0.9704 0.9704 1.1930 1.1930 0.9743
0.9743 1.0505 1.0505 0.8541 0.8641 0.8641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.32183472
-Hartree energ DENC = -77995.43814965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95330054
PAW double counting = 82552.90718848 -82156.36965247
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.94253006
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83924158 eV
energy without entropy = -846.85083745 energy(sigma->0) = -846.84310687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2242376E-04 (-0.2155629E-06)
number of electron 559.9999881 magnetization
augmentation part 41.6786366 magnetization
Broyden mixing:
rms(total) = 0.26837E-03 rms(broyden)= 0.26827E-03
rms(prec ) = 0.30469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8894
7.7435 4.6058 2.9343 2.4939 2.2524 0.9842 0.9842 1.1506 1.1506 0.9845
0.9845 1.1004 1.0256 1.0256 1.0024 0.8486 0.8486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.32183472
-Hartree energ DENC = -77995.49216804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95386310
PAW double counting = 82555.24922303 -82158.71107125
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.88971242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83926401 eV
energy without entropy = -846.85085987 energy(sigma->0) = -846.84312929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9795898E-05 (-0.1638997E-06)
number of electron 559.9999881 magnetization
augmentation part 41.6786366 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.32183472
-Hartree energ DENC = -77995.55868567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95474737
PAW double counting = 82556.01171580 -82159.47326966
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.82438322
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83927380 eV
energy without entropy = -846.85086967 energy(sigma->0) = -846.84313909
--------------------------------------------------------------------------------------------------------
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 -90.3502 2 -90.3239 3 -90.2546 4 -89.9577 5 -90.1166
6 -90.2344 7 -90.4513 8 -90.2095 9 -90.2641 10 -90.2844
11 -89.9298 12 -90.4863 13 -90.2214 14 -90.3951 15 -90.4877
16 -90.3061 17 -91.2428 18 -89.9715 19 -90.4397 20 -90.2060
21 -90.5202 22 -90.2741 23 -90.1942 24 -90.7319 25 -89.9502
26 -90.6203 27 -90.1995 28 -91.2481 29 -90.8563 30 -90.6386
31 -90.6284 32 -75.4407 33 -76.3766 34 -76.1705 35 -76.0432
36 -76.4539 37 -76.1646 38 -76.1615 39 -75.9658 40 -76.0693
41 -76.3010 42 -76.0786 43 -75.7638 44 -76.2264 45 -76.3617
46 -76.2293 47 -76.7961 48 -75.4692 49 -76.0197 50 -76.1204
51 -76.2050 52 -76.4210 53 -76.2234 54 -76.1779 55 -76.2236
56 -76.0569 57 -76.3739 58 -76.0582 59 -76.3783 60 -76.1474
61 -76.0963 62 -76.6067 63 -75.4698 64 -76.5443 65 -76.1521
66 -76.9854 67 -76.5061 68 -76.4672 69 -76.1361 70 -76.6744
71 -76.0804 72 -76.4191 73 -76.0651 74 -76.6001 75 -76.3023
76 -76.8283 77 -76.3173 78 -76.4036 79 -75.4945 80 -76.1486
81 -76.1056 82 -76.5952 83 -76.4880 84 -76.2790 85 -76.1798
86 -76.9992 87 -76.0557 88 -76.5794 89 -76.0470 90 -76.5437
91 -76.2071 92 -76.3579 93 -76.2154 94 -76.3959 95 -76.5973
96 -76.5606 97 -76.4122 98 -76.4073 99 -76.0624 100 -76.4176
101 -74.4019 102 -38.9282 103 -40.6604 104 -38.9637 105 -40.6133
106 -38.9418 107 -40.7082 108 -38.9694 109 -40.6870 110 -40.5020
111 -40.3639 112 -40.6571 113 -40.2727 114 -40.1300 115 -40.6158
116 -38.2921 117 -38.3912
E-fermi : -0.9922 XC(G=0): -6.1413 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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282 3.1287 -0.00000
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304 5.7392 0.00000
305 5.8498 0.00000
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307 5.9343 0.00000
308 6.0116 0.00000
309 6.0725 0.00000
310 6.1082 0.00000
311 6.1857 0.00000
312 6.2096 0.00000
313 6.2245 0.00000
314 6.2376 0.00000
315 6.3052 0.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.215 26.814 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.814 37.422 -0.003 -0.000 -0.002 -0.005 -0.000 -0.003
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-0.000 -0.000 -0.000 7.989 -0.000 -0.001 14.910 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.910
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.019 0.075 -0.081 -0.008 -0.033
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0.199 -0.117 5.978 0.059 -0.120 -1.968 -0.015 0.046
0.019 -0.013 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.022 5.976 0.046 -0.009 -1.964
-0.081 0.047 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.008 0.006 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57691.50753 57620.69444-69229.06866 -72.67818 432.05763 -180.54762
Hartree 67612.47493 67304.33546-56921.12899 -1.48907 465.70885 -116.39614
E(xc) -2611.00065 -2609.62103 -2611.13353 0.63414 -0.10965 -0.48229
Local ************************118244.24830 84.40683 -917.39119 262.20277
n-local -800.07291 -794.47427 -781.30614 -10.65667 -4.98274 0.89444
augment 335.20390 332.06038 329.90219 0.60314 1.75248 2.05399
Kinetic 10528.88376 10478.94222 10443.96924 7.38460 26.91500 29.06739
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9555071 -23.3283012 -40.9204054 8.2047947 3.9503778 -3.2074626
in kB -12.9323038 -16.8020138 -29.4725798 5.9094348 2.8452265 -2.3101481
external PRESSURE = -19.7356325 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
-----------------------------------------------------------------------------------------------
0.470E+01 0.112E+02 0.734E+02 -.421E+01 -.103E+02 -.734E+02 -.462E+00 -.762E+00 -.209E-01 -.480E-04 -.107E-03 -.268E-03
0.240E+01 0.782E+01 0.231E+03 -.256E+01 -.761E+01 -.231E+03 0.770E-01 -.262E+00 -.298E+00 0.111E-04 -.265E-04 0.191E-03
0.472E+02 0.568E+02 -.455E+03 -.468E+02 -.579E+02 0.455E+03 -.419E+00 0.112E+01 -.407E-01 0.874E-04 -.233E-03 0.420E-03
0.240E+01 -.909E+01 0.508E+03 -.273E+01 0.118E+02 -.510E+03 0.315E+00 -.271E+01 0.147E+01 -.449E-04 -.311E-04 0.161E-03
0.169E+02 -.973E+00 -.774E+02 -.141E+02 0.226E+01 0.779E+02 -.277E+01 -.754E+00 -.107E+01 -.738E-04 -.876E-05 -.416E-03
0.818E+01 0.276E+00 0.375E+03 -.800E+01 -.934E-01 -.376E+03 -.184E+00 -.171E+00 0.302E+00 -.213E-04 -.649E-04 0.465E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.217E-04 0.673E-04 -.220E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.393E-05 -.557E-04 -.306E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.208E-04 -.459E-04 -.737E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.233E-04 -.373E-04 -.351E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.231E-04 0.751E-04 -.151E-03
-.334E+02 0.381E+02 -.268E+02 0.391E+02 -.410E+02 0.223E+02 -.575E+01 0.291E+01 0.441E+01 0.385E-04 -.628E-04 -.211E-04
0.447E+02 0.551E+02 -.969E+02 -.505E+02 -.598E+02 0.936E+02 0.579E+01 0.469E+01 0.326E+01 -.162E-04 -.106E-03 0.377E-04
0.460E+02 -.769E+02 -.147E+03 -.509E+02 0.836E+02 0.146E+03 0.488E+01 -.673E+01 0.414E+00 -.102E-03 -.365E-04 0.146E-03
-.242E+02 0.749E+02 -.163E+03 0.266E+02 -.826E+02 0.164E+03 -.238E+01 0.776E+01 -.518E+00 0.451E-04 0.130E-04 0.262E-03
0.366E+02 0.919E+00 -.195E+03 -.412E+02 -.390E+01 0.201E+03 0.480E+01 0.296E+01 -.603E+01 0.751E-05 0.417E-04 0.307E-03
-.916E+02 -.380E+01 -.157E+03 0.995E+02 0.434E+01 0.157E+03 -.811E+01 -.448E+00 -.839E+00 -.646E-04 0.538E-04 0.185E-03
-.524E+02 0.161E+02 -.141E+03 0.587E+02 -.190E+02 0.142E+03 -.691E+01 0.327E+01 -.165E+01 -.138E-03 0.546E-04 0.157E-03
0.282E+02 -.281E+02 -.698E+02 -.290E+02 0.282E+02 0.624E+02 0.763E+00 -.116E-01 0.787E+01 -.826E-04 0.760E-04 0.320E-03
-----------------------------------------------------------------------------------------------
-.133E+03 -.312E+02 0.101E+03 0.870E-12 0.316E-12 -.284E-13 0.133E+03 0.313E+02 -.101E+03 -.638E-03 0.117E-02 0.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.031460 0.088711 0.024692
3.63426 1.19171 7.19257 -0.078692 -0.055954 -0.097646
2.93340 0.84721 14.24830 -0.035913 -0.002700 -0.033586
0.97123 3.85722 3.50329 -0.011276 -0.027324 -0.043718
0.90298 3.70573 10.83359 -0.018652 0.528230 -0.541240
3.41744 3.59745 5.35298 -0.004704 0.011196 -0.099660
3.36045 3.36829 12.56366 -0.070193 -0.024054 0.036500
1.24822 6.13428 8.94548 -0.101745 -0.190350 0.212963
3.69168 6.06675 7.18110 -0.039177 0.005548 0.019290
3.27797 5.74075 14.51221 0.060111 -0.020786 -0.008721
1.09875 8.71490 3.43082 -0.001844 -0.012293 -0.058764
0.85291 8.51974 10.85694 0.506848 -0.313354 0.024186
3.49687 8.47842 5.34982 -0.014047 -0.035383 -0.104084
3.38028 8.15176 12.63917 -0.042856 0.011297 0.032793
6.08082 1.67149 9.05690 0.020398 -0.051958 -0.238399
8.46497 0.94761 7.21716 0.067555 -0.031546 -0.135021
7.92910 1.19413 14.45224 0.043970 0.016581 0.012359
5.80672 3.57953 3.47663 0.043354 -0.015232 -0.032144
5.83939 4.12208 10.79654 -0.266430 0.863357 -0.247290
8.24510 3.37049 5.37307 0.017309 0.062591 -0.103226
8.16647 3.44639 12.55430 0.005561 -0.010688 0.003529
6.15272 6.59847 9.01979 -0.057576 -0.083752 0.090537
8.52731 5.87548 7.14392 0.065750 0.015488 0.003564
8.00014 6.39625 15.22697 0.021650 -0.105174 -0.101286
5.87792 8.45681 3.45466 0.041700 -0.007160 -0.022310
5.74215 8.99612 10.84903 0.364651 -0.645068 0.556474
8.34349 8.26946 5.30158 -0.000586 0.010824 -0.126410
8.19955 8.35133 12.75745 0.044024 -0.001113 -0.043885
9.41490 3.77320 15.24648 0.009705 -0.071613 0.039525
5.27774 2.07367 15.18557 0.022683 -0.012084 -0.046261
5.60210 4.94295 16.27162 -0.018388 0.099176 -0.105123
0.68906 0.15158 2.41805 -0.010541 -0.018809 0.027141
0.78567 0.28331 10.26951 -0.092533 -0.036694 0.033202
2.92915 2.34931 6.28508 0.005693 0.002456 0.045035
2.92759 1.81345 12.92563 -0.052788 -0.042409 -0.025459
1.49618 2.62137 2.51760 0.004344 0.040460 0.017595
1.51343 2.69829 9.71899 -0.026907 -0.161546 -0.059878
4.06631 4.77389 6.27283 0.022315 -0.066877 -0.000295
3.50387 4.24131 13.94110 -0.037165 0.079622 -0.017926
4.52441 3.01355 4.30959 0.028358 -0.022312 0.021789
4.36128 3.65678 11.25752 -0.460781 -0.652100 1.171329
2.16173 4.24702 4.55125 -0.035337 0.020169 0.028840
1.92889 3.96641 12.03108 0.004043 -0.004079 -0.038687
2.59657 0.68791 8.34404 0.015397 -0.004153 -0.001558
1.45513 0.69440 14.91677 0.013589 -0.024396 -0.038212
0.12807 1.41329 7.87155 -0.025962 0.024853 -0.005727
8.72439 2.25732 15.43363 -0.010335 0.035358 -0.018473
0.48642 5.07362 2.56712 -0.004505 -0.018910 0.031248
0.68239 5.13945 10.10047 -0.277401 0.150720 -0.451292
2.99592 7.23511 6.28094 -0.013412 0.044843 0.001560
3.77667 6.71353 13.28326 -0.048310 -0.036960 -0.033074
1.60715 7.43449 2.49554 0.003174 0.004800 0.028810
1.39514 7.58721 9.65202 -0.056000 0.123417 -0.020247
4.10124 9.67208 6.28252 0.020665 -0.020513 0.034332
3.65996 9.20004 13.84808 -0.038096 0.030742 -0.016683
4.63566 7.89038 4.34491 0.009570 0.003388 0.041330
4.27747 8.48321 11.32740 0.198181 -0.080790 -0.044406
2.26703 9.11407 4.49902 -0.012295 0.024924 0.042688
1.82770 8.36930 12.16592 0.013700 -0.050785 0.002927
2.69151 5.62938 8.39388 0.063041 0.017623 -0.060646
0.27148 6.26216 7.65740 -0.012520 0.059066 -0.073164
9.01452 5.24398 15.91973 0.017101 -0.032312 -0.002119
5.42859 9.62889 2.44543 0.011737 -0.014179 0.020170
5.59987 0.78541 10.34024 0.069644 -0.056809 0.252394
7.95691 1.90265 6.00586 -0.025827 0.018905 0.051127
7.65144 1.96278 13.02847 0.011469 0.005919 0.025501
6.33020 2.31104 2.53359 -0.014698 0.026647 0.015178
6.41125 3.16724 9.60722 0.080643 -0.049419 0.207248
8.55761 4.33848 6.64003 -0.012755 -0.085151 -0.023763
8.99574 4.17857 13.72296 0.057864 0.028908 0.012845
9.49345 3.21236 4.35201 0.045679 -0.033198 0.011881
9.21417 3.18482 11.40914 1.109940 -0.317253 -1.747299
6.97112 3.95283 4.55476 -0.037972 0.012865 0.024125
6.87374 4.24797 12.04952 0.005189 0.010760 0.003900
7.38561 0.95345 8.42688 -0.094232 0.027629 0.092314
6.50436 0.95095 15.24085 0.059293 -0.110629 -0.044819
4.94423 1.81539 7.91366 0.082213 0.017678 0.099064
3.82348 1.43814 15.49835 -0.034985 0.035809 -0.009404
5.39188 4.76836 2.47371 -0.006670 -0.005988 -0.000999
5.71996 5.64559 10.25988 -0.202201 0.057896 -0.328936
8.04192 6.78240 5.88734 -0.033408 0.036787 0.013332
8.21380 7.01063 13.70599 0.062050 0.002088 -0.020825
6.37031 7.17392 2.51569 0.011649 0.021321 0.021143
6.31022 8.09821 9.62411 -0.006270 0.129614 -0.035548
8.65981 9.20799 6.59356 0.012417 -0.017515 0.032790
8.64187 9.54316 13.90896 0.010229 0.032447 -0.005315
9.59077 8.13619 4.28109 0.057555 -0.027965 0.029230
9.11864 8.07752 11.38299 -0.667416 0.501847 1.612522
7.07350 8.86620 4.48648 -0.047482 0.039120 0.009574
6.75072 8.83544 12.16265 0.029052 -0.015901 0.023095
7.55532 6.06459 8.42570 -0.027496 -0.006428 0.007839
6.58480 5.59491 15.14359 0.046952 -0.103737 -0.150704
5.06044 6.64361 7.82687 0.015114 0.022782 -0.033967
4.17668 5.69833 15.91313 0.118012 -0.052134 0.087948
5.50870 3.31857 16.17984 0.154653 0.018144 -0.069006
5.26800 2.57542 13.61338 -0.045100 -0.091840 -0.104316
8.07381 7.57121 16.36018 -0.040694 -0.033266 0.025495
1.19273 3.55935 15.76206 0.028802 -0.011867 -0.018071
1.79115 6.31648 14.84251 0.019499 -0.009377 0.023413
6.21303 5.16965 17.78881 -0.110858 0.239045 -0.193543
3.91881 6.45283 18.54435 0.226607 -0.027512 0.197198
0.99677 1.09538 2.51430 0.003638 -0.015534 -0.015133
1.93781 2.90544 1.70088 0.007831 -0.015552 -0.007703
0.92650 5.96792 2.56807 0.010603 0.011176 -0.013359
2.03831 7.68318 1.66149 0.000834 -0.016577 0.000707
5.76374 0.82128 2.53251 0.003574 -0.014803 -0.029694
6.70644 2.57656 1.67841 0.000222 -0.011908 -0.000134
5.76637 5.69054 2.53888 0.013878 0.018213 -0.013393
6.75992 7.42664 1.66255 0.003981 -0.020080 0.001217
6.00329 2.19729 13.08105 -0.005679 -0.022666 -0.039630
0.77262 0.13127 14.50166 -0.024663 -0.009964 0.003288
7.49465 8.34681 16.28077 -0.012890 -0.006938 -0.010758
1.45763 2.61716 15.81005 -0.000396 0.016786 -0.003372
1.24302 5.94767 15.55828 0.155805 -0.016259 0.120368
7.18604 5.21981 17.85543 -0.198677 0.093300 0.009208
4.79712 6.03439 18.72407 -0.582019 0.347165 -0.110412
3.85732 6.43919 17.56198 -0.103171 0.063394 0.508372
-----------------------------------------------------------------------------------
total drift: 0.027816 0.071630 0.003985
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8392738019 eV
energy without entropy= -846.8508696670 energy(sigma->0) = -846.84313909
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.988 0.504 2.124
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.148
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 0.620 0.962 0.488 2.070
11 0.627 0.983 0.505 2.115
12 0.619 0.978 0.513 2.110
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.511 2.112
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 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.947 0.471 2.037
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.624 0.957 0.475 2.056
30 0.630 0.986 0.502 2.118
31 0.623 0.963 0.484 2.070
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.980 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.971 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 0.006 4.225
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.989 0.005 4.226
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.947 0.006 4.195
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.957 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.244 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 1.230 2.976 0.005 4.210
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.987 0.006 4.233
93 1.231 3.007 0.005 4.242
94 1.236 2.971 0.006 4.212
95 1.234 2.998 0.005 4.237
96 1.245 2.985 0.010 4.241
97 1.243 2.957 0.011 4.210
98 1.245 2.958 0.011 4.215
99 1.241 2.966 0.010 4.217
100 1.240 2.960 0.010 4.211
101 1.248 2.931 0.015 4.194
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 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.151 0.006 0.000 0.157
117 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 108.12 239.33 16.12 363.57
total amount of memory used by VASP MPI-rank0 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. 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): 1056.995
User time (sec): 870.479
System time (sec): 186.516
Elapsed time (sec): 1057.942
Maximum memory used (kb): 943248.
Average memory used (kb): N/A
Minor page faults: 316572
Major page faults: 0
Voluntary context switches: 23239