iterations/neb0_image03_iter49_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 12:17:03
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 0.337 0.589 0.620- 39 1.62 99 1.63 51 1.64 94 1.67
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 0.540- 55 1.62 57 1.63 51 1.63 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 0.122 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 0.657 0.650- 92 1.63 97 1.64 82 1.66 62 1.69
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 0.544- 90 1.64 82 1.64 88 1.68 86 1.71
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.574 0.508 0.695- 95 1.63 92 1.64 94 1.64 100 1.66
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 0.186 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 0.150 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 1.67
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 0.387 0.689 0.567- 14 1.63 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- 26 1.62 14 1.63
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.860 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 1.69
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 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.147 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 0.842 0.719 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 0.979 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 0.693 0.907 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.675 0.575 0.647- 24 1.63 31 1.64
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.584 0.680- 31 1.64 10 1.67
95 0.564 0.341 0.691- 30 1.61 31 1.63
96 0.541 0.265 0.581- 110 0.98 30 1.65
97 0.829 0.778 0.699- 112 0.97 24 1.64
98 0.122 0.365 0.673- 113 0.98 29 1.62
99 0.184 0.647 0.633- 114 0.97 10 1.63
100 0.639 0.528 0.760- 115 0.98 31 1.66
101 0.403 0.663 0.791- 117 0.97 116 0.98
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.616 0.226 0.559- 96 0.98
111 0.080 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.126 0.611 0.664- 99 0.97
115 0.739 0.534 0.762- 100 0.98
116 0.490 0.619 0.799- 101 0.98
117 0.395 0.662 0.749- 101 0.97
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
0.301255160 0.086929610 0.608198000
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344810540 0.345863360 0.536396500
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336776300 0.588761920 0.619669090
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346734570 0.836669400 0.539557550
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813902240 0.122461150 0.616886650
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837997420 0.353538250 0.535866410
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.820842960 0.656625560 0.650094470
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841436860 0.857223020 0.544473470
0.966030130 0.386862540 0.650748740
0.541623480 0.212954070 0.648292040
0.574392970 0.507513670 0.695027120
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300873890 0.186278170 0.551831780
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359794250 0.435372400 0.595300820
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197963570 0.407006910 0.513588740
0.266469850 0.070596270 0.356161400
0.149724840 0.071319320 0.636829640
0.013143400 0.145037230 0.335993460
0.895324750 0.231507320 0.658664620
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.386837680 0.688693120 0.567082190
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375655690 0.944096840 0.591152660
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187587610 0.859856720 0.519394760
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925026980 0.537821460 0.679537540
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785111650 0.201162580 0.556047420
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922825020 0.428841010 0.585796610
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705385080 0.435807260 0.514317730
0.757940430 0.097847130 0.359697430
0.667900410 0.097564430 0.650661960
0.507396410 0.186302410 0.337791170
0.392123060 0.147361590 0.661741000
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.842109460 0.719431450 0.584867000
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886767280 0.979146240 0.593689480
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692648040 0.906652810 0.519105040
0.775356140 0.622372230 0.359647080
0.675213220 0.575190090 0.646849620
0.519321740 0.681792840 0.334086530
0.429083060 0.584349490 0.679599900
0.564423780 0.340558030 0.690876330
0.540803320 0.265279780 0.581163840
0.828719440 0.777502880 0.698503650
0.122144920 0.365368460 0.672900380
0.183748590 0.647364890 0.633156340
0.638890600 0.528037660 0.759854380
0.402685490 0.662975280 0.790664780
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
0.616041850 0.225772540 0.558554780
0.079762440 0.013651700 0.619040550
0.768911220 0.856840820 0.694931830
0.149451760 0.268777110 0.674884440
0.126091390 0.610870720 0.663528010
0.738778360 0.534373860 0.762452800
0.490348670 0.618679500 0.798634960
0.395118340 0.662313060 0.749487040
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
0.30125516 0.08692961 0.60819800
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34481054 0.34586336 0.53639650
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33677630 0.58876192 0.61966909
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34673457 0.83666940 0.53955755
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81390224 0.12246115 0.61688665
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83799742 0.35353825 0.53586641
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82084296 0.65662556 0.65009447
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84143686 0.85722302 0.54447347
0.96603013 0.38686254 0.65074874
0.54162348 0.21295407 0.64829204
0.57439297 0.50751367 0.69502712
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30087389 0.18627817 0.55183178
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35979425 0.43537240 0.59530082
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19796357 0.40700691 0.51358874
0.26646985 0.07059627 0.35616140
0.14972484 0.07131932 0.63682964
0.01314340 0.14503723 0.33599346
0.89532475 0.23150732 0.65866462
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38683768 0.68869312 0.56708219
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37565569 0.94409684 0.59115266
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18758761 0.85985672 0.51939476
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92502698 0.53782146 0.67953754
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78511165 0.20116258 0.55604742
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92282502 0.42884101 0.58579661
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70538508 0.43580726 0.51431773
0.75794043 0.09784713 0.35969743
0.66790041 0.09756443 0.65066196
0.50739641 0.18630241 0.33779117
0.39212306 0.14736159 0.66174100
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84210946 0.71943145 0.58486700
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88676728 0.97914624 0.59368948
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69264804 0.90665281 0.51910504
0.77535614 0.62237223 0.35964708
0.67521322 0.57519009 0.64684962
0.51932174 0.68179284 0.33408653
0.42908306 0.58434949 0.67959990
0.56442378 0.34055803 0.69087633
0.54080332 0.26527978 0.58116384
0.82871944 0.77750288 0.69850365
0.12214492 0.36536846 0.67290038
0.18374859 0.64736489 0.63315634
0.63889060 0.52803766 0.75985438
0.40268549 0.66297528 0.79066478
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
0.61604185 0.22577254 0.55855478
0.07976244 0.01365170 0.61904055
0.76891122 0.85684082 0.69493183
0.14945176 0.26877711 0.67488444
0.12609139 0.61087072 0.66352801
0.73877836 0.53437386 0.76245280
0.49034867 0.61867950 0.79863496
0.39511834 0.66231306 0.74948704
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93552668 0.84706994 14.24866812
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35994424 3.37020326 12.56652556
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28165604 5.73708455 14.51740915
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37869261 8.15277437 12.64058162
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93092388 1.19330063 14.45222303
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16571502 3.44498984 12.55410678
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.99855647 6.39836958 15.23020521
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19923002 8.35305542 12.75575022
9.41330672 3.76971239 15.24553324
5.27775251 2.07509260 15.18797846
5.59706891 4.94537560 16.28287296
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93181146 1.81515410 12.92813836
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50595031 4.24240798 13.94651711
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92902037 3.96600557 12.03219265
2.59656749 0.68791265 8.34403531
1.45896675 0.69495828 14.91944102
0.12807350 1.41328918 7.87154726
8.72433087 2.25588141 15.43098394
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.76947014 6.71084614 13.28542008
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66050925 9.19958172 13.84933535
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82791370 8.37871903 12.16821423
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01375890 5.24070441 15.91998804
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65037915 1.96019255 13.02690102
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.99230230 4.17876403 13.72385552
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87349794 4.24664540 12.04927120
7.38561409 0.95345375 8.42687629
6.50823532 0.95069903 15.24350019
4.94423299 1.81539030 7.91366344
3.82097258 1.43593849 15.50305639
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.20578405 7.01037027 13.70207692
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64094414 9.54111429 13.90876716
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74938415 8.83471511 12.16142676
7.55531834 6.06459417 8.42569670
6.57949368 5.60483630 15.15418591
5.06043722 6.64360761 7.82687232
4.18112264 5.69408842 15.92144899
5.49992593 3.31850642 16.18562958
5.26976061 2.58497107 13.61532047
8.07530741 7.57623686 16.36431999
1.19021919 3.56026719 15.76449477
1.79050506 6.30813064 14.83338412
6.22555445 5.14536793 17.80162526
3.92389627 6.46024328 18.52344145
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
6.00290892 2.19999988 13.08564265
0.77723074 0.13302653 14.50268391
7.49251698 8.34933114 16.28064054
1.45630577 2.61905017 15.81097670
1.22867485 5.95251977 15.54492189
7.19889275 5.20710989 17.86250021
4.77811435 6.02861103 18.71016428
3.85015954 6.45379040 17.55874254
--------------------------------------------------------------------------------------------------------
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) : 0.4235953E+04 (-0.2386720E+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 = 46048.17304549
-Hartree energ DENC = -76151.73731393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14002642
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01865450
eigenvalues EBANDS = -1933.70105299
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.95327589 eV
energy without entropy = 4235.93462139 energy(sigma->0) = 4235.94705772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4666112E+04 (-0.4566632E+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 = 46048.17304549
-Hartree energ DENC = -76151.73731393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14002642
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02416483
eigenvalues EBANDS = -6599.81874713
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.15890792 eV
energy without entropy = -430.18307275 energy(sigma->0) = -430.16696287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129254E+03 (-0.5107128E+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 = 46048.17304549
-Hartree energ DENC = -76151.73731393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14002642
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01354353
eigenvalues EBANDS = -7112.73347814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.08426023 eV
energy without entropy = -943.09780376 energy(sigma->0) = -943.08877474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1223310E+02 (-0.1218718E+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 = 46048.17304549
-Hartree energ DENC = -76151.73731393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14002642
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01328053
eigenvalues EBANDS = -7124.96631900
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.31736409 eV
energy without entropy = -955.33064462 energy(sigma->0) = -955.32179093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4023864E+00 (-0.4018579E+00)
number of electron 559.9999808 magnetization
augmentation part 51.8946386 magnetization
Broyden mixing:
rms(total) = 0.81254E+01 rms(broyden)= 0.81198E+01
rms(prec ) = 0.84370E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.17304549
-Hartree energ DENC = -76151.73731393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14002642
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01322186
eigenvalues EBANDS = -7125.36864671
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.71975047 eV
energy without entropy = -955.73297233 energy(sigma->0) = -955.72415776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081038E+03 (-0.4705520E+02)
number of electron 559.9999846 magnetization
augmentation part 42.2550565 magnetization
Broyden mixing:
rms(total) = 0.37648E+01 rms(broyden)= 0.37625E+01
rms(prec ) = 0.37974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.17304549
-Hartree energ DENC = -77454.10950112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.08249404
PAW double counting = 45914.49012269 -45517.86581971
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5775.11507261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.61596441 eV
energy without entropy = -847.62756024 energy(sigma->0) = -847.61982968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4617818E+00 (-0.1450655E+01)
number of electron 559.9999848 magnetization
augmentation part 41.5723704 magnetization
Broyden mixing:
rms(total) = 0.14616E+01 rms(broyden)= 0.14614E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
1.2782 1.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.17304549
-Hartree energ DENC = -77660.64811070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.24934099
PAW double counting = 65594.97396157 -65198.03018798
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.60099878
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15418257 eV
energy without entropy = -847.16577842 energy(sigma->0) = -847.15804785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3324030E+00 (-0.9717950E-01)
number of electron 559.9999848 magnetization
augmentation part 41.7870880 magnetization
Broyden mixing:
rms(total) = 0.59372E+00 rms(broyden)= 0.59370E+00
rms(prec ) = 0.61096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5563
1.0861 1.0861 2.4967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.17304549
-Hartree energ DENC = -77755.30828447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.18723749
PAW double counting = 75614.89933255 -75218.01309270
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.48878481
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82177959 eV
energy without entropy = -846.83337545 energy(sigma->0) = -846.82564488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4508739E-01 (-0.4080622E-01)
number of electron 559.9999848 magnetization
augmentation part 41.7115096 magnetization
Broyden mixing:
rms(total) = 0.85432E-01 rms(broyden)= 0.85386E-01
rms(prec ) = 0.95953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
2.5214 1.0377 1.0377 1.4079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.17304549
-Hartree energ DENC = -77877.45232472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09372573
PAW double counting = 83449.55211610 -83053.24493070
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5371.62709094
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77669220 eV
energy without entropy = -846.78828806 energy(sigma->0) = -846.78055748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6777656E-02 (-0.7513197E-02)
number of electron 559.9999848 magnetization
augmentation part 41.6679311 magnetization
Broyden mixing:
rms(total) = 0.60065E-01 rms(broyden)= 0.60035E-01
rms(prec ) = 0.68091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
2.5540 1.6498 1.0258 1.0258 0.6414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.17304549
-Hartree energ DENC = -77900.23217769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65783679
PAW double counting = 83032.69297207 -82636.35013768
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5349.45377567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78346985 eV
energy without entropy = -846.79506571 energy(sigma->0) = -846.78733514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6893333E-04 (-0.6741384E-03)
number of electron 559.9999848 magnetization
augmentation part 41.6817620 magnetization
Broyden mixing:
rms(total) = 0.34691E-01 rms(broyden)= 0.34688E-01
rms(prec ) = 0.43312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.5101 2.2085 1.0361 1.0361 1.0094 1.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.17304549
-Hartree energ DENC = -77910.09312208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75331994
PAW double counting = 82827.43298468 -82431.01138673
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5339.76700908
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78340092 eV
energy without entropy = -846.79499678 energy(sigma->0) = -846.78726621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1354906E-02 (-0.7067216E-03)
number of electron 559.9999848 magnetization
augmentation part 41.6819034 magnetization
Broyden mixing:
rms(total) = 0.12028E-01 rms(broyden)= 0.12016E-01
rms(prec ) = 0.21064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4955
2.9271 2.5228 1.1417 1.1417 0.9030 0.9160 0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.17304549
-Hartree energ DENC = -77926.35593086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89417082
PAW double counting = 82504.37927339 -82107.89331843
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5323.71076310
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78475583 eV
energy without entropy = -846.79635169 energy(sigma->0) = -846.78862111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3552819E-02 (-0.4438624E-03)
number of electron 559.9999848 magnetization
augmentation part 41.6872245 magnetization
Broyden mixing:
rms(total) = 0.13651E-01 rms(broyden)= 0.13645E-01
rms(prec ) = 0.17774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
3.1113 2.5429 1.1278 1.1278 1.1422 1.1422 0.8989 0.8989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.17304549
-Hartree energ DENC = -77938.54464101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96149468
PAW double counting = 82395.13963529 -81998.60287601
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5311.64373394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78830865 eV
energy without entropy = -846.79990451 energy(sigma->0) = -846.79217393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4304853E-02 (-0.3053374E-03)
number of electron 559.9999848 magnetization
augmentation part 41.6873138 magnetization
Broyden mixing:
rms(total) = 0.96016E-02 rms(broyden)= 0.95932E-02
rms(prec ) = 0.12427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5716
3.4326 2.4829 2.0099 1.1254 1.1254 1.0387 0.9144 1.0074 1.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.17304549
-Hartree energ DENC = -77945.66415660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98552441
PAW double counting = 82442.01298519 -82045.47335538
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5304.55542346
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79261350 eV
energy without entropy = -846.80420936 energy(sigma->0) = -846.79647879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4582900E-02 (-0.1096537E-03)
number of electron 559.9999848 magnetization
augmentation part 41.6848017 magnetization
Broyden mixing:
rms(total) = 0.34148E-02 rms(broyden)= 0.34088E-02
rms(prec ) = 0.55103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6963
4.7216 2.7438 2.5001 1.0861 1.0861 1.0678 1.0678 0.9057 0.9057 0.8785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.17304549
-Hartree energ DENC = -77953.32060754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02058674
PAW double counting = 82530.58535582 -82134.05386458
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5296.93047917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79719640 eV
energy without entropy = -846.80879226 energy(sigma->0) = -846.80106169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2620844E-02 (-0.4652267E-04)
number of electron 559.9999848 magnetization
augmentation part 41.6836588 magnetization
Broyden mixing:
rms(total) = 0.37203E-02 rms(broyden)= 0.37188E-02
rms(prec ) = 0.44095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7177
5.3197 2.8323 2.4718 1.0463 1.0463 1.2508 1.0092 1.0092 1.1026 0.9321
0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.17304549
-Hartree energ DENC = -77957.95524384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02625779
PAW double counting = 82560.27163091 -82163.74457961
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5292.29969485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79981724 eV
energy without entropy = -846.81141311 energy(sigma->0) = -846.80368253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1104798E-02 (-0.2276525E-04)
number of electron 559.9999848 magnetization
augmentation part 41.6836091 magnetization
Broyden mixing:
rms(total) = 0.26025E-02 rms(broyden)= 0.26006E-02
rms(prec ) = 0.30655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6966
5.5998 2.8140 2.4610 1.3869 1.0200 1.0200 1.1502 1.1502 1.0448 1.0448
0.8335 0.8335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.17304549
-Hartree energ DENC = -77959.17807313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02104572
PAW double counting = 82543.73093642 -82147.20495062
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5291.07169276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80092204 eV
energy without entropy = -846.81251790 energy(sigma->0) = -846.80478733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.6486891E-03 (-0.3152306E-05)
number of electron 559.9999848 magnetization
augmentation part 41.6839676 magnetization
Broyden mixing:
rms(total) = 0.14253E-02 rms(broyden)= 0.14251E-02
rms(prec ) = 0.18114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8444
6.7147 3.1203 2.4921 2.4921 0.9732 0.9732 1.1820 1.1820 1.0201 1.0201
0.9652 0.9652 0.8777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.17304549
-Hartree energ DENC = -77959.81218282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01764087
PAW double counting = 82533.01046256 -82136.48459788
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.43470580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80157073 eV
energy without entropy = -846.81316659 energy(sigma->0) = -846.80543602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5868928E-03 (-0.4152091E-05)
number of electron 559.9999848 magnetization
augmentation part 41.6842957 magnetization
Broyden mixing:
rms(total) = 0.69256E-03 rms(broyden)= 0.69173E-03
rms(prec ) = 0.86029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8462
7.0638 3.3936 2.6020 2.4732 0.9882 0.9882 1.1791 1.1791 1.0225 1.0225
1.1010 1.1010 0.8664 0.8664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.17304549
-Hartree energ DENC = -77960.56624626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01496200
PAW double counting = 82526.19043573 -82129.66540416
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.67771727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80215762 eV
energy without entropy = -846.81375349 energy(sigma->0) = -846.80602291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.1110909E-03 (-0.3284798E-05)
number of electron 559.9999848 magnetization
augmentation part 41.6840601 magnetization
Broyden mixing:
rms(total) = 0.68833E-03 rms(broyden)= 0.68721E-03
rms(prec ) = 0.77044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8155
7.3350 3.5801 2.8069 2.4795 1.2262 1.2262 0.9812 0.9812 1.2443 0.9151
0.9151 1.0085 1.0085 0.8351 0.6897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.17304549
-Hartree energ DENC = -77960.75227794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01745634
PAW double counting = 82527.84385060 -82131.31893821
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.49417184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80226871 eV
energy without entropy = -846.81386458 energy(sigma->0) = -846.80613400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4304056E-04 (-0.3324354E-06)
number of electron 559.9999848 magnetization
augmentation part 41.6841795 magnetization
Broyden mixing:
rms(total) = 0.58756E-03 rms(broyden)= 0.58752E-03
rms(prec ) = 0.63647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8234
7.3991 3.7839 2.8145 2.4514 1.7712 0.9728 0.9728 1.1998 1.1998 0.9622
0.9622 1.0534 1.0534 0.8561 0.8611 0.8611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.17304549
-Hartree energ DENC = -77960.81631606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01752138
PAW double counting = 82526.82176474 -82130.29578630
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.43130786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80231175 eV
energy without entropy = -846.81390762 energy(sigma->0) = -846.80617704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2196861E-04 (-0.2350205E-06)
number of electron 559.9999848 magnetization
augmentation part 41.6842144 magnetization
Broyden mixing:
rms(total) = 0.26050E-03 rms(broyden)= 0.26037E-03
rms(prec ) = 0.29582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8854
7.6808 4.5763 2.9330 2.4947 2.2611 0.9856 0.9856 1.1362 1.1362 0.9852
0.9852 1.1232 1.0397 1.0397 0.9974 0.8457 0.8457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.17304549
-Hartree energ DENC = -77960.86728883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01807547
PAW double counting = 82529.21146740 -82132.68487894
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.38152117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80233372 eV
energy without entropy = -846.81392959 energy(sigma->0) = -846.80619901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9327545E-05 (-0.1551718E-06)
number of electron 559.9999848 magnetization
augmentation part 41.6842144 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.17304549
-Hartree energ DENC = -77960.92930791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01891355
PAW double counting = 82529.82932217 -82133.30248750
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.32059570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80234305 eV
energy without entropy = -846.81393891 energy(sigma->0) = -846.80620834
--------------------------------------------------------------------------------------------------------
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 -90.3486 2 -90.3219 3 -90.2468 4 -89.9583 5 -90.1236
6 -90.2339 7 -90.4605 8 -90.2127 9 -90.2631 10 -90.2894
11 -89.9304 12 -90.4906 13 -90.2210 14 -90.3987 15 -90.4820
16 -90.3043 17 -91.2376 18 -89.9718 19 -90.4299 20 -90.2056
21 -90.5175 22 -90.2693 23 -90.1936 24 -90.7378 25 -89.9506
26 -90.6071 27 -90.1991 28 -91.2337 29 -90.8510 30 -90.6445
31 -90.6247 32 -75.4416 33 -76.3728 34 -76.1694 35 -76.0532
36 -76.4549 37 -76.1655 38 -76.1607 39 -75.9754 40 -76.0692
41 -76.2877 42 -76.0787 43 -75.7729 44 -76.2245 45 -76.3634
46 -76.2277 47 -76.8169 48 -75.4702 49 -76.0236 50 -76.1199
51 -76.1901 52 -76.4222 53 -76.2316 54 -76.1766 55 -76.2286
56 -76.0568 57 -76.3630 58 -76.0583 59 -76.3808 60 -76.1477
61 -76.0975 62 -76.5977 63 -75.4705 64 -76.5355 65 -76.1510
66 -76.9789 67 -76.5067 68 -76.4603 69 -76.1354 70 -76.6740
71 -76.0805 72 -76.4207 73 -76.0649 74 -76.5934 75 -76.2989
76 -76.8205 77 -76.3136 78 -76.3857 79 -75.4953 80 -76.1424
81 -76.1050 82 -76.5698 83 -76.4888 84 -76.2712 85 -76.1788
86 -76.9987 87 -76.0559 88 -76.5831 89 -76.0470 90 -76.5353
91 -76.2047 92 -76.3369 93 -76.2127 94 -76.4291 95 -76.5638
96 -76.5594 97 -76.4042 98 -76.4032 99 -76.0527 100 -76.3789
101 -74.4656 102 -38.9291 103 -40.6618 104 -38.9648 105 -40.6150
106 -38.9424 107 -40.7089 108 -38.9702 109 -40.6879 110 -40.5012
111 -40.3730 112 -40.6422 113 -40.2750 114 -40.1238 115 -40.5773
116 -38.5158 117 -38.6511
E-fermi : -1.0683 XC(G=0): -6.1411 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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265 -3.0065 2.00000
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277 -2.5091 2.00000
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279 -2.4301 2.00000
280 -1.2367 2.00005
281 2.5050 -0.00000
282 3.1282 -0.00000
283 3.6135 -0.00000
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286 4.4691 0.00000
287 4.5027 0.00000
288 4.5437 0.00000
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290 4.8272 0.00000
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292 5.0861 0.00000
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297 5.3202 0.00000
298 5.3868 0.00000
299 5.4506 0.00000
300 5.5067 0.00000
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302 5.6154 0.00000
303 5.7085 0.00000
304 5.7395 0.00000
305 5.8494 0.00000
306 5.8900 0.00000
307 5.9365 0.00000
308 6.0110 0.00000
309 6.0693 0.00000
310 6.1041 0.00000
311 6.1879 0.00000
312 6.2102 0.00000
313 6.2245 0.00000
314 6.2358 0.00000
315 6.3067 0.00000
316 6.3314 0.00000
317 6.3596 0.00000
318 6.4091 0.00000
319 6.4284 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.215 26.813 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.813 37.422 -0.003 -0.000 -0.002 -0.005 -0.000 -0.003
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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 0.005 -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 57648.58887 57584.71639-69185.32068 -76.30295 429.52940 -171.07813
Hartree 67571.22496 67269.28648-56879.45985 -2.44461 464.39470 -111.79818
E(xc) -2611.07505 -2609.68102 -2611.17969 0.63522 -0.12194 -0.47648
Local ************************118159.28151 88.23607 -913.73959 248.91866
n-local -800.34361 -794.75356 -781.96473 -10.70816 -4.98567 1.07963
augment 335.25159 332.09797 329.92681 0.63841 1.78457 1.99723
Kinetic 10529.44725 10479.22176 10444.20519 7.87970 27.47234 28.27368
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4262098 -23.1830003 -40.9142409 7.9336693 4.3338227 -3.0835990
in kB -12.5510819 -16.6973621 -29.4681398 5.7141590 3.1213996 -2.2209364
external PRESSURE = -19.5721946 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
-----------------------------------------------------------------------------------------------
0.467E+01 0.111E+02 0.734E+02 -.418E+01 -.103E+02 -.733E+02 -.460E+00 -.756E+00 -.210E-01 -.516E-04 -.105E-03 -.275E-03
0.241E+01 0.781E+01 0.231E+03 -.256E+01 -.761E+01 -.231E+03 0.753E-01 -.262E+00 -.299E+00 0.111E-04 -.229E-04 0.183E-03
0.467E+02 0.567E+02 -.454E+03 -.464E+02 -.578E+02 0.454E+03 -.400E+00 0.112E+01 -.134E+00 0.853E-04 -.238E-03 0.429E-03
0.240E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.147E+01 -.594E-04 -.207E-04 0.192E-03
0.167E+02 -.107E+01 -.776E+02 -.139E+02 0.234E+01 0.781E+02 -.271E+01 -.736E+00 -.102E+01 -.708E-04 -.205E-05 -.409E-03
0.818E+01 0.272E+00 0.375E+03 -.800E+01 -.896E-01 -.375E+03 -.184E+00 -.171E+00 0.301E+00 -.207E-04 -.641E-04 0.476E-03
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0.264E+02 -.678E+02 -.458E+03 -.289E+02 0.664E+02 0.456E+03 0.255E+01 0.143E+01 0.189E+01 -.166E-04 0.282E-03 0.638E-03
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0.665E+01 -.217E+01 0.373E+03 -.660E+01 0.216E+01 -.374E+03 -.729E-01 -.242E-01 0.387E+00 -.343E-04 0.647E-04 0.462E-03
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0.900E+02 -.466E+02 0.892E+03 -.116E+03 0.422E+02 -.912E+03 0.262E+02 0.445E+01 0.205E+02 0.174E-03 -.341E-03 0.717E-04
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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 0.282E-04 0.714E-04 -.232E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.270E-06 -.628E-04 -.320E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.328E-04 -.375E-04 -.102E-03
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.235E-04 -.391E-04 -.263E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.328E-04 0.804E-04 -.170E-03
-.333E+02 0.386E+02 -.272E+02 0.390E+02 -.416E+02 0.227E+02 -.575E+01 0.297E+01 0.439E+01 0.433E-04 -.616E-04 -.279E-04
0.449E+02 0.551E+02 -.966E+02 -.508E+02 -.598E+02 0.933E+02 0.580E+01 0.469E+01 0.328E+01 -.820E-05 -.969E-04 0.406E-04
0.462E+02 -.765E+02 -.146E+03 -.511E+02 0.831E+02 0.146E+03 0.490E+01 -.670E+01 0.449E+00 -.104E-03 -.354E-04 0.149E-03
-.243E+02 0.749E+02 -.163E+03 0.267E+02 -.827E+02 0.163E+03 -.239E+01 0.778E+01 -.508E+00 0.438E-04 0.269E-04 0.258E-03
0.373E+02 -.267E+00 -.194E+03 -.421E+02 -.262E+01 0.200E+03 0.492E+01 0.285E+01 -.600E+01 0.267E-04 0.544E-04 0.279E-03
-.916E+02 -.459E+01 -.156E+03 0.994E+02 0.522E+01 0.157E+03 -.809E+01 -.531E+00 -.791E+00 -.596E-04 0.520E-04 0.192E-03
-.529E+02 0.184E+02 -.142E+03 0.601E+02 -.219E+02 0.144E+03 -.718E+01 0.360E+01 -.184E+01 -.121E-03 0.474E-04 0.161E-03
0.293E+02 -.290E+02 -.677E+02 -.303E+02 0.291E+02 0.591E+02 0.927E+00 -.763E-01 0.838E+01 -.773E-04 0.713E-04 0.301E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.316E+02 0.102E+03 0.252E-12 0.291E-12 -.675E-12 0.135E+03 0.317E+02 -.102E+03 -.564E-03 0.131E-02 0.229E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.030161 0.084088 0.025489
3.63426 1.19171 7.19257 -0.076191 -0.055278 -0.094940
2.93553 0.84707 14.24867 -0.023389 0.017833 0.010128
0.97123 3.85722 3.50329 -0.011466 -0.027577 -0.041996
0.90298 3.70573 10.83359 -0.006612 0.527945 -0.525782
3.41744 3.59745 5.35298 -0.004416 0.010587 -0.097883
3.35994 3.37020 12.56653 0.004961 0.008119 0.020334
1.24822 6.13428 8.94548 -0.099937 -0.197326 0.206506
3.69168 6.06675 7.18110 -0.035569 0.006094 0.019945
3.28166 5.73708 14.51741 -0.008456 0.090590 0.017477
1.09875 8.71490 3.43082 -0.002050 -0.012060 -0.057006
0.85291 8.51974 10.85694 0.517656 -0.287585 0.044151
3.49687 8.47842 5.34982 -0.013451 -0.034804 -0.102379
3.37869 8.15277 12.64058 0.016849 -0.060475 0.016389
6.08082 1.67149 9.05690 0.017975 -0.051683 -0.230965
8.46497 0.94761 7.21716 0.065734 -0.031152 -0.132171
7.93092 1.19330 14.45222 -0.011987 -0.023652 -0.053329
5.80672 3.57953 3.47663 0.043401 -0.015588 -0.030556
5.83939 4.12208 10.79654 -0.278077 0.857618 -0.248851
8.24510 3.37049 5.37307 0.016881 0.061751 -0.101691
8.16572 3.44499 12.55411 0.000776 -0.023600 0.004079
6.15272 6.59847 9.01979 -0.058582 -0.080138 0.097181
8.52731 5.87548 7.14392 0.061604 0.015104 0.004876
7.99856 6.39837 15.23021 0.037283 -0.072323 -0.130401
5.87792 8.45681 3.45466 0.041724 -0.007138 -0.020730
5.74215 8.99612 10.84903 0.344858 -0.643464 0.539521
8.34349 8.26946 5.30158 -0.000989 0.011085 -0.124802
8.19923 8.35306 12.75575 0.000040 -0.050971 -0.014492
9.41331 3.76971 15.24553 0.024711 0.019446 0.059247
5.27775 2.07509 15.18798 -0.025331 -0.047201 -0.032859
5.59707 4.94538 16.28287 0.357254 -0.092295 -0.039102
0.68906 0.15158 2.41805 -0.010510 -0.018815 0.026631
0.78567 0.28331 10.26951 -0.096774 -0.032370 0.022764
2.92915 2.34931 6.28508 0.005158 0.003059 0.044069
2.93181 1.81515 12.92814 -0.067657 -0.059965 -0.029998
1.49618 2.62137 2.51760 0.004414 0.040255 0.017041
1.51343 2.69829 9.71899 -0.027207 -0.155935 -0.054514
4.06631 4.77389 6.27283 0.021642 -0.067148 -0.000821
3.50595 4.24241 13.94652 -0.036403 -0.069013 -0.112681
4.52441 3.01355 4.30959 0.028572 -0.022253 0.021068
4.36128 3.65678 11.25752 -0.492898 -0.649770 1.211466
2.16173 4.24702 4.55125 -0.035908 0.020256 0.028082
1.92902 3.96601 12.03219 -0.016331 0.001657 -0.041463
2.59657 0.68791 8.34404 0.014484 -0.004019 -0.001870
1.45897 0.69496 14.91944 -0.024881 -0.025729 -0.042305
0.12807 1.41329 7.87155 -0.025488 0.025606 -0.006371
8.72433 2.25588 15.43098 0.020980 0.033449 0.023005
0.48642 5.07362 2.56712 -0.004453 -0.018707 0.030630
0.68239 5.13945 10.10047 -0.273761 0.148455 -0.445522
2.99592 7.23511 6.28094 -0.014145 0.044785 0.001300
3.76947 6.71085 13.28542 0.002802 0.048218 -0.071893
1.60715 7.43449 2.49554 0.003293 0.004407 0.028127
1.39514 7.58721 9.65202 -0.051957 0.126701 -0.000313
4.10124 9.67208 6.28252 0.020131 -0.021522 0.033165
3.66051 9.19958 13.84934 -0.014554 0.028050 -0.011627
4.63566 7.89038 4.34491 0.009713 0.003232 0.040662
4.27747 8.48321 11.32740 0.157849 -0.102517 0.003176
2.26703 9.11407 4.49902 -0.012888 0.024733 0.041861
1.82791 8.37872 12.16821 -0.031233 -0.074734 -0.040265
2.69151 5.62938 8.39388 0.060066 0.018443 -0.059044
0.27148 6.26216 7.65740 -0.009984 0.060064 -0.070309
9.01376 5.24070 15.91999 -0.027529 0.049644 -0.020523
5.42859 9.62889 2.44543 0.011572 -0.014200 0.019705
5.59987 0.78541 10.34024 0.068949 -0.053555 0.246368
7.95691 1.90265 6.00586 -0.025664 0.019504 0.049992
7.65038 1.96019 13.02690 0.030635 0.017378 0.043497
6.33020 2.31104 2.53359 -0.014774 0.026505 0.014837
6.41125 3.16724 9.60722 0.081153 -0.050954 0.202290
8.55761 4.33848 6.64003 -0.012125 -0.084972 -0.024123
8.99230 4.17876 13.72386 0.057616 0.010620 -0.008734
9.49345 3.21236 4.35201 0.046180 -0.033046 0.011122
9.21417 3.18482 11.40914 1.115447 -0.316522 -1.738846
6.97112 3.95283 4.55476 -0.038313 0.012930 0.023473
6.87350 4.24665 12.04927 0.007866 0.019944 0.004350
7.38561 0.95345 8.42688 -0.091808 0.027053 0.089855
6.50824 0.95070 15.24350 -0.053125 -0.046236 -0.057704
4.94423 1.81539 7.91366 0.080150 0.017283 0.096056
3.82097 1.43594 15.50306 0.105770 0.076533 -0.071661
5.39188 4.76836 2.47371 -0.006903 -0.005777 -0.001542
5.71996 5.64559 10.25988 -0.200013 0.059030 -0.330358
8.04192 6.78240 5.88734 -0.032912 0.036876 0.012765
8.20578 7.01037 13.70208 0.078302 -0.037445 0.107795
6.37031 7.17392 2.51569 0.011553 0.021085 0.020704
6.31022 8.09821 9.62411 -0.005989 0.125428 -0.043637
8.65981 9.20799 6.59356 0.012773 -0.018385 0.031798
8.64094 9.54111 13.90877 0.031872 0.062143 0.002610
9.59077 8.13619 4.28109 0.058047 -0.028045 0.028488
9.11864 8.07752 11.38299 -0.646993 0.501614 1.592014
7.07350 8.86620 4.48648 -0.047812 0.038967 0.008880
6.74938 8.83472 12.16143 0.057405 -0.001787 0.040176
7.55532 6.06459 8.42570 -0.024566 -0.007267 0.005406
6.57949 5.60484 15.15419 0.017697 -0.151109 -0.099620
5.06044 6.64361 7.82687 0.012739 0.021774 -0.036393
4.18112 5.69409 15.92145 -0.179586 0.080904 -0.042522
5.49993 3.31851 16.18563 0.172855 0.060430 -0.093886
5.26976 2.58497 13.61532 -0.037532 -0.148894 -0.000408
8.07531 7.57624 16.36432 -0.029704 -0.081922 -0.042203
1.19022 3.56027 15.76449 0.033024 -0.011578 -0.024886
1.79051 6.30813 14.83338 0.011531 0.024150 0.074416
6.22555 5.14537 17.80163 -0.189455 0.282491 -0.264362
3.92390 6.46024 18.52344 -0.292463 0.261420 0.894289
0.99677 1.09538 2.51430 0.003544 -0.015671 -0.014899
1.93781 2.90544 1.70088 0.007732 -0.015685 -0.007279
0.92650 5.96792 2.56807 0.010450 0.010979 -0.013053
2.03831 7.68318 1.66149 0.000716 -0.016512 0.001258
5.76374 0.82128 2.53251 0.003567 -0.014849 -0.029498
6.70644 2.57656 1.67841 0.000231 -0.012004 0.000026
5.76637 5.69054 2.53888 0.013890 0.018109 -0.013147
6.75992 7.42664 1.66255 0.004015 -0.020135 0.001455
6.00291 2.20000 13.08564 0.007849 -0.029341 -0.068365
0.77723 0.13303 14.50268 -0.044142 -0.023217 -0.001867
7.49252 8.34933 16.28064 -0.001425 -0.017266 -0.006772
1.45631 2.61905 15.81098 0.020034 -0.016285 0.001105
1.22867 5.95252 15.54492 0.173893 -0.039336 0.130570
7.19889 5.20711 17.86250 -0.240810 0.097246 -0.013765
4.77811 6.02861 18.71016 -0.025404 0.095144 -0.028980
3.85016 6.45379 17.55874 -0.107448 0.031990 -0.225704
-----------------------------------------------------------------------------------
total drift: 0.033842 0.080203 -0.004700
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8023430505 eV
energy without entropy= -846.8139389135 energy(sigma->0) = -846.80620834
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.989 0.505 2.126
4 0.627 0.982 0.503 2.113
5 0.624 0.995 0.528 2.147
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.963 0.489 2.072
11 0.627 0.983 0.505 2.115
12 0.619 0.978 0.512 2.109
13 0.619 0.975 0.508 2.102
14 0.621 0.978 0.509 2.109
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.467 2.028
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 0.602 0.902 0.441 1.945
29 0.624 0.959 0.476 2.059
30 0.629 0.981 0.497 2.108
31 0.622 0.962 0.484 2.069
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 4.222
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.237 3.004 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.971 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.234 2.985 0.005 4.224
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.991 0.007 4.239
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 2.946 0.006 4.194
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 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.021 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 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.245 2.969 0.008 4.222
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 2.951 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 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.236 2.975 0.006 4.216
95 1.234 2.997 0.005 4.236
96 1.245 2.984 0.010 4.239
97 1.243 2.955 0.011 4.209
98 1.245 2.959 0.011 4.215
99 1.241 2.967 0.010 4.218
100 1.240 2.958 0.010 4.208
101 1.247 2.950 0.015 4.212
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 0.149 0.006 0.000 0.155
116 0.155 0.006 0.000 0.161
117 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 108.13 239.34 16.12 363.58
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): 1057.358
User time (sec): 869.636
System time (sec): 187.722
Elapsed time (sec): 1058.335
Maximum memory used (kb): 943416.
Average memory used (kb): N/A
Minor page faults: 307162
Major page faults: 0
Voluntary context switches: 23258