./iterations/neb0_image06_iter9_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 22:13:04
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 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
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 0.342 0.348 0.537- 43 1.64 39 1.64 35 1.65 41 1.67
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 0.323 0.595 0.617- 39 1.63 99 1.64 51 1.65 94 1.70
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 59 1.63 88 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.840 0.539- 57 1.61 51 1.62 55 1.63 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 68 1.63 74 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 0.818 0.657 0.652- 97 1.63 92 1.64 82 1.66 62 1.68
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 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.214 0.651- 95 1.61 78 1.62 96 1.64 76 1.67
31 0.583 0.506 0.709- 92 1.67 95 1.69 100 1.75 94 2.18
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 0.304 0.187 0.552- 3 1.64 7 1.65
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 0.356 0.440 0.595- 10 1.63 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 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
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 0.376 0.688 0.562- 14 1.62 10 1.65
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 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.866 0.520- 12 1.63 14 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 0.927 0.541 0.678- 29 1.67 24 1.68
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 0.783 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 0.919 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 0.515- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.149 0.663- 30 1.62 3 1.64
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 0.831 0.718 0.586- 28 1.65 24 1.66
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 0.978 0.593- 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 0.670 0.576 0.655- 24 1.64 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.400 0.616 0.681- 117 1.17 10 1.70 31 2.18
95 0.566 0.337 0.696- 30 1.61 31 1.69
96 0.543 0.271 0.584- 110 0.98 30 1.64
97 0.830 0.780 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.164 0.647 0.625- 114 0.98 10 1.64
100 0.701 0.472 0.764- 115 1.01 31 1.75
101 0.456 0.625 0.774- 116 1.12
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 0.229 0.561- 96 0.98
111 0.082 0.016 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.116 0.614 0.659- 99 0.98
115 0.792 0.520 0.770- 100 1.01
116 0.518 0.590 0.812- 101 1.12
117 0.367 0.680 0.721- 94 1.17
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
0.303637520 0.088734890 0.609114640
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342481060 0.348099120 0.536760490
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322754230 0.595221900 0.616503050
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342410370 0.840208870 0.538957930
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813370390 0.121508520 0.616654340
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835021320 0.353146990 0.536035970
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.817862750 0.657347660 0.651623210
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.838013910 0.855919540 0.544836670
0.965104470 0.387419210 0.650613080
0.543623670 0.214181720 0.650513600
0.583221840 0.506008520 0.709225930
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.303592450 0.187384320 0.552473730
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.356434620 0.439653710 0.595334950
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.194869430 0.406525280 0.513905850
0.263719420 0.072158670 0.356370560
0.151416250 0.072534600 0.637297130
0.010392970 0.146599630 0.336202620
0.896398960 0.230541650 0.658080970
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376420270 0.687545150 0.561888160
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374284950 0.943850250 0.591674030
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183546640 0.865679180 0.519612380
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.927209180 0.540676030 0.678355510
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783088790 0.200339580 0.555934430
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.918768580 0.428709630 0.585998580
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702684780 0.436230520 0.514561110
0.755190000 0.099409530 0.359906590
0.668121780 0.097138700 0.651096690
0.504645980 0.187864810 0.338000330
0.393837700 0.149305760 0.662614900
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.831124880 0.718417530 0.585844330
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886084350 0.978071310 0.593498110
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690148980 0.907367190 0.519277080
0.772605710 0.623934630 0.359856240
0.670448800 0.575842490 0.654944320
0.516571310 0.683355240 0.334295690
0.400416540 0.615828410 0.680898270
0.565511770 0.336747040 0.695755690
0.542641170 0.271400300 0.584464360
0.829635290 0.779999610 0.698834050
0.121012760 0.365740080 0.672921600
0.163928640 0.647347290 0.624858620
0.701347440 0.472036440 0.763649650
0.455633130 0.625100380 0.774401720
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
0.614483460 0.229187210 0.560905010
0.081702960 0.015503020 0.618918860
0.768399400 0.858086720 0.694984730
0.147768290 0.268935090 0.674257150
0.116110090 0.614040010 0.658830240
0.792081380 0.519997360 0.769870250
0.517821990 0.589585440 0.811593200
0.367015190 0.679767520 0.720996290
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
0.30363752 0.08873489 0.60911464
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34248106 0.34809912 0.53676049
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32275423 0.59522190 0.61650305
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34241037 0.84020887 0.53895793
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81337039 0.12150852 0.61665434
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83502132 0.35314699 0.53603597
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81786275 0.65734766 0.65162321
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83801391 0.85591954 0.54483667
0.96510447 0.38741921 0.65061308
0.54362367 0.21418172 0.65051360
0.58322184 0.50600852 0.70922593
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30359245 0.18738432 0.55247373
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35643462 0.43965371 0.59533495
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19486943 0.40652528 0.51390585
0.26371942 0.07215867 0.35637056
0.15141625 0.07253460 0.63729713
0.01039297 0.14659963 0.33620262
0.89639896 0.23054165 0.65808097
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37642027 0.68754515 0.56188816
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37428495 0.94385025 0.59167403
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18354664 0.86567918 0.51961238
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92720918 0.54067603 0.67835551
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78308879 0.20033958 0.55593443
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91876858 0.42870963 0.58599858
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70268478 0.43623052 0.51456111
0.75519000 0.09940953 0.35990659
0.66812178 0.09713870 0.65109669
0.50464598 0.18786481 0.33800033
0.39383770 0.14930576 0.66261490
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83112488 0.71841753 0.58584433
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88608435 0.97807131 0.59349811
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69014898 0.90736719 0.51927708
0.77260571 0.62393463 0.35985624
0.67044880 0.57584249 0.65494432
0.51657131 0.68335524 0.33429569
0.40041654 0.61582841 0.68089827
0.56551177 0.33674704 0.69575569
0.54264117 0.27140030 0.58446436
0.82963529 0.77999961 0.69883405
0.12101276 0.36574008 0.67292160
0.16392864 0.64734729 0.62485862
0.70134744 0.47203644 0.76364965
0.45563313 0.62510038 0.77440172
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
0.61448346 0.22918721 0.56090501
0.08170296 0.01550302 0.61891886
0.76839940 0.85808672 0.69498473
0.14776829 0.26893509 0.67425715
0.11611009 0.61404001 0.65883024
0.79208138 0.51999736 0.76987025
0.51782199 0.58958544 0.81159320
0.36701519 0.67976752 0.72099629
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95874116 0.86466116 14.27014287
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33724504 3.39198922 12.57505300
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14502050 5.80003266 14.44323617
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33655622 8.18726410 12.62653392
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92574136 1.18401790 14.44678055
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13671495 3.44117728 12.55807917
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.96951635 6.40540595 15.26602004
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16587570 8.34035389 12.76425916
9.40428679 3.77513676 15.24235504
5.29724300 2.08705522 15.24002446
5.68310024 4.93070894 16.61551814
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.95830198 1.82593278 12.94317775
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.47321300 4.28412644 13.94731670
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.89887008 3.96131242 12.03962180
2.56976642 0.70313717 8.34893544
1.47544839 0.70680035 14.93039323
0.10127243 1.42851371 7.87644740
8.73479831 2.24647161 15.41731038
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.66795957 6.69965996 13.16373601
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64715232 9.19717887 13.86154984
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78853720 8.43545495 12.17331256
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.03502296 5.26852025 15.89229581
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63066776 1.95217298 13.02425393
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95277505 4.17748382 13.72858721
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84718536 4.25076978 12.05497303
7.35881302 0.96867827 8.43177642
6.51039242 0.94655058 15.25368490
4.91743192 1.83061483 7.91856357
3.83768058 1.45488310 15.52352984
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.09874679 7.00049031 13.72497349
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63428945 9.53063983 13.90428380
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72503251 8.84167626 12.16545726
7.52851727 6.07981869 8.43059684
6.53306765 5.61119349 15.34382595
5.03363615 6.65883213 7.83177245
3.90178690 6.00082909 15.95186678
5.51052765 3.28137092 16.29994166
5.28766921 2.64461137 13.69264400
8.08423175 7.60056580 16.37206050
1.17918706 3.56388838 15.76499191
1.59737313 6.30795914 14.63898779
6.83415389 4.59967412 17.89053963
4.43983502 6.09117813 18.14243569
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
5.98772347 2.23327351 13.14070308
0.79613979 0.15106639 14.49983300
7.48752964 8.36147159 16.28187986
1.43990150 2.62058958 15.79628075
1.13141387 5.98340235 15.43486404
7.71829443 5.06702067 18.03627386
5.04582317 5.74510919 19.01374578
3.57631346 6.62387224 16.89127036
--------------------------------------------------------------------------------------------------------
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 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. 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 1342
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) : 0.4222473E+04 (-0.2384123E+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 = 45953.72651829
-Hartree energ DENC = -76091.23365553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.51721431
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02071931
eigenvalues EBANDS = -1911.61723361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.47347918 eV
energy without entropy = 4222.45275987 energy(sigma->0) = 4222.46657274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4647213E+04 (-0.4550530E+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 = 45953.72651829
-Hartree energ DENC = -76091.23365553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.51721431
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01809623
eigenvalues EBANDS = -6558.82766412
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.73957441 eV
energy without entropy = -424.75767064 energy(sigma->0) = -424.74560649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141279E+03 (-0.5117554E+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 = 45953.72651829
-Hartree energ DENC = -76091.23365553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.51721431
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01187249
eigenvalues EBANDS = -7072.94938147
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -938.86751549 eV
energy without entropy = -938.87938799 energy(sigma->0) = -938.87147299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1241538E+02 (-0.1237013E+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 = 45953.72651829
-Hartree energ DENC = -76091.23365553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.51721431
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01182386
eigenvalues EBANDS = -7085.36471109
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.28289375 eV
energy without entropy = -951.29471761 energy(sigma->0) = -951.28683503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3984872E+00 (-0.3979872E+00)
number of electron 560.0000396 magnetization
augmentation part 51.7978243 magnetization
Broyden mixing:
rms(total) = 0.80830E+01 rms(broyden)= 0.80774E+01
rms(prec ) = 0.83963E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -76091.23365553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.51721431
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01181714
eigenvalues EBANDS = -7085.76319156
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.68138094 eV
energy without entropy = -951.69319808 energy(sigma->0) = -951.68531999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1075780E+03 (-0.4710954E+02)
number of electron 560.0000336 magnetization
augmentation part 42.0719506 magnetization
Broyden mixing:
rms(total) = 0.37458E+01 rms(broyden)= 0.37435E+01
rms(prec ) = 0.37788E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1247
1.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -77394.62969638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.10203644
PAW double counting = 45665.77057934 -45268.94408653
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5734.85747981
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.10336175 eV
energy without entropy = -844.11495766 energy(sigma->0) = -844.10722705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.4728314E+00 (-0.1444267E+01)
number of electron 560.0000337 magnetization
augmentation part 41.4742527 magnetization
Broyden mixing:
rms(total) = 0.14613E+01 rms(broyden)= 0.14610E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
1.2676 1.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -77594.43995612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1808.46212651
PAW double counting = 64809.24401890 -64411.90723060
entropy T*S EENTRO = 0.01213152
eigenvalues EBANDS = -5545.44530988
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.63053038 eV
energy without entropy = -843.64266190 energy(sigma->0) = -843.63457422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3323205E+00 (-0.9757890E-01)
number of electron 560.0000336 magnetization
augmentation part 41.6339626 magnetization
Broyden mixing:
rms(total) = 0.60590E+00 rms(broyden)= 0.60588E+00
rms(prec ) = 0.62329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
1.0722 1.0722 2.4115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -77694.81296561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1812.57414393
PAW double counting = 74719.03216906 -74321.79061589
entropy T*S EENTRO = 0.01159607
eigenvalues EBANDS = -5448.75622672
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.29820987 eV
energy without entropy = -843.30980594 energy(sigma->0) = -843.30207523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3971641E-01 (-0.3989057E-01)
number of electron 560.0000337 magnetization
augmentation part 41.6030693 magnetization
Broyden mixing:
rms(total) = 0.93057E-01 rms(broyden)= 0.92993E-01
rms(prec ) = 0.10546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4243
2.5329 1.1433 1.1433 0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -77811.32553617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1817.83407263
PAW double counting = 82069.36519076 -81672.55750918
entropy T*S EENTRO = 0.01161967
eigenvalues EBANDS = -5337.03002045
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.25849346 eV
energy without entropy = -843.27011313 energy(sigma->0) = -843.26236668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.2798443E-02 (-0.7021524E-02)
number of electron 560.0000337 magnetization
augmentation part 41.5512743 magnetization
Broyden mixing:
rms(total) = 0.64654E-01 rms(broyden)= 0.64627E-01
rms(prec ) = 0.73657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
2.5617 1.5705 0.9910 0.9910 0.7985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -77839.67567486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.75591803
PAW double counting = 82266.08507675 -81869.31562880
entropy T*S EENTRO = 0.01160084
eigenvalues EBANDS = -5309.56067625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.25569501 eV
energy without entropy = -843.26729586 energy(sigma->0) = -843.25956196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.2467433E-02 (-0.9743431E-03)
number of electron 560.0000337 magnetization
augmentation part 41.5563168 magnetization
Broyden mixing:
rms(total) = 0.32343E-01 rms(broyden)= 0.32338E-01
rms(prec ) = 0.42261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
2.5529 2.1796 0.9705 0.9705 0.9901 0.9901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -77856.05251493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.95035303
PAW double counting = 81915.34518496 -81518.48120376
entropy T*S EENTRO = 0.01160028
eigenvalues EBANDS = -5293.47033645
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.25322758 eV
energy without entropy = -843.26482786 energy(sigma->0) = -843.25709434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.2459934E-02 (-0.5089462E-03)
number of electron 560.0000337 magnetization
augmentation part 41.5571480 magnetization
Broyden mixing:
rms(total) = 0.12381E-01 rms(broyden)= 0.12370E-01
rms(prec ) = 0.22775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
2.9155 2.5110 1.1645 1.1645 0.9432 0.8778 0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -77873.32965518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.09476003
PAW double counting = 81598.56932041 -81201.64293073
entropy T*S EENTRO = 0.01160308
eigenvalues EBANDS = -5276.39755455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.25076765 eV
energy without entropy = -843.26237073 energy(sigma->0) = -843.25463534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.8029861E-03 (-0.4407521E-03)
number of electron 560.0000337 magnetization
augmentation part 41.5607642 magnetization
Broyden mixing:
rms(total) = 0.12927E-01 rms(broyden)= 0.12920E-01
rms(prec ) = 0.17905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4586
2.9400 2.5620 1.1084 1.1084 1.1497 1.1497 0.8254 0.8254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -77889.00639711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.18275796
PAW double counting = 81470.87916320 -81073.90577013
entropy T*S EENTRO = 0.01160127
eigenvalues EBANDS = -5260.85661510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.25157063 eV
energy without entropy = -843.26317191 energy(sigma->0) = -843.25543772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2741091E-02 (-0.2002398E-03)
number of electron 560.0000337 magnetization
augmentation part 41.5585472 magnetization
Broyden mixing:
rms(total) = 0.88869E-02 rms(broyden)= 0.88808E-02
rms(prec ) = 0.12609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
3.0337 2.5464 1.5629 1.0866 1.0866 1.0634 0.8267 0.8267 0.8057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -77896.84438410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.21507749
PAW double counting = 81512.17046564 -81115.20418533
entropy T*S EENTRO = 0.01160246
eigenvalues EBANDS = -5253.04657717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.25431172 eV
energy without entropy = -843.26591418 energy(sigma->0) = -843.25817921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3199352E-02 (-0.5778238E-04)
number of electron 560.0000337 magnetization
augmentation part 41.5584123 magnetization
Broyden mixing:
rms(total) = 0.41804E-02 rms(broyden)= 0.41773E-02
rms(prec ) = 0.71351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6837
4.8240 2.7789 2.4937 1.0359 1.0359 1.0872 1.0872 0.8759 0.8090 0.8090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -77904.27658618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.24151651
PAW double counting = 81572.36901372 -81175.40395893
entropy T*S EENTRO = 0.01160282
eigenvalues EBANDS = -5245.64278830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.25751108 eV
energy without entropy = -843.26911389 energy(sigma->0) = -843.26137868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.3820093E-02 (-0.8987594E-04)
number of electron 560.0000337 magnetization
augmentation part 41.5575408 magnetization
Broyden mixing:
rms(total) = 0.39672E-02 rms(broyden)= 0.39642E-02
rms(prec ) = 0.46469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6925
5.3837 2.6746 2.5113 1.0368 1.0368 1.2255 1.0762 0.9735 0.9735 0.8630
0.8630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -77913.03793919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.26635412
PAW double counting = 81619.02064458 -81222.05983702
entropy T*S EENTRO = 0.01160277
eigenvalues EBANDS = -5236.90584572
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.26133117 eV
energy without entropy = -843.27293394 energy(sigma->0) = -843.26519876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1251358E-02 (-0.3625858E-04)
number of electron 560.0000337 magnetization
augmentation part 41.5572298 magnetization
Broyden mixing:
rms(total) = 0.24968E-02 rms(broyden)= 0.24936E-02
rms(prec ) = 0.30011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6477
5.6529 2.7041 2.4620 1.6568 1.0474 1.0474 1.0131 1.0131 0.8813 0.8813
0.7067 0.7067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -77914.41450037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.26718813
PAW double counting = 81597.25073441 -81200.28921363
entropy T*S EENTRO = 0.01160281
eigenvalues EBANDS = -5235.53208317
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.26258253 eV
energy without entropy = -843.27418534 energy(sigma->0) = -843.26645013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.6163526E-03 (-0.3217840E-05)
number of electron 560.0000337 magnetization
augmentation part 41.5571816 magnetization
Broyden mixing:
rms(total) = 0.16698E-02 rms(broyden)= 0.16696E-02
rms(prec ) = 0.20530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7674
6.5219 2.9001 2.4337 2.4337 0.9373 0.9373 1.0909 1.0909 1.0460 1.0460
0.8669 0.8358 0.8358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -77914.91198115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.26360128
PAW double counting = 81589.95790033 -81192.99636735
entropy T*S EENTRO = 0.01160279
eigenvalues EBANDS = -5235.03164406
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.26319888 eV
energy without entropy = -843.27480167 energy(sigma->0) = -843.26706648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.6524185E-03 (-0.4725752E-05)
number of electron 560.0000337 magnetization
augmentation part 41.5574921 magnetization
Broyden mixing:
rms(total) = 0.70248E-03 rms(broyden)= 0.70133E-03
rms(prec ) = 0.89804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8098
7.2600 3.3475 2.5712 2.3907 1.2598 1.0194 1.0194 1.0587 1.0587 0.9683
0.8311 0.8311 0.8603 0.8603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -77915.50462694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.25769616
PAW double counting = 81588.39030801 -81191.42836599
entropy T*S EENTRO = 0.01160274
eigenvalues EBANDS = -5234.43415457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.26385130 eV
energy without entropy = -843.27545404 energy(sigma->0) = -843.26771888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.1745476E-03 (-0.1981387E-05)
number of electron 560.0000337 magnetization
augmentation part 41.5576876 magnetization
Broyden mixing:
rms(total) = 0.47987E-03 rms(broyden)= 0.47936E-03
rms(prec ) = 0.59297E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8225
7.6175 3.5897 2.6751 2.4003 1.4727 1.1161 1.1161 0.9890 0.9890 1.0359
1.0359 0.8547 0.8547 0.7952 0.7952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -77915.65064403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.25652195
PAW double counting = 81590.32645998 -81193.36442078
entropy T*S EENTRO = 0.01160279
eigenvalues EBANDS = -5234.28723505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.26402585 eV
energy without entropy = -843.27562863 energy(sigma->0) = -843.26789344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.7561684E-04 (-0.6834686E-06)
number of electron 560.0000337 magnetization
augmentation part 41.5576332 magnetization
Broyden mixing:
rms(total) = 0.34062E-03 rms(broyden)= 0.34051E-03
rms(prec ) = 0.40184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8396
7.6744 3.9097 2.7484 2.3937 2.0442 1.1857 1.1857 0.9990 0.9990 1.0379
1.0379 0.8516 0.8489 0.8489 0.8346 0.8346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -77915.69683629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.25813962
PAW double counting = 81590.11790503 -81193.15544642
entropy T*S EENTRO = 0.01160279
eigenvalues EBANDS = -5234.24315548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.26410146 eV
energy without entropy = -843.27570426 energy(sigma->0) = -843.26796906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3321893E-04 (-0.3643932E-06)
number of electron 560.0000337 magnetization
augmentation part 41.5576076 magnetization
Broyden mixing:
rms(total) = 0.22506E-03 rms(broyden)= 0.22497E-03
rms(prec ) = 0.25806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8652
7.8818 4.3870 2.8468 2.5075 2.0304 1.1197 1.1197 1.2621 1.0342 1.0342
1.0953 1.0953 0.9361 0.8562 0.8562 0.8232 0.8232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -77915.69861961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.25869863
PAW double counting = 81590.57964097 -81193.61679175
entropy T*S EENTRO = 0.01160279
eigenvalues EBANDS = -5234.24235500
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.26413468 eV
energy without entropy = -843.27573747 energy(sigma->0) = -843.26800228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1049398E-04 (-0.1638825E-06)
number of electron 560.0000337 magnetization
augmentation part 41.5575601 magnetization
Broyden mixing:
rms(total) = 0.12955E-03 rms(broyden)= 0.12946E-03
rms(prec ) = 0.14648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8606
7.8575 4.7309 2.9573 2.5208 2.1410 1.6545 1.1431 1.1431 1.0175 1.0175
1.1076 1.1076 0.9780 0.8379 0.8379 0.8150 0.8150 0.8094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -77915.70950324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.25926747
PAW double counting = 81590.48003585 -81193.51712691
entropy T*S EENTRO = 0.01160281
eigenvalues EBANDS = -5234.23211043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.26414518 eV
energy without entropy = -843.27574798 energy(sigma->0) = -843.26801278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2715555E-05 (-0.9971682E-07)
number of electron 560.0000337 magnetization
augmentation part 41.5575601 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45953.72651829
-Hartree energ DENC = -77915.71226549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.25939543
PAW double counting = 81590.62586715 -81193.66294898
entropy T*S EENTRO = 0.01160281
eigenvalues EBANDS = -5234.22948809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.26414789 eV
energy without entropy = -843.27575070 energy(sigma->0) = -843.26801549
--------------------------------------------------------------------------------------------------------
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 -90.2793 2 -90.2912 3 -90.2000 4 -89.9839 5 -90.0594
6 -90.2327 7 -90.4393 8 -90.1758 9 -90.2388 10 -90.2403
11 -89.9598 12 -90.3834 13 -90.2212 14 -90.2368 15 -90.4198
16 -90.2703 17 -91.0695 18 -89.9960 19 -90.3468 20 -90.2028
21 -90.3601 22 -90.2142 23 -90.1690 24 -90.5687 25 -89.9778
26 -90.5223 27 -90.1986 28 -91.1425 29 -90.6939 30 -90.4214
31 -91.0865 32 -75.4815 33 -76.2653 34 -76.1532 35 -76.0336
36 -76.4943 37 -76.0924 38 -76.1478 39 -75.9628 40 -76.0813
41 -76.2399 42 -76.0906 43 -75.7604 44 -76.1766 45 -76.2789
46 -76.1778 47 -76.5698 48 -75.5091 49 -75.9821 50 -76.1080
51 -76.0977 52 -76.4715 53 -76.1907 54 -76.1615 55 -76.2122
56 -76.0712 57 -76.2742 58 -76.0722 59 -76.3131 60 -76.1130
61 -76.0691 62 -76.3681 63 -75.5090 64 -76.4562 65 -76.1345
66 -76.8234 67 -76.5408 68 -76.3843 69 -76.1188 70 -76.4931
71 -76.0920 72 -76.3093 73 -76.0749 74 -76.4625 75 -76.2473
76 -76.6653 77 -76.2698 78 -76.2959 79 -75.5341 80 -76.0746
81 -76.0947 82 -76.4750 83 -76.5317 84 -76.1984 85 -76.1597
86 -76.8520 87 -76.0708 88 -76.4836 89 -76.0590 90 -76.3981
91 -76.1622 92 -76.1309 93 -76.1748 94 -76.5510 95 -76.2304
96 -76.3604 97 -76.2155 98 -76.2697 99 -75.9445 100 -75.2284
101 -74.5404 102 -38.9689 103 -40.7093 104 -39.0076 105 -40.6766
106 -38.9786 107 -40.7464 108 -39.0099 109 -40.7383 110 -40.3580
111 -40.2802 112 -40.4745 113 -40.1394 114 -39.9978 115 -39.2078
116 -37.6250 117 -38.8093
E-fermi : -0.9779 XC(G=0): -6.1560 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8404 2.00000
3 -21.7499 2.00000
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5 -21.6001 2.00000
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259 -3.0406 2.00000
260 -3.0287 2.00000
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263 -2.9735 2.00000
264 -2.9489 2.00000
265 -2.9338 2.00000
266 -2.8624 2.00000
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268 -2.8118 2.00000
269 -2.7919 2.00000
270 -2.7426 2.00000
271 -2.7273 2.00000
272 -2.6926 2.00000
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275 -2.5301 2.00000
276 -2.4823 2.00000
277 -2.4711 2.00000
278 -2.4569 2.00000
279 -1.6709 2.00001
280 -1.1463 2.00011
281 2.2455 -0.00000
282 3.0165 -0.00000
283 3.1516 -0.00000
284 3.7168 -0.00000
285 4.0366 -0.00000
286 4.4054 0.00000
287 4.4279 0.00000
288 4.4355 0.00000
289 4.6215 0.00000
290 4.6307 0.00000
291 4.7415 0.00000
292 4.8822 0.00000
293 5.0559 0.00000
294 5.1271 0.00000
295 5.2075 0.00000
296 5.2301 0.00000
297 5.3135 0.00000
298 5.3419 0.00000
299 5.4284 0.00000
300 5.4619 0.00000
301 5.4941 0.00000
302 5.5341 0.00000
303 5.6982 0.00000
304 5.7095 0.00000
305 5.7875 0.00000
306 5.8731 0.00000
307 5.9040 0.00000
308 5.9811 0.00000
309 6.0394 0.00000
310 6.1001 0.00000
311 6.1079 0.00000
312 6.1738 0.00000
313 6.2222 0.00000
314 6.2371 0.00000
315 6.2911 0.00000
316 6.3025 0.00000
317 6.3458 0.00000
318 6.3472 0.00000
319 6.3958 0.00000
320 6.4240 0.00000
321 6.4730 0.00000
322 6.5215 0.00000
323 6.5568 0.00000
324 6.5890 0.00000
325 6.6104 0.00000
326 6.6319 0.00000
327 6.6971 0.00000
328 6.7251 0.00000
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330 6.7797 0.00000
331 6.7906 0.00000
332 6.8146 0.00000
333 6.8222 0.00000
334 6.8627 0.00000
335 6.9102 0.00000
336 6.9199 0.00000
337 6.9260 0.00000
338 6.9779 0.00000
339 7.0175 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8469 2.00000
3 -21.7576 2.00000
4 -21.6650 2.00000
5 -21.5578 2.00000
6 -21.5393 2.00000
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338 6.9872 0.00000
339 7.0450 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
19.207 26.802 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.802 37.406 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.283 -0.000 -0.000 7.987 -0.000
-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.987
-0.003 -0.005 7.987 -0.000 0.000 14.906 -0.001 0.000
-0.001 -0.002 -0.000 7.987 -0.000 -0.001 14.906 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.906
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.201 0.014 0.075 -0.082 -0.007 -0.033
-7.077 3.881 -0.119 -0.008 -0.042 0.047 0.004 0.019
0.201 -0.119 5.980 0.059 -0.118 -1.968 -0.016 0.046
0.014 -0.008 0.059 6.440 0.021 -0.016 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.964
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-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57485.75155 57574.83834-69107.05188 -18.20905 318.91250 -137.02728
Hartree 67524.49125 67264.72936-56873.45662 20.71093 348.78112 -71.26766
E(xc) -2608.09917 -2606.42585 -2607.74403 0.67726 -0.14317 -0.18742
Local ************************118079.36288 14.94593 -680.85300 173.35873
n-local -800.64903 -791.87980 -777.86086 -10.52386 -2.75113 -2.16196
augment 335.94728 330.51979 328.78287 0.48966 0.95223 2.42585
Kinetic 10536.36813 10451.52908 10423.43257 4.72295 13.59962 34.91693
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.4596372 -33.4906652 -50.9378817 12.8138128 -1.5018382 0.0571933
in kB -19.0573324 -24.1213715 -36.6875833 9.2290415 -1.0816864 0.0411930
external PRESSURE = -26.6220957 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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-.717E+02 0.558E+02 -.906E+03 0.578E+02 -.815E+02 0.921E+03 0.142E+02 0.268E+02 -.153E+02 0.137E-03 -.217E-03 0.466E-03
0.991E+02 -.114E+03 -.808E+03 -.115E+03 0.123E+03 0.796E+03 0.198E+02 -.124E+02 0.137E+02 -.206E-03 0.859E-05 0.275E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.444E-04 -.126E-03 -.592E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.493E-04 -.708E-04 -.237E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.504E-04 -.773E-04 0.478E-06
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.554E-04 0.468E-04 -.778E-05
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.346E-04 -.115E-03 -.310E-04
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.125E-04 -.696E-04 -.178E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.563E-04 -.113E-03 0.156E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.108E-04 0.485E-04 -.771E-05
-.302E+02 0.389E+02 -.272E+02 0.358E+02 -.421E+02 0.226E+02 -.552E+01 0.319E+01 0.460E+01 0.133E-03 -.122E-03 -.269E-04
0.455E+02 0.541E+02 -.953E+02 -.513E+02 -.587E+02 0.919E+02 0.577E+01 0.463E+01 0.339E+01 0.568E-05 0.286E-04 0.110E-03
0.481E+02 -.751E+02 -.146E+03 -.532E+02 0.817E+02 0.145E+03 0.503E+01 -.661E+01 0.517E+00 0.116E-03 -.131E-03 0.107E-03
-.255E+02 0.748E+02 -.161E+03 0.278E+02 -.826E+02 0.162E+03 -.234E+01 0.780E+01 -.382E+00 -.416E-04 0.233E-04 0.160E-03
0.267E+02 -.330E+01 -.198E+03 -.308E+02 0.779E+00 0.204E+03 0.406E+01 0.258E+01 -.656E+01 -.144E-04 0.237E-04 0.123E-03
-.796E+02 -.338E+02 -.157E+03 0.842E+02 0.365E+02 0.157E+03 -.634E+01 -.311E+01 -.122E+01 0.682E-06 -.430E-04 0.459E-04
-.223E+02 0.819E+01 -.162E+03 0.226E+02 -.819E+01 0.162E+03 -.269E+01 0.158E+01 -.376E+01 -.403E-04 -.127E-04 -.636E-04
0.426E+02 -.618E+02 -.169E+03 -.420E+02 0.613E+02 0.169E+03 0.109E+01 -.211E+01 -.304E+01 -.356E-05 0.247E-04 0.165E-03
-----------------------------------------------------------------------------------------------
-.887E+02 -.827E+02 0.437E+02 0.213E-12 -.384E-12 0.321E-11 0.888E+02 0.827E+02 -.437E+02 0.160E-03 -.186E-02 0.258E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.005254 0.069317 0.105702
3.60745 1.20693 7.19747 -0.075648 -0.058552 -0.040918
2.95874 0.86466 14.27014 -0.136567 -0.034620 -0.008969
0.94443 3.87244 3.50819 -0.010190 -0.031912 0.005981
0.87618 3.72096 10.83849 -0.158265 0.426823 -0.566501
3.39064 3.61268 5.35788 -0.006829 0.016195 -0.050885
3.33725 3.39199 12.57505 0.044929 0.017437 0.029285
1.22142 6.14950 8.95038 -0.096665 -0.197110 0.226673
3.66488 6.08197 7.18600 -0.023569 0.003839 0.071128
3.14502 5.80003 14.44324 -0.114141 0.306385 0.141358
1.07195 8.73013 3.43572 0.006562 -0.004815 -0.000011
0.82611 8.53496 10.86184 0.279567 -0.125929 -0.058300
3.47007 8.49364 5.35472 -0.006916 -0.038995 -0.055617
3.33656 8.18726 12.62653 -0.030575 0.011649 -0.052548
6.05402 1.68671 9.06180 0.028748 -0.051486 -0.176660
8.43817 0.96283 7.22206 0.072379 -0.023208 -0.073203
7.92574 1.18402 14.44678 0.073899 0.096838 0.069557
5.77992 3.59475 3.48153 0.051304 -0.010792 0.016069
5.81259 4.13731 10.80144 -0.183158 0.833268 -0.166819
8.21829 3.38571 5.37797 0.023141 0.044568 -0.052876
8.13671 3.44118 12.55808 -0.106723 0.011803 0.045175
6.12592 6.61369 9.02469 -0.053894 -0.064509 0.136423
8.50051 5.89070 7.14882 0.054962 0.026930 0.051096
7.96952 6.40541 15.26602 -0.357066 -0.339053 0.118538
5.85112 8.47203 3.45956 0.037926 -0.000743 0.028139
5.71534 9.01134 10.85393 0.387240 -0.658167 0.627388
8.31669 8.28469 5.30648 -0.001172 0.012713 -0.079336
8.16588 8.34035 12.76426 -0.021580 0.021163 0.044167
9.40429 3.77514 15.24236 -0.211057 0.034580 0.109281
5.29724 2.08706 15.24002 0.080985 0.422491 0.267956
5.68310 4.93071 16.61552 0.408626 0.612432 2.596862
0.66226 0.16681 2.42295 -0.010222 -0.014398 0.006771
0.75887 0.29854 10.27441 -0.120065 0.018455 -0.090111
2.90234 2.36454 6.28998 0.002326 0.016128 0.021052
2.95830 1.82593 12.94318 0.000309 0.033563 -0.007146
1.46938 2.63659 2.52250 0.007612 0.035766 -0.001753
1.48663 2.71351 9.72389 -0.021789 -0.150749 -0.090037
4.03951 4.78911 6.27773 0.021882 -0.080744 -0.020712
3.47321 4.28413 13.94732 0.076879 0.480769 0.499908
4.49760 3.02877 4.31449 0.031585 -0.021038 -0.003371
4.33448 3.67200 11.26242 -0.494441 -0.671017 1.305975
2.13493 4.26225 4.55615 -0.042858 0.020967 0.006546
1.89887 3.96131 12.03962 0.054469 0.023135 0.064329
2.56977 0.70314 8.34894 0.032460 -0.002589 -0.031120
1.47545 0.70680 14.93039 -0.014409 -0.010749 -0.023143
0.10127 1.42851 7.87645 -0.036809 0.025640 -0.040593
8.73480 2.24647 15.41731 -0.001767 0.000027 -0.047992
0.45962 5.08884 2.57202 -0.006256 -0.007434 0.014164
0.65559 5.15467 10.10537 -0.242852 0.142152 -0.418571
2.96912 7.25033 6.28584 -0.015472 0.054954 -0.021296
3.66796 6.69966 13.16374 0.016575 -0.158028 0.402858
1.58035 7.44972 2.50044 0.003674 -0.006947 0.004466
1.36834 7.60243 9.65692 -0.029710 0.110653 0.024995
4.07443 9.68731 6.28742 0.021190 -0.036063 0.008016
3.64715 9.19718 13.86155 0.015328 -0.026280 0.003189
4.60886 7.90561 4.34981 0.019651 0.002821 0.013341
4.25067 8.49844 11.33230 0.317979 0.139245 -0.313151
2.24022 9.12930 4.50392 -0.027868 0.024214 0.012406
1.78854 8.43545 12.17331 0.034214 -0.018095 0.035982
2.66471 5.64461 8.39878 0.058027 0.020805 -0.075843
0.24468 6.27738 7.66230 -0.014084 0.059999 -0.079888
9.03502 5.26852 15.89230 0.035719 -0.010166 0.003080
5.40179 9.64412 2.45033 0.006953 -0.016306 -0.000121
5.57307 0.80063 10.34514 0.082499 -0.046535 0.226266
7.93010 1.91788 6.01076 -0.026910 0.031245 0.025275
7.63067 1.95217 13.02425 0.010108 -0.028961 -0.007167
6.30340 2.32626 2.53849 -0.015594 0.020338 0.000789
6.38445 3.18246 9.61212 0.067890 -0.066230 0.163737
8.53081 4.35370 6.64493 -0.008154 -0.095258 -0.048997
8.95278 4.17748 13.72859 0.060691 0.040534 -0.020618
9.46665 3.22759 4.35691 0.060336 -0.028821 -0.014811
9.18737 3.20005 11.41404 1.211095 -0.324260 -1.865259
6.94432 3.96806 4.55966 -0.050969 0.014963 0.000470
6.84719 4.25077 12.05497 -0.035938 0.010126 -0.047398
7.35881 0.96868 8.43178 -0.082162 0.024852 0.063031
6.51039 0.94655 15.25368 0.005031 -0.121631 -0.037501
4.91743 1.83061 7.91856 0.059518 0.012032 0.066387
3.83768 1.45488 15.52353 -0.233124 -0.250156 -0.061961
5.36508 4.78358 2.47861 -0.006527 0.001956 -0.021251
5.69316 5.66081 10.26478 -0.187610 0.055103 -0.340275
8.01512 6.79763 5.89224 -0.030156 0.044564 -0.010221
8.09875 7.00049 13.72497 0.112357 0.065610 -0.123201
6.34351 7.18914 2.52059 0.007786 0.013698 0.001277
6.28342 8.11344 9.62901 -0.010335 0.106887 -0.077839
8.63301 9.22321 6.59846 0.009808 -0.033693 0.004815
8.63429 9.53064 13.90428 0.003024 0.024074 -0.005643
9.56397 8.15141 4.28599 0.067678 -0.026191 -0.000718
9.09184 8.09275 11.38789 -0.723737 0.295309 1.684252
7.04670 8.88143 4.49138 -0.066640 0.044240 -0.017021
6.72503 8.84168 12.16546 -0.052332 0.017518 -0.042041
7.52852 6.07982 8.43060 -0.015162 -0.010509 -0.022832
6.53307 5.61119 15.34383 -0.983088 -0.014649 0.457845
5.03364 6.65883 7.83177 -0.007673 0.019266 -0.061610
3.90179 6.00083 15.95187 -0.438869 0.643559 0.177476
5.51053 3.28137 16.29994 -0.595361 1.534609 0.056986
5.28767 2.64461 13.69264 -0.065833 -0.030953 -0.197615
8.08423 7.60057 16.37206 0.091807 0.088235 0.076322
1.17919 3.56389 15.76499 0.103164 0.021960 -0.027958
1.59737 6.30796 14.63899 0.192446 -0.110977 0.122866
6.83415 4.59967 17.89054 0.329683 1.045249 -0.422841
4.43984 6.09118 18.14244 4.000726 -2.857378 1.909516
0.96997 1.11061 2.51920 0.002291 -0.015557 -0.010400
1.91101 2.92067 1.70578 0.006860 -0.015852 0.000327
0.89969 5.98315 2.57297 0.008745 0.006503 -0.005942
2.01151 7.69841 1.66639 -0.000377 -0.012893 0.014576
5.73694 0.83651 2.53741 0.004421 -0.012027 -0.025847
6.67964 2.59178 1.68331 0.001818 -0.011513 0.003621
5.73957 5.70577 2.54378 0.014093 0.016028 -0.006922
6.73312 7.44186 1.66745 0.006316 -0.018094 0.009580
5.98772 2.23327 13.14070 0.038147 -0.013137 -0.080113
0.79614 0.15107 14.49983 -0.014898 0.005056 0.003873
7.48753 8.36147 16.28188 -0.018261 0.029346 0.027208
1.43990 2.62059 15.79628 0.025795 -0.037150 0.014021
1.13141 5.98340 15.43486 -0.057606 0.049837 -0.023497
7.71829 5.06702 18.03627 -1.737341 -0.392669 -0.577857
5.04582 5.74511 19.01375 -2.398736 1.577156 -3.082814
3.57631 6.62387 16.89127 1.650029 -2.591983 -2.292714
-----------------------------------------------------------------------------------
total drift: 0.051341 0.010573 0.003122
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -843.2641478914 eV
energy without entropy= -843.2757507011 energy(sigma->0) = -843.26801549
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.122
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.605 0.924 0.470 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.947 0.463 2.032
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.626 0.993 0.522 2.141
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.036 0.561 2.234
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.940 0.465 2.022
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.897 0.437 1.935
29 0.623 0.954 0.472 2.049
30 0.629 0.986 0.505 2.120
31 0.594 0.763 0.316 1.673
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.235 2.992 0.006 4.232
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.008 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
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 1.238 2.983 0.006 4.227
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 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 3.000 0.007 4.248
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.262
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.245 2.974 0.008 4.227
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.005 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.971 0.005 4.205
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 2.959 0.006 4.204
93 1.231 3.007 0.005 4.242
94 1.240 2.887 0.006 4.132
95 1.233 2.971 0.005 4.209
96 1.246 2.984 0.011 4.240
97 1.243 2.958 0.011 4.212
98 1.246 2.958 0.011 4.215
99 1.246 2.954 0.011 4.210
100 1.244 2.899 0.008 4.151
101 1.267 2.758 0.005 4.030
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.142 0.005 0.000 0.147
116 0.122 0.003 0.000 0.125
117 0.098 0.003 0.000 0.101
--------------------------------------------------
tot 108.04 238.73 15.92 362.69
total amount of memory used by VASP MPI-rank0 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. 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): 1049.049
User time (sec): 852.203
System time (sec): 196.846
Elapsed time (sec): 1049.087
Maximum memory used (kb): 943736.
Average memory used (kb): N/A
Minor page faults: 301354
Major page faults: 0
Voluntary context switches: 22751