iterations/neb0_image06_iter27_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 04:29:48
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 1.63 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 0.595 0.616- 39 1.61 51 1.62 99 1.63 94 1.69
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 76 1.65 47 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 1.70
31 0.575 0.518 0.716- 100 1.67 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 1.63
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 1.70
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 1.69 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 1.63
100 0.691 0.483 0.766- 115 0.97 31 1.67
101 0.474 0.604 0.767- 116 1.00 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 0.857 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.116 0.614 0.660- 99 0.97
115 0.780 0.527 0.768- 100 0.97
116 0.504 0.603 0.808- 101 1.00
117 0.384 0.651 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
0.303416240 0.088587070 0.608870290
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343939350 0.349913380 0.538177480
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322408900 0.595496790 0.616110610
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342811260 0.839465970 0.539088090
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.812541810 0.121965090 0.616956450
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835119210 0.353354060 0.536135910
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.809371990 0.654479720 0.652087280
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837929710 0.855802430 0.545086070
0.964469260 0.387586150 0.650844380
0.542132930 0.223744080 0.652038960
0.574803030 0.517629590 0.715590680
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302648530 0.188277180 0.552538590
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357551410 0.441212730 0.596451280
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195806540 0.407010560 0.513997100
0.263719420 0.072158670 0.356370560
0.150830970 0.071887710 0.637294330
0.010392970 0.146599630 0.336202620
0.896466140 0.230760790 0.658279400
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377666380 0.689102020 0.563692490
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374355250 0.943767670 0.591531060
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.184033130 0.864782670 0.519594090
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.923741860 0.539981130 0.678766870
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783691180 0.200401310 0.555965110
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919807780 0.428874030 0.585982850
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702964390 0.436389370 0.514428870
0.755190000 0.099409530 0.359906590
0.666124900 0.100315840 0.651336820
0.504645980 0.187864810 0.338000330
0.394586410 0.148588440 0.662463210
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.832660350 0.717319560 0.586229300
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886131360 0.978564220 0.593550750
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690265740 0.907395270 0.519164540
0.772605710 0.623934630 0.359856240
0.659411070 0.581895900 0.658803180
0.516571310 0.683355240 0.334295690
0.408770970 0.609782140 0.678272240
0.552831750 0.354049260 0.694927090
0.541354250 0.269885980 0.583796390
0.829906440 0.779408240 0.698718040
0.121113940 0.365975440 0.672899820
0.165598810 0.646907390 0.626399550
0.690668940 0.483155030 0.766017710
0.474375350 0.603756610 0.766688700
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
0.614279980 0.228261670 0.560373750
0.080924720 0.014746600 0.618934260
0.768438140 0.857482040 0.695020930
0.148375610 0.269240720 0.674498820
0.115724400 0.614123970 0.659797840
0.779545610 0.527231540 0.767801530
0.504212710 0.603495430 0.807710740
0.384376860 0.651409040 0.718251840
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
0.30341624 0.08858707 0.60887029
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34393935 0.34991338 0.53817748
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32240890 0.59549679 0.61611061
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34281126 0.83946597 0.53908809
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81254181 0.12196509 0.61695645
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83511921 0.35335406 0.53613591
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.80937199 0.65447972 0.65208728
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83792971 0.85580243 0.54508607
0.96446926 0.38758615 0.65084438
0.54213293 0.22374408 0.65203896
0.57480303 0.51762959 0.71559068
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30264853 0.18827718 0.55253859
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35755141 0.44121273 0.59645128
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19580654 0.40701056 0.51399710
0.26371942 0.07215867 0.35637056
0.15083097 0.07188771 0.63729433
0.01039297 0.14659963 0.33620262
0.89646614 0.23076079 0.65827940
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37766638 0.68910202 0.56369249
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37435525 0.94376767 0.59153106
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18403313 0.86478267 0.51959409
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92374186 0.53998113 0.67876687
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78369118 0.20040131 0.55596511
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91980778 0.42887403 0.58598285
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70296439 0.43638937 0.51442887
0.75519000 0.09940953 0.35990659
0.66612490 0.10031584 0.65133682
0.50464598 0.18786481 0.33800033
0.39458641 0.14858844 0.66246321
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83266035 0.71731956 0.58622930
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88613136 0.97856422 0.59355075
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69026574 0.90739527 0.51916454
0.77260571 0.62393463 0.35985624
0.65941107 0.58189590 0.65880318
0.51657131 0.68335524 0.33429569
0.40877097 0.60978214 0.67827224
0.55283175 0.35404926 0.69492709
0.54135425 0.26988598 0.58379639
0.82990644 0.77940824 0.69871804
0.12111394 0.36597544 0.67289982
0.16559881 0.64690739 0.62639955
0.69066894 0.48315503 0.76601771
0.47437535 0.60375661 0.76668870
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
0.61427998 0.22826167 0.56037375
0.08092472 0.01474660 0.61893426
0.76843814 0.85748204 0.69502093
0.14837561 0.26924072 0.67449882
0.11572440 0.61412397 0.65979784
0.77954561 0.52723154 0.76780153
0.50421271 0.60349543 0.80771074
0.38437686 0.65140904 0.71825184
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95658494 0.86322076 14.26441832
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.35145509 3.40966795 12.60824978
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14165549 5.80271128 14.43404222
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34046262 8.18002504 12.62958326
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.91766741 1.18846687 14.45385828
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13766882 3.44319503 12.56042054
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.88677967 6.37745983 15.27689213
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16505523 8.33921273 12.77010202
9.39809710 3.77676347 15.24777386
5.28271675 2.18023391 15.27576010
5.60106466 5.04394837 16.76462946
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94910412 1.83463309 12.94469727
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48409536 4.29931803 13.97346972
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90800158 3.96604114 12.04175958
2.56976642 0.70313717 8.34893544
1.46974524 0.70049685 14.93032763
0.10127243 1.42851371 7.87644740
8.73545294 2.24860698 15.42195913
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68010206 6.71483060 13.20600727
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64783735 9.19637418 13.85820038
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79327771 8.42671907 12.17288407
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.00123628 5.26174892 15.90193302
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63653764 1.95277449 13.02497269
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96290135 4.17908579 13.72821870
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84990996 4.25231767 12.05187495
7.35881302 0.96867827 8.43177642
6.49093419 0.97750965 15.25931059
4.91743192 1.83061483 7.91856357
3.84497625 1.44789331 15.51997610
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.11370890 6.98979133 13.73399245
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63474753 9.53544290 13.90551703
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72617026 8.84194988 12.16282071
7.52851727 6.07981869 8.43059684
6.42551248 5.67017986 15.43423008
5.03363615 6.65883213 7.83177245
3.98319514 5.94191230 15.89034499
5.38696948 3.44996929 16.28052949
5.27512905 2.62985535 13.67699501
8.08687392 7.59480330 16.36934265
1.18017299 3.56618180 15.76448166
1.61364780 6.30367262 14.67508821
6.73009917 4.70801722 17.94601778
4.62246521 5.88319761 17.96173752
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
5.98574069 2.22425476 13.12825690
0.78855637 0.14369559 14.50019378
7.48790714 8.35557939 16.28272794
1.44581942 2.62356773 15.80194252
1.12765559 5.98422048 15.45753266
7.59614188 5.13751284 17.98780855
4.91320999 5.88065259 18.92278875
3.74549112 6.34753814 16.82697427
--------------------------------------------------------------------------------------------------------
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 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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 1345
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) : 0.4234374E+04 (-0.2385446E+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 = 46038.42482186
-Hartree energ DENC = -76156.60601990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81190747
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00725246
eigenvalues EBANDS = -1920.32384045
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.37403784 eV
energy without entropy = 4234.36678538 energy(sigma->0) = 4234.37162035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4658860E+04 (-0.4561220E+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 = 46038.42482186
-Hartree energ DENC = -76156.60601990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81190747
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02199104
eigenvalues EBANDS = -6579.19878202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.48616515 eV
energy without entropy = -424.50815619 energy(sigma->0) = -424.49349550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5171206E+03 (-0.5148222E+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 = 46038.42482186
-Hartree energ DENC = -76156.60601990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81190747
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01364092
eigenvalues EBANDS = -7096.31102493
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.60675817 eV
energy without entropy = -941.62039909 energy(sigma->0) = -941.61130514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1243086E+02 (-0.1238538E+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 = 46038.42482186
-Hartree energ DENC = -76156.60601990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81190747
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01369832
eigenvalues EBANDS = -7108.74193927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.03761511 eV
energy without entropy = -954.05131344 energy(sigma->0) = -954.04218122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4041396E+00 (-0.4035819E+00)
number of electron 560.0000362 magnetization
augmentation part 51.8744396 magnetization
Broyden mixing:
rms(total) = 0.80910E+01 rms(broyden)= 0.80853E+01
rms(prec ) = 0.84034E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -76156.60601990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81190747
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01365258
eigenvalues EBANDS = -7109.14603314
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.44175473 eV
energy without entropy = -954.45540731 energy(sigma->0) = -954.44630559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1078209E+03 (-0.4698484E+02)
number of electron 560.0000306 magnetization
augmentation part 42.2340080 magnetization
Broyden mixing:
rms(total) = 0.37403E+01 rms(broyden)= 0.37380E+01
rms(prec ) = 0.37733E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1317
1.1317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -77470.99315580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.47196668
PAW double counting = 45728.29573193 -45331.58858103
entropy T*S EENTRO = 0.01159972
eigenvalues EBANDS = -5746.96036856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62081420 eV
energy without entropy = -846.63241392 energy(sigma->0) = -846.62468077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4432598E+00 (-0.1461916E+01)
number of electron 560.0000305 magnetization
augmentation part 41.5541915 magnetization
Broyden mixing:
rms(total) = 0.14543E+01 rms(broyden)= 0.14541E+01
rms(prec ) = 0.14829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
1.2738 1.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -77685.93161956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.44362370
PAW double counting = 65096.38779868 -64699.33229124
entropy T*S EENTRO = 0.01159826
eigenvalues EBANDS = -5542.89865710
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17755440 eV
energy without entropy = -846.18915266 energy(sigma->0) = -846.18142049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3542850E+00 (-0.9653388E-01)
number of electron 560.0000305 magnetization
augmentation part 41.7672814 magnetization
Broyden mixing:
rms(total) = 0.59883E+00 rms(broyden)= 0.59881E+00
rms(prec ) = 0.61691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5553
1.0829 1.0829 2.5000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -77790.81183124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.32487925
PAW double counting = 74873.28006647 -74476.27262109
entropy T*S EENTRO = 0.01159881
eigenvalues EBANDS = -5441.49735441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82326936 eV
energy without entropy = -845.83486817 energy(sigma->0) = -845.82713563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7376823E-01 (-0.4271385E-01)
number of electron 560.0000305 magnetization
augmentation part 41.6923762 magnetization
Broyden mixing:
rms(total) = 0.86690E-01 rms(broyden)= 0.86647E-01
rms(prec ) = 0.99925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
2.5160 1.0343 1.0343 1.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -77926.93447784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24074287
PAW double counting = 82701.89754635 -82305.44823692
entropy T*S EENTRO = 0.01159875
eigenvalues EBANDS = -5310.65866720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74950112 eV
energy without entropy = -845.76109988 energy(sigma->0) = -845.75336737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.5676117E-02 (-0.6978794E-02)
number of electron 560.0000305 magnetization
augmentation part 41.6503876 magnetization
Broyden mixing:
rms(total) = 0.57474E-01 rms(broyden)= 0.57443E-01
rms(prec ) = 0.68733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
2.5599 1.6470 1.0161 1.0161 0.7289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -77955.06136926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.80127520
PAW double counting = 82267.35923537 -81870.87283169
entropy T*S EENTRO = 0.01159856
eigenvalues EBANDS = -5283.12372604
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74382501 eV
energy without entropy = -845.75542356 energy(sigma->0) = -845.74769119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6674774E-02 (-0.7222932E-03)
number of electron 560.0000305 magnetization
augmentation part 41.6639325 magnetization
Broyden mixing:
rms(total) = 0.31786E-01 rms(broyden)= 0.31782E-01
rms(prec ) = 0.44047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
2.4907 2.2862 1.0335 1.0335 1.0229 1.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -77970.55357250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93893746
PAW double counting = 82063.56982709 -81666.99425300
entropy T*S EENTRO = 0.01159899
eigenvalues EBANDS = -5267.85168113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73715023 eV
energy without entropy = -845.74874923 energy(sigma->0) = -845.74101656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.6392991E-02 (-0.7456718E-03)
number of electron 560.0000305 magnetization
augmentation part 41.6632509 magnetization
Broyden mixing:
rms(total) = 0.12707E-01 rms(broyden)= 0.12694E-01
rms(prec ) = 0.24357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
2.9556 2.5067 1.1543 1.1543 0.9298 0.9344 0.9344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -77993.97946528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10478153
PAW double counting = 81728.57768592 -81331.93204651
entropy T*S EENTRO = 0.01160061
eigenvalues EBANDS = -5244.65530637
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73075724 eV
energy without entropy = -845.74235786 energy(sigma->0) = -845.73462411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.5100691E-03 (-0.5264721E-03)
number of electron 560.0000305 magnetization
augmentation part 41.6691235 magnetization
Broyden mixing:
rms(total) = 0.14856E-01 rms(broyden)= 0.14849E-01
rms(prec ) = 0.20126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
3.1731 2.5367 1.1511 1.1511 1.1668 1.1668 0.8961 0.8961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -78012.39867829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19424248
PAW double counting = 81641.52600548 -81244.82816854
entropy T*S EENTRO = 0.01160324
eigenvalues EBANDS = -5226.37724441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73024717 eV
energy without entropy = -845.74185042 energy(sigma->0) = -845.73411492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3409600E-02 (-0.3727352E-03)
number of electron 560.0000305 magnetization
augmentation part 41.6668617 magnetization
Broyden mixing:
rms(total) = 0.10374E-01 rms(broyden)= 0.10363E-01
rms(prec ) = 0.13696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6237
3.5776 2.3694 2.3694 1.1500 1.1500 1.0478 0.9419 1.0036 1.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -78024.13470430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23432684
PAW double counting = 81692.29151291 -81295.59559233
entropy T*S EENTRO = 0.01160461
eigenvalues EBANDS = -5214.68279736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73365677 eV
energy without entropy = -845.74526138 energy(sigma->0) = -845.73752498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5119253E-02 (-0.1427809E-03)
number of electron 560.0000305 magnetization
augmentation part 41.6653863 magnetization
Broyden mixing:
rms(total) = 0.40172E-02 rms(broyden)= 0.40099E-02
rms(prec ) = 0.58553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7597
5.1751 2.7778 2.4696 1.0895 1.0895 1.1050 1.1050 0.9143 0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -78035.61529834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26934744
PAW double counting = 81795.38895474 -81398.69987226
entropy T*S EENTRO = 0.01160777
eigenvalues EBANDS = -5203.23550823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73877603 eV
energy without entropy = -845.75038379 energy(sigma->0) = -845.74264528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2555681E-02 (-0.5353812E-04)
number of electron 560.0000305 magnetization
augmentation part 41.6633070 magnetization
Broyden mixing:
rms(total) = 0.38019E-02 rms(broyden)= 0.38000E-02
rms(prec ) = 0.44556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7469
5.6479 2.7604 2.4747 1.0324 1.0324 1.2142 1.0732 1.0732 1.0603 0.9237
0.9237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -78040.88336975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27865070
PAW double counting = 81803.47874301 -81406.79475244
entropy T*S EENTRO = 0.01160922
eigenvalues EBANDS = -5197.97420530
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74133171 eV
energy without entropy = -845.75294093 energy(sigma->0) = -845.74520145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1182472E-02 (-0.2118158E-04)
number of electron 560.0000305 magnetization
augmentation part 41.6640249 magnetization
Broyden mixing:
rms(total) = 0.23893E-02 rms(broyden)= 0.23877E-02
rms(prec ) = 0.28877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7528
5.9383 2.7218 2.4379 1.3906 1.3906 1.2215 1.0223 1.0223 0.9497 0.9497
0.9947 0.9947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -78041.75003130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27205975
PAW double counting = 81790.60175820 -81393.91666439
entropy T*S EENTRO = 0.01160917
eigenvalues EBANDS = -5197.10323847
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74251418 eV
energy without entropy = -845.75412335 energy(sigma->0) = -845.74638390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.9626849E-03 (-0.3534151E-05)
number of electron 560.0000305 magnetization
augmentation part 41.6641378 magnetization
Broyden mixing:
rms(total) = 0.98002E-03 rms(broyden)= 0.97957E-03
rms(prec ) = 0.14140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9068
7.3444 3.2545 2.5601 2.4017 0.9825 0.9825 1.1592 1.1592 0.8940 1.0385
1.0385 0.9866 0.9866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -78042.27033654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26829874
PAW double counting = 81780.00437287 -81383.32020836
entropy T*S EENTRO = 0.01160917
eigenvalues EBANDS = -5196.57920560
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74347687 eV
energy without entropy = -845.75508603 energy(sigma->0) = -845.74734659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.6356313E-03 (-0.3517155E-05)
number of electron 560.0000305 magnetization
augmentation part 41.6642645 magnetization
Broyden mixing:
rms(total) = 0.67581E-03 rms(broyden)= 0.67526E-03
rms(prec ) = 0.83026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8987
7.4795 3.3505 2.5482 2.4398 1.3073 1.3073 0.9968 0.9968 1.1835 1.0655
1.0655 0.9949 0.9233 0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -78042.79519788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26512122
PAW double counting = 81778.42259129 -81381.73966995
entropy T*S EENTRO = 0.01160931
eigenvalues EBANDS = -5196.05055933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74411250 eV
energy without entropy = -845.75572180 energy(sigma->0) = -845.74798226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.1378446E-03 (-0.2428965E-05)
number of electron 560.0000305 magnetization
augmentation part 41.6640394 magnetization
Broyden mixing:
rms(total) = 0.57234E-03 rms(broyden)= 0.57138E-03
rms(prec ) = 0.65084E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8253
7.5813 3.3909 2.6459 2.4540 0.9981 0.9981 1.1771 1.1771 0.9779 0.9779
1.1204 1.1204 1.0275 0.8662 0.8662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -78042.80040861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26723891
PAW double counting = 81778.60468849 -81381.92148837
entropy T*S EENTRO = 0.01160938
eigenvalues EBANDS = -5196.04788299
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74425034 eV
energy without entropy = -845.75585972 energy(sigma->0) = -845.74812013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.3263869E-04 (-0.3099175E-06)
number of electron 560.0000305 magnetization
augmentation part 41.6641684 magnetization
Broyden mixing:
rms(total) = 0.47479E-03 rms(broyden)= 0.47475E-03
rms(prec ) = 0.53540E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8009
7.5537 3.3897 2.6191 2.4122 1.3553 1.3553 1.2182 1.0613 1.0613 0.8824
0.9231 0.9231 1.0041 1.0041 1.0260 1.0260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -78042.78263150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26626683
PAW double counting = 81777.83881679 -81381.15498384
entropy T*S EENTRO = 0.01160936
eigenvalues EBANDS = -5196.06535347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74428298 eV
energy without entropy = -845.75589234 energy(sigma->0) = -845.74815277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.3418246E-04 (-0.2074273E-06)
number of electron 560.0000305 magnetization
augmentation part 41.6641941 magnetization
Broyden mixing:
rms(total) = 0.18768E-03 rms(broyden)= 0.18750E-03
rms(prec ) = 0.24860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9262
7.9957 4.6673 2.8864 2.5286 2.2182 1.0612 1.0612 1.0055 1.0055 1.2016
1.2016 1.1968 1.0176 1.0176 0.9197 0.8808 0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -78042.76057951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26665052
PAW double counting = 81778.65880545 -81381.97457691
entropy T*S EENTRO = 0.01160934
eigenvalues EBANDS = -5196.08821891
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74431716 eV
energy without entropy = -845.75592650 energy(sigma->0) = -845.74818694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.3114122E-04 (-0.2030325E-06)
number of electron 560.0000305 magnetization
augmentation part 41.6641734 magnetization
Broyden mixing:
rms(total) = 0.14506E-03 rms(broyden)= 0.14492E-03
rms(prec ) = 0.16395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8880
8.1431 4.5215 2.8977 2.4995 2.1428 1.0878 1.0878 0.9923 0.9923 1.3488
1.2092 1.2092 1.0887 1.0887 0.9564 0.8837 0.9172 0.9172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -78042.76197291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26716097
PAW double counting = 81778.41134297 -81381.72677076
entropy T*S EENTRO = 0.01160934
eigenvalues EBANDS = -5196.08771076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74434830 eV
energy without entropy = -845.75595764 energy(sigma->0) = -845.74821808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1510292E-05 (-0.1084232E-06)
number of electron 560.0000305 magnetization
augmentation part 41.6641734 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.42482186
-Hartree energ DENC = -78042.77357202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26721820
PAW double counting = 81778.61794219 -81381.93343980
entropy T*S EENTRO = 0.01160934
eigenvalues EBANDS = -5196.07610057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74434981 eV
energy without entropy = -845.75595915 energy(sigma->0) = -845.74821959
--------------------------------------------------------------------------------------------------------
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 -90.1622 2 -90.2154 3 -89.9748 4 -89.9915 5 -89.9067
6 -90.1995 7 -90.2745 8 -90.0654 9 -90.1664 10 -90.0912
11 -89.9705 12 -90.2518 13 -90.1895 14 -90.1178 15 -90.3023
16 -90.1954 17 -90.8891 18 -90.0052 19 -90.1740 20 -90.1693
21 -90.2031 22 -90.1034 23 -90.0973 24 -90.3506 25 -89.9893
26 -90.3831 27 -90.1676 28 -90.9988 29 -90.5319 30 -90.3733
31 -90.3531 32 -75.5094 33 -76.1375 34 -76.0979 35 -75.7747
36 -76.5238 37 -75.9436 38 -76.0947 39 -75.8795 40 -76.0701
41 -75.9977 42 -76.0767 43 -75.5027 44 -76.0771 45 -76.0541
46 -76.0850 47 -76.4186 48 -75.5353 49 -75.8468 50 -76.0555
51 -76.1131 52 -76.5071 53 -76.0669 54 -76.1080 55 -75.9933
56 -76.0616 57 -76.1467 58 -76.0602 59 -76.1715 60 -76.0169
61 -75.9819 62 -76.1923 63 -75.5396 64 -76.3180 65 -76.0830
66 -76.6360 67 -76.5700 68 -76.2453 69 -76.0616 70 -76.3309
71 -76.0795 72 -76.1382 73 -76.0612 74 -76.3137 75 -76.1482
76 -76.3610 77 -76.1738 78 -75.9736 79 -75.5650 80 -75.9416
81 -76.0467 82 -76.2172 83 -76.5672 84 -76.0731 85 -76.1033
86 -76.6701 87 -76.0614 88 -76.3191 89 -76.0476 90 -76.2419
91 -76.0669 92 -75.7296 93 -76.0866 94 -76.5423 95 -75.8396
96 -76.1449 97 -75.9287 98 -76.1409 99 -75.9256 100 -75.0685
101 -76.0012 102 -38.9976 103 -40.7501 104 -39.0370 105 -40.7261
106 -39.0093 107 -40.7853 108 -39.0429 109 -40.7859 110 -40.0976
111 -40.0384 112 -40.2256 113 -39.9993 114 -39.9885 115 -39.5586
116 -39.7571 117 -39.4755
E-fermi : -1.5842 XC(G=0): -6.1333 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.6117 2.00000
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258 -3.0040 2.00000
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260 -2.9597 2.00000
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262 -2.9203 2.00000
263 -2.8934 2.00000
264 -2.8747 2.00000
265 -2.8152 2.00000
266 -2.7968 2.00000
267 -2.7515 2.00000
268 -2.7473 2.00000
269 -2.7350 2.00000
270 -2.6883 2.00000
271 -2.6476 2.00000
272 -2.6243 2.00000
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274 -2.5874 2.00000
275 -2.5555 2.00000
276 -2.5207 2.00000
277 -2.4956 2.00000
278 -2.4626 2.00000
279 -2.2478 2.00003
280 -1.7544 2.00385
281 2.7182 -0.00000
282 3.0715 -0.00000
283 3.6433 -0.00000
284 4.0241 0.00000
285 4.3352 0.00000
286 4.3597 0.00000
287 4.5207 0.00000
288 4.6495 0.00000
289 4.6876 0.00000
290 4.8742 0.00000
291 4.9798 0.00000
292 5.0442 0.00000
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294 5.2322 0.00000
295 5.2632 0.00000
296 5.3495 0.00000
297 5.3764 0.00000
298 5.4128 0.00000
299 5.5039 0.00000
300 5.5631 0.00000
301 5.6120 0.00000
302 5.7038 0.00000
303 5.7888 0.00000
304 5.8467 0.00000
305 5.8910 0.00000
306 5.9600 0.00000
307 6.0300 0.00000
308 6.0945 0.00000
309 6.1303 0.00000
310 6.1957 0.00000
311 6.2038 0.00000
312 6.2424 0.00000
313 6.3407 0.00000
314 6.3653 0.00000
315 6.3878 0.00000
316 6.4385 0.00000
317 6.4636 0.00000
318 6.5027 0.00000
319 6.5253 0.00000
320 6.5398 0.00000
321 6.5945 0.00000
322 6.6067 0.00000
323 6.6195 0.00000
324 6.6580 0.00000
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327 6.7545 0.00000
328 6.7650 0.00000
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330 6.8423 0.00000
331 6.8757 0.00000
332 6.9001 0.00000
333 6.9436 0.00000
334 6.9532 0.00000
335 7.0029 0.00000
336 7.0359 0.00000
337 7.0662 0.00000
338 7.0889 0.00000
339 7.1332 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.6909 2.00000
3 -21.6383 2.00000
4 -21.5822 2.00000
5 -21.5011 2.00000
6 -21.4282 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.193 26.782 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.782 37.378 -0.003 -0.002 -0.002 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -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 4.281 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 14.898 -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 -0.005 -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 57509.66714 57439.95723-68911.38807 -44.20961 346.15931 -116.94182
Hartree 67591.87163 67228.94125-56778.01682 10.01017 344.03718 -30.52754
E(xc) -2610.09389 -2608.54404 -2609.54073 0.72000 -0.12319 -0.21443
Local ************************117800.73559 55.00107 -697.35637 107.26433
n-local -804.39191 -796.61438 -782.07953 -10.43611 -1.45734 -3.79869
augment 336.89680 331.86989 329.02006 -0.03275 0.54863 2.87047
Kinetic 10549.65507 10468.70747 10419.82034 -2.25830 6.68956 42.32537
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5140749 -28.7371739 -47.8519807 8.7944755 -1.5022163 0.9776742
in kB -14.7750909 -20.6977091 -34.4649889 6.3341474 -1.0819587 0.7041616
external PRESSURE = -23.3125963 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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0.924E+02 -.150E+03 -.696E+03 -.106E+03 0.173E+03 0.670E+03 0.132E+02 -.230E+02 0.265E+02 -.149E-03 0.123E-04 0.787E-03
-.104E+03 0.768E+02 -.915E+03 0.894E+02 -.102E+03 0.935E+03 0.155E+02 0.249E+02 -.196E+02 0.329E-03 -.489E-03 0.358E-03
0.135E+03 -.130E+03 -.872E+03 -.155E+03 0.139E+03 0.858E+03 0.206E+02 -.984E+01 0.151E+02 -.956E-04 -.268E-03 0.230E-04
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.475E-05 -.587E-05 -.195E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.883E-04 -.121E-03 0.424E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.184E-04 0.559E-04 0.606E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.103E-03 0.657E-04 0.829E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.197E-04 -.326E-05 0.242E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.291E-04 -.108E-03 0.283E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.208E-04 0.195E-04 0.106E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.300E-04 0.584E-04 0.796E-04
-.313E+02 0.389E+02 -.276E+02 0.367E+02 -.420E+02 0.233E+02 -.550E+01 0.311E+01 0.450E+01 0.335E-04 -.308E-04 0.663E-04
0.453E+02 0.540E+02 -.955E+02 -.510E+02 -.585E+02 0.922E+02 0.574E+01 0.460E+01 0.336E+01 -.907E-04 -.587E-05 0.288E-04
0.470E+02 -.769E+02 -.145E+03 -.520E+02 0.835E+02 0.145E+03 0.499E+01 -.658E+01 0.504E+00 -.313E-04 0.709E-04 0.436E-04
-.247E+02 0.752E+02 -.161E+03 0.271E+02 -.830E+02 0.162E+03 -.238E+01 0.776E+01 -.423E+00 -.609E-04 -.472E-04 0.172E-03
0.296E+02 -.386E+01 -.198E+03 -.340E+02 0.131E+01 0.204E+03 0.429E+01 0.255E+01 -.653E+01 -.722E-04 -.488E-04 0.187E-03
-.892E+02 -.343E+02 -.152E+03 0.968E+02 0.379E+02 0.152E+03 -.755E+01 -.358E+01 -.555E+00 0.599E-04 -.817E-04 0.246E-04
-.648E+01 -.153E+02 -.190E+03 0.843E+01 0.151E+02 0.196E+03 -.204E+01 -.366E-01 -.713E+01 -.335E-05 -.712E-04 -.160E-03
0.525E+02 -.622E+02 -.184E+03 -.539E+02 0.641E+02 0.188E+03 0.136E+01 -.236E+01 -.525E+01 0.840E-05 -.341E-04 0.745E-04
-----------------------------------------------------------------------------------------------
-.964E+02 -.776E+02 0.442E+02 0.116E-11 -.341E-12 0.469E-11 0.964E+02 0.776E+02 -.442E+02 0.135E-02 -.304E-02 0.313E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.006469 0.104400 0.184915
3.60745 1.20693 7.19747 -0.071370 -0.052530 0.038928
2.95658 0.86322 14.26442 0.031310 0.089576 0.194440
0.94443 3.87244 3.50819 -0.012029 -0.035521 0.079733
0.87618 3.72096 10.83849 0.112338 0.435744 -0.250820
3.39064 3.61268 5.35788 -0.004754 0.012428 0.025472
3.35146 3.40967 12.60825 -0.061504 -0.417789 -0.588140
1.22142 6.14950 8.95038 -0.104361 -0.202793 0.296335
3.66488 6.08197 7.18600 -0.020042 0.002866 0.143482
3.14166 5.80271 14.43404 0.161479 0.040226 0.742878
1.07195 8.73013 3.43572 0.002890 -0.001109 0.076169
0.82611 8.53496 10.86184 0.294716 -0.151445 0.034545
3.47007 8.49364 5.35472 -0.005105 -0.038800 0.021287
3.34046 8.18003 12.62958 -0.060813 0.403478 -0.101167
6.05402 1.68671 9.06180 0.020273 -0.030717 -0.100310
8.43817 0.96283 7.22206 0.077226 -0.013585 0.003239
7.91767 1.18847 14.45386 -0.104999 0.082147 0.097270
5.77992 3.59475 3.48153 0.051953 -0.016323 0.092576
5.81259 4.13731 10.80144 -0.264332 0.782341 -0.121767
8.21829 3.38571 5.37797 0.024616 0.036053 0.022819
8.13767 3.44320 12.56042 -0.001024 -0.010738 0.037362
6.12592 6.61369 9.02469 -0.053718 -0.059643 0.203467
8.50051 5.89070 7.14882 0.062443 0.033347 0.123606
7.88678 6.37746 15.27689 0.272649 0.194872 0.196745
5.85112 8.47203 3.45956 0.038325 0.001572 0.106838
5.71534 9.01134 10.85393 0.407423 -0.639041 0.650329
8.31669 8.28469 5.30648 0.000102 0.005927 -0.002373
8.16506 8.33921 12.77010 -0.006786 -0.164849 0.158947
9.39810 3.77676 15.24777 -0.133353 0.065686 0.095384
5.28272 2.18023 15.27576 -0.020656 0.120508 0.049619
5.60106 5.04395 16.76463 0.172020 -0.203291 0.150709
0.66226 0.16681 2.42295 -0.010028 -0.008965 -0.020819
0.75887 0.29854 10.27441 -0.109328 0.005935 -0.095954
2.90234 2.36454 6.28998 0.000989 0.034550 -0.018128
2.94910 1.83463 12.94470 0.004122 0.113346 0.080700
1.46938 2.63659 2.52250 0.011508 0.026360 -0.028383
1.48663 2.71351 9.72389 -0.034975 -0.171310 -0.128830
4.03951 4.78911 6.27773 0.019896 -0.098648 -0.057989
3.48410 4.29932 13.97347 0.002470 -0.130386 -0.020001
4.49760 3.02877 4.31449 0.049694 -0.019819 -0.042013
4.33448 3.67200 11.26242 -0.525133 -0.605526 1.508058
2.13493 4.26225 4.55615 -0.061582 0.023092 -0.031900
1.90800 3.96604 12.04176 0.032502 0.044119 0.022147
2.56977 0.70314 8.34894 0.048529 -0.007783 -0.070329
1.46975 0.70050 14.93033 0.095731 -0.028097 -0.085534
0.10127 1.42851 7.87645 -0.057620 0.018213 -0.078965
8.73545 2.24861 15.42196 -0.027374 -0.007894 -0.016626
0.45962 5.08884 2.57202 -0.005700 0.002706 -0.014569
0.65559 5.15467 10.10537 -0.243503 0.168824 -0.455877
2.96912 7.25033 6.28584 -0.016452 0.072819 -0.058942
3.68010 6.71483 13.20601 0.131852 -0.034520 -0.201151
1.58035 7.44972 2.50044 0.009346 -0.018598 -0.025114
1.36834 7.60243 9.65692 -0.024447 0.096099 -0.014215
4.07443 9.68731 6.28742 0.020114 -0.057701 -0.031275
3.64784 9.19637 13.85820 -0.022804 0.011557 -0.015119
4.60886 7.90561 4.34981 0.038186 0.002793 -0.026465
4.25067 8.49844 11.33230 0.284214 0.030996 -0.261211
2.24022 9.12930 4.50392 -0.046608 0.024384 -0.027534
1.79328 8.42672 12.17288 -0.011542 -0.068488 -0.020227
2.66471 5.64461 8.39878 0.074847 0.024764 -0.111697
0.24468 6.27738 7.66230 -0.031126 0.058918 -0.116740
9.00124 5.26175 15.90193 -0.278766 -0.138183 -0.108921
5.40179 9.64412 2.45033 0.004841 -0.010872 -0.030637
5.57307 0.80063 10.34514 0.083285 -0.051506 0.198237
7.93010 1.91788 6.01076 -0.029285 0.048554 -0.012748
7.63654 1.95277 13.02497 -0.037135 0.019871 0.016970
6.30340 2.32626 2.53849 -0.014156 0.011389 -0.024754
6.38445 3.18246 9.61212 0.079830 -0.085724 0.120993
8.53081 4.35370 6.64493 -0.011160 -0.112336 -0.085830
8.96290 4.17909 13.72822 -0.024758 0.012245 -0.043179
9.46665 3.22759 4.35691 0.079616 -0.023971 -0.052499
9.18737 3.20005 11.41404 1.220211 -0.302963 -1.861345
6.94432 3.96806 4.55966 -0.070716 0.017356 -0.039121
6.84991 4.25232 12.05187 -0.002277 0.026735 0.011971
7.35881 0.96868 8.43178 -0.063405 0.017131 0.024461
6.49093 0.97751 15.25931 -0.111719 0.519510 0.154095
4.91743 1.83061 7.91856 0.040819 0.005069 0.025400
3.84498 1.44789 15.51998 -0.031574 0.107448 0.006313
5.36508 4.78358 2.47861 -0.009018 0.013456 -0.052909
5.69316 5.66081 10.26478 -0.178629 0.100914 -0.379004
8.01512 6.79763 5.89224 -0.032893 0.061359 -0.047647
8.11371 6.98979 13.73399 -0.240770 0.020832 0.003414
6.34351 7.18914 2.52059 0.009065 0.002677 -0.028452
6.28342 8.11344 9.62901 -0.012218 0.089217 -0.113592
8.63301 9.22321 6.59846 0.007622 -0.053748 -0.034834
8.63475 9.53544 13.90552 -0.126943 0.030547 0.046032
9.56397 8.15141 4.28599 0.088026 -0.022552 -0.039557
9.09184 8.09275 11.38789 -0.736626 0.305177 1.752014
7.04670 8.88143 4.49138 -0.086408 0.044962 -0.056567
6.72617 8.84195 12.16282 -0.018863 -0.011327 0.011299
7.52852 6.07982 8.43060 0.001206 -0.015493 -0.059930
6.42551 5.67018 15.43423 0.197600 0.445801 0.150097
5.03364 6.65883 7.83177 -0.025718 0.016189 -0.097838
3.98320 5.94191 15.89034 -0.400409 -0.055120 -0.309860
5.38697 3.44997 16.28053 -0.478741 -0.327946 -0.137710
5.27513 2.62986 13.67700 -0.046163 0.217704 0.013273
8.08687 7.59480 16.36934 -0.032479 0.008255 0.002385
1.18017 3.56618 15.76448 0.008131 0.084043 0.000553
1.61365 6.30367 14.67509 0.057375 0.058836 0.087710
6.73010 4.70802 17.94602 0.679483 -0.081314 0.276738
4.62247 5.88320 17.96174 0.324892 -0.241490 1.192429
0.96997 1.11061 2.51920 0.001958 -0.017217 -0.003472
1.91101 2.92067 1.70578 0.006254 -0.016334 0.011578
0.89969 5.98315 2.57297 0.006633 0.001697 0.002796
2.01151 7.69841 1.66639 -0.001878 -0.010400 0.028886
5.73694 0.83651 2.53741 0.005261 -0.012411 -0.018654
6.67964 2.59178 1.68331 0.003941 -0.011544 0.013092
5.73957 5.70577 2.54378 0.014580 0.012315 0.002166
6.73312 7.44186 1.66745 0.009722 -0.016972 0.022563
5.98574 2.22425 13.12826 -0.087497 -0.010778 0.136833
0.78856 0.14370 14.50019 0.042030 0.047371 0.028347
7.48791 8.35558 16.28273 0.016964 0.016428 0.023707
1.44582 2.62357 15.80194 -0.011571 -0.005097 -0.020946
1.12766 5.98422 15.45753 -0.098784 0.008739 0.025340
7.59614 5.13751 17.98781 0.018834 0.049329 -0.185032
4.91321 5.88065 18.92279 -0.089500 -0.184278 -1.589529
3.74549 6.34754 16.82697 -0.025283 -0.476313 -1.152943
-----------------------------------------------------------------------------------
total drift: 0.028562 0.058990 0.033660
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.7443498136 eV
energy without entropy= -845.7559591540 energy(sigma->0) = -845.74821959
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.603 0.915 0.461 1.978
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.976 0.495 2.097
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 0.525 2.145
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.945 0.469 2.034
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.927 0.451 1.994
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 0.889 0.430 1.918
29 0.623 0.953 0.471 2.047
30 0.617 0.944 0.468 2.030
31 0.588 0.864 0.419 1.871
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 4.228
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 4.211
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 2.959 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 4.232
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 4.190
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 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.237 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.242 2.937 0.006 4.185
77 1.231 3.005 0.005 4.241
78 1.242 2.970 0.007 4.219
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 2.946 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 2.962 0.006 4.209
93 1.231 3.007 0.005 4.242
94 1.234 2.965 0.007 4.206
95 1.226 2.982 0.004 4.212
96 1.243 2.981 0.010 4.234
97 1.244 2.951 0.011 4.206
98 1.245 2.958 0.011 4.213
99 1.244 2.963 0.011 4.218
100 1.241 2.965 0.010 4.216
101 1.243 2.927 0.009 4.179
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 0.153
111 0.147 0.006 0.000 0.153
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 0.160
116 0.144 0.005 0.000 0.149
117 0.124 0.005 0.000 0.130
--------------------------------------------------
tot 108.03 239.06 15.98 363.06
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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): 1078.113
User time (sec): 894.005
System time (sec): 184.108
Elapsed time (sec): 1078.418
Maximum memory used (kb): 943152.
Average memory used (kb): N/A
Minor page faults: 294062
Major page faults: 0
Voluntary context switches: 22389