./iterations/neb0_image06_iter33_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 06:33:25
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 1.64 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 1.61 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 0.349 0.538- 39 1.64 43 1.65 35 1.65 41 1.68
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 0.594 0.616- 39 1.61 99 1.63 51 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 0.841 0.539- 57 1.61 51 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 0.811 0.122 0.617- 66 1.65 76 1.65 47 1.65 86 1.67
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 0.808 0.655 0.653- 92 1.61 97 1.63 82 1.67 62 1.69
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 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.541 0.227 0.652- 95 1.60 78 1.63 96 1.66 76 1.69
31 0.576 0.516 0.715- 95 1.65 92 1.66 100 1.69 101 1.72 94 2.02
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 0.302 0.189 0.553- 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 0.358 0.440 0.596- 10 1.61 7 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.68
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.61 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 1.68
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 0.379 0.690 0.564- 14 1.62 10 1.63
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- 14 1.62 3 1.62
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 0.864 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 0.921 0.539 0.679- 29 1.67 24 1.69
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 0.201 0.556- 21 1.64 17 1.65
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 0.437 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.104 0.652- 17 1.65 30 1.69
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.663- 30 1.63 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 0.717 0.587- 28 1.66 24 1.67
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 0.885 0.979 0.594- 17 1.67 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.69
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 0.586 0.661- 24 1.61 31 1.66
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.412 0.606 0.677- 117 1.04 10 1.69 31 2.02
95 0.548 0.356 0.695- 30 1.60 31 1.65
96 0.541 0.271 0.584- 110 0.98 30 1.66
97 0.830 0.779 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.166 0.647 0.627- 114 0.98 10 1.63
100 0.691 0.484 0.767- 115 0.96 31 1.69
101 0.477 0.599 0.766- 116 0.96 31 1.72
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 0.561- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.115 0.614 0.660- 99 0.98
115 0.779 0.529 0.767- 100 0.96
116 0.503 0.604 0.805- 101 0.96
117 0.386 0.646 0.717- 94 1.04
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
0.303985110 0.089166030 0.609180010
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.344034550 0.349015260 0.537651980
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322526540 0.594444110 0.615950430
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342631160 0.840779230 0.538937100
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.811359400 0.122405790 0.617200880
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835344050 0.353378780 0.536179620
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.808121460 0.654952180 0.652575750
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837790570 0.854934510 0.545432550
0.963961330 0.387924930 0.650985480
0.541404210 0.227010680 0.652403740
0.575905840 0.516127160 0.715280890
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302408370 0.188989750 0.552784570
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357552130 0.439861320 0.596178710
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.196036290 0.407254520 0.514019690
0.263719420 0.072158670 0.356370560
0.151140590 0.071684290 0.637138730
0.010392970 0.146599630 0.336202620
0.896363870 0.230751230 0.658337620
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378534240 0.689939490 0.563616620
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374111010 0.943996730 0.591525920
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.184007820 0.864263840 0.519529810
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.921070090 0.539477120 0.678578590
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783626860 0.200598340 0.556020630
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919772930 0.428973630 0.585977950
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703110680 0.436571140 0.514484010
0.755190000 0.099409530 0.359906590
0.664760440 0.104460690 0.651812680
0.504645980 0.187864810 0.338000330
0.395365480 0.149435470 0.662513790
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.831463650 0.716810090 0.586631550
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.885491260 0.978787680 0.593671250
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690316570 0.907348820 0.519228080
0.772605710 0.623934630 0.359856240
0.659041540 0.585914350 0.660898760
0.516571310 0.683355240 0.334295690
0.412107890 0.605610180 0.677394170
0.547716980 0.356218710 0.694769830
0.540947810 0.270564460 0.583985960
0.829627450 0.779122150 0.698629980
0.120965940 0.366353080 0.672904040
0.166165350 0.647494910 0.627034060
0.691489190 0.484092500 0.767132940
0.477122810 0.598791420 0.765554380
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
0.613535470 0.228082710 0.560670470
0.080778460 0.014752240 0.618953230
0.768712390 0.857340370 0.695060230
0.148372510 0.269415800 0.674454480
0.114811410 0.614187970 0.660074330
0.778986470 0.529284230 0.766851380
0.503482020 0.604442570 0.805019040
0.386117590 0.646472280 0.716714960
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
0.30398511 0.08916603 0.60918001
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34403455 0.34901526 0.53765198
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32252654 0.59444411 0.61595043
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34263116 0.84077923 0.53893710
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81135940 0.12240579 0.61720088
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83534405 0.35337878 0.53617962
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.80812146 0.65495218 0.65257575
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83779057 0.85493451 0.54543255
0.96396133 0.38792493 0.65098548
0.54140421 0.22701068 0.65240374
0.57590584 0.51612716 0.71528089
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30240837 0.18898975 0.55278457
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35755213 0.43986132 0.59617871
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19603629 0.40725452 0.51401969
0.26371942 0.07215867 0.35637056
0.15114059 0.07168429 0.63713873
0.01039297 0.14659963 0.33620262
0.89636387 0.23075123 0.65833762
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37853424 0.68993949 0.56361662
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37411101 0.94399673 0.59152592
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18400782 0.86426384 0.51952981
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92107009 0.53947712 0.67857859
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78362686 0.20059834 0.55602063
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91977293 0.42897363 0.58597795
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70311068 0.43657114 0.51448401
0.75519000 0.09940953 0.35990659
0.66476044 0.10446069 0.65181268
0.50464598 0.18786481 0.33800033
0.39536548 0.14943547 0.66251379
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83146365 0.71681009 0.58663155
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88549126 0.97878768 0.59367125
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69031657 0.90734882 0.51922808
0.77260571 0.62393463 0.35985624
0.65904154 0.58591435 0.66089876
0.51657131 0.68335524 0.33429569
0.41210789 0.60561018 0.67739417
0.54771698 0.35621871 0.69476983
0.54094781 0.27056446 0.58398596
0.82962745 0.77912215 0.69862998
0.12096594 0.36635308 0.67290404
0.16616535 0.64749491 0.62703406
0.69148919 0.48409250 0.76713294
0.47712281 0.59879142 0.76555438
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
0.61353547 0.22808271 0.56067047
0.08077846 0.01475224 0.61895323
0.76871239 0.85734037 0.69506023
0.14837251 0.26941580 0.67445448
0.11481141 0.61418797 0.66007433
0.77898647 0.52928423 0.76685138
0.50348202 0.60444257 0.80501904
0.38611759 0.64647228 0.71671496
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.96212819 0.86886233 14.27167434
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.35238275 3.40091638 12.59593854
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14280181 5.79245363 14.43028957
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33870767 8.19282187 12.62604592
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.90614563 1.19276119 14.45958471
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13985973 3.44343591 12.56144456
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.87459411 6.38206363 15.28833585
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16369941 8.33075544 12.77821924
9.39314767 3.78006465 15.25107951
5.27561587 2.21206471 15.28430605
5.61181079 5.02930821 16.75737180
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94676393 1.84157660 12.95046001
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48410237 4.28614946 13.96708404
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.91024034 3.96841836 12.04228881
2.56976642 0.70313717 8.34893544
1.47276227 0.69851466 14.92668228
0.10127243 1.42851371 7.87644740
8.73445639 2.24851383 15.42332309
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68855877 6.72299117 13.20422982
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64545740 9.19860622 13.85807997
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79303108 8.42166342 12.17137814
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.97520170 5.25683769 15.89752206
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63591088 1.95469442 13.02627339
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96256176 4.18005632 13.72810390
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85133546 4.25408889 12.05316675
7.35881302 0.96867827 8.43177642
6.47763845 1.01789839 15.27045889
4.91743192 1.83061483 7.91856357
3.85256775 1.45614704 15.52116107
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.10204787 6.98482690 13.74341623
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.62851019 9.53762037 13.90834007
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72666556 8.84149725 12.16430931
7.52851727 6.07981869 8.43059684
6.42191166 5.70933692 15.48332466
5.03363615 6.65883213 7.83177245
4.01571115 5.90125939 15.86977385
5.33712952 3.47110910 16.27684525
5.27116856 2.63646668 13.68143620
8.08415535 7.59201555 16.36727961
1.17873083 3.56986164 15.76458052
1.61916834 6.30939760 14.68995331
6.73809194 4.71715223 17.97214504
4.64923734 5.83481521 17.93516304
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
5.97848595 2.22251091 13.13520836
0.78713116 0.14375055 14.50063821
7.49057952 8.35419891 16.28364865
1.44578922 2.62527377 15.80090373
1.11875912 5.98484412 15.46401018
7.59069344 5.15751491 17.96554874
4.90608992 5.88988182 18.85972846
3.76245335 6.29943277 16.79096873
--------------------------------------------------------------------------------------------------------
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 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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 1349
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) : 0.4239177E+04 (-0.2386049E+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 = 46056.91883986
-Hartree energ DENC = -76166.08431097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23693589
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00131121
eigenvalues EBANDS = -1924.95268750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.17738248 eV
energy without entropy = 4239.17869369 energy(sigma->0) = 4239.17781955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4665494E+04 (-0.4568767E+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 = 46056.91883986
-Hartree energ DENC = -76166.08431097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23693589
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02273156
eigenvalues EBANDS = -6590.47039563
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.31628288 eV
energy without entropy = -426.33901444 energy(sigma->0) = -426.32386007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5158131E+03 (-0.5135616E+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 = 46056.91883986
-Hartree energ DENC = -76166.08431097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23693589
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01252057
eigenvalues EBANDS = -7106.27332373
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.12942197 eV
energy without entropy = -942.14194254 energy(sigma->0) = -942.13359550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1233396E+02 (-0.1228920E+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 = 46056.91883986
-Hartree energ DENC = -76166.08431097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23693589
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01250502
eigenvalues EBANDS = -7118.60726321
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.46337700 eV
energy without entropy = -954.47588202 energy(sigma->0) = -954.46754534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3999287E+00 (-0.3993918E+00)
number of electron 560.0000159 magnetization
augmentation part 51.9109797 magnetization
Broyden mixing:
rms(total) = 0.81083E+01 rms(broyden)= 0.81026E+01
rms(prec ) = 0.84206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -76166.08431097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23693589
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01247720
eigenvalues EBANDS = -7119.00716410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.86330571 eV
energy without entropy = -954.87578291 energy(sigma->0) = -954.86746478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080992E+03 (-0.4702582E+02)
number of electron 560.0000141 magnetization
augmentation part 42.2784499 magnetization
Broyden mixing:
rms(total) = 0.37486E+01 rms(broyden)= 0.37463E+01
rms(prec ) = 0.37817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
1.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -77481.53838662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.00951168
PAW double counting = 45809.45387020 -45412.82080000
entropy T*S EENTRO = 0.01159870
eigenvalues EBANDS = -5755.51595630
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76415150 eV
energy without entropy = -846.77575020 energy(sigma->0) = -846.76801773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4545521E+00 (-0.1476268E+01)
number of electron 560.0000143 magnetization
augmentation part 41.5844505 magnetization
Broyden mixing:
rms(total) = 0.14561E+01 rms(broyden)= 0.14559E+01
rms(prec ) = 0.14846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
1.2754 1.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -77698.09901486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.12729666
PAW double counting = 65318.83061256 -64921.89665180
entropy T*S EENTRO = 0.01159745
eigenvalues EBANDS = -5549.91945025
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30959938 eV
energy without entropy = -846.32119683 energy(sigma->0) = -846.31346520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3588773E+00 (-0.9858494E-01)
number of electron 560.0000143 magnetization
augmentation part 41.8041336 magnetization
Broyden mixing:
rms(total) = 0.59795E+00 rms(broyden)= 0.59793E+00
rms(prec ) = 0.61601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5544
1.0835 1.0835 2.4961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -77802.32974755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.99516640
PAW double counting = 75153.27848153 -74756.39169816
entropy T*S EENTRO = 0.01159774
eigenvalues EBANDS = -5449.15053292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95072211 eV
energy without entropy = -845.96231985 energy(sigma->0) = -845.95458802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7388298E-01 (-0.4318359E-01)
number of electron 560.0000143 magnetization
augmentation part 41.7260656 magnetization
Broyden mixing:
rms(total) = 0.86878E-01 rms(broyden)= 0.86834E-01
rms(prec ) = 0.99970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
2.5167 1.0361 1.0361 1.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -77938.09618006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93428738
PAW double counting = 82999.54434713 -82603.23719539
entropy T*S EENTRO = 0.01159759
eigenvalues EBANDS = -5318.66970663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87683913 eV
energy without entropy = -845.88843672 energy(sigma->0) = -845.88070499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.4985999E-02 (-0.7173023E-02)
number of electron 560.0000143 magnetization
augmentation part 41.6838798 magnetization
Broyden mixing:
rms(total) = 0.57867E-01 rms(broyden)= 0.57836E-01
rms(prec ) = 0.68851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3906
2.5593 1.6476 1.0181 1.0181 0.7098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -77966.64820592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51177910
PAW double counting = 82573.43102893 -82177.08298262
entropy T*S EENTRO = 0.01159748
eigenvalues EBANDS = -5290.73108097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87185313 eV
energy without entropy = -845.88345061 energy(sigma->0) = -845.87571896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.6146392E-02 (-0.6777444E-03)
number of electron 560.0000143 magnetization
augmentation part 41.6975874 magnetization
Broyden mixing:
rms(total) = 0.32602E-01 rms(broyden)= 0.32598E-01
rms(prec ) = 0.44562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
2.4904 2.2941 1.0346 1.0346 1.0328 1.0328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -77981.28863954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63827944
PAW double counting = 82377.24937910 -81980.81436083
entropy T*S EENTRO = 0.01159758
eigenvalues EBANDS = -5276.29797334
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.86570674 eV
energy without entropy = -845.87730432 energy(sigma->0) = -845.86957260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.6134331E-02 (-0.8233543E-03)
number of electron 560.0000143 magnetization
augmentation part 41.6974940 magnetization
Broyden mixing:
rms(total) = 0.12867E-01 rms(broyden)= 0.12853E-01
rms(prec ) = 0.24145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
2.9272 2.5087 1.1483 1.1483 0.9212 0.9368 0.9368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -78005.10670819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80535242
PAW double counting = 82032.93699487 -81636.42762920
entropy T*S EENTRO = 0.01159775
eigenvalues EBANDS = -5252.71519091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85957241 eV
energy without entropy = -845.87117016 energy(sigma->0) = -845.86343833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.3238972E-03 (-0.5240692E-03)
number of electron 560.0000143 magnetization
augmentation part 41.7032859 magnetization
Broyden mixing:
rms(total) = 0.14978E-01 rms(broyden)= 0.14971E-01
rms(prec ) = 0.20243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
3.1671 2.5359 1.1540 1.1540 1.1543 1.1543 0.8839 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -78022.47018627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88968317
PAW double counting = 81949.87155603 -81553.31201012
entropy T*S EENTRO = 0.01159789
eigenvalues EBANDS = -5235.48590007
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85924851 eV
energy without entropy = -845.87084641 energy(sigma->0) = -845.86311448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3068953E-02 (-0.3482464E-03)
number of electron 560.0000143 magnetization
augmentation part 41.7011886 magnetization
Broyden mixing:
rms(total) = 0.10682E-01 rms(broyden)= 0.10672E-01
rms(prec ) = 0.14079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6340
3.6256 2.4338 2.4338 1.1218 1.1218 0.9855 0.9855 0.9990 0.9990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -78033.77149200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93107266
PAW double counting = 81992.88962795 -81596.32980894
entropy T*S EENTRO = 0.01159795
eigenvalues EBANDS = -5224.22932594
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.86231747 eV
energy without entropy = -845.87391541 energy(sigma->0) = -845.86618345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.5414395E-02 (-0.1481529E-03)
number of electron 560.0000143 magnetization
augmentation part 41.6998466 magnetization
Broyden mixing:
rms(total) = 0.40924E-02 rms(broyden)= 0.40855E-02
rms(prec ) = 0.58482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7559
5.1706 2.7881 2.4790 1.0866 1.0866 1.1018 1.1018 0.9301 0.9074 0.9074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -78046.15719321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96664205
PAW double counting = 82110.20893726 -81713.65669207
entropy T*S EENTRO = 0.01159814
eigenvalues EBANDS = -5211.87703490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.86773186 eV
energy without entropy = -845.87933000 energy(sigma->0) = -845.87159791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2463135E-02 (-0.6471161E-04)
number of electron 560.0000143 magnetization
augmentation part 41.6972896 magnetization
Broyden mixing:
rms(total) = 0.40462E-02 rms(broyden)= 0.40440E-02
rms(prec ) = 0.46918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6979
5.4772 2.7629 2.4779 1.0760 1.0760 0.9352 0.9352 1.0220 1.0220 0.9462
0.9462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -78051.21676089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97876035
PAW double counting = 82113.96437138 -81717.41800677
entropy T*S EENTRO = 0.01159822
eigenvalues EBANDS = -5206.82616814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87019500 eV
energy without entropy = -845.88179322 energy(sigma->0) = -845.87406107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.9775116E-03 (-0.1435223E-04)
number of electron 560.0000143 magnetization
augmentation part 41.6981644 magnetization
Broyden mixing:
rms(total) = 0.23969E-02 rms(broyden)= 0.23959E-02
rms(prec ) = 0.29656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7625
5.8927 2.7479 2.4644 1.4926 1.4926 1.1015 1.1015 0.9764 0.9764 0.9056
0.9989 0.9989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -78051.87075847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97170363
PAW double counting = 82101.17200363 -81704.62386225
entropy T*S EENTRO = 0.01159822
eigenvalues EBANDS = -5206.16786811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87117251 eV
energy without entropy = -845.88277073 energy(sigma->0) = -845.87503858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.1117640E-02 (-0.5013773E-05)
number of electron 560.0000143 magnetization
augmentation part 41.6982317 magnetization
Broyden mixing:
rms(total) = 0.11448E-02 rms(broyden)= 0.11442E-02
rms(prec ) = 0.15803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8690
7.1362 3.1741 2.5201 2.3111 0.9601 0.9601 1.1704 1.1704 0.9985 0.9985
1.0163 1.0163 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -78052.58001777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96822762
PAW double counting = 82090.49379452 -81693.94723620
entropy T*S EENTRO = 0.01159822
eigenvalues EBANDS = -5205.45466740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87229015 eV
energy without entropy = -845.88388837 energy(sigma->0) = -845.87615622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.6630547E-03 (-0.3127863E-05)
number of electron 560.0000143 magnetization
augmentation part 41.6983599 magnetization
Broyden mixing:
rms(total) = 0.97561E-03 rms(broyden)= 0.97528E-03
rms(prec ) = 0.11326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8673
7.3676 3.2384 2.4893 2.4400 1.3157 1.3157 0.9994 0.9994 1.0468 1.0468
1.0262 1.0262 0.9154 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -78053.12270188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96430872
PAW double counting = 82086.97350561 -81690.42817295
entropy T*S EENTRO = 0.01159823
eigenvalues EBANDS = -5204.90750180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87295320 eV
energy without entropy = -845.88455144 energy(sigma->0) = -845.87681928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.1521965E-03 (-0.2940502E-05)
number of electron 560.0000143 magnetization
augmentation part 41.6983038 magnetization
Broyden mixing:
rms(total) = 0.70321E-03 rms(broyden)= 0.70222E-03
rms(prec ) = 0.79639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8322
7.5531 3.3606 2.6128 2.4518 1.0973 1.0973 1.2222 1.2222 1.0836 1.0836
0.9166 0.9421 0.9421 0.9485 0.9485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -78053.15495106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96533771
PAW double counting = 82085.70621818 -81689.16034912
entropy T*S EENTRO = 0.01159825
eigenvalues EBANDS = -5204.87697022
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87310540 eV
energy without entropy = -845.88470365 energy(sigma->0) = -845.87697148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6305827E-04 (-0.5055388E-06)
number of electron 560.0000143 magnetization
augmentation part 41.6984105 magnetization
Broyden mixing:
rms(total) = 0.39746E-03 rms(broyden)= 0.39730E-03
rms(prec ) = 0.46804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8716
7.7722 3.7520 2.6970 2.4698 1.5523 1.5523 1.1179 1.1179 0.9891 0.9891
1.1015 1.1015 0.9383 0.9383 0.8540 1.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -78053.14610256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96469863
PAW double counting = 82084.95413059 -81688.40770090
entropy T*S EENTRO = 0.01159824
eigenvalues EBANDS = -5204.88580331
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87316846 eV
energy without entropy = -845.88476670 energy(sigma->0) = -845.87703454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.5191341E-04 (-0.4425790E-06)
number of electron 560.0000143 magnetization
augmentation part 41.6983811 magnetization
Broyden mixing:
rms(total) = 0.24428E-03 rms(broyden)= 0.24402E-03
rms(prec ) = 0.28083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8949
8.1436 4.4040 2.8584 2.4919 1.6297 1.3746 1.3746 1.0456 1.0456 0.9757
0.9757 1.1456 1.0209 1.0209 0.9121 0.8977 0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -78053.15549254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96548994
PAW double counting = 82085.40090717 -81688.85403003
entropy T*S EENTRO = 0.01159825
eigenvalues EBANDS = -5204.87770401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87322037 eV
energy without entropy = -845.88481862 energy(sigma->0) = -845.87708645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1246210E-04 (-0.2614796E-06)
number of electron 560.0000143 magnetization
augmentation part 41.6983287 magnetization
Broyden mixing:
rms(total) = 0.29522E-03 rms(broyden)= 0.29514E-03
rms(prec ) = 0.31641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8876
8.1724 4.5944 2.9017 2.5124 1.9865 1.1780 1.1780 1.3625 1.3625 0.9907
0.9907 1.0645 1.0645 1.0470 1.0470 0.8688 0.8688 0.7866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -78053.16152388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96616927
PAW double counting = 82085.75084632 -81689.20382363
entropy T*S EENTRO = 0.01159825
eigenvalues EBANDS = -5204.87251001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87323283 eV
energy without entropy = -845.88483108 energy(sigma->0) = -845.87709892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3601526E-05 (-0.1178100E-06)
number of electron 560.0000143 magnetization
augmentation part 41.6983287 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.91883986
-Hartree energ DENC = -78053.15618187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96628940
PAW double counting = 82086.27879883 -81689.73174693
entropy T*S EENTRO = 0.01159825
eigenvalues EBANDS = -5204.87800497
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87323643 eV
energy without entropy = -845.88483468 energy(sigma->0) = -845.87710252
--------------------------------------------------------------------------------------------------------
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 -90.1776 2 -90.2253 3 -89.9955 4 -89.9898 5 -89.9223
6 -90.2029 7 -90.2333 8 -90.0739 9 -90.1735 10 -90.0918
11 -89.9690 12 -90.2625 13 -90.1928 14 -90.0920 15 -90.3179
16 -90.2039 17 -90.9302 18 -90.0029 19 -90.2038 20 -90.1723
21 -90.2067 22 -90.1153 23 -90.1039 24 -90.3434 25 -89.9873
26 -90.3998 27 -90.1704 28 -91.0461 29 -90.5638 30 -90.3660
31 -90.2044 32 -75.5060 33 -76.1540 34 -76.1046 35 -75.7972
36 -76.5196 37 -75.9647 38 -76.1001 39 -75.8244 40 -76.0707
41 -76.0500 42 -76.0776 43 -75.5034 44 -76.0908 45 -76.0580
46 -76.0963 47 -76.4282 48 -75.5313 49 -75.8576 50 -76.0607
51 -76.0191 52 -76.5031 53 -76.0741 54 -76.1144 55 -76.0055
56 -76.0622 57 -76.1683 58 -76.0613 59 -76.1973 60 -76.0259
61 -75.9893 62 -76.2547 63 -75.5358 64 -76.3375 65 -76.0884
66 -76.6371 67 -76.5651 68 -76.2647 69 -76.0671 70 -76.3409
71 -76.0800 72 -76.1558 73 -76.0619 74 -76.3182 75 -76.1596
76 -76.3922 77 -76.1868 78 -75.9816 79 -75.5600 80 -75.9572
81 -76.0511 82 -76.2819 83 -76.5622 84 -76.0862 85 -76.1091
86 -76.6872 87 -76.0617 88 -76.3237 89 -76.0483 90 -76.2363
91 -76.0765 92 -75.8511 93 -76.0958 94 -76.5056 95 -76.0440
96 -76.1554 97 -75.9694 98 -76.1594 99 -75.9583 100 -74.9421
101 -75.9619 102 -38.9939 103 -40.7447 104 -39.0329 105 -40.7210
106 -39.0051 107 -40.7787 108 -39.0377 109 -40.7793 110 -40.1177
111 -40.0465 112 -40.3145 113 -39.9944 114 -40.0019 115 -39.5396
116 -40.2128 117 -39.5385
E-fermi : -1.4963 XC(G=0): -6.1286 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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2 -21.7523 2.00000
3 -21.6441 2.00000
4 -21.5661 2.00000
5 -21.4829 2.00000
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204 -4.1974 2.00000
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206 -4.1634 2.00000
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250 -3.1531 2.00000
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252 -3.1143 2.00000
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255 -3.0548 2.00000
256 -3.0382 2.00000
257 -3.0222 2.00000
258 -3.0135 2.00000
259 -2.9818 2.00000
260 -2.9658 2.00000
261 -2.9452 2.00000
262 -2.9309 2.00000
263 -2.9001 2.00000
264 -2.8876 2.00000
265 -2.8207 2.00000
266 -2.8031 2.00000
267 -2.7608 2.00000
268 -2.7519 2.00000
269 -2.7419 2.00000
270 -2.7046 2.00000
271 -2.6718 2.00000
272 -2.6247 2.00000
273 -2.6219 2.00000
274 -2.5917 2.00000
275 -2.5657 2.00000
276 -2.5453 2.00000
277 -2.5204 2.00000
278 -2.4617 2.00000
279 -2.2640 2.00000
280 -1.6660 2.00296
281 2.7140 -0.00000
282 3.0759 -0.00000
283 3.6773 -0.00000
284 4.0867 0.00000
285 4.3445 0.00000
286 4.3699 0.00000
287 4.5136 0.00000
288 4.6577 0.00000
289 4.6761 0.00000
290 4.8822 0.00000
291 4.9979 0.00000
292 5.0691 0.00000
293 5.1213 0.00000
294 5.2430 0.00000
295 5.2672 0.00000
296 5.3596 0.00000
297 5.3956 0.00000
298 5.4124 0.00000
299 5.5318 0.00000
300 5.5515 0.00000
301 5.6603 0.00000
302 5.7282 0.00000
303 5.8092 0.00000
304 5.8614 0.00000
305 5.8853 0.00000
306 5.9716 0.00000
307 6.0328 0.00000
308 6.1009 0.00000
309 6.1401 0.00000
310 6.1998 0.00000
311 6.2159 0.00000
312 6.2529 0.00000
313 6.3496 0.00000
314 6.3661 0.00000
315 6.3922 0.00000
316 6.4386 0.00000
317 6.4649 0.00000
318 6.5028 0.00000
319 6.5316 0.00000
320 6.5617 0.00000
321 6.5968 0.00000
322 6.6210 0.00000
323 6.6495 0.00000
324 6.6721 0.00000
325 6.7028 0.00000
326 6.7352 0.00000
327 6.7667 0.00000
328 6.7914 0.00000
329 6.8197 0.00000
330 6.8416 0.00000
331 6.8926 0.00000
332 6.9007 0.00000
333 6.9515 0.00000
334 6.9683 0.00000
335 7.0058 0.00000
336 7.0365 0.00000
337 7.0723 0.00000
338 7.1149 0.00000
339 7.1420 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7100 2.00000
3 -21.6570 2.00000
4 -21.5972 2.00000
5 -21.5203 2.00000
6 -21.4909 2.00000
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338 7.1109 0.00000
339 7.1520 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
19.194 26.785 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.785 37.382 -0.003 -0.001 -0.002 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.984 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.983 -0.000
-0.001 -0.002 0.000 -0.000 4.281 0.000 -0.000 7.984
-0.004 -0.005 7.984 -0.000 0.000 14.899 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.899 -0.001
-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.899
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.198 0.008 0.074 -0.081 -0.005 -0.033
-7.077 3.881 -0.117 -0.003 -0.042 0.047 0.003 0.019
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0.008 -0.003 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.074 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
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-0.033 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 57503.35279 57399.13412-68845.75648 -30.50360 349.43563 -121.58513
Hartree 67577.49939 67182.21779-56706.54278 16.26982 342.57951 -22.58709
E(xc) -2610.86347 -2609.36522 -2610.36075 0.70577 -0.15949 -0.22267
Local ************************117664.46106 36.69264 -697.42194 101.02376
n-local -805.01195 -796.35545 -782.75963 -9.81145 -0.91546 -4.68536
augment 337.11227 331.98881 329.15815 -0.17803 0.46767 3.07454
Kinetic 10554.07625 10471.45389 10423.96600 -4.23957 6.04911 45.80923
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4709364 -25.8015648 -44.2372347 8.9355658 0.0350136 0.8272718
in kB -12.5832958 -18.5833613 -31.8614983 6.4357665 0.0252183 0.5958356
external PRESSURE = -21.0093851 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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0.913E+02 -.152E+03 -.700E+03 -.104E+03 0.176E+03 0.674E+03 0.124E+02 -.236E+02 0.258E+02 -.241E-03 -.259E-04 0.672E-03
-.107E+03 0.808E+02 -.915E+03 0.905E+02 -.105E+03 0.937E+03 0.164E+02 0.240E+02 -.220E+02 0.368E-03 -.418E-03 0.314E-03
0.144E+03 -.130E+03 -.879E+03 -.166E+03 0.138E+03 0.863E+03 0.209E+02 -.788E+01 0.161E+02 0.145E-04 -.512E-03 -.846E-05
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.530E-04 0.121E-03 0.127E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.117E-03 -.156E-03 0.110E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.563E-04 0.133E-03 0.796E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.112E-03 0.494E-04 0.112E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.665E-04 0.117E-03 0.556E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.273E-05 -.141E-03 0.103E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.631E-04 0.125E-03 0.134E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.175E-04 0.391E-04 0.123E-03
-.316E+02 0.399E+02 -.275E+02 0.370E+02 -.431E+02 0.232E+02 -.549E+01 0.318E+01 0.450E+01 0.950E-04 -.519E-04 0.410E-04
0.457E+02 0.539E+02 -.957E+02 -.514E+02 -.584E+02 0.924E+02 0.577E+01 0.457E+01 0.332E+01 0.552E-05 0.113E-03 0.108E-03
0.467E+02 -.784E+02 -.145E+03 -.517E+02 0.852E+02 0.145E+03 0.500E+01 -.666E+01 0.486E+00 0.599E-04 -.346E-04 0.547E-04
-.243E+02 0.751E+02 -.161E+03 0.266E+02 -.827E+02 0.162E+03 -.237E+01 0.770E+01 -.409E+00 -.931E-04 0.445E-04 0.158E-03
0.303E+02 -.379E+01 -.197E+03 -.347E+02 0.126E+01 0.203E+03 0.436E+01 0.256E+01 -.639E+01 -.497E-04 -.355E-04 0.117E-03
-.901E+02 -.360E+02 -.149E+03 0.982E+02 0.400E+02 0.149E+03 -.770E+01 -.384E+01 -.148E+00 0.142E-03 -.379E-04 0.208E-04
-.507E+01 -.213E+02 -.198E+03 0.777E+01 0.216E+02 0.206E+03 -.217E+01 -.574E+00 -.838E+01 0.357E-04 -.849E-04 -.272E-04
0.547E+02 -.629E+02 -.186E+03 -.563E+02 0.651E+02 0.191E+03 0.152E+01 -.246E+01 -.556E+01 0.260E-04 -.983E-04 -.996E-04
-----------------------------------------------------------------------------------------------
-.100E+03 -.748E+02 0.480E+02 0.126E-11 -.313E-12 0.134E-11 0.100E+03 0.749E+02 -.480E+02 0.230E-02 -.446E-02 0.345E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.000741 0.097656 0.171996
3.60745 1.20693 7.19747 -0.072227 -0.053670 0.026348
2.96213 0.86886 14.27167 0.003771 0.046449 0.096096
0.94443 3.87244 3.50819 -0.012443 -0.034831 0.070918
0.87618 3.72096 10.83849 0.144292 0.463374 -0.209497
3.39064 3.61268 5.35788 -0.004850 0.013969 0.015741
3.35238 3.40092 12.59594 -0.100542 -0.149831 -0.309756
1.22142 6.14950 8.95038 -0.104311 -0.197828 0.294865
3.66488 6.08197 7.18600 -0.021966 0.003101 0.136578
3.14280 5.79245 14.43029 0.318530 0.124758 0.453113
1.07195 8.73013 3.43572 0.002574 -0.001397 0.068011
0.82611 8.53496 10.86184 0.260605 -0.165178 0.015271
3.47007 8.49364 5.35472 -0.005733 -0.040058 0.012307
3.33871 8.19282 12.62605 0.025163 -0.039924 0.085310
6.05402 1.68671 9.06180 0.027117 -0.035673 -0.112333
8.43817 0.96283 7.22206 0.075697 -0.015582 -0.006206
7.90615 1.19276 14.45958 -0.005553 0.093037 0.007402
5.77992 3.59475 3.48153 0.052139 -0.015386 0.082513
5.81259 4.13731 10.80144 -0.194427 0.801238 -0.093835
8.21829 3.38571 5.37797 0.024253 0.037849 0.013820
8.13986 3.44344 12.56144 -0.081844 -0.019670 0.007738
6.12592 6.61369 9.02469 -0.052802 -0.058987 0.195605
8.50051 5.89070 7.14882 0.063067 0.033342 0.116647
7.87459 6.38206 15.28834 0.607232 0.230956 -0.025059
5.85112 8.47203 3.45956 0.038629 0.000780 0.097749
5.71534 9.01134 10.85393 0.451363 -0.655112 0.680834
8.31669 8.28469 5.30648 -0.000336 0.006033 -0.010894
8.16370 8.33076 12.77822 -0.052004 0.006144 -0.020643
9.39315 3.78006 15.25108 -0.072902 -0.091667 0.003676
5.27562 2.21206 15.28431 -0.143730 -0.390386 -0.367753
5.61181 5.02931 16.75737 0.213429 0.035187 0.922301
0.66226 0.16681 2.42295 -0.009907 -0.009772 -0.017829
0.75887 0.29854 10.27441 -0.102676 0.006473 -0.089855
2.90234 2.36454 6.28998 0.001063 0.031569 -0.012448
2.94676 1.84158 12.95046 -0.018178 -0.182010 0.085338
1.46938 2.63659 2.52250 0.011044 0.027219 -0.025251
1.48663 2.71351 9.72389 -0.028788 -0.171773 -0.122568
4.03951 4.78911 6.27773 0.020133 -0.097189 -0.053967
3.48410 4.28615 13.96708 -0.076888 0.058466 -0.061716
4.49760 3.02877 4.31449 0.046950 -0.020182 -0.036976
4.33448 3.67200 11.26242 -0.433199 -0.621318 1.358657
2.13493 4.26225 4.55615 -0.059397 0.022649 -0.027234
1.91024 3.96842 12.04229 -0.090709 0.024654 -0.118597
2.56977 0.70314 8.34894 0.047075 -0.006585 -0.064056
1.47276 0.69851 14.92668 0.071517 0.007127 -0.019188
0.10127 1.42851 7.87645 -0.053822 0.019368 -0.073042
8.73446 2.24851 15.42332 -0.000764 0.048063 0.001361
0.45962 5.08884 2.57202 -0.005392 0.001774 -0.010969
0.65559 5.15467 10.10537 -0.247894 0.164833 -0.455482
2.96912 7.25033 6.28584 -0.016280 0.071385 -0.055266
3.68856 6.72299 13.20423 -0.071410 -0.147690 0.002655
1.58035 7.44972 2.50044 0.008850 -0.017195 -0.022138
1.36834 7.60243 9.65692 -0.026624 0.098555 -0.021240
4.07443 9.68731 6.28742 0.020055 -0.054215 -0.025829
3.64546 9.19861 13.85808 0.004812 0.184730 0.067924
4.60886 7.90561 4.34981 0.035722 0.003072 -0.021947
4.25067 8.49844 11.33230 0.349326 0.113207 -0.378908
2.24022 9.12930 4.50392 -0.044542 0.024530 -0.023022
1.79303 8.42166 12.17138 -0.101319 0.001379 -0.036057
2.66471 5.64461 8.39878 0.074581 0.023281 -0.109456
0.24468 6.27738 7.66230 -0.030656 0.058392 -0.114757
8.97520 5.25684 15.89752 -0.088139 -0.170818 0.019646
5.40179 9.64412 2.45033 0.004674 -0.011626 -0.027302
5.57307 0.80063 10.34514 0.079426 -0.047495 0.204243
7.93010 1.91788 6.01076 -0.029118 0.046238 -0.007949
7.63591 1.95469 13.02627 -0.067762 -0.015182 0.051821
6.30340 2.32626 2.53849 -0.014815 0.012269 -0.021323
6.38445 3.18246 9.61212 0.075765 -0.081629 0.131522
8.53081 4.35370 6.64493 -0.011254 -0.111113 -0.081948
8.96256 4.18006 13.72810 0.017979 0.010132 0.005725
9.46665 3.22759 4.35691 0.077317 -0.024654 -0.048066
9.18737 3.20005 11.41404 1.245095 -0.308042 -1.878665
6.94432 3.96806 4.55966 -0.068530 0.016927 -0.034271
6.85134 4.25409 12.05317 -0.032852 0.012517 -0.028924
7.35881 0.96868 8.43178 -0.067524 0.019044 0.029267
6.47764 1.01790 15.27046 0.131369 0.286002 0.166973
4.91743 1.83061 7.91856 0.042829 0.006398 0.031971
3.85257 1.45615 15.52116 -0.229575 0.045136 0.053101
5.36508 4.78358 2.47861 -0.009055 0.012238 -0.048301
5.69316 5.66081 10.26478 -0.184671 0.086990 -0.372266
8.01512 6.79763 5.89224 -0.032996 0.059759 -0.043722
8.10205 6.98483 13.74342 -0.231815 0.040850 -0.062271
6.34351 7.18914 2.52059 0.008438 0.004534 -0.024871
6.28342 8.11344 9.62901 -0.017130 0.091715 -0.108744
8.63301 9.22321 6.59846 0.007773 -0.050777 -0.030006
8.62851 9.53762 13.90834 -0.219280 0.038066 0.129815
9.56397 8.15141 4.28599 0.085856 -0.022763 -0.035413
9.09184 8.09275 11.38789 -0.804423 0.275562 1.884493
7.04670 8.88143 4.49138 -0.084449 0.045045 -0.052096
6.72667 8.84150 12.16431 0.001064 -0.048165 0.015891
7.52852 6.07982 8.43060 -0.001965 -0.015115 -0.055646
6.42191 5.70934 15.48332 0.161005 0.215785 -0.386018
5.03364 6.65883 7.83177 -0.023763 0.016414 -0.093907
4.01571 5.90126 15.86977 -0.779592 0.067899 -0.540824
5.33713 3.47111 16.27685 -0.163770 -0.363775 0.050565
5.27117 2.63647 13.68144 0.006622 0.297708 -0.107439
8.08416 7.59202 16.36728 0.138595 0.257178 0.231072
1.17873 3.56986 15.76458 -0.055169 0.048309 0.000585
1.61917 6.30940 14.68995 0.102383 -0.005370 0.146719
6.73809 4.71715 17.97215 0.246958 -0.390029 -0.138585
4.64924 5.83482 17.93516 -0.777031 0.150971 -0.188503
0.96997 1.11061 2.51920 0.001747 -0.016781 -0.004280
1.91101 2.92067 1.70578 0.006035 -0.016137 0.010244
0.89969 5.98315 2.57297 0.006390 0.001734 0.001856
2.01151 7.69841 1.66639 -0.002050 -0.010688 0.027764
5.73694 0.83651 2.53741 0.005187 -0.011831 -0.019511
6.67964 2.59178 1.68331 0.003678 -0.011190 0.011362
5.73957 5.70577 2.54378 0.014420 0.012336 0.000917
6.73312 7.44186 1.66745 0.009437 -0.017502 0.020849
5.97849 2.22251 13.13521 -0.068315 -0.001528 0.152878
0.78713 0.14375 14.50064 0.078389 0.060324 0.021838
7.49058 8.35420 16.28365 -0.033998 0.101710 0.044826
1.44579 2.62527 15.80090 -0.054039 0.090476 -0.025722
1.11876 5.98484 15.46401 0.015856 0.031571 -0.062663
7.59069 5.15751 17.96555 0.471897 0.169529 -0.127782
4.90609 5.88988 18.85973 0.528959 -0.245997 0.200544
3.76245 6.29943 16.79097 -0.077676 -0.324650 -0.926468
-----------------------------------------------------------------------------------
total drift: 0.051749 0.052728 0.031583
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.8732364348 eV
energy without entropy= -845.8848346813 energy(sigma->0) = -845.87710252
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.629 0.981 0.498 2.108
4 0.627 0.982 0.503 2.113
5 0.622 0.991 0.524 2.137
6 0.619 0.975 0.509 2.103
7 0.605 0.923 0.469 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.968 0.486 2.079
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.626 0.998 0.528 2.152
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.942 0.467 2.027
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.518 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.035 0.560 2.232
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.944 0.470 2.034
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 0.598 0.885 0.426 1.909
29 0.622 0.953 0.471 2.046
30 0.620 0.959 0.483 2.062
31 0.592 0.895 0.448 1.935
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 1.236 2.979 0.006 4.221
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 1.238 2.999 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.235 2.974 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.236 3.001 0.006 4.243
44 1.235 2.991 0.006 4.232
45 1.238 2.969 0.010 4.217
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 2.991 0.006 4.234
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 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.949 0.006 4.195
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 1.242 2.989 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 2.998 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 2.997 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.241 2.943 0.006 4.190
77 1.231 3.005 0.005 4.241
78 1.241 2.974 0.007 4.222
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 2.962 0.004 4.195
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 2.943 0.005 4.182
87 1.229 3.009 0.004 4.242
88 1.238 2.956 0.006 4.199
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.007 0.005 4.244
92 1.239 2.986 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.235 2.974 0.007 4.216
95 1.226 3.000 0.004 4.230
96 1.243 2.983 0.010 4.236
97 1.244 2.960 0.011 4.215
98 1.245 2.956 0.011 4.211
99 1.243 2.960 0.010 4.214
100 1.242 2.962 0.010 4.214
101 1.240 2.968 0.010 4.218
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 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.149 0.006 0.000 0.155
115 0.157 0.006 0.000 0.164
116 0.156 0.006 0.000 0.163
117 0.128 0.005 0.000 0.133
--------------------------------------------------
tot 108.05 239.22 16.04 363.31
total amount of memory used by VASP MPI-rank0 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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): 1056.432
User time (sec): 867.419
System time (sec): 189.012
Elapsed time (sec): 1056.759
Maximum memory used (kb): 940872.
Average memory used (kb): N/A
Minor page faults: 288843
Major page faults: 0
Voluntary context switches: 22502