iterations/neb0_image03_iter82_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 2025.07.02 04:14:43
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 0.299 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.345 0.536- 39 1.64 43 1.64 35 1.66 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 0.338 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.837 0.539- 51 1.62 57 1.62 55 1.62 59 1.63
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.355 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 0.823 0.654 0.649- 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 1.67
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.858 0.544- 82 1.64 90 1.64 88 1.67 86 1.72
29 0.967 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.542 0.212 0.647- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.577 0.509 0.692- 92 1.63 95 1.64 100 1.64 94 1.64
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 0.297 0.186 0.551- 3 1.64 7 1.66
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.359 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 0.408 0.513- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.070 0.636- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 17 1.65 29 1.68
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.387 0.689 0.566- 14 1.62 10 1.64
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.591- 3 1.62 14 1.62
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.857 0.519- 14 1.63 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 0.537 0.680- 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 0.203 0.557- 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 0.926 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 0.706 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.096 0.650- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.391 0.150 0.661- 30 1.62 3 1.65
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.847 0.720 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 0.888 0.980 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 0.906 0.519- 28 1.64 26 1.67
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.679 0.570 0.642- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.587 0.678- 31 1.64 10 1.66
95 0.571 0.341 0.689- 30 1.61 31 1.64
96 0.537 0.259 0.579- 110 0.98 30 1.65
97 0.826 0.773 0.698- 112 0.97 24 1.64
98 0.124 0.365 0.672- 113 0.98 29 1.62
99 0.186 0.649 0.635- 114 0.97 10 1.63
100 0.633 0.547 0.756- 115 0.97 31 1.64
101 0.397 0.652 0.797- 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 0.615 0.224 0.557- 96 0.98
111 0.077 0.013 0.619- 45 0.98
112 0.770 0.855 0.694- 97 0.97
113 0.151 0.268 0.675- 98 0.98
114 0.138 0.610 0.668- 99 0.97
115 0.732 0.545 0.760- 100 0.97
116 0.494 0.629 0.802- 101 0.98
117 0.391 0.658 0.756- 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
0.299374820 0.087308250 0.607656680
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344328120 0.344878520 0.536080080
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337584700 0.589448520 0.618867190
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346220940 0.836583240 0.539297960
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814063970 0.123228880 0.617066250
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838755720 0.354862030 0.536028960
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.822931150 0.653953990 0.648677250
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.842238960 0.857548980 0.544402160
0.967446910 0.386983590 0.650888080
0.541861900 0.212362610 0.647219870
0.576676260 0.509297760 0.691561100
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.296748890 0.185646040 0.550922040
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358923630 0.435328880 0.594662710
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.198175970 0.407596650 0.513285340
0.266469850 0.070596270 0.356161400
0.147951350 0.070400610 0.636254990
0.013143400 0.145037230 0.335993460
0.894918930 0.232362790 0.659129340
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.386901670 0.688561000 0.566139280
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.374103360 0.944367970 0.590871240
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186892810 0.856522970 0.519285830
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925406170 0.536945060 0.679917590
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785314190 0.203263290 0.556663820
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.925788540 0.429336940 0.585643770
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705576900 0.436296090 0.514346640
0.757940430 0.097847130 0.359697430
0.667274700 0.096302390 0.650013750
0.507396410 0.186302410 0.337791170
0.390964120 0.150207950 0.660805070
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.847203960 0.719980790 0.584532710
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.887576380 0.980304760 0.593570490
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692972570 0.906426840 0.519221000
0.775356140 0.622372230 0.359647080
0.678907540 0.569529100 0.642250600
0.519321740 0.681792840 0.334086530
0.430433990 0.586601510 0.678415890
0.571215870 0.341422710 0.688693120
0.537274940 0.258809180 0.579415860
0.825896380 0.772947410 0.698019240
0.124113150 0.364936970 0.672284920
0.186137690 0.648589450 0.635175490
0.633241540 0.546923680 0.755621710
0.397130530 0.651500290 0.797116050
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
0.615389300 0.223971560 0.557146240
0.077273920 0.012718330 0.618795540
0.769644150 0.854762850 0.694378040
0.150744510 0.268206340 0.674655350
0.138492230 0.609651200 0.667955260
0.732303210 0.544598080 0.760300290
0.494174750 0.629476950 0.802176610
0.391192410 0.658440480 0.755763840
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
0.29937482 0.08730825 0.60765668
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34432812 0.34487852 0.53608008
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33758470 0.58944852 0.61886719
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34622094 0.83658324 0.53929796
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81406397 0.12322888 0.61706625
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83875572 0.35486203 0.53602896
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82293115 0.65395399 0.64867725
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84223896 0.85754898 0.54440216
0.96744691 0.38698359 0.65088808
0.54186190 0.21236261 0.64721987
0.57667626 0.50929776 0.69156110
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29674889 0.18564604 0.55092204
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35892363 0.43532888 0.59466271
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19817597 0.40759665 0.51328534
0.26646985 0.07059627 0.35616140
0.14795135 0.07040061 0.63625499
0.01314340 0.14503723 0.33599346
0.89491893 0.23236279 0.65912934
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38690167 0.68856100 0.56613928
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37410336 0.94436797 0.59087124
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18689281 0.85652297 0.51928583
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92540617 0.53694506 0.67991759
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78531419 0.20326329 0.55666382
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92578854 0.42933694 0.58564377
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70557690 0.43629609 0.51434664
0.75794043 0.09784713 0.35969743
0.66727470 0.09630239 0.65001375
0.50739641 0.18630241 0.33779117
0.39096412 0.15020795 0.66080507
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84720396 0.71998079 0.58453271
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88757638 0.98030476 0.59357049
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69297257 0.90642684 0.51922100
0.77535614 0.62237223 0.35964708
0.67890754 0.56952910 0.64225060
0.51932174 0.68179284 0.33408653
0.43043399 0.58660151 0.67841589
0.57121587 0.34142271 0.68869312
0.53727494 0.25880918 0.57941586
0.82589638 0.77294741 0.69801924
0.12411315 0.36493697 0.67228492
0.18613769 0.64858945 0.63517549
0.63324154 0.54692368 0.75562171
0.39713053 0.65150029 0.79711605
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
0.61538930 0.22397156 0.55714624
0.07727392 0.01271833 0.61879554
0.76964415 0.85476285 0.69437804
0.15074451 0.26820634 0.67465535
0.13849223 0.60965120 0.66795526
0.73230321 0.54459808 0.76030029
0.49417475 0.62947695 0.80217661
0.39119241 0.65844048 0.75576384
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.91720405 0.85075953 14.23598625
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35524339 3.36060666 12.55911257
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28953334 5.74377500 14.49862249
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37368763 8.15193480 12.63450003
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93249982 1.20078164 14.45643064
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.17310414 3.45788918 12.55791495
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.01890446 6.37233694 15.19700304
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20704594 8.35623168 12.75407960
9.42711227 3.77089194 15.24879765
5.28007575 2.06932923 15.16286000
5.61931801 4.96276035 16.20167215
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.89161614 1.80899442 12.90682526
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49746671 4.24198391 13.93156768
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.93109007 3.97175219 12.02508469
2.59656749 0.68791265 8.34403531
1.44168530 0.68600607 14.90597830
0.12807350 1.41328918 7.87154726
8.72037643 2.26421738 15.44187126
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77009368 6.70955872 13.26332989
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.64538285 9.20222370 13.84274233
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82114335 8.34623391 12.16566225
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01745385 5.23216449 15.92889172
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65235277 1.98066254 13.04134184
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.02117979 4.18359653 13.72027484
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87536710 4.25140872 12.04994849
7.38561409 0.95345375 8.42687629
6.50213820 0.93840130 15.22831413
4.94423299 1.81539030 7.91366344
3.80967949 1.46367433 15.48112972
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.25542649 7.01572321 13.69424528
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64882827 9.55240328 13.90597950
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75254647 8.83251319 12.16414344
7.55531834 6.06459417 8.42569670
6.61549232 5.54967380 15.04644154
5.06043722 6.64360761 7.82687232
4.19428654 5.71603283 15.89371038
5.56611023 3.32693214 16.13448203
5.23537894 2.52191947 13.57436936
8.04779861 7.53184691 16.35297139
1.20939825 3.55606262 15.75007597
1.81378522 6.32006315 14.88068812
6.17050820 5.32939935 17.70246362
3.86976697 6.34842731 18.67457974
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
5.99655026 2.18245055 13.05264382
0.75298180 0.12393148 14.49694390
7.49965888 8.32908273 16.26766652
1.46890274 2.61348840 15.80560965
1.34951261 5.94063638 15.64864209
7.13579682 5.30673796 17.81207190
4.81539690 6.13382483 18.79313692
3.81190402 6.41605474 17.70579340
--------------------------------------------------------------------------------------------------------
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 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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 1348
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) : 0.4236674E+04 (-0.2386777E+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 = 46312.75634483
-Hartree energ DENC = -76415.52829593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17038814
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01812587
eigenvalues EBANDS = -1933.80204944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.67442987 eV
energy without entropy = 4236.65630400 energy(sigma->0) = 4236.66838791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4668097E+04 (-0.4567711E+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 = 46312.75634483
-Hartree energ DENC = -76415.52829593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17038814
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02511597
eigenvalues EBANDS = -6601.90653657
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.42306716 eV
energy without entropy = -431.44818312 energy(sigma->0) = -431.43143915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5118557E+03 (-0.5096599E+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 = 46312.75634483
-Hartree energ DENC = -76415.52829593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17038814
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01252507
eigenvalues EBANDS = -7113.74959740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.27871889 eV
energy without entropy = -943.29124396 energy(sigma->0) = -943.28289391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215107E+02 (-0.1210599E+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 = 46312.75634483
-Hartree energ DENC = -76415.52829593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17038814
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01240743
eigenvalues EBANDS = -7125.90054808
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.42978721 eV
energy without entropy = -955.44219464 energy(sigma->0) = -955.43392302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3992219E+00 (-0.3987091E+00)
number of electron 559.9999696 magnetization
augmentation part 51.8836623 magnetization
Broyden mixing:
rms(total) = 0.81259E+01 rms(broyden)= 0.81202E+01
rms(prec ) = 0.84372E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.75634483
-Hartree energ DENC = -76415.52829593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17038814
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01237805
eigenvalues EBANDS = -7126.29974055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.82900906 eV
energy without entropy = -955.84138711 energy(sigma->0) = -955.83313508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079831E+03 (-0.4702228E+02)
number of electron 559.9999741 magnetization
augmentation part 42.2480316 magnetization
Broyden mixing:
rms(total) = 0.37649E+01 rms(broyden)= 0.37626E+01
rms(prec ) = 0.37975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
1.1354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.75634483
-Hartree energ DENC = -77718.04339965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.08319693
PAW double counting = 45926.02282747 -45529.38719924
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5776.00642146
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.84588432 eV
energy without entropy = -847.85748013 energy(sigma->0) = -847.84974959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4658173E+00 (-0.1443897E+01)
number of electron 559.9999744 magnetization
augmentation part 41.5672554 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= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.75634483
-Hartree energ DENC = -77925.43505389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.26435522
PAW double counting = 65625.02850564 -65228.07215188
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5579.65083375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.38006698 eV
energy without entropy = -847.39166283 energy(sigma->0) = -847.38393226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3354261E+00 (-0.9662915E-01)
number of electron 559.9999743 magnetization
augmentation part 41.7804363 magnetization
Broyden mixing:
rms(total) = 0.59295E+00 rms(broyden)= 0.59293E+00
rms(prec ) = 0.61021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
1.0865 1.0865 2.4986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.75634483
-Hartree energ DENC = -78021.03092712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.22508671
PAW double counting = 75672.57047178 -75275.67421175
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5487.62017214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04464083 eV
energy without entropy = -847.05623669 energy(sigma->0) = -847.04850612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4744672E-01 (-0.4066583E-01)
number of electron 559.9999744 magnetization
augmentation part 41.7056262 magnetization
Broyden mixing:
rms(total) = 0.85399E-01 rms(broyden)= 0.85352E-01
rms(prec ) = 0.95996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
2.5216 1.0372 1.0372 1.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.75634483
-Hartree energ DENC = -78143.74595285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12899199
PAW double counting = 83510.51285107 -83114.18990771
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5370.18828829
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99719411 eV
energy without entropy = -847.00878997 energy(sigma->0) = -847.00105940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6683615E-02 (-0.7366028E-02)
number of electron 559.9999744 magnetization
augmentation part 41.6623250 magnetization
Broyden mixing:
rms(total) = 0.59756E-01 rms(broyden)= 0.59726E-01
rms(prec ) = 0.67900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
2.5542 1.6544 1.0263 1.0263 0.6475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.75634483
-Hartree energ DENC = -78166.50630250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68570657
PAW double counting = 83089.13418574 -82692.77543111
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5348.02714811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00387773 eV
energy without entropy = -847.01547359 energy(sigma->0) = -847.00774301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5083357E-04 (-0.6770859E-03)
number of electron 559.9999744 magnetization
augmentation part 41.6759674 magnetization
Broyden mixing:
rms(total) = 0.34039E-01 rms(broyden)= 0.34036E-01
rms(prec ) = 0.42786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
2.5046 2.2386 1.0351 1.0351 1.0063 1.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.75634483
-Hartree energ DENC = -78176.80595343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78684079
PAW double counting = 82878.30494605 -82481.86558336
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5337.90929030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00392856 eV
energy without entropy = -847.01552442 energy(sigma->0) = -847.00779385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1500052E-02 (-0.6912514E-03)
number of electron 559.9999744 magnetization
augmentation part 41.6760592 magnetization
Broyden mixing:
rms(total) = 0.11861E-01 rms(broyden)= 0.11849E-01
rms(prec ) = 0.20907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
2.9476 2.5227 1.1462 1.1462 0.9034 0.9194 0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.75634483
-Hartree energ DENC = -78193.34748763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92909305
PAW double counting = 82555.58367449 -82159.07917572
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5321.57664449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00542861 eV
energy without entropy = -847.01702448 energy(sigma->0) = -847.00929390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.3791395E-02 (-0.4539232E-03)
number of electron 559.9999744 magnetization
augmentation part 41.6813121 magnetization
Broyden mixing:
rms(total) = 0.13510E-01 rms(broyden)= 0.13504E-01
rms(prec ) = 0.17581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
3.1232 2.5422 1.1335 1.1335 1.1478 1.1478 0.8951 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.75634483
-Hartree energ DENC = -78205.74846114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99775960
PAW double counting = 82453.12725472 -82056.57283874
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5309.29804613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00922001 eV
energy without entropy = -847.02081587 energy(sigma->0) = -847.01308529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4403273E-02 (-0.2989714E-03)
number of electron 559.9999744 magnetization
augmentation part 41.6811425 magnetization
Broyden mixing:
rms(total) = 0.93804E-02 rms(broyden)= 0.93720E-02
rms(prec ) = 0.12181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5795
3.4511 2.4807 2.0476 1.1327 1.1327 0.9034 1.0426 1.0125 1.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.75634483
-Hartree energ DENC = -78212.92313015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02178070
PAW double counting = 82503.64590493 -82107.09011924
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5302.15317120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01362328 eV
energy without entropy = -847.02521914 energy(sigma->0) = -847.01748857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.4566581E-02 (-0.1078486E-03)
number of electron 559.9999744 magnetization
augmentation part 41.6787338 magnetization
Broyden mixing:
rms(total) = 0.33510E-02 rms(broyden)= 0.33449E-02
rms(prec ) = 0.53923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7039
4.7754 2.7533 2.4937 1.0875 1.0875 1.0728 1.0728 0.9084 0.9084 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.75634483
-Hartree energ DENC = -78220.62507325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05622266
PAW double counting = 82591.64494305 -82195.09730735
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5294.48208666
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01818986 eV
energy without entropy = -847.02978572 energy(sigma->0) = -847.02205515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2497647E-02 (-0.4373774E-04)
number of electron 559.9999744 magnetization
augmentation part 41.6775928 magnetization
Broyden mixing:
rms(total) = 0.36564E-02 rms(broyden)= 0.36550E-02
rms(prec ) = 0.43498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7204
5.3278 2.8316 2.4695 1.0506 1.0506 1.2735 1.0113 1.0113 1.0909 0.8629
0.9441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.75634483
-Hartree energ DENC = -78225.11131327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06135373
PAW double counting = 82617.78306749 -82221.23965805
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.99924909
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02068751 eV
energy without entropy = -847.03228337 energy(sigma->0) = -847.02455280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1115892E-02 (-0.2155839E-04)
number of electron 559.9999744 magnetization
augmentation part 41.6776440 magnetization
Broyden mixing:
rms(total) = 0.25640E-02 rms(broyden)= 0.25622E-02
rms(prec ) = 0.30379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7059
5.6047 2.8229 2.4533 1.4515 1.0149 1.0149 1.1638 1.1638 1.0478 1.0478
0.8429 0.8429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.75634483
-Hartree energ DENC = -78226.28087483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05594635
PAW double counting = 82601.26814043 -82204.72550190
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.82462514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02180340 eV
energy without entropy = -847.03339926 energy(sigma->0) = -847.02566869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.6973254E-03 (-0.3111343E-05)
number of electron 559.9999744 magnetization
augmentation part 41.6779493 magnetization
Broyden mixing:
rms(total) = 0.13873E-02 rms(broyden)= 0.13871E-02
rms(prec ) = 0.17693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8498
6.7355 3.1628 2.4947 2.4947 0.9741 0.9741 1.1760 1.1760 0.8742 1.0200
1.0200 0.9730 0.9730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.75634483
-Hartree energ DENC = -78226.95855959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05274462
PAW double counting = 82590.46319304 -82193.92082486
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.14416562
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02250073 eV
energy without entropy = -847.03409659 energy(sigma->0) = -847.02636601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.5639270E-03 (-0.4228873E-05)
number of electron 559.9999744 magnetization
augmentation part 41.6782795 magnetization
Broyden mixing:
rms(total) = 0.67859E-03 rms(broyden)= 0.67771E-03
rms(prec ) = 0.84572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8552
7.0686 3.4523 2.6202 2.4882 0.9902 0.9902 1.1967 1.1967 1.0186 1.0186
1.0991 1.0991 0.8671 0.8671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.75634483
-Hartree energ DENC = -78227.70005076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05047657
PAW double counting = 82584.60887100 -82188.06722286
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.40025030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02306465 eV
energy without entropy = -847.03466052 energy(sigma->0) = -847.02692994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.1149293E-03 (-0.2983685E-05)
number of electron 559.9999744 magnetization
augmentation part 41.6779891 magnetization
Broyden mixing:
rms(total) = 0.66588E-03 rms(broyden)= 0.66487E-03
rms(prec ) = 0.74384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8274
7.3552 3.6292 2.8268 2.4809 1.2285 1.2285 0.9816 0.9816 1.2521 1.0214
1.0214 0.9104 0.9104 0.7918 0.7918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.75634483
-Hartree energ DENC = -78227.89243933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05316168
PAW double counting = 82585.84696711 -82189.30536513
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.21061560
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02317958 eV
energy without entropy = -847.03477545 energy(sigma->0) = -847.02704487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3843618E-04 (-0.3739523E-06)
number of electron 559.9999744 magnetization
augmentation part 41.6781432 magnetization
Broyden mixing:
rms(total) = 0.58785E-03 rms(broyden)= 0.58781E-03
rms(prec ) = 0.63434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8282
7.3891 3.8170 2.8229 2.4508 1.7951 0.9703 0.9703 1.1845 1.1845 1.0497
1.0497 0.8808 0.8808 0.8622 0.9718 0.9718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.75634483
-Hartree energ DENC = -78227.95344685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05297008
PAW double counting = 82585.17843361 -82188.63566491
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.15062164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02321802 eV
energy without entropy = -847.03481388 energy(sigma->0) = -847.02708331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1847115E-04 (-0.1989866E-06)
number of electron 559.9999744 magnetization
augmentation part 41.6781858 magnetization
Broyden mixing:
rms(total) = 0.28609E-03 rms(broyden)= 0.28600E-03
rms(prec ) = 0.32031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9007
7.7245 4.6675 2.9504 2.5006 2.2729 0.9923 0.9923 1.0132 1.0132 1.1646
1.1646 1.0989 1.0325 1.0325 0.9892 0.8512 0.8512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.75634483
-Hartree energ DENC = -78227.99731485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05350118
PAW double counting = 82587.61966650 -82191.07639557
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.10780544
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02323649 eV
energy without entropy = -847.03483235 energy(sigma->0) = -847.02710178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8599593E-05 (-0.1691730E-06)
number of electron 559.9999744 magnetization
augmentation part 41.6781858 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.75634483
-Hartree energ DENC = -78228.06394431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05438420
PAW double counting = 82588.17691761 -82191.63343163
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.04228265
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02324509 eV
energy without entropy = -847.03484095 energy(sigma->0) = -847.02711038
--------------------------------------------------------------------------------------------------------
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 -90.3439 2 -90.3165 3 -90.2708 4 -89.9507 5 -90.0862
6 -90.2263 7 -90.4446 8 -90.1900 9 -90.2526 10 -90.2496
11 -89.9235 12 -90.4789 13 -90.2137 14 -90.3879 15 -90.4820
16 -90.2989 17 -91.2421 18 -89.9653 19 -90.4292 20 -90.1982
21 -90.5166 22 -90.2630 23 -90.1830 24 -90.7135 25 -89.9449
26 -90.6241 27 -90.1920 28 -91.2217 29 -90.8248 30 -90.6983
31 -90.5327 32 -75.4355 33 -76.3822 34 -76.1625 35 -76.0283
36 -76.4475 37 -76.1487 38 -76.1519 39 -75.9895 40 -76.0622
41 -76.2699 42 -76.0709 43 -75.7295 44 -76.2193 45 -76.3435
46 -76.2225 47 -76.8068 48 -75.4626 49 -75.9919 50 -76.1108
51 -76.2332 52 -76.4150 53 -76.2017 54 -76.1703 55 -76.2404
56 -76.0502 57 -76.3712 58 -76.0512 59 -76.3954 60 -76.1317
61 -76.0815 62 -76.5515 63 -75.4657 64 -76.5454 65 -76.1447
66 -76.9859 67 -76.5014 68 -76.4573 69 -76.1264 70 -76.6533
71 -76.0732 72 -76.4026 73 -76.0580 74 -76.5880 75 -76.2958
76 -76.8392 77 -76.3104 78 -76.4188 79 -75.4887 80 -76.1333
81 -76.0964 82 -76.5861 83 -76.4839 84 -76.2726 85 -76.1720
86 -76.9956 87 -76.0489 88 -76.5629 89 -76.0406 90 -76.5357
91 -76.1956 92 -76.3136 93 -76.2045 94 -76.3703 95 -76.6191
96 -76.6104 97 -76.3752 98 -76.4098 99 -76.0524 100 -76.4249
101 -74.4990 102 -38.9227 103 -40.6539 104 -38.9572 105 -40.6075
106 -38.9376 107 -40.7042 108 -38.9641 109 -40.6840 110 -40.5220
111 -40.3312 112 -40.6265 113 -40.2890 114 -40.1301 115 -40.6550
116 -38.4672 117 -38.5944
E-fermi : -1.0608 XC(G=0): -6.1404 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.9104 2.00000
3 -21.8948 2.00000
4 -21.7934 2.00000
5 -21.6746 2.00000
6 -21.6392 2.00000
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11 -21.3920 2.00000
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105 -8.5014 2.00000
106 -8.4180 2.00000
107 -8.3537 2.00000
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115 -7.9957 2.00000
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150 -5.6718 2.00000
151 -5.6634 2.00000
152 -5.6405 2.00000
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154 -5.5614 2.00000
155 -5.5226 2.00000
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157 -5.4881 2.00000
158 -5.4648 2.00000
159 -5.4383 2.00000
160 -5.4225 2.00000
161 -5.3984 2.00000
162 -5.3789 2.00000
163 -5.3663 2.00000
164 -5.3402 2.00000
165 -5.2855 2.00000
166 -5.2542 2.00000
167 -5.2258 2.00000
168 -5.2009 2.00000
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170 -5.0873 2.00000
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184 -4.8133 2.00000
185 -4.7603 2.00000
186 -4.7540 2.00000
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194 -4.5991 2.00000
195 -4.5538 2.00000
196 -4.5198 2.00000
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199 -4.4626 2.00000
200 -4.4552 2.00000
201 -4.4162 2.00000
202 -4.4156 2.00000
203 -4.3619 2.00000
204 -4.3564 2.00000
205 -4.3339 2.00000
206 -4.3164 2.00000
207 -4.3030 2.00000
208 -4.2759 2.00000
209 -4.2676 2.00000
210 -4.2319 2.00000
211 -4.2172 2.00000
212 -4.1727 2.00000
213 -4.1431 2.00000
214 -4.1180 2.00000
215 -4.0867 2.00000
216 -4.0796 2.00000
217 -4.0408 2.00000
218 -4.0012 2.00000
219 -3.9825 2.00000
220 -3.9673 2.00000
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225 -3.8625 2.00000
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230 -3.7534 2.00000
231 -3.7230 2.00000
232 -3.7087 2.00000
233 -3.6961 2.00000
234 -3.6771 2.00000
235 -3.6306 2.00000
236 -3.6187 2.00000
237 -3.5891 2.00000
238 -3.5760 2.00000
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240 -3.5078 2.00000
241 -3.4898 2.00000
242 -3.4832 2.00000
243 -3.4536 2.00000
244 -3.4508 2.00000
245 -3.4078 2.00000
246 -3.4042 2.00000
247 -3.3676 2.00000
248 -3.3502 2.00000
249 -3.3154 2.00000
250 -3.3037 2.00000
251 -3.2724 2.00000
252 -3.2639 2.00000
253 -3.2499 2.00000
254 -3.2116 2.00000
255 -3.1993 2.00000
256 -3.1809 2.00000
257 -3.1484 2.00000
258 -3.1339 2.00000
259 -3.1091 2.00000
260 -3.0912 2.00000
261 -3.0674 2.00000
262 -3.0594 2.00000
263 -3.0420 2.00000
264 -3.0158 2.00000
265 -3.0055 2.00000
266 -2.9772 2.00000
267 -2.9611 2.00000
268 -2.9339 2.00000
269 -2.8867 2.00000
270 -2.8558 2.00000
271 -2.8218 2.00000
272 -2.7603 2.00000
273 -2.7260 2.00000
274 -2.7013 2.00000
275 -2.6665 2.00000
276 -2.5577 2.00000
277 -2.5014 2.00000
278 -2.4771 2.00000
279 -2.4235 2.00000
280 -1.2292 1.99992
281 2.5224 -0.00000
282 3.1355 -0.00000
283 3.6276 -0.00000
284 4.0528 -0.00000
285 4.3561 0.00000
286 4.4738 0.00000
287 4.5070 0.00000
288 4.5417 0.00000
289 4.6162 0.00000
290 4.8319 0.00000
291 4.8551 0.00000
292 5.1444 0.00000
293 5.1525 0.00000
294 5.1803 0.00000
295 5.2335 0.00000
296 5.2765 0.00000
297 5.3426 0.00000
298 5.3891 0.00000
299 5.4514 0.00000
300 5.5059 0.00000
301 5.6046 0.00000
302 5.6269 0.00000
303 5.7039 0.00000
304 5.7459 0.00000
305 5.8540 0.00000
306 5.9065 0.00000
307 5.9781 0.00000
308 6.0020 0.00000
309 6.0715 0.00000
310 6.1263 0.00000
311 6.1918 0.00000
312 6.2149 0.00000
313 6.2213 0.00000
314 6.2600 0.00000
315 6.3199 0.00000
316 6.3370 0.00000
317 6.3565 0.00000
318 6.4061 0.00000
319 6.4452 0.00000
320 6.5022 0.00000
321 6.5271 0.00000
322 6.5585 0.00000
323 6.5691 0.00000
324 6.6056 0.00000
325 6.6185 0.00000
326 6.6524 0.00000
327 6.6818 0.00000
328 6.7340 0.00000
329 6.7561 0.00000
330 6.7980 0.00000
331 6.7999 0.00000
332 6.8279 0.00000
333 6.8494 0.00000
334 6.8757 0.00000
335 6.8847 0.00000
336 6.9326 0.00000
337 6.9738 0.00000
338 7.0004 0.00000
339 7.0448 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4790 2.00000
2 -21.9860 2.00000
3 -21.8280 2.00000
4 -21.7617 2.00000
5 -21.7219 2.00000
6 -21.6312 2.00000
7 -21.5655 2.00000
8 -21.5316 2.00000
9 -21.4511 2.00000
10 -21.4035 2.00000
11 -21.3741 2.00000
12 -21.3368 2.00000
13 -21.3165 2.00000
14 -21.2917 2.00000
15 -21.2656 2.00000
16 -21.2536 2.00000
17 -21.2214 2.00000
18 -21.1995 2.00000
19 -21.0061 2.00000
20 -20.9943 2.00000
21 -20.8832 2.00000
22 -20.8464 2.00000
23 -20.8289 2.00000
24 -20.7856 2.00000
25 -20.7337 2.00000
26 -20.6969 2.00000
27 -20.6764 2.00000
28 -20.6257 2.00000
29 -20.6114 2.00000
30 -20.5638 2.00000
31 -20.4952 2.00000
32 -20.4579 2.00000
33 -20.4406 2.00000
34 -20.4059 2.00000
35 -20.3411 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
19.214 26.813 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.813 37.421 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
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total augmentation occupancy for first ion, spin component: 1
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-0.009 0.006 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57986.95792 57811.18721-69485.57746 -51.60713 451.68329 -211.88100
Hartree 67892.20471 67508.47868-57172.50208 11.42334 478.67555 -143.24250
E(xc) -2611.09061 -2609.78303 -2611.27043 0.69857 -0.14373 -0.47406
Local ************************118753.54430 52.93262 -951.47443 321.65941
n-local -799.81843 -794.52349 -781.24660 -10.74580 -4.27709 0.78467
augment 335.00578 332.22372 329.78438 0.41461 1.73435 2.00553
Kinetic 10527.94497 10481.76325 10443.93515 4.21389 25.91488 28.37718
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8064597 -23.9269644 -39.7355307 7.3300929 2.1128234 -2.7707684
in kB -12.1047120 -17.2331960 -28.6191836 5.2794381 1.5217434 -1.9956228
external PRESSURE = -19.3190306 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
-----------------------------------------------------------------------------------------------
0.490E+01 0.114E+02 0.741E+02 -.439E+01 -.105E+02 -.741E+02 -.470E+00 -.787E+00 -.175E-01 -.505E-04 -.112E-03 -.237E-03
0.234E+01 0.786E+01 0.232E+03 -.250E+01 -.765E+01 -.232E+03 0.761E-01 -.262E+00 -.296E+00 0.862E-05 -.376E-04 0.205E-03
0.448E+02 0.569E+02 -.458E+03 -.447E+02 -.581E+02 0.458E+03 -.123E+00 0.120E+01 0.290E+00 0.619E-04 -.225E-03 0.407E-03
0.243E+01 -.906E+01 0.509E+03 -.276E+01 0.117E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 0.684E-06 -.145E-04 0.147E-03
0.179E+02 -.485E+00 -.764E+02 -.150E+02 0.185E+01 0.770E+02 -.289E+01 -.817E+00 -.119E+01 -.943E-04 -.417E-04 -.414E-03
0.816E+01 0.297E+00 0.376E+03 -.798E+01 -.110E+00 -.376E+03 -.184E+00 -.173E+00 0.301E+00 -.306E-04 -.564E-04 0.439E-03
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-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.126E-04 -.404E-04 -.779E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.198E-04 -.157E-04 -.103E-04
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.132E-04 0.683E-04 -.146E-03
-.356E+02 0.360E+02 -.268E+02 0.416E+02 -.386E+02 0.224E+02 -.596E+01 0.263E+01 0.432E+01 0.247E-04 -.509E-04 -.137E-04
0.441E+02 0.549E+02 -.983E+02 -.498E+02 -.595E+02 0.951E+02 0.580E+01 0.465E+01 0.319E+01 -.167E-04 -.908E-04 0.469E-04
0.436E+02 -.790E+02 -.146E+03 -.482E+02 0.859E+02 0.146E+03 0.462E+01 -.691E+01 0.458E+00 -.880E-04 -.406E-04 0.136E-03
-.237E+02 0.752E+02 -.164E+03 0.261E+02 -.830E+02 0.165E+03 -.234E+01 0.779E+01 -.578E+00 0.378E-04 0.899E-05 0.270E-03
0.331E+02 0.240E+01 -.202E+03 -.371E+02 -.544E+01 0.209E+03 0.411E+01 0.307E+01 -.649E+01 0.109E-04 0.300E-04 0.326E-03
-.908E+02 0.133E+01 -.161E+03 0.991E+02 -.138E+01 0.163E+03 -.823E+01 0.106E+00 -.121E+01 -.390E-04 0.407E-04 0.179E-03
-.622E+02 0.966E+00 -.134E+03 0.699E+02 -.281E+01 0.135E+03 -.790E+01 0.182E+01 -.117E+01 -.151E-03 0.375E-04 0.132E-03
0.283E+02 -.306E+02 -.627E+02 -.292E+02 0.313E+02 0.544E+02 0.726E+00 -.621E+00 0.822E+01 -.870E-04 0.478E-04 0.289E-03
-----------------------------------------------------------------------------------------------
-.142E+03 -.371E+02 0.997E+02 0.458E-12 -.419E-12 -.106E-11 0.142E+03 0.371E+02 -.997E+02 -.407E-03 0.690E-03 0.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.039600 0.110226 0.017923
3.63426 1.19171 7.19257 -0.079637 -0.055139 -0.098536
2.91720 0.85076 14.23599 -0.010048 0.027723 0.004988
0.97123 3.85722 3.50329 -0.010808 -0.026829 -0.041901
0.90298 3.70573 10.83359 -0.039762 0.543090 -0.590311
3.41744 3.59745 5.35298 -0.004728 0.013382 -0.096849
3.35524 3.36061 12.55911 -0.021970 -0.041883 -0.033821
1.24822 6.13428 8.94548 -0.104950 -0.193260 0.229945
3.69168 6.06675 7.18110 -0.043034 0.004075 0.026669
3.28953 5.74378 14.49862 0.008043 0.025353 0.091562
1.09875 8.71490 3.43082 -0.001473 -0.013217 -0.056115
0.85291 8.51974 10.85694 0.443760 -0.376308 -0.049380
3.49687 8.47842 5.34982 -0.015165 -0.037531 -0.100961
3.37369 8.15193 12.63450 0.040604 0.015075 -0.014537
6.08082 1.67149 9.05690 0.024055 -0.041003 -0.244877
8.46497 0.94761 7.21716 0.067480 -0.031891 -0.136378
7.93250 1.20078 14.45643 0.049188 -0.033934 -0.030882
5.80672 3.57953 3.47663 0.042692 -0.014154 -0.029158
5.83939 4.12208 10.79654 -0.265287 0.869710 -0.214051
8.24510 3.37049 5.37307 0.018108 0.064654 -0.100238
8.17310 3.45789 12.55791 0.011505 0.019754 0.030204
6.15272 6.59847 9.01979 -0.059117 -0.093642 0.093322
8.52731 5.87548 7.14392 0.071042 0.016520 0.009071
8.01890 6.37234 15.19700 -0.038830 0.004541 -0.002813
5.87792 8.45681 3.45466 0.041292 -0.007579 -0.018035
5.74215 8.99612 10.84903 0.386957 -0.665223 0.590850
8.34349 8.26946 5.30158 -0.000120 0.008491 -0.123496
8.20705 8.35623 12.75408 0.014053 0.062898 -0.014890
9.42711 3.77089 15.24880 -0.006342 -0.006675 -0.011827
5.28008 2.06933 15.16286 -0.045071 -0.009194 -0.004496
5.61932 4.96276 16.20167 -0.059534 0.013637 -0.104486
0.68906 0.15158 2.41805 -0.010935 -0.018487 0.025755
0.78567 0.28331 10.26951 -0.075921 -0.057019 0.067796
2.92915 2.34931 6.28508 0.005985 0.001575 0.044719
2.89162 1.80899 12.90683 -0.023699 -0.021935 0.040534
1.49618 2.62137 2.51760 0.004154 0.039851 0.016933
1.51343 2.69829 9.71899 -0.030406 -0.180283 -0.071184
4.06631 4.77389 6.27283 0.022820 -0.068557 -0.002932
3.49747 4.24198 13.93157 0.083619 -0.021808 0.025223
4.52441 3.01355 4.30959 0.029295 -0.022649 0.020263
4.36128 3.65678 11.25752 -0.451816 -0.657503 1.135587
2.16173 4.24702 4.55125 -0.035945 0.019842 0.027533
1.93109 3.97175 12.02508 -0.009298 0.030625 -0.025189
2.59657 0.68791 8.34404 0.014617 -0.006068 -0.000190
1.44169 0.68601 14.90598 0.015368 -0.007756 0.011543
0.12807 1.41329 7.87155 -0.026293 0.021463 -0.003410
8.72038 2.26422 15.44187 0.026832 0.005850 -0.012477
0.48642 5.07362 2.56712 -0.004926 -0.018549 0.030806
0.68239 5.13945 10.10047 -0.292641 0.163791 -0.476623
2.99592 7.23511 6.28094 -0.012830 0.047333 -0.001486
3.77009 6.70956 13.26333 -0.014036 -0.031581 -0.015603
1.60715 7.43449 2.49554 0.003021 0.005285 0.028134
1.39514 7.58721 9.65202 -0.058926 0.131724 -0.044642
4.10124 9.67208 6.28252 0.020879 -0.019981 0.033980
3.64538 9.20222 13.84274 0.008671 0.021914 0.011979
4.63566 7.89038 4.34491 0.010903 0.004007 0.039195
4.27747 8.48321 11.32740 0.182406 -0.041001 -0.054550
2.26703 9.11407 4.49902 -0.012860 0.025473 0.041262
1.82114 8.34623 12.16566 -0.014969 0.051788 -0.007941
2.69151 5.62938 8.39388 0.067487 0.018384 -0.066925
0.27148 6.26216 7.65740 -0.017057 0.059572 -0.080168
9.01745 5.23216 15.92889 -0.011484 -0.063985 -0.020077
5.42859 9.62889 2.44543 0.011874 -0.013726 0.018124
5.59987 0.78541 10.34024 0.074636 -0.061670 0.264917
7.95691 1.90265 6.00586 -0.025880 0.018339 0.051232
7.65235 1.98066 13.04134 -0.013346 -0.019549 0.010992
6.33020 2.31104 2.53359 -0.014386 0.025657 0.013703
6.41125 3.16724 9.60722 0.085277 -0.053038 0.209422
8.55761 4.33848 6.64003 -0.013780 -0.087312 -0.026367
9.02118 4.18360 13.72027 0.015794 -0.012212 0.017995
9.49345 3.21236 4.35201 0.045839 -0.033463 0.010774
9.21417 3.18482 11.40914 1.096607 -0.325129 -1.758667
6.97112 3.95283 4.55476 -0.038837 0.012556 0.022323
6.87537 4.25141 12.04995 0.013912 0.000507 0.016180
7.38561 0.95345 8.42688 -0.095395 0.026680 0.093820
6.50214 0.93840 15.22831 -0.005390 -0.022796 -0.017559
4.94423 1.81539 7.91366 0.083098 0.015965 0.100808
3.80968 1.46367 15.48113 0.023274 0.011121 -0.014029
5.39188 4.76836 2.47371 -0.006106 -0.005523 -0.001920
5.71996 5.64559 10.25988 -0.201510 0.062481 -0.336284
8.04192 6.78240 5.88734 -0.034236 0.038673 0.010619
8.25543 7.01572 13.69425 0.031354 -0.047031 0.024062
6.37031 7.17392 2.51569 0.012024 0.021320 0.019374
6.31022 8.09821 9.62411 -0.008390 0.138327 -0.029958
8.65981 9.20799 6.59356 0.012073 -0.016701 0.032365
8.64883 9.55240 13.90598 -0.025679 0.027096 -0.018582
9.59077 8.13619 4.28109 0.057990 -0.027276 0.027800
9.11864 8.07752 11.38299 -0.591565 0.559915 1.453839
7.07350 8.86620 4.48648 -0.048546 0.039619 0.007712
6.75255 8.83251 12.16414 0.018085 0.000503 0.015032
7.55532 6.06459 8.42570 -0.028424 -0.005140 0.006522
6.61549 5.54967 15.04644 -0.026744 -0.006520 -0.046893
5.06044 6.64361 7.82687 0.016138 0.024728 -0.035243
4.19429 5.71603 15.89371 0.036247 -0.011518 -0.046788
5.56611 3.32693 16.13448 0.059447 0.117681 -0.004071
5.23538 2.52192 13.57437 -0.013409 -0.035799 -0.055115
8.04780 7.53185 16.35297 -0.040281 -0.039272 -0.035420
1.20940 3.55606 15.75008 -0.001502 -0.026038 0.008051
1.81379 6.32006 14.88069 -0.035173 -0.065821 0.023219
6.17051 5.32940 17.70246 0.004928 0.009658 -0.057322
3.86977 6.34843 18.67458 -0.119386 0.175520 0.350387
0.99677 1.09538 2.51430 0.003816 -0.014921 -0.014850
1.93781 2.90544 1.70088 0.007985 -0.015009 -0.007899
0.92650 5.96792 2.56807 0.010699 0.010817 -0.013329
2.03831 7.68318 1.66149 0.000935 -0.017090 0.000738
5.76374 0.82128 2.53251 0.003532 -0.014415 -0.029191
6.70644 2.57656 1.67841 0.000055 -0.011461 0.000628
5.76637 5.69054 2.53888 0.013448 0.017480 -0.013070
6.75992 7.42664 1.66255 0.003943 -0.020186 0.002468
5.99655 2.18245 13.05264 0.014594 -0.007341 -0.055940
0.75298 0.12393 14.49694 0.023384 0.010254 -0.000253
7.49966 8.32908 16.26767 -0.013969 -0.051599 -0.054650
1.46890 2.61349 15.80561 0.025667 0.000473 0.009508
1.34951 5.94064 15.64864 0.060124 0.026610 0.059076
7.13580 5.30674 17.81207 0.057696 0.061932 0.071889
4.81540 6.13382 18.79314 -0.124716 -0.015168 0.094748
3.81190 6.41605 17.70579 -0.242344 0.065827 -0.069262
-----------------------------------------------------------------------------------
total drift: 0.029404 0.063740 0.007940
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0232450884 eV
energy without entropy= -847.0348409530 energy(sigma->0) = -847.02711038
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.473 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.968 0.491 2.082
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.119
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.945 0.468 2.032
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.904 0.443 1.950
29 0.625 0.958 0.475 2.058
30 0.629 0.979 0.495 2.103
31 0.625 0.971 0.490 2.087
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 4.227
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.238 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.988 0.006 4.228
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 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.947 0.006 4.196
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 2.994 0.007 4.243
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 2.995 0.007 4.243
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 1.237 2.997 0.006 4.241
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 1.244 2.968 0.008 4.220
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 2.979 0.005 4.213
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 2.949 0.005 4.187
87 1.229 3.009 0.004 4.242
88 1.239 2.962 0.006 4.207
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.241 2.982 0.007 4.230
93 1.231 3.007 0.005 4.242
94 1.238 2.971 0.006 4.214
95 1.233 2.992 0.005 4.231
96 1.244 2.987 0.010 4.241
97 1.243 2.957 0.010 4.210
98 1.245 2.959 0.011 4.215
99 1.243 2.963 0.010 4.216
100 1.241 2.966 0.011 4.218
101 1.250 2.940 0.015 4.205
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 0.153
111 0.147 0.006 0.000 0.153
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 0.151 0.006 0.000 0.158
116 0.155 0.006 0.000 0.161
117 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 108.14 239.35 16.13 363.61
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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): 1066.948
User time (sec): 883.903
System time (sec): 183.046
Elapsed time (sec): 1067.654
Maximum memory used (kb): 943908.
Average memory used (kb): N/A
Minor page faults: 302111
Major page faults: 0
Voluntary context switches: 23208