iterations/neb0_image03_iter9_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 22:13:00
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 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 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.346 0.536- 39 1.63 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 0.328 0.591 0.618- 39 1.62 51 1.65 99 1.66 94 1.70
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.656 0.651- 92 1.62 97 1.63 82 1.65 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.214 0.649- 95 1.61 78 1.61 96 1.65 76 1.66
31 0.567 0.511 0.697- 92 1.63 95 1.67 94 1.70 100 1.77
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.300 0.187 0.552- 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 0.358 0.437 0.595- 10 1.62 7 1.63
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.070 0.638- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.378 0.688 0.563- 14 1.62 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 0.945 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- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.186 0.864 0.520- 12 1.63 14 1.63
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.921 0.537 0.679- 29 1.67 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.200 0.556- 21 1.64 17 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.922 0.428 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.435 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.394 0.151 0.662- 30 1.61 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 0.837 0.718 0.585- 28 1.65 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 0.978 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.906 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.671 0.579 0.650- 24 1.62 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.419 0.593 0.679- 31 1.70 10 1.70
95 0.569 0.340 0.692- 30 1.61 31 1.67
96 0.541 0.266 0.582- 110 0.98 30 1.65
97 0.828 0.778 0.698- 112 0.97 24 1.63
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.169 0.644 0.628- 114 0.98 10 1.66
100 0.650 0.515 0.763- 115 1.03 31 1.77
101 0.387 0.674 0.786- 117 0.93 116 1.19
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.615 0.226 0.559- 96 0.98
111 0.082 0.013 0.619- 45 0.98
112 0.767 0.856 0.695- 97 0.97
113 0.149 0.270 0.676- 98 0.98
114 0.124 0.611 0.662- 99 0.98
115 0.753 0.529 0.771- 100 1.03
116 0.486 0.617 0.803- 101 1.19
117 0.360 0.689 0.749- 101 0.93
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
0.303122180 0.088209490 0.608843900
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344095770 0.346210860 0.536316740
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.328353150 0.591027440 0.617615410
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.344762680 0.839433510 0.539044540
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814015630 0.121139190 0.616690720
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837718670 0.352673820 0.535870400
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.818255960 0.656477430 0.650679920
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840530870 0.855356710 0.544568620
0.965266500 0.386374370 0.650875710
0.543301670 0.214493560 0.648906010
0.567099390 0.510671340 0.696543080
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300444840 0.186530620 0.552149330
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.357995500 0.436675800 0.594565490
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197474090 0.406909700 0.513390230
0.266469850 0.070596270 0.356161400
0.151900790 0.070077560 0.637646900
0.013143400 0.145037230 0.335993460
0.896994220 0.229590800 0.658406080
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.377947640 0.687573210 0.563416490
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.376222590 0.944547890 0.591345300
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.185870640 0.863832390 0.519503920
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.921451830 0.536845300 0.679235320
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784580750 0.200465310 0.556077540
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922392460 0.427536050 0.585840930
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705055600 0.435451950 0.514470710
0.757940430 0.097847130 0.359697430
0.668005690 0.098289750 0.650793630
0.507396410 0.186302410 0.337791170
0.393577350 0.151101290 0.662075500
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.836867670 0.717752280 0.585296380
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886602240 0.977748890 0.593624220
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692368360 0.906236460 0.519159630
0.775356140 0.622372230 0.359647080
0.670926430 0.579366050 0.649877080
0.519321740 0.681792840 0.334086530
0.419341600 0.593133500 0.679473230
0.568771270 0.339896090 0.692436180
0.540821390 0.266427510 0.582028580
0.828137000 0.778001690 0.698462570
0.120936620 0.366503720 0.673750810
0.168883050 0.644323240 0.627661700
0.650259410 0.514712590 0.763457230
0.386801040 0.674473810 0.786354550
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
0.614869680 0.226087220 0.559062720
0.081958950 0.013177210 0.619347270
0.767192930 0.856327670 0.694501280
0.149273500 0.270249570 0.675510480
0.123504640 0.611484630 0.662370690
0.752744660 0.529026400 0.771371840
0.485880150 0.616736820 0.803424920
0.360103500 0.688781840 0.748642090
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
0.30312218 0.08820949 0.60884390
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34409577 0.34621086 0.53631674
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.32835315 0.59102744 0.61761541
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34476268 0.83943351 0.53904454
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81401563 0.12113919 0.61669072
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83771867 0.35267382 0.53587040
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81825596 0.65647743 0.65067992
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84053087 0.85535671 0.54456862
0.96526650 0.38637437 0.65087571
0.54330167 0.21449356 0.64890601
0.56709939 0.51067134 0.69654308
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30044484 0.18653062 0.55214933
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35799550 0.43667580 0.59456549
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19747409 0.40690970 0.51339023
0.26646985 0.07059627 0.35616140
0.15190079 0.07007756 0.63764690
0.01314340 0.14503723 0.33599346
0.89699422 0.22959080 0.65840608
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37794764 0.68757321 0.56341649
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37622259 0.94454789 0.59134530
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18587064 0.86383239 0.51950392
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92145183 0.53684530 0.67923532
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78458075 0.20046531 0.55607754
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92239246 0.42753605 0.58584093
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70505560 0.43545195 0.51447071
0.75794043 0.09784713 0.35969743
0.66800569 0.09828975 0.65079363
0.50739641 0.18630241 0.33779117
0.39357735 0.15110129 0.66207550
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83686767 0.71775228 0.58529638
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88660224 0.97774889 0.59362422
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69236836 0.90623646 0.51915963
0.77535614 0.62237223 0.35964708
0.67092643 0.57936605 0.64987708
0.51932174 0.68179284 0.33408653
0.41934160 0.59313350 0.67947323
0.56877127 0.33989609 0.69243618
0.54082139 0.26642751 0.58202858
0.82813700 0.77800169 0.69846257
0.12093662 0.36650372 0.67375081
0.16888305 0.64432324 0.62766170
0.65025941 0.51471259 0.76345723
0.38680104 0.67447381 0.78635455
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
0.61486968 0.22608722 0.55906272
0.08195895 0.01317721 0.61934727
0.76719293 0.85632767 0.69450128
0.14927350 0.27024957 0.67551048
0.12350464 0.61148463 0.66237069
0.75274466 0.52902640 0.77137184
0.48588015 0.61673682 0.80342492
0.36010350 0.68878184 0.74864209
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.95371952 0.85954150 14.26380006
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35297929 3.37358941 12.56465696
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.19957817 5.75916050 14.46929619
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.35947788 8.17970874 12.62856299
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93202878 1.18041903 14.44763285
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16299879 3.43656656 12.55420025
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.97334792 6.39692615 15.24392095
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19040177 8.33486950 12.75797937
9.40586566 3.76495550 15.24850785
5.29410533 2.09009389 15.20236235
5.52599793 4.97614495 16.31838838
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92763066 1.81761405 12.93557782
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48842271 4.25510873 13.92929004
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92425072 3.96505833 12.02754202
2.59656749 0.68791265 8.34403531
1.48016991 0.68285817 14.93858753
0.12807350 1.41328918 7.87154726
8.74059872 2.23720622 15.42492695
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68284275 6.69993338 13.19954123
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66603331 9.20397690 13.85384846
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81118299 8.41745923 12.17077160
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.97892150 5.23119239 15.91290772
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64520589 1.95339813 13.02760666
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98808730 4.16604808 13.72489384
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87028738 4.24318315 12.05285516
7.38561409 0.95345375 8.42687629
6.50926121 0.95776678 15.24658491
4.94423299 1.81539030 7.91366344
3.83514364 1.47237932 15.51089295
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.15470637 6.99400790 13.71213630
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.63933594 9.52749806 13.90723827
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74665886 8.83065806 12.16270568
7.55531834 6.06459417 8.42569670
6.53772183 5.64552819 15.22511227
5.06043722 6.64360761 7.82687232
4.08619874 5.77968263 15.91848140
5.54228926 3.31205627 16.22217325
5.26993669 2.59615491 13.63557932
8.06963193 7.58109743 16.36335758
1.17844512 3.57132953 15.78441838
1.64565048 6.27849183 14.70465746
6.33633577 5.01552418 17.88603168
3.76911311 6.57228864 18.42246276
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
5.99148692 2.20306622 13.09754250
0.79863424 0.12840295 14.50986965
7.47577341 8.34433084 16.27055375
1.45456875 2.63339829 15.82564336
1.20346873 5.95850191 15.51780857
7.33498485 5.15500253 18.07145263
4.73457166 6.00968093 18.82238193
3.50896374 6.71171066 17.53894732
--------------------------------------------------------------------------------------------------------
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 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. 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 1354
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) : 0.4224837E+04 (-0.2385329E+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 = 45904.07310237
-Hartree energ DENC = -76025.21903175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.09097919
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00261822
eigenvalues EBANDS = -1926.17021930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.83736513 eV
energy without entropy = 4224.83474691 energy(sigma->0) = 4224.83649239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4651245E+04 (-0.4554253E+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 = 45904.07310237
-Hartree energ DENC = -76025.21903175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.09097919
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01529372
eigenvalues EBANDS = -6577.42777999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.40752006 eV
energy without entropy = -426.42281378 energy(sigma->0) = -426.41261797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147434E+03 (-0.5124393E+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 = 45904.07310237
-Hartree energ DENC = -76025.21903175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.09097919
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01368986
eigenvalues EBANDS = -7092.16962567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.15096960 eV
energy without entropy = -941.16465946 energy(sigma->0) = -941.15553288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1241539E+02 (-0.1236758E+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 = 45904.07310237
-Hartree energ DENC = -76025.21903175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.09097919
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01376532
eigenvalues EBANDS = -7104.58508794
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.56635641 eV
energy without entropy = -953.58012173 energy(sigma->0) = -953.57094485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4099535E+00 (-0.4093800E+00)
number of electron 559.9999653 magnetization
augmentation part 51.8686091 magnetization
Broyden mixing:
rms(total) = 0.81094E+01 rms(broyden)= 0.81037E+01
rms(prec ) = 0.84223E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -76025.21903175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.09097919
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01371288
eigenvalues EBANDS = -7104.99498899
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.97630990 eV
energy without entropy = -953.99002278 energy(sigma->0) = -953.98088086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081858E+03 (-0.4719079E+02)
number of electron 559.9999710 magnetization
augmentation part 42.1913504 magnetization
Broyden mixing:
rms(total) = 0.37553E+01 rms(broyden)= 0.37529E+01
rms(prec ) = 0.37879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
1.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -77330.45242024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.97110640
PAW double counting = 45803.52861320 -45406.85588279
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5751.78375342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.79046760 eV
energy without entropy = -845.80206349 energy(sigma->0) = -845.79433290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4503967E+00 (-0.1435648E+01)
number of electron 559.9999713 magnetization
augmentation part 41.5320956 magnetization
Broyden mixing:
rms(total) = 0.14610E+01 rms(broyden)= 0.14608E+01
rms(prec ) = 0.14890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.2758 1.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -77533.85089487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.80432604
PAW double counting = 65237.95218974 -64840.88624975
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5559.16131129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.34007089 eV
energy without entropy = -845.35166677 energy(sigma->0) = -845.34393618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3216400E+00 (-0.9489029E-01)
number of electron 559.9999712 magnetization
augmentation part 41.7378124 magnetization
Broyden mixing:
rms(total) = 0.59626E+00 rms(broyden)= 0.59625E+00
rms(prec ) = 0.61339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5599
1.0855 1.0855 2.5087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -77630.42602187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.75346944
PAW double counting = 75200.52350847 -74803.52416998
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5466.14708618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.01843089 eV
energy without entropy = -845.03002676 energy(sigma->0) = -845.02229618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3498390E-01 (-0.4161303E-01)
number of electron 559.9999712 magnetization
augmentation part 41.6644865 magnetization
Broyden mixing:
rms(total) = 0.86808E-01 rms(broyden)= 0.86765E-01
rms(prec ) = 0.96880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
2.5199 1.3544 1.0303 1.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -77754.31571989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.62251855
PAW double counting = 83044.54612566 -82648.10929724
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5347.52894331
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.98344699 eV
energy without entropy = -844.99504287 energy(sigma->0) = -844.98731228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6588150E-02 (-0.6445376E-02)
number of electron 559.9999712 magnetization
augmentation part 41.6259523 magnetization
Broyden mixing:
rms(total) = 0.59747E-01 rms(broyden)= 0.59721E-01
rms(prec ) = 0.67887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
2.5550 1.6405 1.0189 1.0189 0.6977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -77775.79946120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.11536557
PAW double counting = 82598.71144173 -82202.23968565
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5326.57956482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.99003514 eV
energy without entropy = -845.00163102 energy(sigma->0) = -844.99390043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.6664814E-04 (-0.6827580E-03)
number of electron 559.9999712 magnetization
augmentation part 41.6369268 magnetization
Broyden mixing:
rms(total) = 0.32306E-01 rms(broyden)= 0.32302E-01
rms(prec ) = 0.41164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.5154 2.2805 1.0118 1.0118 1.0105 1.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -77787.78425432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24971246
PAW double counting = 82370.33649238 -81973.78282655
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5314.81096170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.98996849 eV
energy without entropy = -845.00156437 energy(sigma->0) = -844.99383379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1012127E-02 (-0.6263980E-03)
number of electron 559.9999712 magnetization
augmentation part 41.6374652 magnetization
Broyden mixing:
rms(total) = 0.11223E-01 rms(broyden)= 0.11213E-01
rms(prec ) = 0.20491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5079
2.9707 2.5158 1.1482 1.1482 0.9054 0.9336 0.9336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -77804.72506712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.39266482
PAW double counting = 82047.10108873 -81650.48102190
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5298.08051439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.99098062 eV
energy without entropy = -845.00257650 energy(sigma->0) = -844.99484591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2880911E-02 (-0.3948042E-03)
number of electron 559.9999712 magnetization
augmentation part 41.6419843 magnetization
Broyden mixing:
rms(total) = 0.12715E-01 rms(broyden)= 0.12710E-01
rms(prec ) = 0.16979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
3.0756 2.5477 1.1632 1.1632 1.1585 1.1585 0.8859 0.8859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -77817.79565035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47083386
PAW double counting = 81952.74667558 -81556.08210584
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5285.13548401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.99386153 eV
energy without entropy = -845.00545741 energy(sigma->0) = -844.99772682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3833347E-02 (-0.2593733E-03)
number of electron 559.9999712 magnetization
augmentation part 41.6403866 magnetization
Broyden mixing:
rms(total) = 0.84163E-02 rms(broyden)= 0.84076E-02
rms(prec ) = 0.11401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5711
3.4145 2.4911 2.0132 1.1414 1.1414 1.0338 0.9031 1.0006 1.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -77825.63556003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.49943851
PAW double counting = 82008.75952150 -81612.09935964
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5277.32360446
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.99769488 eV
energy without entropy = -845.00929076 energy(sigma->0) = -845.00156017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4172639E-02 (-0.1002456E-03)
number of electron 559.9999712 magnetization
augmentation part 41.6397909 magnetization
Broyden mixing:
rms(total) = 0.34237E-02 rms(broyden)= 0.34183E-02
rms(prec ) = 0.53333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
4.7804 2.7744 2.4770 1.0917 1.0917 1.0946 1.0946 0.8946 0.9089 0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -77833.78090392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.52808870
PAW double counting = 82081.09595325 -81684.43847694
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5269.20839785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.00186752 eV
energy without entropy = -845.01346339 energy(sigma->0) = -845.00573281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2300009E-02 (-0.4216415E-04)
number of electron 559.9999712 magnetization
augmentation part 41.6382918 magnetization
Broyden mixing:
rms(total) = 0.35926E-02 rms(broyden)= 0.35911E-02
rms(prec ) = 0.42384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7260
5.4149 2.8107 2.4604 1.0548 1.0548 1.3436 1.0132 1.0132 1.0695 0.9086
0.8424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -77838.34926856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.53707046
PAW double counting = 82104.29479665 -81707.64328488
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5264.64535044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.00416753 eV
energy without entropy = -845.01576340 energy(sigma->0) = -845.00803282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.9620968E-03 (-0.2105077E-04)
number of electron 559.9999712 magnetization
augmentation part 41.6382012 magnetization
Broyden mixing:
rms(total) = 0.24473E-02 rms(broyden)= 0.24453E-02
rms(prec ) = 0.28979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7065
5.5907 2.8079 2.4410 1.4592 1.1947 1.1947 1.0379 1.0379 0.8688 0.8688
0.9884 0.9884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -77839.51398983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.53431756
PAW double counting = 82090.09654015 -81693.44534127
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5263.47852547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.00512962 eV
energy without entropy = -845.01672550 energy(sigma->0) = -845.00899492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.6593768E-03 (-0.3405150E-05)
number of electron 559.9999712 magnetization
augmentation part 41.6385767 magnetization
Broyden mixing:
rms(total) = 0.12785E-02 rms(broyden)= 0.12782E-02
rms(prec ) = 0.16401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8503
6.8410 3.1534 2.4867 2.4867 0.9601 0.9601 1.1682 1.1682 1.0456 1.0456
0.9412 0.9412 0.8551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -77840.05993237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.52973153
PAW double counting = 82080.01647301 -81683.36526795
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5262.92866245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.00578900 eV
energy without entropy = -845.01738488 energy(sigma->0) = -845.00965429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.4973418E-03 (-0.3626360E-05)
number of electron 559.9999712 magnetization
augmentation part 41.6388487 magnetization
Broyden mixing:
rms(total) = 0.69034E-03 rms(broyden)= 0.68961E-03
rms(prec ) = 0.84504E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8588
7.1447 3.4084 2.5923 2.4433 0.9755 0.9755 1.2198 1.2198 1.0426 1.0426
1.1647 1.0588 0.8674 0.8674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -77840.75149817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.52752312
PAW double counting = 82075.36484114 -81678.71421276
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5262.23480892
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.00628634 eV
energy without entropy = -845.01788222 energy(sigma->0) = -845.01015164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.1085976E-03 (-0.3073309E-05)
number of electron 559.9999712 magnetization
augmentation part 41.6386255 magnetization
Broyden mixing:
rms(total) = 0.63562E-03 rms(broyden)= 0.63447E-03
rms(prec ) = 0.71185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8249
7.4608 3.5642 2.7838 2.4624 1.2265 1.2265 0.9710 0.9710 1.2306 1.1034
0.9440 0.9440 0.9304 0.7774 0.7774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -77840.89146029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.52987136
PAW double counting = 82077.08104909 -81680.43043426
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5262.09729008
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.00639494 eV
energy without entropy = -845.01799082 energy(sigma->0) = -845.01026023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3813925E-04 (-0.3867993E-06)
number of electron 559.9999712 magnetization
augmentation part 41.6387607 magnetization
Broyden mixing:
rms(total) = 0.55164E-03 rms(broyden)= 0.55160E-03
rms(prec ) = 0.59724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8008
7.4195 3.6172 2.7955 2.4093 1.6116 1.2179 1.2179 1.0466 1.0466 0.8896
0.8896 0.8262 0.9579 0.9579 0.9549 0.9549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -77840.93512507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.52965838
PAW double counting = 82075.87998801 -81679.22836741
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5262.05445624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.00643308 eV
energy without entropy = -845.01802896 energy(sigma->0) = -845.01029837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1780425E-04 (-0.1988704E-06)
number of electron 559.9999712 magnetization
augmentation part 41.6387832 magnetization
Broyden mixing:
rms(total) = 0.27513E-03 rms(broyden)= 0.27500E-03
rms(prec ) = 0.31108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8901
7.6357 4.5981 2.9671 2.4825 2.3062 0.9911 0.9911 1.0064 1.0064 1.2087
1.2087 1.0835 0.9849 0.9849 0.9882 0.8439 0.8439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -77840.95158363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.53014988
PAW double counting = 82077.60973442 -81680.95773976
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5262.03888103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.00645088 eV
energy without entropy = -845.01804676 energy(sigma->0) = -845.01031618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1432614E-04 (-0.1679424E-06)
number of electron 559.9999712 magnetization
augmentation part 41.6387420 magnetization
Broyden mixing:
rms(total) = 0.92967E-04 rms(broyden)= 0.92773E-04
rms(prec ) = 0.11498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8718
7.9711 4.6480 2.8974 2.5287 2.2852 1.3836 1.0140 1.0140 1.0124 1.0124
1.1282 1.1282 1.0776 1.0776 0.9503 0.8711 0.8711 0.8208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -77841.00245107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.53099811
PAW double counting = 82078.00811964 -81681.35580892
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5261.98919221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.00646521 eV
energy without entropy = -845.01806109 energy(sigma->0) = -845.01033050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1343433E-05 (-0.5230059E-07)
number of electron 559.9999712 magnetization
augmentation part 41.6387420 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45904.07310237
-Hartree energ DENC = -77841.02789481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.53113686
PAW double counting = 82078.09147344 -81681.43930022
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5261.96375106
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.00646655 eV
energy without entropy = -845.01806243 energy(sigma->0) = -845.01033185
--------------------------------------------------------------------------------------------------------
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 -90.3015 2 -90.3008 3 -90.2495 4 -89.9627 5 -90.0628
6 -90.2263 7 -90.4207 8 -90.1859 9 -90.2447 10 -90.4287
11 -89.9351 12 -90.4213 13 -90.2138 14 -90.3363 15 -90.4511
16 -90.2809 17 -91.1543 18 -89.9772 19 -90.3861 20 -90.1973
21 -90.4435 22 -90.2401 23 -90.1751 24 -90.5802 25 -89.9562
26 -90.5716 27 -90.1914 28 -91.1938 29 -90.7573 30 -90.5315
31 -91.0213 32 -75.4510 33 -76.2973 34 -76.1546 35 -76.0349
36 -76.4656 37 -76.1187 38 -76.1477 39 -75.9693 40 -76.0683
41 -76.2428 42 -76.0768 43 -75.7553 44 -76.1940 45 -76.3085
46 -76.1934 47 -76.6829 48 -75.4805 49 -75.9799 50 -76.1072
51 -76.1893 52 -76.4345 53 -76.2165 54 -76.1627 55 -76.2585
56 -76.0562 57 -76.3322 58 -76.0565 59 -76.3781 60 -76.1227
61 -76.0759 62 -76.4459 63 -75.4812 64 -76.5016 65 -76.1361
66 -76.9058 67 -76.5175 68 -76.4240 69 -76.1204 70 -76.5702
71 -76.0785 72 -76.3548 73 -76.0631 74 -76.5335 75 -76.2699
76 -76.7528 77 -76.2886 78 -76.3811 79 -75.5082 80 -76.1062
81 -76.0929 82 -76.5090 83 -76.5024 84 -76.2397 85 -76.1625
86 -76.9198 87 -76.0547 88 -76.5203 89 -76.0454 90 -76.4813
91 -76.1791 92 -76.2313 93 -76.1897 94 -76.3624 95 -76.4508
96 -76.5162 97 -76.2683 98 -76.3718 99 -76.1451 100 -75.8342
101 -74.5338 102 -38.9388 103 -40.6761 104 -38.9759 105 -40.6313
106 -38.9532 107 -40.7226 108 -38.9837 109 -40.7055 110 -40.4700
111 -40.3152 112 -40.5347 113 -40.2539 114 -40.1266 115 -39.7180
116 -37.7310 117 -39.4593
E-fermi : -1.0505 XC(G=0): -6.1560 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8692 2.00000
3 -21.8440 2.00000
4 -21.6924 2.00000
5 -21.6255 2.00000
6 -21.5717 2.00000
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255 -3.1437 2.00000
256 -3.1143 2.00000
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258 -3.0840 2.00000
259 -3.0602 2.00000
260 -3.0401 2.00000
261 -3.0323 2.00000
262 -3.0162 2.00000
263 -2.9914 2.00000
264 -2.9829 2.00000
265 -2.9663 2.00000
266 -2.9601 2.00000
267 -2.8708 2.00000
268 -2.8450 2.00000
269 -2.8127 2.00000
270 -2.8063 2.00000
271 -2.7365 2.00000
272 -2.6985 2.00000
273 -2.6633 2.00000
274 -2.6578 2.00000
275 -2.5720 2.00000
276 -2.5116 2.00000
277 -2.4879 2.00000
278 -2.4350 2.00000
279 -1.9646 2.00000
280 -1.2190 2.00026
281 2.4793 -0.00000
282 3.1171 -0.00000
283 3.3919 -0.00000
284 3.7452 -0.00000
285 4.3648 0.00000
286 4.4432 0.00000
287 4.4775 0.00000
288 4.4987 0.00000
289 4.5729 0.00000
290 4.6085 0.00000
291 4.7792 0.00000
292 4.8489 0.00000
293 5.1501 0.00000
294 5.1584 0.00000
295 5.2082 0.00000
296 5.2297 0.00000
297 5.3032 0.00000
298 5.3637 0.00000
299 5.3760 0.00000
300 5.4468 0.00000
301 5.5104 0.00000
302 5.5699 0.00000
303 5.6640 0.00000
304 5.7617 0.00000
305 5.7724 0.00000
306 5.8581 0.00000
307 5.9315 0.00000
308 5.9554 0.00000
309 5.9919 0.00000
310 6.0673 0.00000
311 6.1792 0.00000
312 6.2131 0.00000
313 6.2358 0.00000
314 6.2554 0.00000
315 6.2729 0.00000
316 6.3143 0.00000
317 6.3325 0.00000
318 6.3690 0.00000
319 6.3931 0.00000
320 6.4033 0.00000
321 6.5135 0.00000
322 6.5317 0.00000
323 6.5486 0.00000
324 6.5981 0.00000
325 6.6203 0.00000
326 6.6447 0.00000
327 6.6759 0.00000
328 6.6806 0.00000
329 6.7433 0.00000
330 6.7732 0.00000
331 6.7998 0.00000
332 6.8123 0.00000
333 6.8575 0.00000
334 6.8623 0.00000
335 6.8794 0.00000
336 6.9210 0.00000
337 6.9451 0.00000
338 6.9757 0.00000
339 7.0044 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9290 2.00000
3 -21.7955 2.00000
4 -21.6926 2.00000
5 -21.6139 2.00000
6 -21.5797 2.00000
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339 7.0097 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.209 26.806 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.806 37.411 -0.003 -0.001 -0.001 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.001 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.003 -0.005 7.988 -0.000 0.000 14.908 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.015 0.077 -0.082 -0.007 -0.034
-7.078 3.882 -0.118 -0.009 -0.043 0.047 0.004 0.020
0.200 -0.118 5.980 0.059 -0.119 -1.969 -0.015 0.046
0.015 -0.009 0.059 6.441 0.022 -0.015 -2.147 -0.009
0.077 -0.043 -0.119 0.022 5.977 0.046 -0.009 -1.965
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-0.034 0.020 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57537.58403 57539.14166-69172.84107 -61.93404 358.91351 -127.97074
Hartree 67495.72239 67233.71545-56888.34779 8.93430 418.91290 -94.29690
E(xc) -2609.54417 -2608.05260 -2609.42909 0.60729 -0.22127 -0.19957
Local ************************118161.98408 62.60689 -801.67020 195.51740
n-local -797.56920 -793.68468 -783.14200 -11.66070 -5.50736 0.24478
augment 335.32895 331.88422 329.76298 0.92017 2.10783 1.51679
Kinetic 10523.48800 10471.11395 10435.32066 13.05531 32.67896 17.80680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -28.0256757 -27.3049563 -43.0950316 12.5292212 5.2143662 -7.3814341
in kB -20.1852585 -19.6661664 -31.0388360 9.0240667 3.7556036 -5.3164162
external PRESSURE = -23.6300870 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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0.844E+02 -.149E+03 -.701E+03 -.978E+02 0.171E+03 0.673E+03 0.142E+02 -.227E+02 0.281E+02 0.231E-04 0.267E-03 0.947E-03
-.385E+02 0.377E+01 -.904E+03 0.170E+02 -.119E+02 0.923E+03 0.213E+02 0.888E+01 -.197E+02 -.216E-03 0.123E-03 0.718E-03
0.822E+02 -.958E+02 -.745E+03 -.963E+02 0.105E+03 0.781E+03 0.174E+02 -.106E+02 -.303E+02 -.686E-03 0.437E-03 0.716E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 -.880E-05 -.572E-04 -.134E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.545E-05 -.322E-04 -.752E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 -.615E-06 -.166E-04 0.191E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.687E-05 0.593E-04 -.117E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.128E-04 -.535E-04 0.940E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.241E-04 -.443E-04 -.352E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.324E-04 -.348E-04 0.478E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.189E-04 0.660E-04 -.635E-04
-.327E+02 0.387E+02 -.270E+02 0.384E+02 -.418E+02 0.225E+02 -.568E+01 0.305E+01 0.448E+01 0.138E-04 -.387E-04 0.190E-04
0.457E+02 0.542E+02 -.960E+02 -.515E+02 -.588E+02 0.926E+02 0.578E+01 0.462E+01 0.337E+01 0.112E-04 -.452E-04 0.711E-04
0.478E+02 -.756E+02 -.146E+03 -.528E+02 0.822E+02 0.145E+03 0.500E+01 -.662E+01 0.531E+00 -.322E-04 -.352E-04 0.108E-03
-.256E+02 0.750E+02 -.162E+03 0.282E+02 -.828E+02 0.163E+03 -.248E+01 0.778E+01 -.466E+00 0.261E-04 0.140E-04 0.185E-03
0.276E+02 -.316E+01 -.201E+03 -.314E+02 0.707E+00 0.207E+03 0.384E+01 0.253E+01 -.668E+01 0.139E-04 0.378E-04 0.197E-03
-.829E+02 -.928E+01 -.157E+03 0.872E+02 0.101E+02 0.157E+03 -.659E+01 -.846E+00 -.151E+01 0.873E-05 0.344E-04 0.732E-04
-.330E+02 0.136E+02 -.139E+03 0.322E+02 -.130E+02 0.138E+03 -.306E+01 0.176E+01 -.173E+01 -.724E-04 0.258E-04 0.592E-04
0.429E+02 -.396E+02 -.639E+02 -.453E+02 0.408E+02 0.526E+02 0.313E+01 -.168E+01 0.891E+01 -.683E-04 0.621E-04 0.144E-03
-----------------------------------------------------------------------------------------------
-.125E+03 -.436E+02 0.902E+02 0.455E-12 0.888E-12 -.242E-11 0.126E+03 0.437E+02 -.902E+02 -.908E-03 0.844E-03 0.223E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.004385 0.067286 0.072407
3.63426 1.19171 7.19257 -0.079942 -0.054674 -0.071019
2.95372 0.85954 14.26380 -0.124048 -0.013669 0.009756
0.97123 3.85722 3.50329 -0.013029 -0.029404 -0.019758
0.90298 3.70573 10.83359 -0.190147 0.484864 -0.673597
3.41744 3.59745 5.35298 -0.005220 0.008670 -0.075353
3.35298 3.37359 12.56466 0.047911 -0.124353 -0.186016
1.24822 6.13428 8.94548 -0.106645 -0.228627 0.226863
3.69168 6.06675 7.18110 -0.034617 0.005930 0.040107
3.19958 5.75916 14.46930 0.175426 -0.015739 0.085985
1.09875 8.71490 3.43082 -0.004180 -0.009782 -0.035239
0.85291 8.51974 10.85694 0.260429 -0.129754 -0.110389
3.49687 8.47842 5.34982 -0.013770 -0.033164 -0.080511
3.35948 8.17971 12.62856 0.048418 -0.007359 -0.051280
6.08082 1.67149 9.05690 0.023282 -0.046081 -0.215169
8.46497 0.94761 7.21716 0.075722 -0.025386 -0.104861
7.93203 1.18042 14.44763 0.058911 0.068167 0.054271
5.80672 3.57953 3.47663 0.043695 -0.018822 -0.006748
5.83939 4.12208 10.79654 -0.274517 0.850294 -0.204209
8.24510 3.37049 5.37307 0.017121 0.057272 -0.078367
8.16300 3.43657 12.55420 -0.003341 -0.010144 -0.006646
6.15272 6.59847 9.01979 -0.060069 -0.082118 0.116075
8.52731 5.87548 7.14392 0.061247 0.016377 0.025106
7.97335 6.39693 15.24392 0.008650 -0.165839 0.070607
5.87792 8.45681 3.45466 0.041141 -0.004359 0.002876
5.74215 8.99612 10.84903 0.341934 -0.647570 0.557558
8.34349 8.26946 5.30158 -0.000717 0.011079 -0.101233
8.19040 8.33487 12.75798 0.060500 0.003766 0.015416
9.40587 3.76496 15.24851 -0.162688 0.047244 0.064744
5.29411 2.09009 15.20236 0.098656 0.102921 0.100759
5.52600 4.97614 16.31839 1.388399 -0.232113 1.220210
0.68906 0.15158 2.41805 -0.011026 -0.017084 0.018814
0.78567 0.28331 10.26951 -0.114807 0.010783 -0.073938
2.92915 2.34931 6.28508 0.005046 0.009664 0.031603
2.92763 1.81761 12.93558 0.003792 -0.010546 -0.029475
1.49618 2.62137 2.51760 0.005087 0.038395 0.008879
1.51343 2.69829 9.71899 -0.021518 -0.160672 -0.073049
4.06631 4.77389 6.27283 0.020476 -0.071641 -0.011629
3.48842 4.25511 13.92929 0.023114 0.264245 0.333295
4.52441 3.01355 4.30959 0.033471 -0.021155 0.008994
4.36128 3.65678 11.25752 -0.548548 -0.686305 1.255603
2.16173 4.24702 4.55125 -0.041943 0.021390 0.016214
1.92425 3.96506 12.02754 0.075484 0.016114 0.057209
2.59657 0.68791 8.34404 0.028159 -0.004520 -0.018910
1.48017 0.68286 14.93859 -0.017038 -0.004606 -0.031673
0.12807 1.41329 7.87155 -0.037639 0.028031 -0.030110
8.74060 2.23721 15.42493 -0.006039 0.009710 -0.034821
0.48642 5.07362 2.56712 -0.005127 -0.015289 0.021193
0.68239 5.13945 10.10047 -0.275269 0.171093 -0.472899
2.99592 7.23511 6.28094 -0.015226 0.049834 -0.009225
3.68284 6.69993 13.19954 0.056319 -0.182713 0.493282
1.60715 7.43449 2.49554 0.004495 0.000631 0.018894
1.39514 7.58721 9.65202 -0.026190 0.131534 0.047906
4.10124 9.67208 6.28252 0.019700 -0.028096 0.020884
3.66603 9.20398 13.85385 0.025641 -0.033264 -0.011175
4.63566 7.89038 4.34491 0.014523 0.003003 0.028553
4.27747 8.48321 11.32740 0.161289 0.034170 -0.105889
2.26703 9.11407 4.49902 -0.018642 0.024619 0.030105
1.81118 8.41746 12.17077 0.089715 -0.026650 0.062172
2.69151 5.62938 8.39388 0.063551 0.022104 -0.070261
0.27148 6.26216 7.65740 -0.011882 0.064798 -0.078087
8.97892 5.23119 15.91291 0.113451 -0.053647 0.045969
5.42859 9.62889 2.44543 0.010310 -0.012865 0.010846
5.59987 0.78541 10.34024 0.072238 -0.049868 0.243324
7.95691 1.90265 6.00586 -0.028539 0.026148 0.036775
7.64521 1.95340 13.02761 0.017655 -0.010649 -0.018015
6.33020 2.31104 2.53359 -0.015247 0.025070 0.006993
6.41125 3.16724 9.60722 0.080989 -0.053349 0.192230
8.55761 4.33848 6.64003 -0.013444 -0.088200 -0.034953
8.98809 4.16605 13.72489 0.064664 0.028824 -0.031468
9.49345 3.21236 4.35201 0.051463 -0.030801 -0.000779
9.21417 3.18482 11.40914 1.076455 -0.328412 -1.747637
6.97112 3.95283 4.55476 -0.045537 0.014442 0.010922
6.87029 4.24318 12.05286 0.029693 -0.002762 -0.018883
7.38561 0.95345 8.42688 -0.092059 0.025715 0.079528
6.50926 0.95777 15.24658 0.056503 -0.189645 -0.064347
4.94423 1.81539 7.91366 0.075022 0.016284 0.086275
3.83514 1.47238 15.51089 -0.264977 -0.233231 -0.075493
5.39188 4.76836 2.47371 -0.008692 -0.001283 -0.013033
5.71996 5.64559 10.25988 -0.189583 0.059091 -0.335539
8.04192 6.78240 5.88734 -0.034282 0.041417 0.001902
8.15471 6.99401 13.71214 0.176472 0.122884 -0.175685
6.37031 7.17392 2.51569 0.011220 0.016985 0.010636
6.31022 8.09821 9.62411 -0.013413 0.123051 -0.049457
8.65981 9.20799 6.59356 0.010443 -0.026200 0.017932
8.63934 9.52750 13.90724 0.012655 0.008168 -0.021105
9.59077 8.13619 4.28109 0.063381 -0.027164 0.016654
9.11864 8.07752 11.38299 -0.766777 0.378647 1.691448
7.07350 8.86620 4.48648 -0.054850 0.038959 -0.003607
6.74666 8.83066 12.16271 0.004547 0.002360 -0.017764
7.55532 6.06459 8.42570 -0.020687 -0.007551 -0.005763
6.53772 5.64553 15.22511 -0.474277 -0.173490 -0.237219
5.06044 6.64361 7.82687 0.006900 0.021329 -0.046722
4.08620 5.77968 15.91848 0.470250 -0.783249 -0.382369
5.54229 3.31206 16.22217 -0.326976 1.015322 -0.195620
5.26994 2.59615 13.63558 -0.038930 -0.037738 -0.190473
8.06963 7.58110 16.36336 0.055814 0.092343 0.058518
1.17845 3.57133 15.78442 0.112216 0.007003 -0.012909
1.64565 6.27849 14.70466 0.812091 -0.257699 0.451015
6.33634 5.01552 17.88603 -0.204921 0.781752 -0.698677
3.76911 6.57229 18.42246 3.301249 -1.785846 5.987961
0.99677 1.09538 2.51430 0.002664 -0.016379 -0.013272
1.93781 2.90544 1.70088 0.006706 -0.016067 -0.004083
0.92650 5.96792 2.56807 0.009240 0.010255 -0.010606
2.03831 7.68318 1.66149 -0.000672 -0.014991 0.005071
5.76374 0.82128 2.53251 0.003122 -0.014986 -0.027868
6.70644 2.57656 1.67841 0.000324 -0.012458 0.002490
5.76637 5.69054 2.53888 0.013483 0.017584 -0.010124
6.75992 7.42664 1.66255 0.004567 -0.018782 0.005675
5.99149 2.20307 13.09754 0.047803 -0.010049 -0.082353
0.79863 0.12840 14.50987 -0.008286 0.008739 0.010835
7.47577 8.34433 16.27055 0.007302 0.016274 0.022939
1.45457 2.63340 15.82564 0.026679 -0.037488 0.012816
1.20347 5.95850 15.51781 0.037431 0.073063 -0.064089
7.33498 5.15500 18.07145 -2.231703 -0.030017 -1.020975
4.73457 6.00968 18.82238 -3.881476 2.335660 -3.080559
3.50896 6.71171 17.53895 0.708459 -0.464992 -2.362115
-----------------------------------------------------------------------------------
total drift: 0.105907 0.064546 0.034485
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.0064665534 eV
energy without entropy= -845.0180624308 energy(sigma->0) = -845.01033185
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.502 2.119
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.606 0.929 0.475 2.009
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.934 0.457 2.008
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.975 0.508 2.102
14 0.624 0.987 0.517 2.128
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.033 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.952 0.477 2.048
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.937
29 0.623 0.958 0.476 2.057
30 0.632 0.991 0.506 2.129
31 0.602 0.873 0.407 1.883
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.979 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.002 0.006 4.244
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 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 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 1.236 2.982 0.006 4.224
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.952 0.006 4.198
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 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.958 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.245 2.973 0.008 4.225
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.974 0.005 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.238 2.993 0.006 4.237
93 1.231 3.007 0.005 4.242
94 1.239 2.930 0.005 4.175
95 1.236 2.977 0.005 4.219
96 1.245 2.986 0.010 4.242
97 1.243 2.957 0.011 4.211
98 1.245 2.960 0.011 4.216
99 1.247 2.941 0.011 4.199
100 1.234 2.901 0.007 4.142
101 1.235 2.907 0.010 4.151
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 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.135 0.004 0.000 0.140
116 0.105 0.002 0.000 0.107
117 0.164 0.007 0.001 0.172
--------------------------------------------------
tot 108.04 239.08 16.03 363.16
total amount of memory used by VASP MPI-rank0 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. 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): 1052.617
User time (sec): 855.957
System time (sec): 196.661
Elapsed time (sec): 1053.588
Maximum memory used (kb): 942384.
Average memory used (kb): N/A
Minor page faults: 311728
Major page faults: 0
Voluntary context switches: 23994