iterations/neb0_image06_iter26_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 04:09:11
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 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.089 0.609- 55 1.62 45 1.64 35 1.64 78 1.65
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.350 0.538- 39 1.64 43 1.65 35 1.66 41 1.69
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.596 0.616- 39 1.61 51 1.62 99 1.62 94 1.68
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.839 0.539- 51 1.61 57 1.62 55 1.62 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.809 0.654 0.652- 92 1.63 97 1.65 82 1.68 62 1.70
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.542 0.224 0.652- 95 1.62 78 1.63 96 1.66 76 1.71
31 0.575 0.518 0.716- 100 1.66 95 1.68 92 1.69 101 1.76 94 2.05
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.303 0.188 0.553- 3 1.64 7 1.66
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.358 0.441 0.596- 10 1.61 7 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.69
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.65
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.64
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.378 0.689 0.564- 14 1.61 10 1.62
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.62 14 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.62 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.924 0.540 0.679- 29 1.67 24 1.70
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.784 0.200 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.100 0.651- 17 1.65 30 1.71
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.662- 30 1.63 3 1.65
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.833 0.717 0.586- 28 1.66 24 1.68
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.594- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.68
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.659 0.582 0.659- 24 1.63 31 1.69
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.409 0.610 0.678- 117 1.05 10 1.68 31 2.05
95 0.553 0.354 0.695- 30 1.62 31 1.68
96 0.541 0.270 0.584- 110 0.99 30 1.66
97 0.830 0.779 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.166 0.647 0.626- 114 0.97 10 1.62
100 0.691 0.483 0.766- 115 0.97 31 1.66
101 0.474 0.604 0.767- 116 1.02 31 1.76
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.614 0.228 0.560- 96 0.99
111 0.081 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.675- 98 0.98
114 0.116 0.614 0.660- 99 0.97
115 0.779 0.527 0.768- 100 0.97
116 0.505 0.603 0.808- 101 1.02
117 0.384 0.652 0.718- 94 1.05
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)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.303341570 0.088528910 0.608840480
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343933080 0.349963230 0.538201660
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322407410 0.595650510 0.616175050
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342834960 0.839356730 0.539102370
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.812656160 0.121936080 0.616931460
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835082360 0.353359040 0.536133430
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.809415280 0.654418200 0.652053700
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837929180 0.855856700 0.545066180
0.964475510 0.387566970 0.650848890
0.542199920 0.223661770 0.652059870
0.575224410 0.517623380 0.715746420
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302665190 0.188216400 0.552526390
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357562880 0.441352370 0.596497120
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195791860 0.406999790 0.513998290
0.263719420 0.072158670 0.356370560
0.150802990 0.071893640 0.637301330
0.010392970 0.146599630 0.336202620
0.896479730 0.230761780 0.658272200
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377608210 0.689040600 0.563718330
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374373760 0.943761450 0.591534390
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.184024790 0.864816000 0.519598490
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.923952750 0.539994500 0.678774060
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783687500 0.200371940 0.555967390
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919828500 0.428874080 0.585987760
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702942990 0.436376590 0.514420590
0.755190000 0.099409530 0.359906590
0.666223580 0.100016740 0.651306910
0.504645980 0.187864810 0.338000330
0.394523180 0.148520420 0.662463670
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.832753900 0.717366420 0.586196760
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886156930 0.978574500 0.593549570
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690250500 0.907399950 0.519157050
0.772605710 0.623934630 0.359856240
0.659279970 0.581538180 0.658732770
0.516571310 0.683355240 0.334295690
0.408561390 0.609833460 0.678161940
0.553157330 0.354014340 0.694927010
0.541358750 0.269851700 0.583775810
0.829960680 0.779448410 0.698735730
0.121112800 0.365968320 0.672894720
0.165630150 0.646830330 0.626377080
0.690504000 0.483270400 0.765799860
0.473863640 0.604219470 0.766554110
0.099541930 0.113974870 0.107530950
0.196114970 0.299730350 0.072810360
0.092330130 0.614014030 0.109825910
0.206428920 0.790040500 0.071129010
0.588746660 0.085845650 0.108308260
0.685490120 0.265978660 0.071851230
0.589016970 0.585547950 0.108580270
0.690978830 0.763712720 0.071174540
0.614343480 0.228268730 0.560347800
0.080944460 0.014757310 0.618935620
0.768407690 0.857510920 0.695018500
0.148375040 0.269220740 0.674502110
0.115792640 0.614132510 0.659768040
0.779330550 0.526992610 0.767823890
0.504589960 0.603268250 0.808089070
0.384199310 0.651819710 0.718369740
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)
0.12454183 0.12996141 0.38608484
0.37021098 0.12385996 0.30722058
0.30334157 0.08852891 0.60884048
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34393308 0.34996323 0.53820166
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32240741 0.59565051 0.61617505
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34283496 0.83935673 0.53910237
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81265616 0.12193608 0.61693146
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83508236 0.35335904 0.53613343
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.80941528 0.65441820 0.65205370
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83792918 0.85585670 0.54506618
0.96447551 0.38756697 0.65084889
0.54219992 0.22366177 0.65205987
0.57522441 0.51762338 0.71574642
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30266519 0.18821640 0.55252639
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35756288 0.44135237 0.59649712
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19579186 0.40699979 0.51399829
0.26371942 0.07215867 0.35637056
0.15080299 0.07189364 0.63730133
0.01039297 0.14659963 0.33620262
0.89647973 0.23076178 0.65827220
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37760821 0.68904060 0.56371833
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37437376 0.94376145 0.59153439
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18402479 0.86481600 0.51959849
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92395275 0.53999450 0.67877406
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78368750 0.20037194 0.55596739
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91982850 0.42887408 0.58598776
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70294299 0.43637659 0.51442059
0.75519000 0.09940953 0.35990659
0.66622358 0.10001674 0.65130691
0.50464598 0.18786481 0.33800033
0.39452318 0.14852042 0.66246367
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83275390 0.71736642 0.58619676
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88615693 0.97857450 0.59354957
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69025050 0.90739995 0.51915705
0.77260571 0.62393463 0.35985624
0.65927997 0.58153818 0.65873277
0.51657131 0.68335524 0.33429569
0.40856139 0.60983346 0.67816194
0.55315733 0.35401434 0.69492701
0.54135875 0.26985170 0.58377581
0.82996068 0.77944841 0.69873573
0.12111280 0.36596832 0.67289472
0.16563015 0.64683033 0.62637708
0.69050400 0.48327040 0.76579986
0.47386364 0.60421947 0.76655411
0.09954193 0.11397487 0.10753095
0.19611497 0.29973035 0.07281036
0.09233013 0.61401403 0.10982591
0.20642892 0.79004050 0.07112901
0.58874666 0.08584565 0.10830826
0.68549012 0.26597866 0.07185123
0.58901697 0.58554795 0.10858027
0.69097883 0.76371272 0.07117454
0.61434348 0.22826873 0.56034780
0.08094446 0.01475731 0.61893562
0.76840769 0.85751092 0.69501850
0.14837504 0.26922074 0.67450211
0.11579264 0.61413251 0.65976804
0.77933055 0.52699261 0.76782389
0.50458996 0.60326825 0.80808907
0.38419931 0.65181971 0.71836974
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95585733 0.86265403 14.26371994
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.35139399 3.41015370 12.60881627
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14164097 5.80420918 14.43555190
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34069356 8.17896057 12.62991781
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.91878167 1.18818418 14.45327283
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13730974 3.44324356 12.56036244
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.88720150 6.37686035 15.27610543
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16505007 8.33974156 12.76963604
9.39815800 3.77657658 15.24787952
5.28336952 2.17943186 15.27624998
5.60517072 5.04388785 16.76827809
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94926646 1.83404083 12.94441146
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48420712 4.30067873 13.97454365
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90785854 3.96593619 12.04178746
2.56976642 0.70313717 8.34893544
1.46947259 0.70055463 14.93049162
0.10127243 1.42851371 7.87644740
8.73558536 2.24861663 15.42179045
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67953523 6.71423210 13.20661265
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64801772 9.19631357 13.85827840
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79319644 8.42704385 12.17298715
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.00329126 5.26187921 15.90210147
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63650178 1.95248830 13.02502610
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96310325 4.17908628 13.72833373
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84970144 4.25219313 12.05168097
7.35881302 0.96867827 8.43177642
6.49189576 0.97459512 15.25860987
4.91743192 1.83061483 7.91856357
3.84436011 1.44723050 15.51998687
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.11462048 6.99024795 13.73323011
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63499670 9.53554307 13.90548939
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72602175 8.84199548 12.16264524
7.52851727 6.07981869 8.43059684
6.42423500 5.66669412 15.43258054
5.03363615 6.65883213 7.83177245
3.98115292 5.94241238 15.88776092
5.39014203 3.44962901 16.28052761
5.27517289 2.62952132 13.67651287
8.08740245 7.59519473 16.36975709
1.18016188 3.56611242 15.76436217
1.61395318 6.30292172 14.67456179
6.72849194 4.70914142 17.94091406
4.61747894 5.88770787 17.95858439
0.96996842 1.11060761 2.51920069
1.91100702 2.92066844 1.70577781
0.89969433 5.98314919 2.57296628
2.01150945 7.69840744 1.66638768
5.73693585 0.83650748 2.53741126
6.67963509 2.59178118 1.68330762
5.73956984 5.70576660 2.54378382
6.73311883 7.44186113 1.66745435
5.98635946 2.22432355 13.12764895
0.78874872 0.14379995 14.50022565
7.48761042 8.35586081 16.28267101
1.44581387 2.62337304 15.80201959
1.12832054 5.98430370 15.45683452
7.59404626 5.13518463 17.98833239
4.91688604 5.87843887 18.93165214
3.74376102 6.35153984 16.82973639
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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 1346
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) : 0.4234095E+04 (-0.2385391E+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 = 46042.60331703
-Hartree energ DENC = -76161.50765315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77939847
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00751632
eigenvalues EBANDS = -1919.84762319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.09487187 eV
energy without entropy = 4234.08735555 energy(sigma->0) = 4234.09236643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4658513E+04 (-0.4560745E+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 = 46042.60331703
-Hartree energ DENC = -76161.50765315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77939847
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02139867
eigenvalues EBANDS = -6578.37441623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.41803882 eV
energy without entropy = -424.43943749 energy(sigma->0) = -424.42517171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5171258E+03 (-0.5148276E+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 = 46042.60331703
-Hartree energ DENC = -76161.50765315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77939847
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01473031
eigenvalues EBANDS = -7095.49350546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.54379640 eV
energy without entropy = -941.55852671 energy(sigma->0) = -941.54870650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1243289E+02 (-0.1238742E+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 = 46042.60331703
-Hartree energ DENC = -76161.50765315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77939847
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01480212
eigenvalues EBANDS = -7107.92646845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.97668758 eV
energy without entropy = -953.99148970 energy(sigma->0) = -953.98162162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4042753E+00 (-0.4037176E+00)
number of electron 560.0000361 magnetization
augmentation part 51.8696564 magnetization
Broyden mixing:
rms(total) = 0.80904E+01 rms(broyden)= 0.80848E+01
rms(prec ) = 0.84029E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -76161.50765315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77939847
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01473737
eigenvalues EBANDS = -7108.33067895
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.38096283 eV
energy without entropy = -954.39570021 energy(sigma->0) = -954.38587529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1077953E+03 (-0.4697791E+02)
number of electron 560.0000305 magnetization
augmentation part 42.2294307 magnetization
Broyden mixing:
rms(total) = 0.37407E+01 rms(broyden)= 0.37384E+01
rms(prec ) = 0.37737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1316
1.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -77476.38215485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.42517178
PAW double counting = 45727.26760505 -45330.55562467
entropy T*S EENTRO = 0.01160085
eigenvalues EBANDS = -5745.67272934
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58564317 eV
energy without entropy = -846.59724402 energy(sigma->0) = -846.58951012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4456056E+00 (-0.1461283E+01)
number of electron 560.0000303 magnetization
augmentation part 41.5504303 magnetization
Broyden mixing:
rms(total) = 0.14542E+01 rms(broyden)= 0.14540E+01
rms(prec ) = 0.14828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
1.2736 1.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -77691.63365799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.38674207
PAW double counting = 65094.51425039 -64697.45154070
entropy T*S EENTRO = 0.01159883
eigenvalues EBANDS = -5541.28791824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14003761 eV
energy without entropy = -846.15163644 energy(sigma->0) = -846.14390389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3547693E+00 (-0.9632433E-01)
number of electron 560.0000304 magnetization
augmentation part 41.7627912 magnetization
Broyden mixing:
rms(total) = 0.59903E+00 rms(broyden)= 0.59901E+00
rms(prec ) = 0.61714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5559
1.0831 1.0831 2.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -77796.90151611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.26919389
PAW double counting = 74869.95950882 -74472.94403157
entropy T*S EENTRO = 0.01160075
eigenvalues EBANDS = -5439.50051210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78526829 eV
energy without entropy = -845.79686904 energy(sigma->0) = -845.78913521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.7467909E-01 (-0.4278704E-01)
number of electron 560.0000303 magnetization
augmentation part 41.6882188 magnetization
Broyden mixing:
rms(total) = 0.86812E-01 rms(broyden)= 0.86769E-01
rms(prec ) = 0.10012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
2.5153 1.0339 1.0339 1.3821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -77933.56353748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.18763358
PAW double counting = 82704.80103518 -82308.34097915
entropy T*S EENTRO = 0.01160217
eigenvalues EBANDS = -5308.12683152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.71058920 eV
energy without entropy = -845.72219137 energy(sigma->0) = -845.71445659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.6040673E-02 (-0.6954237E-02)
number of electron 560.0000303 magnetization
augmentation part 41.6465418 magnetization
Broyden mixing:
rms(total) = 0.57441E-01 rms(broyden)= 0.57410E-01
rms(prec ) = 0.68823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
2.5596 1.6521 1.0170 1.0170 0.7298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -77961.56843076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.73909194
PAW double counting = 82263.83396383 -81867.33691306
entropy T*S EENTRO = 0.01160151
eigenvalues EBANDS = -5280.70435000
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70454853 eV
energy without entropy = -845.71615004 energy(sigma->0) = -845.70841570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6956771E-02 (-0.7358669E-03)
number of electron 560.0000303 magnetization
augmentation part 41.6597643 magnetization
Broyden mixing:
rms(total) = 0.31588E-01 rms(broyden)= 0.31583E-01
rms(prec ) = 0.43980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4792
2.4959 2.2735 1.0316 1.0316 1.0214 1.0214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -77977.44890029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88230146
PAW double counting = 82057.25359666 -81660.66673186
entropy T*S EENTRO = 0.01160476
eigenvalues EBANDS = -5265.04995052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69759176 eV
energy without entropy = -845.70919652 energy(sigma->0) = -845.70146001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.6556408E-02 (-0.7269649E-03)
number of electron 560.0000303 magnetization
augmentation part 41.6592173 magnetization
Broyden mixing:
rms(total) = 0.12654E-01 rms(broyden)= 0.12641E-01
rms(prec ) = 0.24489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
2.9714 2.5059 1.1571 1.1571 0.9309 0.9367 0.9367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -78000.72475237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04596340
PAW double counting = 81728.98195338 -81332.32589395
entropy T*S EENTRO = 0.01161862
eigenvalues EBANDS = -5242.00041244
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69103535 eV
energy without entropy = -845.70265396 energy(sigma->0) = -845.69490822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.6503301E-03 (-0.5309686E-03)
number of electron 560.0000303 magnetization
augmentation part 41.6649722 magnetization
Broyden mixing:
rms(total) = 0.14832E-01 rms(broyden)= 0.14824E-01
rms(prec ) = 0.20087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5230
3.1752 2.5376 1.1547 1.1547 1.2179 1.1358 0.9039 0.9039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -78019.79954748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13928790
PAW double counting = 81638.00293613 -81241.29388714
entropy T*S EENTRO = 0.01164110
eigenvalues EBANDS = -5223.07130355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69038502 eV
energy without entropy = -845.70202611 energy(sigma->0) = -845.69426538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3577812E-02 (-0.3920625E-03)
number of electron 560.0000303 magnetization
augmentation part 41.6627328 magnetization
Broyden mixing:
rms(total) = 0.10229E-01 rms(broyden)= 0.10217E-01
rms(prec ) = 0.13509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6179
3.5654 2.4237 2.2173 1.1718 1.1718 1.0645 0.9266 1.0099 1.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -78031.75415910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17801204
PAW double counting = 81694.30904518 -81297.60366952
entropy T*S EENTRO = 0.01165253
eigenvalues EBANDS = -5211.15533199
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69396283 eV
energy without entropy = -845.70561537 energy(sigma->0) = -845.69784701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4928892E-02 (-0.1456062E-03)
number of electron 560.0000303 magnetization
augmentation part 41.6609299 magnetization
Broyden mixing:
rms(total) = 0.40732E-02 rms(broyden)= 0.40655E-02
rms(prec ) = 0.59448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7669
5.1969 2.7834 2.4590 1.0881 1.0881 1.1132 1.1132 0.9115 0.9578 0.9578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -78042.78637858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21434567
PAW double counting = 81786.98646470 -81390.28757383
entropy T*S EENTRO = 0.01167676
eigenvalues EBANDS = -5200.15791447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69889172 eV
energy without entropy = -845.71056849 energy(sigma->0) = -845.70278398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2652423E-02 (-0.4871371E-04)
number of electron 560.0000303 magnetization
augmentation part 41.6592883 magnetization
Broyden mixing:
rms(total) = 0.36567E-02 rms(broyden)= 0.36550E-02
rms(prec ) = 0.43144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7672
5.7339 2.7729 2.4763 1.0664 1.0664 1.2764 1.0689 1.0689 1.0770 0.9160
0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -78048.20188299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22094103
PAW double counting = 81799.73773766 -81403.04341542
entropy T*S EENTRO = 0.01168717
eigenvalues EBANDS = -5194.74709962
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70154415 eV
energy without entropy = -845.71323132 energy(sigma->0) = -845.70543987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1204856E-02 (-0.2403404E-04)
number of electron 560.0000303 magnetization
augmentation part 41.6598634 magnetization
Broyden mixing:
rms(total) = 0.25519E-02 rms(broyden)= 0.25502E-02
rms(prec ) = 0.30180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7161
5.8988 2.7379 2.4428 1.4659 1.0115 1.0115 1.0784 1.0784 0.8899 0.9722
1.0030 1.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -78049.15203722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21550112
PAW double counting = 81788.50876134 -81391.81375472
entropy T*S EENTRO = 0.01168732
eigenvalues EBANDS = -5193.79339486
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70274900 eV
energy without entropy = -845.71443632 energy(sigma->0) = -845.70664477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.8417423E-03 (-0.2843501E-05)
number of electron 560.0000303 magnetization
augmentation part 41.6600641 magnetization
Broyden mixing:
rms(total) = 0.11442E-02 rms(broyden)= 0.11439E-02
rms(prec ) = 0.15724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9034
7.3202 3.2330 2.5628 2.4046 0.9902 0.9902 1.1542 1.1542 1.0375 1.0375
0.9852 0.9852 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -78049.52138263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21123129
PAW double counting = 81777.05511128 -81380.36024380
entropy T*S EENTRO = 0.01168711
eigenvalues EBANDS = -5193.42048203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70359074 eV
energy without entropy = -845.71527786 energy(sigma->0) = -845.70748645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.7184502E-03 (-0.4616124E-05)
number of electron 560.0000303 magnetization
augmentation part 41.6601663 magnetization
Broyden mixing:
rms(total) = 0.66778E-03 rms(broyden)= 0.66691E-03
rms(prec ) = 0.82030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9215
7.6507 3.5047 2.6317 2.4613 0.9906 0.9906 1.2490 1.2490 1.0544 1.0544
1.1490 1.0884 0.9135 0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -78050.10263158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20823240
PAW double counting = 81775.75898506 -81379.06545371
entropy T*S EENTRO = 0.01168793
eigenvalues EBANDS = -5192.83561731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70430919 eV
energy without entropy = -845.71599712 energy(sigma->0) = -845.70820517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.1566190E-03 (-0.2743828E-05)
number of electron 560.0000303 magnetization
augmentation part 41.6599464 magnetization
Broyden mixing:
rms(total) = 0.59040E-03 rms(broyden)= 0.58943E-03
rms(prec ) = 0.65447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8534
7.7577 3.5750 2.7099 2.4690 0.9849 0.9849 1.2227 1.2227 1.3178 0.9971
0.9971 1.0205 1.0205 0.8928 0.6279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -78050.12240966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21025391
PAW double counting = 81775.60966759 -81378.91596935
entropy T*S EENTRO = 0.01168827
eigenvalues EBANDS = -5192.81818459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70446581 eV
energy without entropy = -845.71615408 energy(sigma->0) = -845.70836190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2613579E-04 (-0.3637258E-06)
number of electron 560.0000303 magnetization
augmentation part 41.6600341 magnetization
Broyden mixing:
rms(total) = 0.59388E-03 rms(broyden)= 0.59386E-03
rms(prec ) = 0.64126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7753
7.7140 3.5650 2.7051 2.4573 1.4109 0.9857 0.9857 1.2353 1.2353 0.9907
0.9907 1.0155 1.0155 0.8969 0.6007 0.6007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -78050.10560898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20974936
PAW double counting = 81775.26767558 -81378.57342990
entropy T*S EENTRO = 0.01168818
eigenvalues EBANDS = -5192.83505420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70449195 eV
energy without entropy = -845.71618013 energy(sigma->0) = -845.70838801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1221353E-04 (-0.6600739E-07)
number of electron 560.0000303 magnetization
augmentation part 41.6600470 magnetization
Broyden mixing:
rms(total) = 0.45633E-03 rms(broyden)= 0.45631E-03
rms(prec ) = 0.49970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9249
7.9259 4.5569 2.9212 2.5586 2.2422 1.0733 1.0733 1.0091 1.0091 1.2326
1.1487 1.1487 1.0596 1.0596 0.9102 0.8971 0.8971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -78050.08860756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21003783
PAW double counting = 81775.86581178 -81379.17143019
entropy T*S EENTRO = 0.01168813
eigenvalues EBANDS = -5192.85249218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70450416 eV
energy without entropy = -845.71619229 energy(sigma->0) = -845.70840020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.3773932E-04 (-0.4239931E-06)
number of electron 560.0000303 magnetization
augmentation part 41.6600174 magnetization
Broyden mixing:
rms(total) = 0.19447E-03 rms(broyden)= 0.19415E-03
rms(prec ) = 0.21012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8613
8.0191 4.5521 2.8777 2.5011 2.2678 1.4002 0.9992 0.9992 0.9805 0.9805
1.1245 1.1245 1.0250 1.0250 0.9298 0.9298 0.9317 0.8361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -78050.06726143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21074637
PAW double counting = 81776.16591086 -81379.47100227
entropy T*S EENTRO = 0.01168792
eigenvalues EBANDS = -5192.87511137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70454190 eV
energy without entropy = -845.71622983 energy(sigma->0) = -845.70843788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1102853E-05 (-0.1113067E-06)
number of electron 560.0000303 magnetization
augmentation part 41.6600174 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.60331703
-Hartree energ DENC = -78050.06891583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21040294
PAW double counting = 81776.32233247 -81379.62735348
entropy T*S EENTRO = 0.01168793
eigenvalues EBANDS = -5192.87318505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70454300 eV
energy without entropy = -845.71623093 energy(sigma->0) = -845.70843898
--------------------------------------------------------------------------------------------------------
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 -90.1551 2 -90.2107 3 -89.9613 4 -89.9917 5 -89.8970
6 -90.1973 7 -90.2619 8 -90.0586 9 -90.1619 10 -90.0504
11 -89.9708 12 -90.2428 13 -90.1873 14 -90.1063 15 -90.2953
16 -90.1908 17 -90.8787 18 -90.0057 19 -90.1643 20 -90.1672
21 -90.1978 22 -90.0966 23 -90.0929 24 -90.3598 25 -89.9897
26 -90.3740 27 -90.1655 28 -90.9916 29 -90.5254 30 -90.3676
31 -90.3533 32 -75.5107 33 -76.1291 34 -76.0944 35 -75.7603
36 -76.5254 37 -75.9349 38 -76.0913 39 -75.8482 40 -76.0694
41 -75.9839 42 -76.0757 43 -75.4904 44 -76.0709 45 -76.0473
46 -76.0792 47 -76.4159 48 -75.5367 49 -75.8385 50 -76.0520
51 -76.0967 52 -76.5087 53 -76.0591 54 -76.1045 55 -75.9799
56 -76.0608 57 -76.1350 58 -76.0592 59 -76.1586 60 -76.0107
61 -75.9764 62 -76.1933 63 -75.5411 64 -76.3094 65 -76.0798
66 -76.6299 67 -76.5721 68 -76.2372 69 -76.0580 70 -76.3242
71 -76.0788 72 -76.1291 73 -76.0604 74 -76.3076 75 -76.1422
76 -76.3473 77 -76.1679 78 -75.9580 79 -75.5669 80 -75.9332
81 -76.0436 82 -76.2134 83 -76.5692 84 -76.0654 85 -76.0997
86 -76.6644 87 -76.0606 88 -76.3118 89 -76.0467 90 -76.2357
91 -76.0611 92 -75.7229 93 -76.0809 94 -76.4976 95 -75.8270
96 -76.1289 97 -75.9292 98 -76.1318 99 -75.9066 100 -75.1438
101 -76.0247 102 -38.9989 103 -40.7522 104 -39.0384 105 -40.7281
106 -39.0109 107 -40.7879 108 -39.0447 109 -40.7884 110 -40.0796
111 -40.0347 112 -40.2175 113 -39.9888 114 -39.9804 115 -39.6473
116 -39.6484 117 -39.4091
E-fermi : -1.6482 XC(G=0): -6.1337 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.5986 2.00000
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258 -2.9996 2.00000
259 -2.9655 2.00000
260 -2.9565 2.00000
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262 -2.9149 2.00000
263 -2.8882 2.00000
264 -2.8693 2.00000
265 -2.8122 2.00000
266 -2.7836 2.00000
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268 -2.7407 2.00000
269 -2.7253 2.00000
270 -2.6825 2.00000
271 -2.6566 2.00000
272 -2.6242 2.00000
273 -2.6135 2.00000
274 -2.5827 2.00000
275 -2.5494 2.00000
276 -2.5172 2.00000
277 -2.4835 2.00000
278 -2.4624 2.00000
279 -2.2354 2.00027
280 -1.8185 2.00420
281 2.7193 -0.00000
282 3.0693 -0.00000
283 3.6333 -0.00000
284 4.0091 0.00000
285 4.3311 0.00000
286 4.3553 0.00000
287 4.5224 0.00000
288 4.6444 0.00000
289 4.6883 0.00000
290 4.8742 0.00000
291 4.9776 0.00000
292 5.0357 0.00000
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294 5.2304 0.00000
295 5.2628 0.00000
296 5.3420 0.00000
297 5.3773 0.00000
298 5.4161 0.00000
299 5.4975 0.00000
300 5.5663 0.00000
301 5.6072 0.00000
302 5.6976 0.00000
303 5.7888 0.00000
304 5.8475 0.00000
305 5.8926 0.00000
306 5.9601 0.00000
307 6.0342 0.00000
308 6.0954 0.00000
309 6.1306 0.00000
310 6.1939 0.00000
311 6.2049 0.00000
312 6.2409 0.00000
313 6.3413 0.00000
314 6.3682 0.00000
315 6.3906 0.00000
316 6.4433 0.00000
317 6.4647 0.00000
318 6.5079 0.00000
319 6.5286 0.00000
320 6.5404 0.00000
321 6.5937 0.00000
322 6.6099 0.00000
323 6.6199 0.00000
324 6.6562 0.00000
325 6.6961 0.00000
326 6.7102 0.00000
327 6.7533 0.00000
328 6.7656 0.00000
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330 6.8436 0.00000
331 6.8779 0.00000
332 6.9028 0.00000
333 6.9472 0.00000
334 6.9555 0.00000
335 7.0045 0.00000
336 7.0391 0.00000
337 7.0695 0.00000
338 7.0934 0.00000
339 7.1358 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.6792 2.00000
3 -21.6303 2.00000
4 -21.5757 2.00000
5 -21.4969 2.00000
6 -21.4188 2.00000
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335 7.0023 0.00000
336 7.0354 0.00000
337 7.0664 0.00000
338 7.1047 0.00000
339 7.1270 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
19.192 26.781 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.781 37.377 -0.003 -0.002 -0.002 -0.005 -0.003 -0.003
-0.002 -0.003 4.280 -0.000 0.000 7.983 -0.000 0.000
-0.001 -0.002 -0.000 4.280 -0.000 -0.000 7.983 -0.000
-0.001 -0.002 0.000 -0.000 4.280 0.000 -0.000 7.983
-0.004 -0.005 7.983 -0.000 0.000 14.898 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.897 -0.001
-0.002 -0.003 0.000 -0.000 7.983 0.000 -0.001 14.898
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.198 0.006 0.074 -0.081 -0.004 -0.032
-7.077 3.881 -0.116 -0.002 -0.041 0.046 0.002 0.019
0.198 -0.116 5.979 0.059 -0.118 -1.968 -0.015 0.046
0.006 -0.002 0.059 6.439 0.020 -0.015 -2.147 -0.009
0.074 -0.041 -0.118 0.020 5.975 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.667 0.005 -0.018
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-0.032 0.019 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 57516.67121 57446.86861-68921.12500 -44.74458 345.73028 -114.49869
Hartree 67601.14559 67239.44767-56790.49731 9.85208 344.43600 -30.18680
E(xc) -2610.03523 -2608.48137 -2609.48671 0.72191 -0.12041 -0.21600
Local ************************117822.45130 55.56418 -697.57567 104.83859
n-local -804.19683 -796.56817 -781.68242 -10.50998 -1.50241 -3.60218
augment 336.84890 331.85113 328.99728 -0.02217 0.55719 2.84295
Kinetic 10549.16242 10468.59311 10419.56800 -2.08296 6.80365 41.90843
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5289496 -28.8884925 -48.1776593 8.7784809 -1.6713648 1.0862901
in kB -14.7858042 -20.8066951 -34.6995562 6.3226274 -1.2037865 0.7823913
external PRESSURE = -23.4306852 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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0.929E+02 -.150E+03 -.696E+03 -.106E+03 0.173E+03 0.669E+03 0.132E+02 -.230E+02 0.265E+02 -.178E-03 0.182E-03 0.866E-03
-.104E+03 0.765E+02 -.916E+03 0.898E+02 -.102E+03 0.936E+03 0.154E+02 0.249E+02 -.195E+02 0.374E-03 -.493E-03 0.300E-03
0.134E+03 -.130E+03 -.874E+03 -.155E+03 0.140E+03 0.861E+03 0.207E+02 -.100E+02 0.147E+02 -.106E-03 -.141E-03 0.162E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.692E-05 -.451E-04 -.402E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.263E-04 -.696E-04 -.108E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.307E-04 0.735E-04 0.450E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.645E-04 0.106E-03 -.298E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.184E-04 -.182E-04 0.115E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.100E-03 -.518E-04 -.154E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.387E-04 0.546E-04 0.102E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.845E-04 0.109E-03 -.596E-04
-.312E+02 0.389E+02 -.277E+02 0.366E+02 -.420E+02 0.233E+02 -.550E+01 0.310E+01 0.450E+01 0.219E-04 -.245E-04 0.707E-04
0.453E+02 0.540E+02 -.955E+02 -.510E+02 -.586E+02 0.921E+02 0.574E+01 0.460E+01 0.336E+01 -.148E-03 -.649E-04 0.336E-05
0.470E+02 -.768E+02 -.145E+03 -.520E+02 0.834E+02 0.145E+03 0.499E+01 -.656E+01 0.507E+00 -.106E-03 0.162E-03 0.329E-04
-.247E+02 0.752E+02 -.162E+03 0.271E+02 -.829E+02 0.162E+03 -.238E+01 0.776E+01 -.424E+00 -.639E-04 -.606E-04 0.199E-03
0.297E+02 -.388E+01 -.198E+03 -.341E+02 0.133E+01 0.205E+03 0.430E+01 0.255E+01 -.655E+01 -.649E-04 -.365E-04 0.202E-03
-.895E+02 -.342E+02 -.152E+03 0.972E+02 0.378E+02 0.153E+03 -.761E+01 -.358E+01 -.605E+00 -.766E-05 -.119E-03 0.291E-04
-.647E+01 -.147E+02 -.188E+03 0.817E+01 0.145E+02 0.193E+03 -.197E+01 0.146E-01 -.677E+01 0.187E-04 -.640E-04 -.765E-04
0.523E+02 -.621E+02 -.183E+03 -.537E+02 0.639E+02 0.187E+03 0.134E+01 -.232E+01 -.510E+01 -.303E-04 0.139E-04 0.111E-03
-----------------------------------------------------------------------------------------------
-.954E+02 -.778E+02 0.446E+02 0.327E-12 0.760E-12 0.966E-12 0.955E+02 0.778E+02 -.446E+02 0.183E-02 -.170E-02 0.328E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.006917 0.105441 0.189611
3.60745 1.20693 7.19747 -0.071251 -0.052224 0.043624
2.95586 0.86265 14.26372 0.055560 0.103001 0.209735
0.94443 3.87244 3.50819 -0.012014 -0.035562 0.084036
0.87618 3.72096 10.83849 0.114562 0.435216 -0.247074
3.39064 3.61268 5.35788 -0.004694 0.012409 0.030012
3.35139 3.41015 12.60882 -0.055894 -0.410269 -0.558624
1.22142 6.14950 8.95038 -0.104412 -0.202819 0.300668
3.66488 6.08197 7.18600 -0.019883 0.003097 0.147908
3.14164 5.80421 14.43555 0.170197 -0.011526 0.703707
1.07195 8.73013 3.43572 0.002851 -0.000941 0.080355
0.82611 8.53496 10.86184 0.300275 -0.150721 0.039372
3.47007 8.49364 5.35472 -0.005060 -0.038667 0.025747
3.34069 8.17896 12.62992 -0.070350 0.422599 -0.109906
6.05402 1.68671 9.06180 0.019317 -0.029894 -0.095927
8.43817 0.96283 7.22206 0.077711 -0.012901 0.007568
7.91878 1.18818 14.45327 -0.133724 0.080366 0.114268
5.77992 3.59475 3.48153 0.051799 -0.016377 0.097305
5.81259 4.13731 10.80144 -0.277294 0.780345 -0.124714
8.21829 3.38571 5.37797 0.024750 0.035690 0.027298
8.13731 3.44324 12.56036 0.013720 -0.015418 0.040045
6.12592 6.61369 9.02469 -0.054451 -0.059250 0.207614
8.50051 5.89070 7.14882 0.062977 0.033965 0.127764
7.88720 6.37686 15.27611 0.232500 0.193278 0.207685
5.85112 8.47203 3.45956 0.038160 0.001912 0.111346
5.71534 9.01134 10.85393 0.398651 -0.638275 0.648619
8.31669 8.28469 5.30648 0.000213 0.005678 0.002033
8.16505 8.33974 12.76964 -0.003104 -0.165124 0.161708
9.39816 3.77658 15.24788 -0.118332 0.063894 0.080961
5.28337 2.17943 15.27625 -0.032807 0.106930 0.026057
5.60517 5.04389 16.76828 -0.028779 -0.190629 -0.075915
0.66226 0.16681 2.42295 -0.010133 -0.008356 -0.022358
0.75887 0.29854 10.27441 -0.110304 0.007044 -0.098297
2.90234 2.36454 6.28998 0.000891 0.035814 -0.020440
2.94927 1.83404 12.94441 0.002608 0.135543 0.073537
1.46938 2.63659 2.52250 0.011684 0.026174 -0.030014
1.48663 2.71351 9.72389 -0.035523 -0.172407 -0.131512
4.03951 4.78911 6.27773 0.019822 -0.099618 -0.060221
3.48421 4.30068 13.97454 -0.001955 -0.172711 -0.063014
4.49760 3.02877 4.31449 0.050856 -0.019550 -0.044372
4.33448 3.67200 11.26242 -0.526642 -0.604620 1.509798
2.13493 4.26225 4.55615 -0.062707 0.023321 -0.034185
1.90786 3.96594 12.04179 0.034198 0.043479 0.023843
2.56977 0.70314 8.34894 0.049476 -0.007782 -0.072643
1.46947 0.70055 14.93049 0.097292 -0.024867 -0.081829
0.10127 1.42851 7.87645 -0.058983 0.018133 -0.081359
8.73559 2.24862 15.42179 -0.029532 -0.009061 -0.011631
0.45962 5.08884 2.57202 -0.005813 0.003353 -0.016260
0.65559 5.15467 10.10537 -0.243807 0.170298 -0.458155
2.96912 7.25033 6.28584 -0.016566 0.073994 -0.061137
3.67954 6.71423 13.20661 0.143072 -0.009066 -0.233521
1.58035 7.44972 2.50044 0.009537 -0.018954 -0.026690
1.36834 7.60243 9.65692 -0.024685 0.095227 -0.015960
4.07443 9.68731 6.28742 0.020090 -0.058746 -0.033545
3.64802 9.19631 13.85828 -0.025852 -0.004357 -0.024834
4.60886 7.90561 4.34981 0.039314 0.002959 -0.028766
4.25067 8.49844 11.33230 0.281168 0.026401 -0.255080
2.24022 9.12930 4.50392 -0.047697 0.024572 -0.029800
1.79320 8.42704 12.17299 -0.002118 -0.072402 -0.018988
2.66471 5.64461 8.39878 0.075775 0.024961 -0.113834
0.24468 6.27738 7.66230 -0.032220 0.059029 -0.118986
9.00329 5.26188 15.90210 -0.312737 -0.119972 -0.105951
5.40179 9.64412 2.45033 0.004867 -0.010249 -0.032305
5.57307 0.80063 10.34514 0.084289 -0.050686 0.196012
7.93010 1.91788 6.01076 -0.029491 0.049725 -0.014970
7.63650 1.95249 13.02503 -0.031484 0.033259 0.006061
6.30340 2.32626 2.53849 -0.013946 0.011228 -0.026549
6.38445 3.18246 9.61212 0.080920 -0.086578 0.118769
8.53081 4.35370 6.64493 -0.011368 -0.113228 -0.087940
8.96310 4.17909 13.72833 -0.036118 0.009649 -0.048998
9.46665 3.22759 4.35691 0.080657 -0.023511 -0.054703
9.18737 3.20005 11.41404 1.212143 -0.301929 -1.855028
6.94432 3.96806 4.55966 -0.071906 0.017619 -0.041524
6.84970 4.25219 12.05168 0.004098 0.028744 0.019005
7.35881 0.96868 8.43178 -0.062231 0.016840 0.022356
6.49190 0.97460 15.25861 -0.126810 0.549995 0.154614
4.91743 1.83061 7.91856 0.039844 0.004967 0.023077
3.84436 1.44723 15.51999 -0.003998 0.122711 0.001899
5.36508 4.78358 2.47861 -0.008971 0.014199 -0.054904
5.69316 5.66081 10.26478 -0.177379 0.102877 -0.381180
8.01512 6.79763 5.89224 -0.033115 0.062425 -0.049829
8.11462 6.99025 13.73323 -0.248707 0.006019 0.026396
6.34351 7.18914 2.52059 0.009269 0.002200 -0.030288
6.28342 8.11344 9.62901 -0.011161 0.088430 -0.115645
8.63301 9.22321 6.59846 0.007459 -0.054728 -0.037059
8.63500 9.53554 13.90549 -0.115645 0.015552 0.034493
9.56397 8.15141 4.28599 0.089074 -0.022180 -0.041718
9.09184 8.09275 11.38789 -0.735873 0.307289 1.745931
7.04670 8.88143 4.49138 -0.087537 0.045150 -0.058844
6.72602 8.84200 12.16265 -0.013005 -0.010735 0.016328
7.52852 6.07982 8.43060 0.002331 -0.015683 -0.062001
6.42423 5.66669 15.43258 0.284108 0.501173 0.158702
5.03364 6.65883 7.83177 -0.026656 0.016180 -0.100006
3.98115 5.94241 15.88776 -0.403203 0.025086 -0.127070
5.39014 3.44963 16.28053 -0.489156 -0.335097 -0.124745
5.27517 2.62952 13.67651 -0.036807 0.205235 0.034131
8.08740 7.59519 16.36976 -0.056913 -0.013421 -0.021719
1.18016 3.56611 15.76436 0.011744 0.072974 0.005621
1.61395 6.30292 14.67456 0.018042 0.084457 0.072315
6.72849 4.70914 17.94091 0.746621 -0.135101 0.451734
4.61748 5.88771 17.95858 0.566228 -0.302270 1.692878
0.96997 1.11061 2.51920 0.001940 -0.017280 -0.003050
1.91101 2.92067 1.70578 0.006237 -0.016232 0.012304
0.89969 5.98315 2.57297 0.006596 0.001708 0.003267
2.01151 7.69841 1.66639 -0.001899 -0.010174 0.029553
5.73694 0.83651 2.53741 0.005189 -0.012546 -0.018206
6.67964 2.59178 1.68331 0.003931 -0.011481 0.013989
5.73957 5.70577 2.54378 0.014524 0.012323 0.002713
6.73312 7.44186 1.66745 0.009727 -0.016691 0.023431
5.98636 2.22432 13.12765 -0.100134 -0.007463 0.146493
0.78875 0.14380 14.50023 0.031413 0.039315 0.023724
7.48761 8.35586 16.28267 0.027916 0.001676 0.022167
1.44581 2.62337 15.80202 -0.011247 0.001182 -0.022618
1.12832 5.98430 15.45683 -0.110882 0.002416 0.043759
7.59405 5.13518 17.98833 0.089633 0.084838 -0.176188
4.91689 5.87844 18.93165 -0.271476 -0.147553 -2.058060
3.74376 6.35154 16.82974 0.021699 -0.543682 -1.273262
-----------------------------------------------------------------------------------
total drift: 0.028901 0.044047 0.032813
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.7045430045 eV
energy without entropy= -845.7162309321 energy(sigma->0) = -845.70843898
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.981 0.498 2.109
4 0.627 0.982 0.503 2.113
5 0.622 0.991 0.526 2.139
6 0.619 0.975 0.509 2.103
7 0.602 0.914 0.460 1.976
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.979 0.497 2.103
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.626 0.995 0.524 2.145
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.470 2.035
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.616 0.924 0.449 1.989
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.599 0.890 0.430 1.919
29 0.623 0.954 0.471 2.048
30 0.617 0.942 0.467 2.026
31 0.588 0.866 0.421 1.876
32 1.238 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 1.237 2.975 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 3.001 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.235 2.970 0.005 4.210
42 1.234 2.991 0.005 4.230
43 1.235 3.002 0.006 4.243
44 1.235 2.991 0.006 4.232
45 1.239 2.967 0.010 4.216
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.999 0.006 4.242
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 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.242 2.942 0.006 4.189
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.997 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.237 2.999 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.242 2.936 0.006 4.185
77 1.231 3.005 0.005 4.241
78 1.242 2.969 0.007 4.218
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.228 2.961 0.004 4.193
83 1.238 2.972 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 2.947 0.005 4.185
87 1.229 3.009 0.004 4.242
88 1.238 2.958 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.007 0.005 4.244
92 1.241 2.960 0.006 4.207
93 1.231 3.007 0.005 4.242
94 1.234 2.964 0.007 4.205
95 1.226 2.981 0.004 4.211
96 1.243 2.980 0.010 4.233
97 1.244 2.950 0.011 4.205
98 1.245 2.958 0.011 4.213
99 1.244 2.965 0.011 4.219
100 1.240 2.970 0.010 4.221
101 1.244 2.918 0.009 4.171
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 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.161
116 0.141 0.004 0.000 0.145
117 0.123 0.005 0.000 0.128
--------------------------------------------------
tot 108.03 239.05 15.98 363.05
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1081.119
User time (sec): 890.198
System time (sec): 190.921
Elapsed time (sec): 1081.451
Maximum memory used (kb): 947448.
Average memory used (kb): N/A
Minor page faults: 301771
Major page faults: 0
Voluntary context switches: 22863