iterations/neb0_image03_iter39_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 08:35:27
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 0.609- 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- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.337 0.589 0.620- 39 1.62 99 1.63 51 1.65 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 0.346 0.837 0.540- 55 1.63 51 1.63 57 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 0.353 0.536- 72 1.58 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 1.65 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 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.542 0.213 0.649- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.575 0.507 0.696- 95 1.63 92 1.63 94 1.65 100 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 0.301 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 0.151 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 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 0.384 0.688 0.567- 14 1.63 10 1.65
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.63
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 0.187 0.862 0.519- 12 1.64 14 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 0.924 0.538 0.679- 29 1.66 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.201 0.556- 21 1.64 17 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.922 0.429 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 1.58 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 0.393 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 0.840 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 1.67
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 0.674 0.577 0.648- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.584 0.680- 31 1.65 10 1.67
95 0.563 0.341 0.691- 30 1.61 31 1.63
96 0.541 0.266 0.582- 110 0.98 30 1.65
97 0.828 0.778 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.183 0.645 0.632- 114 0.97 10 1.63
100 0.642 0.523 0.761- 115 0.98 31 1.65
101 0.401 0.665 0.790- 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 0.226 0.559- 96 0.98
111 0.081 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 0.124 0.612 0.662- 99 0.97
115 0.742 0.532 0.763- 100 0.98
116 0.488 0.617 0.798- 101 0.99
117 0.392 0.666 0.749- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.301946180 0.087434860 0.608507740
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344516200 0.346143480 0.536441630
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337204430 0.588846590 0.620153530
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346072080 0.836995330 0.539571400
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813583680 0.122018030 0.616797320
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837836150 0.353027120 0.535911610
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.820990950 0.657014580 0.650163810
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841217480 0.856514860 0.544454110
0.965661370 0.386815740 0.650857280
0.541748660 0.213301700 0.648545270
0.574984750 0.507440620 0.696105000
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301268470 0.186246010 0.551987610
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359550740 0.435371700 0.595457350
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197743420 0.406857520 0.513543600
0.266469850 0.070596270 0.356161400
0.150533630 0.071201340 0.636974930
0.013143400 0.145037230 0.335993460
0.895573380 0.231175070 0.658477280
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.384297200 0.688108090 0.566679830
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375622390 0.944227930 0.591258800
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187007820 0.861872200 0.519467400
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923743460 0.537594400 0.679348960
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785044490 0.200714340 0.556048840
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922236890 0.428856420 0.585865110
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705377200 0.435729010 0.514376480
0.757940430 0.097847130 0.359697430
0.667729230 0.098245300 0.650784350
0.507396410 0.186302410 0.337791170
0.392654630 0.147782390 0.661875950
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.840050570 0.719151650 0.584957080
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886805480 0.978964910 0.593633280
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692749010 0.906515470 0.519174450
0.775356140 0.622372230 0.359647080
0.674448620 0.577334440 0.648011650
0.519321740 0.681792840 0.334086530
0.428913890 0.584490090 0.680385860
0.562977470 0.340830290 0.691194960
0.541097350 0.266390900 0.581683510
0.828493810 0.777803940 0.698567770
0.121942820 0.365698720 0.673092650
0.182642890 0.645370010 0.632042050
0.642240740 0.522913270 0.760541360
0.400636190 0.665067910 0.790140750
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
0.615636060 0.226333630 0.558957220
0.080512730 0.013814850 0.619133550
0.768546960 0.857046710 0.694894260
0.149348620 0.269015100 0.674984030
0.123745200 0.611902780 0.662476730
0.741731770 0.531989880 0.763459190
0.488140370 0.617411110 0.797753800
0.392121740 0.666201310 0.748519630
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
0.30194618 0.08743486 0.60850774
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34451620 0.34614348 0.53644163
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33720443 0.58884659 0.62015353
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34607208 0.83699533 0.53957140
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81358368 0.12201803 0.61679732
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83783615 0.35302712 0.53591161
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82099095 0.65701458 0.65016381
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84121748 0.85651486 0.54445411
0.96566137 0.38681574 0.65085728
0.54174866 0.21330170 0.64854527
0.57498475 0.50744062 0.69610500
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30126847 0.18624601 0.55198761
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35955074 0.43537170 0.59545735
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19774342 0.40685752 0.51354360
0.26646985 0.07059627 0.35616140
0.15053363 0.07120134 0.63697493
0.01314340 0.14503723 0.33599346
0.89557338 0.23117507 0.65847728
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38429720 0.68810809 0.56667983
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37562239 0.94422793 0.59125880
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18700782 0.86187220 0.51946740
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92374346 0.53759440 0.67934896
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78504449 0.20071434 0.55604884
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92223689 0.42885642 0.58586511
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70537720 0.43572901 0.51437648
0.75794043 0.09784713 0.35969743
0.66772923 0.09824530 0.65078435
0.50739641 0.18630241 0.33779117
0.39265463 0.14778239 0.66187595
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84005057 0.71915165 0.58495708
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88680548 0.97896491 0.59363328
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69274901 0.90651547 0.51917445
0.77535614 0.62237223 0.35964708
0.67444862 0.57733444 0.64801165
0.51932174 0.68179284 0.33408653
0.42891389 0.58449009 0.68038586
0.56297747 0.34083029 0.69119496
0.54109735 0.26639090 0.58168351
0.82849381 0.77780394 0.69856777
0.12194282 0.36569872 0.67309265
0.18264289 0.64537001 0.63204205
0.64224074 0.52291327 0.76054136
0.40063619 0.66506791 0.79014075
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
0.61563606 0.22633363 0.55895722
0.08051273 0.01381485 0.61913355
0.76854696 0.85704671 0.69489426
0.14934862 0.26901510 0.67498403
0.12374520 0.61190278 0.66247673
0.74173177 0.53198988 0.76345919
0.48814037 0.61741111 0.79775380
0.39212174 0.66620131 0.74851963
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94226020 0.85199325 14.25592461
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35707610 3.37293284 12.56758285
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28582787 5.73790960 14.52875845
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37223709 8.15595033 12.64090610
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92781972 1.18898273 14.45013024
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16414355 3.44000923 12.55516571
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.99999853 6.40216031 15.23182969
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19709231 8.34615488 12.75529666
9.40971340 3.76925635 15.24807608
5.27897230 2.07848002 15.19391105
5.60283540 4.94466378 16.30812519
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93565638 1.81484072 12.93178909
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50357747 4.24240116 13.95018425
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92687516 3.96454987 12.03113513
2.59656749 0.68791265 8.34403531
1.46684786 0.69380864 14.92284483
0.12807350 1.41328918 7.87154726
8.72675360 2.25264386 15.42659500
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.74471489 6.70514542 13.27599372
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66018477 9.20085910 13.85182196
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82226404 8.39835852 12.16991602
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.00125187 5.23849186 15.91557004
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64972472 1.95582476 13.02693429
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98657137 4.17891419 13.72546032
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87342116 4.24588291 12.05064757
7.38561409 0.95345375 8.42687629
6.50656729 0.95733364 15.24636750
4.94423299 1.81539030 7.91366344
3.82615236 1.44003890 15.50621796
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.18572157 7.00764381 13.70418728
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64131637 9.53934735 13.90745052
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75036803 8.83337682 12.16305288
7.55531834 6.06459417 8.42569670
6.57204318 5.62573153 15.18140957
5.06043722 6.64360761 7.82687232
4.17947420 5.69545847 15.93986220
5.48583262 3.32115941 16.19309434
5.27262573 2.59579817 13.62749513
8.07310880 7.57917049 16.36582217
1.18824986 3.56348535 15.76899921
1.77973077 6.28869190 14.80727889
6.25819929 5.09543424 17.81771961
3.90392724 6.48063454 18.51116465
0.99676949 1.09538308 2.51430055
1.93780809 2.90544392 1.70087768
0.92649540 5.96792467 2.56806614
2.03831052 7.68318292 1.66148755
5.76373692 0.82128296 2.53251112
6.70643616 2.57655665 1.67840749
5.76637091 5.69054207 2.53888369
6.75991990 7.42663661 1.66255421
5.99895477 2.20546732 13.09507088
0.78454181 0.13461632 14.50486269
7.48896751 8.35133740 16.27976036
1.45530074 2.62136922 15.81330986
1.20581283 5.96257650 15.52029284
7.22767172 5.18387963 17.88607760
4.75659597 6.01625143 18.68952075
3.82095971 6.49167875 17.53607837
--------------------------------------------------------------------------------------------------------
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 426162. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12096. 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 1356
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) : 0.4235393E+04 (-0.2386645E+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 = 45980.05005003
-Hartree energ DENC = -76084.14585017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09335905
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02095176
eigenvalues EBANDS = -1933.68522619
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.39320088 eV
energy without entropy = 4235.37224912 energy(sigma->0) = 4235.38621696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665355E+04 (-0.4566329E+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 = 45980.05005003
-Hartree energ DENC = -76084.14585017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09335905
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02184864
eigenvalues EBANDS = -6599.04075961
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.96143566 eV
energy without entropy = -429.98328430 energy(sigma->0) = -429.96871854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130677E+03 (-0.5108404E+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 = 45980.05005003
-Hartree energ DENC = -76084.14585017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09335905
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01178442
eigenvalues EBANDS = -7112.09836559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.02910586 eV
energy without entropy = -943.04089028 energy(sigma->0) = -943.03303400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1225281E+02 (-0.1220640E+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 = 45980.05005003
-Hartree energ DENC = -76084.14585017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09335905
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01174805
eigenvalues EBANDS = -7124.35113792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.28191456 eV
energy without entropy = -955.29366261 energy(sigma->0) = -955.28583057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4033333E+00 (-0.4028111E+00)
number of electron 559.9999761 magnetization
augmentation part 51.8978542 magnetization
Broyden mixing:
rms(total) = 0.81271E+01 rms(broyden)= 0.81215E+01
rms(prec ) = 0.84388E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.05005003
-Hartree energ DENC = -76084.14585017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09335905
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01174132
eigenvalues EBANDS = -7124.75446445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.68524782 eV
energy without entropy = -955.69698914 energy(sigma->0) = -955.68916160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081478E+03 (-0.4708138E+02)
number of electron 559.9999807 magnetization
augmentation part 42.2570914 magnetization
Broyden mixing:
rms(total) = 0.37639E+01 rms(broyden)= 0.37616E+01
rms(prec ) = 0.37966E+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 = 45980.05005003
-Hartree energ DENC = -77387.29897893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.04611460
PAW double counting = 45921.02857548 -45524.41221697
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5773.67976201
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.53745098 eV
energy without entropy = -847.54904680 energy(sigma->0) = -847.54131625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4646509E+00 (-0.1445926E+01)
number of electron 559.9999809 magnetization
augmentation part 41.5744604 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14612E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
1.2786 1.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.05005003
-Hartree energ DENC = -77594.23078056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.20474756
PAW double counting = 65601.14283471 -65204.21022632
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5577.75819238
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07280010 eV
energy without entropy = -847.08439596 energy(sigma->0) = -847.07666539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3333115E+00 (-0.9665195E-01)
number of electron 559.9999808 magnetization
augmentation part 41.7890258 magnetization
Broyden mixing:
rms(total) = 0.59358E+00 rms(broyden)= 0.59357E+00
rms(prec ) = 0.61080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5566
1.0860 1.0860 2.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.05005003
-Hartree energ DENC = -77689.52647790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.15148991
PAW double counting = 75633.98159888 -75237.10648221
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5486.01843417
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73948861 eV
energy without entropy = -846.75108447 energy(sigma->0) = -846.74335389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4436441E-01 (-0.4112835E-01)
number of electron 559.9999808 magnetization
augmentation part 41.7138907 magnetization
Broyden mixing:
rms(total) = 0.85858E-01 rms(broyden)= 0.85812E-01
rms(prec ) = 0.96294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5001
2.5210 1.0372 1.0372 1.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.05005003
-Hartree energ DENC = -77811.99530288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04587857
PAW double counting = 83473.56756524 -83077.27572150
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5368.81636049
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69512419 eV
energy without entropy = -846.70672005 energy(sigma->0) = -846.69898948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7012264E-02 (-0.7471838E-02)
number of electron 559.9999808 magnetization
augmentation part 41.6703112 magnetization
Broyden mixing:
rms(total) = 0.60202E-01 rms(broyden)= 0.60172E-01
rms(prec ) = 0.68199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3786
2.5531 1.6455 1.0250 1.0250 0.6443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.05005003
-Hartree energ DENC = -77834.86047734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60884425
PAW double counting = 83051.83834028 -82655.51111300
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5346.55654752
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70213646 eV
energy without entropy = -846.71373232 energy(sigma->0) = -846.70600174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5212696E-04 (-0.6749507E-03)
number of electron 559.9999808 magnetization
augmentation part 41.6839281 magnetization
Broyden mixing:
rms(total) = 0.34677E-01 rms(broyden)= 0.34674E-01
rms(prec ) = 0.43275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.5108 2.2030 1.0340 1.0340 1.0115 1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.05005003
-Hartree energ DENC = -77844.85954847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70572589
PAW double counting = 82846.34985739 -82449.94355495
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5336.73338106
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70208433 eV
energy without entropy = -846.71368019 energy(sigma->0) = -846.70594962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1295484E-02 (-0.6971189E-03)
number of electron 559.9999808 magnetization
augmentation part 41.6842369 magnetization
Broyden mixing:
rms(total) = 0.11969E-01 rms(broyden)= 0.11957E-01
rms(prec ) = 0.21034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
2.9327 2.5218 1.1423 1.1423 0.9027 0.9203 0.9203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.05005003
-Hartree energ DENC = -77861.20270480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84656295
PAW double counting = 82525.15875036 -82128.68768692
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5320.59711828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70337981 eV
energy without entropy = -846.71497567 energy(sigma->0) = -846.70724510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3460614E-02 (-0.4455914E-03)
number of electron 559.9999808 magnetization
augmentation part 41.6893961 magnetization
Broyden mixing:
rms(total) = 0.13568E-01 rms(broyden)= 0.13562E-01
rms(prec ) = 0.17683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
3.1210 2.5435 1.1338 1.1338 1.1457 1.1457 0.8988 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.05005003
-Hartree energ DENC = -77873.66546666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91694393
PAW double counting = 82414.22200419 -82017.69988609
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5308.25925267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70684043 eV
energy without entropy = -846.71843629 energy(sigma->0) = -846.71070571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4197249E-02 (-0.3063956E-03)
number of electron 559.9999808 magnetization
augmentation part 41.6895200 magnetization
Broyden mixing:
rms(total) = 0.96027E-02 rms(broyden)= 0.95942E-02
rms(prec ) = 0.12403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5813
3.4320 2.4757 2.0526 1.1477 1.1477 0.9069 1.0389 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.05005003
-Hartree energ DENC = -77880.88300511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94099160
PAW double counting = 82460.56096964 -82064.03607016
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5301.07274054
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71103768 eV
energy without entropy = -846.72263354 energy(sigma->0) = -846.71490296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4682369E-02 (-0.1202056E-03)
number of electron 559.9999808 magnetization
augmentation part 41.6866379 magnetization
Broyden mixing:
rms(total) = 0.36114E-02 rms(broyden)= 0.36051E-02
rms(prec ) = 0.55417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7000
4.7257 2.7467 2.4944 1.0910 1.0910 1.0701 1.0701 0.9144 0.9144 0.8824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.05005003
-Hartree energ DENC = -77888.87687462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97887125
PAW double counting = 82554.54963603 -82158.03437193
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5293.11179766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71572005 eV
energy without entropy = -846.72731591 energy(sigma->0) = -846.71958533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2399982E-02 (-0.4144017E-04)
number of electron 559.9999808 magnetization
augmentation part 41.6857798 magnetization
Broyden mixing:
rms(total) = 0.38114E-02 rms(broyden)= 0.38102E-02
rms(prec ) = 0.44887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7158
5.2908 2.8326 2.4721 1.0460 1.0460 1.0212 1.0212 1.2097 1.1343 0.9162
0.8837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.05005003
-Hartree energ DENC = -77893.24353764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98231585
PAW double counting = 82577.76309621 -82181.25103639
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.74777493
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71812003 eV
energy without entropy = -846.72971589 energy(sigma->0) = -846.72198531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1045538E-02 (-0.2564504E-04)
number of electron 559.9999808 magnetization
augmentation part 41.6859063 magnetization
Broyden mixing:
rms(total) = 0.27248E-02 rms(broyden)= 0.27227E-02
rms(prec ) = 0.31857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6976
5.5895 2.8215 2.4614 1.3310 1.1880 1.1880 1.0085 1.0085 1.0482 1.0482
0.8391 0.8391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.05005003
-Hartree energ DENC = -77894.41794902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97677866
PAW double counting = 82562.57543933 -82166.06421913
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.56803229
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71916557 eV
energy without entropy = -846.73076143 energy(sigma->0) = -846.72303085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.6626613E-03 (-0.3323426E-05)
number of electron 559.9999808 magnetization
augmentation part 41.6862061 magnetization
Broyden mixing:
rms(total) = 0.14226E-02 rms(broyden)= 0.14223E-02
rms(prec ) = 0.18121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8442
6.6983 3.1494 2.4908 2.4908 0.9638 0.9638 1.1778 1.1778 0.8716 1.0317
1.0317 0.9638 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.05005003
-Hartree energ DENC = -77895.08754257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97401600
PAW double counting = 82551.83187720 -82155.32114557
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.89585017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71982823 eV
energy without entropy = -846.73142409 energy(sigma->0) = -846.72369351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5978356E-03 (-0.4176472E-05)
number of electron 559.9999808 magnetization
augmentation part 41.6864664 magnetization
Broyden mixing:
rms(total) = 0.71490E-03 rms(broyden)= 0.71408E-03
rms(prec ) = 0.87806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8448
7.0721 3.3699 2.5778 2.4902 0.9803 0.9803 1.1981 1.1981 1.0233 1.0233
1.0912 1.0912 0.8659 0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.05005003
-Hartree energ DENC = -77895.85690902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97144764
PAW double counting = 82544.21986773 -82147.71011508
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.12353421
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72042606 eV
energy without entropy = -846.73202192 energy(sigma->0) = -846.72429135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.1078158E-03 (-0.3311859E-05)
number of electron 559.9999808 magnetization
augmentation part 41.6862720 magnetization
Broyden mixing:
rms(total) = 0.68790E-03 rms(broyden)= 0.68676E-03
rms(prec ) = 0.77121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8049
7.3061 3.5124 2.7992 2.4808 1.2281 1.2281 0.9762 0.9762 1.1789 1.0735
0.9244 0.9244 0.9485 0.8539 0.6635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.05005003
-Hartree energ DENC = -77896.02727536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97364645
PAW double counting = 82545.90375066 -82149.39380725
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.95566527
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72053388 eV
energy without entropy = -846.73212974 energy(sigma->0) = -846.72439917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4254629E-04 (-0.3147390E-06)
number of electron 559.9999808 magnetization
augmentation part 41.6863957 magnetization
Broyden mixing:
rms(total) = 0.58512E-03 rms(broyden)= 0.58508E-03
rms(prec ) = 0.63634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8109
7.3751 3.7117 2.7987 2.4455 1.6544 0.9632 0.9632 1.1990 1.1990 0.9794
0.9794 1.0516 1.0516 0.8638 0.8697 0.8697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.05005003
-Hartree energ DENC = -77896.08305248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97363496
PAW double counting = 82544.95296201 -82148.44195335
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.90098446
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72057642 eV
energy without entropy = -846.73217229 energy(sigma->0) = -846.72444171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2377292E-04 (-0.2250515E-06)
number of electron 559.9999808 magnetization
augmentation part 41.6864341 magnetization
Broyden mixing:
rms(total) = 0.25858E-03 rms(broyden)= 0.25845E-03
rms(prec ) = 0.29669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8882
7.7366 4.6183 2.9261 2.4949 2.2379 0.9772 0.9772 1.1677 1.1677 0.9789
0.9789 1.0251 1.0251 1.0832 1.0103 0.8475 0.8475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.05005003
-Hartree energ DENC = -77896.13071119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97411339
PAW double counting = 82547.37642751 -82150.86480810
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.85443869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72060020 eV
energy without entropy = -846.73219606 energy(sigma->0) = -846.72446548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1086930E-04 (-0.1584283E-06)
number of electron 559.9999808 magnetization
augmentation part 41.6863868 magnetization
Broyden mixing:
rms(total) = 0.11482E-03 rms(broyden)= 0.11464E-03
rms(prec ) = 0.13648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8896
7.7851 4.8106 2.8464 2.4805 2.4805 1.4931 0.9818 0.9818 1.1083 1.1083
1.1942 1.1942 0.9758 0.9758 0.9854 0.8742 0.8688 0.8688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.05005003
-Hartree energ DENC = -77896.19822991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97506161
PAW double counting = 82548.07092505 -82151.55900448
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.78818022
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72061107 eV
energy without entropy = -846.73220693 energy(sigma->0) = -846.72447635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2591762E-05 (-0.6996227E-07)
number of electron 559.9999808 magnetization
augmentation part 41.6863868 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.05005003
-Hartree energ DENC = -77896.22977441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97538013
PAW double counting = 82548.36822296 -82151.85652006
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.75673916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72061366 eV
energy without entropy = -846.73220952 energy(sigma->0) = -846.72447895
--------------------------------------------------------------------------------------------------------
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 -90.3318 2 -90.3133 3 -90.2260 4 -89.9553 5 -90.1073
6 -90.2286 7 -90.4488 8 -90.2072 9 -90.2568 10 -90.3108
11 -89.9275 12 -90.4718 13 -90.2159 14 -90.3960 15 -90.4725
16 -90.2955 17 -91.2335 18 -89.9687 19 -90.4171 20 -90.2003
21 -90.5041 22 -90.2618 23 -90.1875 24 -90.7227 25 -89.9476
26 -90.6011 27 -90.1940 28 -91.2355 29 -90.8552 30 -90.6121
31 -90.6584 32 -75.4399 33 -76.3454 34 -76.1624 35 -76.0337
36 -76.4532 37 -76.1498 38 -76.1548 39 -75.9280 40 -76.0651
41 -76.2710 42 -76.0745 43 -75.7739 44 -76.2129 45 -76.3505
46 -76.2152 47 -76.8007 48 -75.4684 49 -76.0141 50 -76.1143
51 -76.1645 52 -76.4205 53 -76.2329 54 -76.1699 55 -76.2075
56 -76.0528 57 -76.3442 58 -76.0541 59 -76.3771 60 -76.1410
61 -76.0918 62 -76.6323 63 -75.4685 64 -76.5263 65 -76.1441
66 -76.9769 67 -76.5047 68 -76.4497 69 -76.1293 70 -76.6503
71 -76.0763 72 -76.4018 73 -76.0607 74 -76.5732 75 -76.2895
76 -76.8352 77 -76.3047 78 -76.3994 79 -75.4934 80 -76.1334
81 -76.0996 82 -76.6136 83 -76.4868 84 -76.2645 85 -76.1719
86 -76.9828 87 -76.0520 88 -76.5812 89 -76.0428 90 -76.5244
91 -76.1977 92 -76.3037 93 -76.2058 94 -76.4511 95 -76.5402
96 -76.5430 97 -76.3956 98 -76.3927 99 -76.0528 100 -76.3994
101 -74.5095 102 -38.9273 103 -40.6608 104 -38.9630 105 -40.6141
106 -38.9404 107 -40.7075 108 -38.9683 109 -40.6867 110 -40.5114
111 -40.3716 112 -40.6393 113 -40.2545 114 -40.1614 115 -40.6160
116 -38.4459 117 -38.5468
E-fermi : -1.0940 XC(G=0): -6.1418 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8879 2.00000
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5 -21.6663 2.00000
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258 -3.1207 2.00000
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260 -3.0916 2.00000
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262 -3.0489 2.00000
263 -3.0312 2.00000
264 -3.0165 2.00000
265 -2.9962 2.00000
266 -2.9784 2.00000
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268 -2.8858 2.00000
269 -2.8570 2.00000
270 -2.8320 2.00000
271 -2.8208 2.00000
272 -2.7484 2.00000
273 -2.7060 2.00000
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275 -2.6580 2.00000
276 -2.5617 2.00000
277 -2.5054 2.00000
278 -2.4977 2.00000
279 -2.4272 2.00000
280 -1.2624 2.00010
281 2.4987 -0.00000
282 3.1299 -0.00000
283 3.6121 -0.00000
284 3.9815 -0.00000
285 4.3168 0.00000
286 4.4691 0.00000
287 4.5021 0.00000
288 4.5410 0.00000
289 4.5930 0.00000
290 4.8173 0.00000
291 4.8374 0.00000
292 5.0411 0.00000
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294 5.1823 0.00000
295 5.2284 0.00000
296 5.2824 0.00000
297 5.3168 0.00000
298 5.3867 0.00000
299 5.4464 0.00000
300 5.5004 0.00000
301 5.6020 0.00000
302 5.6129 0.00000
303 5.7132 0.00000
304 5.7362 0.00000
305 5.8509 0.00000
306 5.8834 0.00000
307 5.9341 0.00000
308 6.0102 0.00000
309 6.0670 0.00000
310 6.0924 0.00000
311 6.1946 0.00000
312 6.2136 0.00000
313 6.2267 0.00000
314 6.2365 0.00000
315 6.3158 0.00000
316 6.3360 0.00000
317 6.3604 0.00000
318 6.4146 0.00000
319 6.4276 0.00000
320 6.4821 0.00000
321 6.5173 0.00000
322 6.5574 0.00000
323 6.5870 0.00000
324 6.5922 0.00000
325 6.6212 0.00000
326 6.6504 0.00000
327 6.6577 0.00000
328 6.7525 0.00000
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330 6.7819 0.00000
331 6.7988 0.00000
332 6.8194 0.00000
333 6.8603 0.00000
334 6.8749 0.00000
335 6.9039 0.00000
336 6.9239 0.00000
337 6.9511 0.00000
338 7.0069 0.00000
339 7.0363 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9766 2.00000
3 -21.8201 2.00000
4 -21.7571 2.00000
5 -21.7186 2.00000
6 -21.6282 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.811 37.418 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.284 -0.000 0.000 7.989 -0.000 0.000
-0.000 -0.000 -0.000 4.284 -0.000 -0.000 7.989 -0.000
-0.001 -0.002 0.000 -0.000 4.284 0.000 -0.000 7.989
-0.004 -0.005 7.989 -0.000 0.000 14.910 -0.001 0.000
-0.001 -0.001 -0.000 7.989 -0.000 -0.001 14.909 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.909
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.199 0.017 0.075 -0.081 -0.008 -0.033
-7.077 3.881 -0.118 -0.012 -0.042 0.047 0.005 0.019
0.199 -0.118 5.979 0.059 -0.119 -1.968 -0.015 0.046
0.017 -0.012 0.059 6.441 0.022 -0.015 -2.147 -0.009
0.075 -0.042 -0.119 0.022 5.976 0.046 -0.009 -1.965
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-0.033 0.019 0.046 -0.009 -1.965 -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 57567.71051 57518.74770-69106.59664 -72.50987 419.65704 -162.93781
Hartree 67498.58777 67206.05295-56808.33451 0.85985 460.41347 -107.15141
E(xc) -2611.05317 -2609.63245 -2611.12956 0.63422 -0.11567 -0.48080
Local ************************118009.63713 80.89618 -900.22480 236.01552
n-local -800.37732 -794.82791 -781.80029 -10.79162 -5.37908 1.38567
augment 335.33633 332.12516 329.93999 0.67179 1.84071 1.98387
Kinetic 10529.74364 10478.94650 10443.46213 8.63276 28.15688 27.93954
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.6671458 -23.2406419 -41.2245562 8.3933081 4.3485464 -3.2454179
in kB -12.7246140 -16.7388780 -29.6916418 6.0452100 3.1320042 -2.3374851
external PRESSURE = -19.7183779 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.122E+03 -.116E+03 -.741E+03 -.152E+03 0.133E+03 0.773E+03 0.295E+02 -.171E+02 -.306E+02 -.544E-03 0.345E-03 0.813E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.380E-05 -.191E-04 -.288E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.705E-05 -.193E-04 -.935E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.181E-04 0.125E-04 -.158E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.546E-05 0.307E-04 -.123E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.174E-06 -.259E-04 -.156E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.135E-04 -.280E-04 -.626E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.162E-04 -.414E-05 0.210E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.280E-05 0.415E-04 -.877E-04
-.332E+02 0.389E+02 -.269E+02 0.390E+02 -.419E+02 0.224E+02 -.574E+01 0.303E+01 0.445E+01 0.235E-04 -.374E-04 0.204E-04
0.454E+02 0.550E+02 -.965E+02 -.513E+02 -.597E+02 0.932E+02 0.582E+01 0.468E+01 0.330E+01 0.261E-04 -.247E-04 0.882E-04
0.463E+02 -.764E+02 -.146E+03 -.512E+02 0.830E+02 0.146E+03 0.490E+01 -.668E+01 0.467E+00 -.899E-05 -.707E-04 0.112E-03
-.242E+02 0.749E+02 -.163E+03 0.266E+02 -.826E+02 0.163E+03 -.239E+01 0.775E+01 -.487E+00 0.172E-04 0.298E-04 0.178E-03
0.381E+02 -.261E+01 -.194E+03 -.430E+02 -.124E+00 0.200E+03 0.507E+01 0.263E+01 -.606E+01 -.159E-05 0.383E-04 0.192E-03
-.915E+02 -.657E+01 -.156E+03 0.994E+02 0.743E+01 0.157E+03 -.811E+01 -.733E+00 -.856E+00 0.186E-04 0.462E-04 0.979E-04
-.510E+02 0.203E+02 -.141E+03 0.573E+02 -.236E+02 0.142E+03 -.676E+01 0.365E+01 -.170E+01 -.959E-04 0.472E-04 0.990E-04
0.294E+02 -.312E+02 -.694E+02 -.304E+02 0.314E+02 0.617E+02 0.961E+00 -.224E+00 0.803E+01 -.604E-04 0.591E-04 0.191E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.345E+02 0.997E+02 0.782E-13 0.643E-12 -.189E-11 0.138E+03 0.345E+02 -.997E+02 -.477E-03 0.566E-03 0.205E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.022074 0.076071 0.042234
3.63426 1.19171 7.19257 -0.078607 -0.055674 -0.088646
2.94226 0.85199 14.25592 -0.061242 -0.079888 -0.129282
0.97123 3.85722 3.50329 -0.011768 -0.027952 -0.037846
0.90298 3.70573 10.83359 -0.067457 0.505569 -0.576148
3.41744 3.59745 5.35298 -0.004757 0.009196 -0.093859
3.35708 3.37293 12.56758 0.049465 0.006091 0.064051
1.24822 6.13428 8.94548 -0.100935 -0.211312 0.205841
3.69168 6.06675 7.18110 -0.034966 0.005798 0.022067
3.28583 5.73791 14.52876 -0.080449 -0.040286 -0.163941
1.09875 8.71490 3.43082 -0.002283 -0.011939 -0.052993
0.85291 8.51974 10.85694 0.461739 -0.211824 -0.007535
3.49687 8.47842 5.34982 -0.013161 -0.033700 -0.098668
3.37224 8.15595 12.64091 0.052633 -0.025371 0.003925
6.08082 1.67149 9.05690 0.018720 -0.049794 -0.229023
8.46497 0.94761 7.21716 0.070140 -0.028960 -0.126002
7.92782 1.18898 14.45013 0.072116 0.014002 0.009145
5.80672 3.57953 3.47663 0.043237 -0.015931 -0.026630
5.83939 4.12208 10.79654 -0.267594 0.852681 -0.217964
8.24510 3.37049 5.37307 0.016693 0.060000 -0.097691
8.16414 3.44001 12.55517 0.039291 0.042897 -0.033340
6.15272 6.59847 9.01979 -0.060196 -0.082421 0.099475
8.52731 5.87548 7.14392 0.060432 0.014349 0.006749
8.00000 6.40216 15.23183 -0.180414 -0.072496 -0.020127
5.87792 8.45681 3.45466 0.041591 -0.007056 -0.017017
5.74215 8.99612 10.84903 0.345857 -0.651658 0.575847
8.34349 8.26946 5.30158 -0.001070 0.011808 -0.120845
8.19709 8.34615 12.75530 0.028679 0.095739 -0.023776
9.40971 3.76926 15.24808 0.076562 -0.048998 -0.047946
5.27897 2.07848 15.19391 -0.000249 0.072929 -0.006298
5.60284 4.94466 16.30813 0.294440 -0.089589 -0.242721
0.68906 0.15158 2.41805 -0.010727 -0.018462 0.024905
0.78567 0.28331 10.26951 -0.110971 -0.018249 -0.015736
2.92915 2.34931 6.28508 0.005367 0.004819 0.041102
2.93566 1.81484 12.93179 -0.041246 0.013051 -0.046195
1.49618 2.62137 2.51760 0.004453 0.039728 0.015346
1.51343 2.69829 9.71899 -0.026891 -0.154147 -0.060044
4.06631 4.77389 6.27283 0.021311 -0.067402 -0.002270
3.50358 4.24240 13.95018 -0.005965 -0.011890 -0.081349
4.52441 3.01355 4.30959 0.029414 -0.022112 0.018863
4.36128 3.65678 11.25752 -0.524151 -0.657367 1.254251
2.16173 4.24702 4.55125 -0.037103 0.020490 0.025839
1.92688 3.96455 12.03114 0.030763 0.015482 0.018059
2.59657 0.68791 8.34404 0.018750 -0.004083 -0.007509
1.46685 0.69381 14.92284 -0.078670 0.002037 0.021208
0.12807 1.41329 7.87155 -0.029896 0.026627 -0.014230
8.72675 2.25264 15.42660 -0.002229 0.006910 0.036046
0.48642 5.07362 2.56712 -0.004709 -0.018198 0.028722
0.68239 5.13945 10.10047 -0.272614 0.155731 -0.449972
2.99592 7.23511 6.28094 -0.014469 0.045067 -0.000074
3.74471 6.70515 13.27599 0.127109 0.080893 0.023143
1.60715 7.43449 2.49554 0.003321 0.003692 0.026463
1.39514 7.58721 9.65202 -0.043723 0.127667 0.025856
4.10124 9.67208 6.28252 0.020186 -0.023403 0.030342
3.66018 9.20086 13.85182 0.011294 -0.014543 -0.023478
4.63566 7.89038 4.34491 0.010373 0.002968 0.038654
4.27747 8.48321 11.32740 0.095299 -0.122226 0.075189
2.26703 9.11407 4.49902 -0.014096 0.024487 0.039608
1.82226 8.39836 12.16992 0.068505 -0.139674 0.009955
2.69151 5.62938 8.39388 0.059406 0.020090 -0.060059
0.27148 6.26216 7.65740 -0.008999 0.062045 -0.069765
9.00125 5.23849 15.91557 0.126009 0.045592 0.086388
5.42859 9.62889 2.44543 0.011248 -0.013878 0.018022
5.59987 0.78541 10.34024 0.073665 -0.057562 0.249917
7.95691 1.90265 6.00586 -0.026542 0.020933 0.047136
7.64972 1.95582 13.02693 -0.000546 0.030845 -0.012175
6.33020 2.31104 2.53359 -0.014801 0.026055 0.013309
6.41125 3.16724 9.60722 0.081569 -0.051114 0.200289
8.55761 4.33848 6.64003 -0.012212 -0.084674 -0.025601
8.98657 4.17891 13.72546 0.063572 -0.018544 -0.002381
9.49345 3.21236 4.35201 0.047155 -0.032617 0.008850
9.21417 3.18482 11.40914 1.081387 -0.319301 -1.701937
6.97112 3.95283 4.55476 -0.039474 0.013156 0.021368
6.87342 4.24588 12.05065 -0.000859 -0.001182 -0.017560
7.38561 0.95345 8.42688 -0.092542 0.026422 0.088129
6.50657 0.95733 15.24637 0.020292 -0.145115 -0.041912
4.94423 1.81539 7.91366 0.079952 0.016955 0.094540
3.82615 1.44004 15.50622 0.006732 0.001972 0.013759
5.39188 4.76836 2.47371 -0.007290 -0.005261 -0.003319
5.71996 5.64559 10.25988 -0.195239 0.060072 -0.330030
8.04192 6.78240 5.88734 -0.033003 0.037179 0.011356
8.18572 7.00764 13.70419 0.180363 -0.021711 0.019069
6.37031 7.17392 2.51569 0.011512 0.020419 0.019170
6.31022 8.09821 9.62411 -0.002955 0.126872 -0.041424
8.65981 9.20799 6.59356 0.012044 -0.020760 0.028842
8.64132 9.53935 13.90745 0.011204 -0.009601 -0.000920
9.59077 8.13619 4.28109 0.058942 -0.028085 0.026357
9.11864 8.07752 11.38299 -0.672728 0.445740 1.613173
7.07350 8.86620 4.48648 -0.048985 0.038785 0.006758
6.75037 8.83338 12.16305 -0.018201 0.010178 -0.026198
7.55532 6.06459 8.42570 -0.023761 -0.006842 0.003926
6.57204 5.62573 15.18141 -0.064174 -0.230057 -0.133556
5.06044 6.64361 7.82687 0.012269 0.021780 -0.037450
4.17947 5.69546 15.93986 -0.160047 0.057504 -0.133960
5.48583 3.32116 16.19309 0.206345 0.077848 -0.076788
5.27263 2.59580 13.62750 -0.027441 -0.128801 -0.084473
8.07311 7.57917 16.36582 0.035838 -0.020464 -0.020041
1.18825 3.56349 15.76900 -0.019979 -0.046977 -0.024253
1.77973 6.28869 14.80728 0.045977 0.130988 0.131120
6.25820 5.09543 17.81772 -0.377594 0.393680 -0.106328
3.90393 6.48063 18.51116 0.154105 0.020984 0.516862
0.99677 1.09538 2.51430 0.003372 -0.015871 -0.014568
1.93781 2.90544 1.70088 0.007616 -0.015777 -0.006642
0.92650 5.96792 2.56807 0.010243 0.010790 -0.012694
2.03831 7.68318 1.66149 0.000603 -0.016445 0.001887
5.76374 0.82128 2.53251 0.003417 -0.015006 -0.029216
6.70644 2.57656 1.67841 0.000105 -0.012079 0.000497
5.76637 5.69054 2.53888 0.013761 0.017984 -0.012847
6.75992 7.42664 1.66255 0.003893 -0.020131 0.001929
5.99895 2.20547 13.09507 0.036559 -0.044791 -0.104741
0.78454 0.13462 14.50486 -0.053865 -0.029145 -0.018469
7.48897 8.35134 16.27976 0.015126 -0.030424 -0.006503
1.45530 2.62137 15.81331 0.001523 0.024052 -0.000828
1.20581 5.96258 15.52029 0.164754 -0.096086 0.214029
7.22767 5.18388 17.88608 -0.224254 0.131749 -0.063529
4.75660 6.01625 18.68952 -0.466567 0.350143 -0.136991
3.82096 6.49168 17.53608 -0.005704 -0.022683 0.296757
-----------------------------------------------------------------------------------
total drift: 0.051620 0.089888 0.009534
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7206136580 eV
energy without entropy= -846.7322095203 energy(sigma->0) = -846.72447895
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.991 0.508 2.131
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.470 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.958 0.485 2.061
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.620 0.975 0.507 2.102
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.478 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.948 0.472 2.040
25 0.629 0.982 0.500 2.112
26 0.616 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.442 1.946
29 0.624 0.958 0.475 2.057
30 0.630 0.987 0.504 2.121
31 0.621 0.959 0.482 2.061
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 2.979 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 1.235 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.222
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.984 0.005 4.223
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 2.996 0.005 4.234
58 1.234 2.992 0.005 4.231
59 1.233 2.989 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.197
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 2.997 0.007 4.245
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 1.240 2.958 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.245 2.973 0.008 4.226
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 2.977 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.205
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 1.239 2.988 0.006 4.234
93 1.231 3.007 0.005 4.242
94 1.236 2.970 0.006 4.211
95 1.234 2.999 0.005 4.238
96 1.246 2.985 0.011 4.241
97 1.243 2.956 0.011 4.209
98 1.246 2.957 0.011 4.213
99 1.240 2.969 0.010 4.219
100 1.238 2.961 0.010 4.209
101 1.247 2.936 0.015 4.198
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
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 0.157
115 0.149 0.006 0.000 0.155
116 0.152 0.006 0.000 0.157
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.11 239.34 16.12 363.58
total amount of memory used by VASP MPI-rank0 426162. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12096. 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): 1082.117
User time (sec): 885.627
System time (sec): 196.491
Elapsed time (sec): 1082.998
Maximum memory used (kb): 942620.
Average memory used (kb): N/A
Minor page faults: 306541
Major page faults: 0
Voluntary context switches: 23661