iterations/neb0_image06_iter63_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 17:38:52
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 0.302 0.089 0.609- 55 1.63 45 1.63 78 1.64 35 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 1.59 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 0.346 0.536- 39 1.64 43 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 0.322 0.593 0.615- 39 1.61 51 1.63 99 1.64 94 1.66
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 0.342 0.841 0.539- 57 1.62 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 0.809 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.354 0.536- 72 1.58 74 1.61 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 0.812 0.659 0.654- 92 1.62 97 1.64 82 1.67 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 0.836 0.856 0.546- 90 1.64 82 1.65 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.538 0.228 0.652- 95 1.60 78 1.63 96 1.66 76 1.68
31 0.578 0.514 0.716- 95 1.66 100 1.67 92 1.68 101 1.72 94 2.08
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 0.185 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 0.353 0.438 0.594- 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 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.898 0.231 0.659- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.562- 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 0.375 0.945 0.592- 14 1.62 3 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.62 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.864 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 0.540 0.679- 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 0.782 0.202 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.58 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.437 0.514- 21 1.61 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.664 0.110 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.391 0.152 0.662- 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 0.829 0.719 0.587- 28 1.65 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 0.879 0.979 0.595- 17 1.66 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 1.70
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 0.662 0.590 0.662- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.410 0.601 0.675- 117 0.99 10 1.66 31 2.08
95 0.548 0.353 0.696- 30 1.60 31 1.66
96 0.540 0.275 0.584- 110 0.98 30 1.66
97 0.837 0.785 0.699- 112 0.97 24 1.64
98 0.120 0.369 0.673- 113 0.98 29 1.63
99 0.168 0.651 0.628- 114 0.98 10 1.64
100 0.699 0.486 0.765- 115 0.96 31 1.67
101 0.470 0.584 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 0.611 0.229 0.562- 96 0.98
111 0.080 0.015 0.619- 45 0.98
112 0.771 0.860 0.696- 97 0.97
113 0.148 0.272 0.674- 98 0.98
114 0.118 0.613 0.661- 99 0.98
115 0.786 0.531 0.762- 100 0.96
116 0.515 0.605 0.802- 101 0.96
117 0.379 0.645 0.712- 94 0.99
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
0.301985230 0.088872060 0.609148670
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342172560 0.345794310 0.536202150
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322322240 0.592986920 0.614703490
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342369260 0.840781260 0.539079790
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.809053710 0.124859270 0.617968070
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834789340 0.353652260 0.536180230
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812167540 0.659290830 0.653883830
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836408490 0.855514940 0.545758940
0.962881780 0.388915990 0.651177760
0.537821660 0.227683910 0.652198960
0.578141550 0.513728250 0.716383310
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301594480 0.185479490 0.551774980
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.352729610 0.438268290 0.594392530
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195399110 0.406826140 0.513520470
0.263719420 0.072158670 0.356370560
0.150079950 0.072052530 0.637433950
0.010392970 0.146599630 0.336202620
0.897638190 0.231197530 0.658506030
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377417630 0.688342630 0.562364870
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374870450 0.944672730 0.591596020
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183642010 0.864495520 0.519653120
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.921276230 0.540402480 0.679145350
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.781723150 0.201510180 0.556457970
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.920071160 0.429131050 0.585940180
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703111370 0.437498270 0.514254630
0.755190000 0.099409530 0.359906590
0.663770700 0.110324520 0.653261760
0.504645980 0.187864810 0.338000330
0.391247120 0.151780440 0.662212330
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829167650 0.718854720 0.587480770
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.879033000 0.979254460 0.595096980
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689591310 0.907219890 0.519191370
0.772605710 0.623934630 0.359856240
0.662040390 0.589667280 0.662332660
0.516571310 0.683355240 0.334295690
0.409971260 0.601138380 0.675497210
0.548023110 0.353287560 0.696223860
0.540128980 0.275110070 0.584341730
0.836611800 0.785251550 0.699480670
0.120044520 0.368875860 0.672878590
0.168083950 0.651096040 0.628283720
0.699188730 0.485829510 0.765314700
0.469913860 0.583962170 0.766276210
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
0.611342220 0.228633180 0.561728780
0.080349190 0.015168000 0.619063930
0.771076670 0.860193120 0.696442690
0.147870790 0.272218200 0.674221470
0.118243530 0.612784970 0.660765690
0.786453700 0.531377590 0.762460760
0.514887890 0.604554300 0.801916910
0.379339200 0.644852810 0.711617060
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
0.30198523 0.08887206 0.60914867
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34217256 0.34579431 0.53620215
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32232224 0.59298692 0.61470349
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34236926 0.84078126 0.53907979
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80905371 0.12485927 0.61796807
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83478934 0.35365226 0.53618023
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81216754 0.65929083 0.65388383
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83640849 0.85551494 0.54575894
0.96288178 0.38891599 0.65117776
0.53782166 0.22768391 0.65219896
0.57814155 0.51372825 0.71638331
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30159448 0.18547949 0.55177498
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35272961 0.43826829 0.59439253
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19539911 0.40682614 0.51352047
0.26371942 0.07215867 0.35637056
0.15007995 0.07205253 0.63743395
0.01039297 0.14659963 0.33620262
0.89763819 0.23119753 0.65850603
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37741763 0.68834263 0.56236487
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37487045 0.94467273 0.59159602
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18364201 0.86449552 0.51965312
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92127623 0.54040248 0.67914535
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78172315 0.20151018 0.55645797
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.92007116 0.42913105 0.58594018
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70311137 0.43749827 0.51425463
0.75519000 0.09940953 0.35990659
0.66377070 0.11032452 0.65326176
0.50464598 0.18786481 0.33800033
0.39124712 0.15178044 0.66221233
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82916765 0.71885472 0.58748077
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87903300 0.97925446 0.59509698
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68959131 0.90721989 0.51919137
0.77260571 0.62393463 0.35985624
0.66204039 0.58966728 0.66233266
0.51657131 0.68335524 0.33429569
0.40997126 0.60113838 0.67549721
0.54802311 0.35328756 0.69622386
0.54012898 0.27511007 0.58434173
0.83661180 0.78525155 0.69948067
0.12004452 0.36887586 0.67287859
0.16808395 0.65109604 0.62828372
0.69918873 0.48582951 0.76531470
0.46991386 0.58396217 0.76627621
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
0.61134222 0.22863318 0.56172878
0.08034919 0.01516800 0.61906393
0.77107667 0.86019312 0.69644269
0.14787079 0.27221820 0.67422147
0.11824353 0.61278497 0.66076569
0.78645370 0.53137759 0.76246076
0.51488789 0.60455430 0.80191691
0.37933920 0.64485281 0.71161706
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94264072 0.86599779 14.27094011
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33423892 3.36953041 12.56197239
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14081105 5.77825430 14.40107666
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33615563 8.19284165 12.62938881
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88367825 1.21666868 14.47755819
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13445446 3.44610079 12.56145885
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91402040 6.42434082 15.31898113
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15023198 8.33641134 12.78586580
9.38262819 3.78972186 15.25558418
5.24070636 2.21862488 15.27950853
5.63359627 5.00593246 16.78319894
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.93883312 1.80737150 12.92680766
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.43711019 4.27062646 13.92523799
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90403146 3.96424409 12.03059324
2.56976642 0.70313717 8.34893544
1.46242706 0.70210291 14.93359860
0.10127243 1.42851371 7.87644740
8.74687377 2.25286272 15.42726855
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67767816 6.70743086 13.17490422
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65285762 9.20519338 13.85972225
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78946651 8.42392099 12.17426701
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.97721039 5.26585469 15.91079993
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.61736053 1.96357968 13.03651925
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96546781 4.18159027 13.72721904
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85134218 4.26312314 12.04779291
7.35881302 0.96867827 8.43177642
6.46799411 1.07503743 15.30440747
4.91743192 1.83061483 7.91856357
3.81243714 1.47899718 15.51409856
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07967492 7.00475043 13.76331149
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.56557884 9.54216882 13.94174162
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71959839 8.84024092 12.16344928
7.52851727 6.07981869 8.43059684
6.45113341 5.74590667 15.51691761
5.03363615 6.65883213 7.83177245
3.99489115 5.85768474 15.82533248
5.34011255 3.44254704 16.31090980
5.26318962 2.68076056 13.68977106
8.15221309 7.65174238 16.38720930
1.16975222 3.59444442 15.76398429
1.63786380 6.34448816 14.71922994
6.81311873 4.73407821 17.92954789
4.57899102 5.69031425 17.95207384
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
5.95711422 2.22787487 13.16000210
0.78294822 0.14780185 14.50323165
7.51361782 8.38199702 16.31603648
1.44090030 2.65258125 15.79544485
1.15220279 5.97117284 15.48020714
7.66345652 5.17791328 17.86268670
5.01723236 5.89097056 18.78705275
3.69640255 6.28365213 16.67153676
--------------------------------------------------------------------------------------------------------
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 426127. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12061. 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) : 0.4239876E+04 (-0.2386335E+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 = 46000.07230688
-Hartree energ DENC = -76106.36432016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28347624
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00536383
eigenvalues EBANDS = -1927.17015356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.87586198 eV
energy without entropy = 4239.88122581 energy(sigma->0) = 4239.87764992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4667066E+04 (-0.4569521E+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 = 46000.07230688
-Hartree energ DENC = -76106.36432016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28347624
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02687285
eigenvalues EBANDS = -6594.26825800
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.19000579 eV
energy without entropy = -427.21687864 energy(sigma->0) = -427.19896340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5152551E+03 (-0.5130040E+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 = 46000.07230688
-Hartree energ DENC = -76106.36432016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28347624
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06431339
eigenvalues EBANDS = -7109.56081476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.44512201 eV
energy without entropy = -942.50943540 energy(sigma->0) = -942.46655981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1232914E+02 (-0.1228289E+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 = 46000.07230688
-Hartree energ DENC = -76106.36432016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28347624
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06788587
eigenvalues EBANDS = -7121.89353127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.77426604 eV
energy without entropy = -954.84215191 energy(sigma->0) = -954.79689466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4042943E+00 (-0.4037552E+00)
number of electron 560.0000199 magnetization
augmentation part 51.9071666 magnetization
Broyden mixing:
rms(total) = 0.81146E+01 rms(broyden)= 0.81090E+01
rms(prec ) = 0.84267E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -76106.36432016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28347624
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06577721
eigenvalues EBANDS = -7122.29571695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.17856038 eV
energy without entropy = -955.24433758 energy(sigma->0) = -955.20048611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080796E+03 (-0.4700620E+02)
number of electron 560.0000170 magnetization
augmentation part 42.2744658 magnetization
Broyden mixing:
rms(total) = 0.37504E+01 rms(broyden)= 0.37481E+01
rms(prec ) = 0.37835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -77424.44578883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.08487299
PAW double counting = 45844.87657102 -45448.24395900
entropy T*S EENTRO = 0.11445818
eigenvalues EBANDS = -5756.27459111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09895889 eV
energy without entropy = -847.21341706 energy(sigma->0) = -847.13711161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4725099E+00 (-0.1455011E+01)
number of electron 560.0000167 magnetization
augmentation part 41.5850580 magnetization
Broyden mixing:
rms(total) = 0.14624E+01 rms(broyden)= 0.14621E+01
rms(prec ) = 0.14922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.2753 1.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -77645.60396763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.22543953
PAW double counting = 65395.54940257 -64998.61884525
entropy T*S EENTRO = 0.10161900
eigenvalues EBANDS = -5546.06957511
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62644902 eV
energy without entropy = -846.72806802 energy(sigma->0) = -846.66032202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.3396907E+00 (-0.2112339E+00)
number of electron 560.0000167 magnetization
augmentation part 41.8020194 magnetization
Broyden mixing:
rms(total) = 0.61972E+00 rms(broyden)= 0.61966E+00
rms(prec ) = 0.63783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
1.0595 1.0595 2.3495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -77749.95458403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.14497160
PAW double counting = 75260.28033751 -74863.40064360
entropy T*S EENTRO = 0.01160152
eigenvalues EBANDS = -5445.15791918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28675832 eV
energy without entropy = -846.29835984 energy(sigma->0) = -846.29062549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.7868574E-01 (-0.6283572E-01)
number of electron 560.0000167 magnetization
augmentation part 41.7369708 magnetization
Broyden mixing:
rms(total) = 0.11537E+00 rms(broyden)= 0.11532E+00
rms(prec ) = 0.12837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
2.4902 1.2419 0.9634 1.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -77866.44970583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.45154292
PAW double counting = 82612.69234429 -82216.34475806
entropy T*S EENTRO = 0.01160024
eigenvalues EBANDS = -5333.35857399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20807258 eV
energy without entropy = -846.21967282 energy(sigma->0) = -846.21193933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5917845E-02 (-0.1437366E-01)
number of electron 560.0000166 magnetization
augmentation part 41.6907918 magnetization
Broyden mixing:
rms(total) = 0.76396E-01 rms(broyden)= 0.76350E-01
rms(prec ) = 0.86060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
2.5533 1.3666 1.0498 0.9845 0.9845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -77900.83914905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54053090
PAW double counting = 82917.76685093 -82521.43663061
entropy T*S EENTRO = 0.01161434
eigenvalues EBANDS = -5300.03484910
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20215473 eV
energy without entropy = -846.21376907 energy(sigma->0) = -846.20602618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.6722433E-02 (-0.2670899E-02)
number of electron 560.0000167 magnetization
augmentation part 41.7021865 magnetization
Broyden mixing:
rms(total) = 0.41506E-01 rms(broyden)= 0.41494E-01
rms(prec ) = 0.51447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
2.5275 2.0967 1.0161 1.0161 1.0200 1.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -77915.45453250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71600145
PAW double counting = 82719.48847941 -82323.06807815
entropy T*S EENTRO = 0.01160736
eigenvalues EBANDS = -5285.67838774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19543230 eV
energy without entropy = -846.20703966 energy(sigma->0) = -846.19930142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.4194200E-02 (-0.6979451E-03)
number of electron 560.0000166 magnetization
augmentation part 41.6937146 magnetization
Broyden mixing:
rms(total) = 0.15161E-01 rms(broyden)= 0.15154E-01
rms(prec ) = 0.26777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4855
2.7407 2.4572 1.1381 1.1381 0.9580 0.9832 0.9832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -77934.67034858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92560150
PAW double counting = 82321.95670052 -81925.47377918
entropy T*S EENTRO = 0.01160994
eigenvalues EBANDS = -5266.73050016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19123810 eV
energy without entropy = -846.20284804 energy(sigma->0) = -846.19510808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.5324300E-03 (-0.4388312E-03)
number of electron 560.0000166 magnetization
augmentation part 41.6987353 magnetization
Broyden mixing:
rms(total) = 0.11096E-01 rms(broyden)= 0.11088E-01
rms(prec ) = 0.18686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4843
2.8167 2.5601 1.3505 1.0228 1.0187 1.0187 1.0435 1.0435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -77950.15585664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99707233
PAW double counting = 82166.20403367 -81769.65763943
entropy T*S EENTRO = 0.01161150
eigenvalues EBANDS = -5251.37940496
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19070567 eV
energy without entropy = -846.20231717 energy(sigma->0) = -846.19457617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3125860E-02 (-0.2998112E-03)
number of electron 560.0000166 magnetization
augmentation part 41.6985419 magnetization
Broyden mixing:
rms(total) = 0.89205E-02 rms(broyden)= 0.89131E-02
rms(prec ) = 0.13130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
3.2203 2.5070 0.9307 1.3246 1.2382 1.2236 1.2236 1.0350 1.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -77962.90102925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04178172
PAW double counting = 82168.37425301 -81771.82113270
entropy T*S EENTRO = 0.01161487
eigenvalues EBANDS = -5238.68879703
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19383153 eV
energy without entropy = -846.20544640 energy(sigma->0) = -846.19770315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4213588E-02 (-0.1076640E-03)
number of electron 560.0000166 magnetization
augmentation part 41.6956677 magnetization
Broyden mixing:
rms(total) = 0.52433E-02 rms(broyden)= 0.52389E-02
rms(prec ) = 0.74855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6438
4.1051 2.6447 2.3647 1.0977 1.0977 1.0635 1.0635 1.0563 0.9726 0.9726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -77973.94639195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10331833
PAW double counting = 82204.61801384 -81808.06407620
entropy T*S EENTRO = 0.01162147
eigenvalues EBANDS = -5227.71000848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19804512 eV
energy without entropy = -846.20966659 energy(sigma->0) = -846.20191894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3147305E-02 (-0.4379430E-04)
number of electron 560.0000166 magnetization
augmentation part 41.6959081 magnetization
Broyden mixing:
rms(total) = 0.32813E-02 rms(broyden)= 0.32793E-02
rms(prec ) = 0.43792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7546
5.4214 2.6315 2.4263 1.3509 1.1672 1.1672 1.0237 1.0237 1.1690 0.9146
1.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -77979.94573507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10371092
PAW double counting = 82241.26878560 -81844.71842692
entropy T*S EENTRO = 0.01162346
eigenvalues EBANDS = -5221.71062829
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20119242 eV
energy without entropy = -846.21281588 energy(sigma->0) = -846.20506691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1718118E-02 (-0.2707632E-04)
number of electron 560.0000166 magnetization
augmentation part 41.6957691 magnetization
Broyden mixing:
rms(total) = 0.20587E-02 rms(broyden)= 0.20560E-02
rms(prec ) = 0.26817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7618
5.8762 2.7103 2.3817 1.9524 1.1163 1.1163 0.9441 0.9441 1.0689 1.0689
0.9811 0.9811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -77982.66530759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10633241
PAW double counting = 82243.72232595 -81847.17514916
entropy T*S EENTRO = 0.01162479
eigenvalues EBANDS = -5218.99221480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20291054 eV
energy without entropy = -846.21453533 energy(sigma->0) = -846.20678547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) :-0.8703513E-03 (-0.4050680E-05)
number of electron 560.0000166 magnetization
augmentation part 41.6962093 magnetization
Broyden mixing:
rms(total) = 0.12631E-02 rms(broyden)= 0.12627E-02
rms(prec ) = 0.16765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8767
6.9769 3.1053 2.5912 2.2548 1.0619 1.0619 1.0232 1.0232 1.2746 1.1063
1.1063 0.9057 0.9057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -77983.39669402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09832742
PAW double counting = 82244.64311322 -81848.09589876
entropy T*S EENTRO = 0.01162606
eigenvalues EBANDS = -5218.25373268
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20378089 eV
energy without entropy = -846.21540695 energy(sigma->0) = -846.20765624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.6329655E-03 (-0.5203732E-05)
number of electron 560.0000166 magnetization
augmentation part 41.6964991 magnetization
Broyden mixing:
rms(total) = 0.68378E-03 rms(broyden)= 0.68257E-03
rms(prec ) = 0.86477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8789
7.4217 3.3282 2.5967 2.3930 1.0591 1.0591 1.0783 1.0783 1.2511 1.0935
1.0935 0.9358 0.9581 0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -77984.11008853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09656653
PAW double counting = 82247.94314152 -81851.39658406
entropy T*S EENTRO = 0.01162688
eigenvalues EBANDS = -5217.53855408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20441386 eV
energy without entropy = -846.21604074 energy(sigma->0) = -846.20828949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.1526066E-03 (-0.2195883E-05)
number of electron 560.0000166 magnetization
augmentation part 41.6960405 magnetization
Broyden mixing:
rms(total) = 0.69399E-03 rms(broyden)= 0.69355E-03
rms(prec ) = 0.77976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8223
7.5560 3.4372 2.6386 2.3649 1.3651 1.0268 1.0268 1.1281 1.1281 1.0504
1.0504 1.0275 1.0275 0.8453 0.6618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -77984.23652603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09964369
PAW double counting = 82246.27253970 -81849.72653430
entropy T*S EENTRO = 0.01162744
eigenvalues EBANDS = -5217.41479483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20456646 eV
energy without entropy = -846.21619390 energy(sigma->0) = -846.20844228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5144951E-04 (-0.4329566E-06)
number of electron 560.0000166 magnetization
augmentation part 41.6960669 magnetization
Broyden mixing:
rms(total) = 0.56932E-03 rms(broyden)= 0.56929E-03
rms(prec ) = 0.63138E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8694
7.6546 3.5518 2.5205 2.4234 2.4234 1.0722 1.0722 1.1119 1.1119 0.9166
0.9746 0.9746 1.0317 1.0317 1.0196 1.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -77984.25968504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09962577
PAW double counting = 82245.87848977 -81849.33196541
entropy T*S EENTRO = 0.01162751
eigenvalues EBANDS = -5217.39218838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20461791 eV
energy without entropy = -846.21624542 energy(sigma->0) = -846.20849375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5414348E-04 (-0.5680127E-06)
number of electron 560.0000166 magnetization
augmentation part 41.6960971 magnetization
Broyden mixing:
rms(total) = 0.16608E-03 rms(broyden)= 0.16563E-03
rms(prec ) = 0.20807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9166
7.9631 4.5155 2.7078 2.7078 2.3962 1.0549 1.0549 1.2847 1.0681 1.0681
0.9710 0.9710 1.0608 1.0608 0.9233 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -77984.27368099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09965706
PAW double counting = 82244.39262423 -81847.84542149
entropy T*S EENTRO = 0.01162755
eigenvalues EBANDS = -5217.37895629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20467206 eV
energy without entropy = -846.21629961 energy(sigma->0) = -846.20854791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1223443E-04 (-0.2096338E-06)
number of electron 560.0000166 magnetization
augmentation part 41.6960904 magnetization
Broyden mixing:
rms(total) = 0.20787E-03 rms(broyden)= 0.20778E-03
rms(prec ) = 0.22439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8799
7.9663 4.7534 2.9286 2.5940 2.3025 1.4319 1.0640 1.0640 0.9737 0.9737
1.0601 1.0601 1.0817 1.0817 0.8868 0.8868 0.9197 0.8088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -77984.30916758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09992031
PAW double counting = 82243.88505794 -81847.33764927
entropy T*S EENTRO = 0.01162767
eigenvalues EBANDS = -5217.34395124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20468429 eV
energy without entropy = -846.21631196 energy(sigma->0) = -846.20856018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1875713E-05 (-0.8944090E-07)
number of electron 560.0000166 magnetization
augmentation part 41.6960904 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.07230688
-Hartree energ DENC = -77984.31187520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10005134
PAW double counting = 82243.76945415 -81847.22202313
entropy T*S EENTRO = 0.01162770
eigenvalues EBANDS = -5217.34139890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20468617 eV
energy without entropy = -846.21631387 energy(sigma->0) = -846.20856207
--------------------------------------------------------------------------------------------------------
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 -90.2003 2 -90.2387 3 -90.0710 4 -89.9830 5 -89.9262
6 -90.2057 7 -90.2731 8 -90.0934 9 -90.1839 10 -90.0524
11 -89.9624 12 -90.2900 13 -90.1954 14 -90.1585 15 -90.3402
16 -90.2160 17 -90.9329 18 -89.9962 19 -90.2431 20 -90.1747
21 -90.2646 22 -90.1291 23 -90.1137 24 -90.3896 25 -89.9811
26 -90.4086 27 -90.1725 28 -91.1084 29 -90.5928 30 -90.3386
31 -90.1578 32 -75.4956 33 -76.1814 34 -76.1129 35 -75.9148
36 -76.5078 37 -75.9939 38 -76.1070 39 -75.7859 40 -76.0686
41 -76.1350 42 -76.0758 43 -75.6145 44 -76.1101 45 -76.1724
46 -76.1128 47 -76.4740 48 -75.5203 49 -75.8768 50 -76.0673
51 -76.0773 52 -76.4911 53 -76.1023 54 -76.1220 55 -76.0813
56 -76.0601 57 -76.1620 58 -76.0596 59 -76.2399 60 -76.0426
61 -76.0028 62 -76.3419 63 -75.5258 64 -76.3638 65 -76.0952
66 -76.6900 67 -76.5543 68 -76.2928 69 -76.0744 70 -76.3691
71 -76.0779 72 -76.1776 73 -76.0600 74 -76.3536 75 -76.1772
76 -76.4462 77 -76.2053 78 -76.1109 79 -75.5483 80 -75.9721
81 -76.0562 82 -76.3372 83 -76.5511 84 -76.1004 85 -76.1167
86 -76.6600 87 -76.0594 88 -76.3439 89 -76.0465 90 -76.2893
91 -76.0891 92 -75.7352 93 -76.1069 94 -76.6411 95 -76.0007
96 -76.2385 97 -76.0379 98 -76.1767 99 -75.9273 100 -75.0850
101 -75.8015 102 -38.9831 103 -40.7299 104 -39.0214 105 -40.7061
106 -38.9948 107 -40.7656 108 -39.0259 109 -40.7661 110 -40.2155
111 -40.1769 112 -40.3461 113 -40.0430 114 -40.0004 115 -39.6237
116 -40.0228 117 -40.1030
E-fermi : -1.7406 XC(G=0): -6.1277 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7696 2.00000
3 -21.6915 2.00000
4 -21.5763 2.00000
5 -21.5457 2.00000
6 -21.4732 2.00000
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215 -3.9602 2.00000
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250 -3.1693 2.00000
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255 -3.0650 2.00000
256 -3.0404 2.00000
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258 -3.0295 2.00000
259 -3.0064 2.00000
260 -2.9882 2.00000
261 -2.9637 2.00000
262 -2.9514 2.00000
263 -2.9281 2.00000
264 -2.9149 2.00000
265 -2.8356 2.00000
266 -2.8195 2.00000
267 -2.7722 2.00000
268 -2.7624 2.00000
269 -2.7573 2.00000
270 -2.7363 2.00000
271 -2.6950 2.00000
272 -2.6269 2.00000
273 -2.6110 2.00000
274 -2.5943 2.00000
275 -2.5653 2.00000
276 -2.5458 2.00000
277 -2.5214 2.00000
278 -2.4566 2.00001
279 -2.3728 2.00007
280 -1.9113 2.00487
281 2.6950 -0.00000
282 3.0882 -0.00000
283 3.6740 0.00000
284 4.1003 0.00000
285 4.3631 0.00000
286 4.3911 0.00000
287 4.4704 0.00000
288 4.6090 0.00000
289 4.7025 0.00000
290 4.8763 0.00000
291 4.9726 0.00000
292 5.0892 0.00000
293 5.1707 0.00000
294 5.2449 0.00000
295 5.2734 0.00000
296 5.3600 0.00000
297 5.3870 0.00000
298 5.4429 0.00000
299 5.5359 0.00000
300 5.5607 0.00000
301 5.6692 0.00000
302 5.7326 0.00000
303 5.7726 0.00000
304 5.8850 0.00000
305 5.8935 0.00000
306 5.9655 0.00000
307 6.0211 0.00000
308 6.0707 0.00000
309 6.1500 0.00000
310 6.2095 0.00000
311 6.2266 0.00000
312 6.2526 0.00000
313 6.3427 0.00000
314 6.3570 0.00000
315 6.3807 0.00000
316 6.4236 0.00000
317 6.4501 0.00000
318 6.4896 0.00000
319 6.5069 0.00000
320 6.5583 0.00000
321 6.5850 0.00000
322 6.6248 0.00000
323 6.6315 0.00000
324 6.6679 0.00000
325 6.7038 0.00000
326 6.7145 0.00000
327 6.7630 0.00000
328 6.7946 0.00000
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330 6.8461 0.00000
331 6.8671 0.00000
332 6.9006 0.00000
333 6.9219 0.00000
334 6.9669 0.00000
335 6.9932 0.00000
336 7.0060 0.00000
337 7.0657 0.00000
338 7.0927 0.00000
339 7.1198 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7669 2.00000
3 -21.6790 2.00000
4 -21.6109 2.00000
5 -21.5429 2.00000
6 -21.5168 2.00000
7 -21.4493 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.197 26.789 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.789 37.387 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.985 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.984 -0.000
-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.984
-0.004 -0.005 7.985 -0.000 0.000 14.901 -0.001 0.000
-0.002 -0.002 -0.000 7.984 -0.000 -0.001 14.900 -0.001
-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.901
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.010 0.075 -0.081 -0.006 -0.033
-7.078 3.882 -0.117 -0.005 -0.042 0.047 0.003 0.019
0.199 -0.117 5.980 0.059 -0.118 -1.968 -0.015 0.046
0.010 -0.005 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
-0.081 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.006 0.003 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -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 57475.38329 57313.65680-68789.15617 -3.36884 339.87829 -125.89226
Hartree 67527.10651 67088.14911-56630.92438 30.84968 330.09430 -28.17737
E(xc) -2611.05333 -2609.54989 -2610.72506 0.77168 -0.13582 -0.30541
Local ************************117527.30692 -3.22385 -671.49976 111.87146
n-local -804.30486 -796.31644 -781.94315 -9.62546 -0.89734 -4.29078
augment 336.79448 331.78946 329.38221 -0.35169 0.18800 3.13465
Kinetic 10551.57551 10470.17228 10430.81105 -7.06035 2.22715 47.20186
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.4020558 -26.1110404 -41.6513810 7.9911651 -0.1451767 3.5421544
in kB -11.8134435 -18.8062585 -29.9990588 5.7555699 -0.1045623 2.5512071
external PRESSURE = -20.2062536 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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-.108E+03 0.709E+02 -.923E+03 0.939E+02 -.951E+02 0.947E+03 0.141E+02 0.240E+02 -.236E+02 0.343E-03 -.297E-03 0.377E-03
0.163E+03 -.105E+03 -.876E+03 -.195E+03 0.106E+03 0.864E+03 0.321E+02 -.657E+00 0.121E+02 -.167E-03 -.395E-03 0.242E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 -.274E-04 -.825E-04 -.549E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.155E-04 -.492E-04 -.483E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 -.120E-04 0.871E-06 0.595E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.263E-04 0.810E-04 -.190E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.127E-04 -.673E-04 0.251E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.583E-04 -.403E-04 -.738E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 -.235E-04 -.650E-04 0.808E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.609E-04 0.782E-04 -.230E-04
-.312E+02 0.428E+02 -.290E+02 0.366E+02 -.463E+02 0.247E+02 -.544E+01 0.350E+01 0.440E+01 0.403E-04 -.294E-04 0.308E-04
0.466E+02 0.544E+02 -.940E+02 -.524E+02 -.591E+02 0.907E+02 0.580E+01 0.463E+01 0.340E+01 -.647E-04 0.694E-05 0.333E-04
0.509E+02 -.750E+02 -.147E+03 -.561E+02 0.813E+02 0.146E+03 0.531E+01 -.631E+01 0.378E+00 -.333E-04 0.611E-04 0.543E-04
-.248E+02 0.754E+02 -.160E+03 0.273E+02 -.831E+02 0.161E+03 -.242E+01 0.773E+01 -.375E+00 -.654E-04 0.533E-04 0.174E-03
0.301E+02 -.106E+00 -.196E+03 -.343E+02 -.281E+01 0.202E+03 0.424E+01 0.297E+01 -.631E+01 -.278E-04 -.277E-04 0.122E-03
-.883E+02 -.367E+02 -.148E+03 0.963E+02 0.406E+02 0.147E+03 -.765E+01 -.384E+01 0.380E+00 0.110E-03 -.449E-04 0.660E-04
-.201E+02 -.353E+02 -.193E+03 0.242E+02 0.370E+02 0.201E+03 -.377E+01 -.183E+01 -.749E+01 -.862E-05 -.708E-04 -.341E-04
0.523E+02 -.674E+02 -.194E+03 -.546E+02 0.706E+02 0.200E+03 0.213E+01 -.321E+01 -.662E+01 -.257E-04 -.174E-04 0.119E-03
-----------------------------------------------------------------------------------------------
-.992E+02 -.777E+02 0.614E+02 0.725E-12 0.171E-12 0.597E-11 0.993E+02 0.777E+02 -.615E+02 0.683E-03 -.183E-02 0.242E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.005504 0.091450 0.146486
3.60745 1.20693 7.19747 -0.072973 -0.056227 0.005726
2.94264 0.86600 14.27094 0.089713 -0.062263 -0.091569
0.94443 3.87244 3.50819 -0.012159 -0.034083 0.053813
0.87618 3.72096 10.83849 -0.230777 0.413833 -0.595990
3.39064 3.61268 5.35788 -0.005345 0.015887 -0.001793
3.33424 3.36953 12.56197 0.040304 0.069313 0.110515
1.22142 6.14950 8.95038 -0.109457 -0.206834 0.280432
3.66488 6.08197 7.18600 -0.018231 0.005568 0.121867
3.14081 5.77825 14.40108 -0.190542 0.043655 0.140518
1.07195 8.73013 3.43572 0.003155 -0.002470 0.051768
0.82611 8.53496 10.86184 0.236009 -0.156435 0.015599
3.47007 8.49364 5.35472 -0.006413 -0.041049 -0.003977
3.33616 8.19284 12.62939 0.121665 0.001375 -0.071506
6.05402 1.68671 9.06180 0.032505 -0.044333 -0.132281
8.43817 0.96283 7.22206 0.074003 -0.018421 -0.023734
7.88368 1.21667 14.47756 0.080927 -0.032446 -0.031541
5.77992 3.59475 3.48153 0.052003 -0.013669 0.065557
5.81259 4.13731 10.80144 -0.215765 0.838375 -0.186582
8.21829 3.38571 5.37797 0.024205 0.040633 -0.002572
8.13445 3.44610 12.56146 0.032334 0.021012 -0.009595
6.12592 6.61369 9.02469 -0.057297 -0.058369 0.190604
8.50051 5.89070 7.14882 0.059060 0.032544 0.104120
7.91402 6.42434 15.31898 -0.048484 0.091952 0.089962
5.85112 8.47203 3.45956 0.038624 -0.000103 0.082327
5.71534 9.01134 10.85393 0.342847 -0.671926 0.597930
8.31669 8.28469 5.30648 -0.000743 0.006366 -0.026744
8.15023 8.33641 12.78587 0.068681 0.133611 -0.052033
9.38263 3.78972 15.25558 0.006010 -0.050273 -0.060330
5.24071 2.21862 15.27951 0.037261 -0.025870 -0.035408
5.63360 5.00593 16.78320 0.111879 0.001425 0.208204
0.66226 0.16681 2.42295 -0.010207 -0.011362 -0.012111
0.75887 0.29854 10.27441 -0.098466 0.010959 -0.086985
2.90234 2.36454 6.28998 0.001270 0.026739 -0.002884
2.93883 1.80737 12.92681 0.030767 0.058466 -0.019459
1.46938 2.63659 2.52250 0.010081 0.029196 -0.018978
1.48663 2.71351 9.72389 -0.021416 -0.190030 -0.138079
4.03951 4.78911 6.27773 0.020028 -0.094252 -0.045952
3.43711 4.27063 13.92524 0.036049 0.034323 0.143393
4.49760 3.02877 4.31449 0.042770 -0.020814 -0.028197
4.33448 3.67200 11.26242 -0.409576 -0.707366 1.147434
2.13493 4.26225 4.55615 -0.055129 0.021933 -0.018473
1.90403 3.96424 12.03059 -0.024336 -0.019273 -0.015056
2.56977 0.70314 8.34894 0.043673 -0.005102 -0.053672
1.46243 0.70210 14.93360 -0.017032 -0.032178 -0.045457
0.10127 1.42851 7.87645 -0.048926 0.020316 -0.063667
8.74687 2.25286 15.42727 -0.070819 0.069793 0.024290
0.45962 5.08884 2.57202 -0.005686 -0.000221 -0.004148
0.65559 5.15467 10.10537 -0.253882 0.174697 -0.461630
2.96912 7.25033 6.28584 -0.016859 0.067864 -0.047496
3.67768 6.70743 13.17490 -0.026758 0.040827 0.001141
1.58035 7.44972 2.50044 0.007689 -0.014213 -0.015783
1.36834 7.60243 9.65692 -0.025149 0.110462 0.000070
4.07443 9.68731 6.28742 0.020030 -0.048603 -0.016645
3.65286 9.20519 13.85972 -0.080920 0.003763 0.070467
4.60886 7.90561 4.34981 0.031818 0.003256 -0.013750
4.25067 8.49844 11.33230 0.261420 0.120610 -0.286686
2.24022 9.12930 4.50392 -0.040416 0.024616 -0.014240
1.78947 8.42392 12.17427 -0.038181 0.021937 0.016659
2.66471 5.64461 8.39878 0.070112 0.022042 -0.100634
0.24468 6.27738 7.66230 -0.025021 0.060218 -0.106873
8.97721 5.26585 15.91080 0.063776 -0.111078 -0.002219
5.40179 9.64412 2.45033 0.004904 -0.013086 -0.021652
5.57307 0.80063 10.34514 0.081157 -0.031530 0.205422
7.93010 1.91788 6.01076 -0.028775 0.042016 0.000849
7.61736 1.96358 13.03652 -0.032135 0.063536 0.015923
6.30340 2.32626 2.53849 -0.015178 0.013733 -0.015841
6.38445 3.18246 9.61212 0.070137 -0.083534 0.145779
8.53081 4.35370 6.64493 -0.010425 -0.108204 -0.074494
8.96547 4.18159 13.72722 -0.049658 0.026602 0.023173
9.46665 3.22759 4.35691 0.072867 -0.026010 -0.039575
9.18737 3.20005 11.41404 1.079696 -0.332860 -1.735573
6.94432 3.96806 4.55966 -0.064430 0.016217 -0.025669
6.85134 4.26312 12.04779 0.049260 -0.026039 0.053351
7.35881 0.96868 8.43178 -0.072274 0.021560 0.038259
6.46799 1.07504 15.30441 0.024363 -0.055882 0.048434
4.91743 1.83061 7.91856 0.045944 0.008873 0.042080
3.81244 1.47900 15.51410 -0.088469 0.023053 0.080883
5.36508 4.78358 2.47861 -0.008417 0.009974 -0.040820
5.69316 5.66081 10.26478 -0.212970 0.078674 -0.383650
8.01512 6.79763 5.89224 -0.032312 0.056615 -0.036409
8.07967 7.00475 13.76331 -0.026419 -0.026829 -0.141101
6.34351 7.18914 2.52059 0.008192 0.007306 -0.019093
6.28342 8.11344 9.62901 -0.013790 0.095400 -0.109674
8.63301 9.22321 6.59846 0.008370 -0.045598 -0.020147
8.56558 9.54217 13.94174 0.027323 -0.011839 -0.019255
9.56397 8.15141 4.28599 0.081505 -0.023399 -0.027161
9.09184 8.09275 11.38789 -0.996729 0.326114 2.136918
7.04670 8.88143 4.49138 -0.080642 0.045093 -0.044044
6.71960 8.84024 12.16345 0.000111 -0.035913 0.006775
7.52852 6.07982 8.43060 -0.003568 -0.015127 -0.050265
6.45113 5.74591 15.51692 -0.163828 0.171318 -0.051321
5.03364 6.65883 7.83177 -0.023121 0.016477 -0.090862
3.99489 5.85768 15.82533 -0.097958 -0.046468 -0.544606
5.34011 3.44255 16.31091 -0.116102 0.089265 -0.021745
5.26319 2.68076 13.68977 -0.101033 0.104289 -0.103469
8.15221 7.65174 16.38721 -0.010168 -0.003104 0.021662
1.16975 3.59444 15.76398 0.002592 0.035875 0.017539
1.63786 6.34449 14.71923 0.114123 -0.092172 -0.000210
6.81312 4.73408 17.92955 0.246281 -0.191106 0.339666
4.57899 5.69031 17.95207 -0.101805 -0.030314 -0.243761
0.96997 1.11061 2.51920 0.001881 -0.015754 -0.005753
1.91101 2.92067 1.70578 0.005984 -0.015859 0.007437
0.89969 5.98315 2.57297 0.006684 0.002252 -0.000097
2.01151 7.69841 1.66639 -0.002016 -0.011620 0.025012
5.73694 0.83651 2.53741 0.005067 -0.011040 -0.020845
6.67964 2.59178 1.68331 0.003028 -0.010886 0.009422
5.73957 5.70577 2.54378 0.014055 0.012412 -0.000942
6.73312 7.44186 1.66745 0.008766 -0.018140 0.018936
5.95711 2.22787 13.16000 0.002448 0.025606 0.027948
0.78295 0.14780 14.50323 -0.050595 0.006680 0.023297
7.51362 8.38200 16.31604 0.071496 0.039775 0.060667
1.44090 2.65258 15.79544 0.006281 0.050443 0.005160
1.15220 5.97117 15.48021 0.005613 0.048882 -0.047952
7.66346 5.17791 17.86269 0.386606 0.092962 -0.138149
5.01723 5.89097 18.78705 0.302208 -0.185559 0.268923
3.69640 6.28365 16.67154 -0.182329 -0.062881 -0.273533
-----------------------------------------------------------------------------------
total drift: 0.066476 0.044730 0.018486
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2046861680 eV
energy without entropy= -846.2163138671 energy(sigma->0) = -846.20856207
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.502 2.119
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.606 0.929 0.475 2.010
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.627 0.980 0.496 2.103
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 0.625 0.993 0.522 2.140
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.040
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.636 1.030 0.555 2.221
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.939 0.464 2.022
25 0.629 0.983 0.500 2.112
26 0.616 0.967 0.503 2.086
27 0.617 0.981 0.518 2.116
28 0.597 0.881 0.423 1.901
29 0.623 0.956 0.474 2.052
30 0.623 0.970 0.493 2.086
31 0.595 0.893 0.440 1.928
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.978 0.006 4.219
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 1.236 3.004 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.009 0.006 4.253
44 1.235 2.991 0.006 4.232
45 1.240 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.204
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 2.986 0.007 4.234
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 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.953 0.006 4.199
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.239 2.954 0.006 4.200
77 1.231 3.005 0.005 4.241
78 1.242 2.976 0.007 4.226
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 2.966 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.946 0.005 4.184
87 1.229 3.009 0.004 4.242
88 1.238 2.950 0.005 4.193
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.215
91 1.231 3.007 0.005 4.244
92 1.238 2.973 0.006 4.217
93 1.231 3.007 0.005 4.242
94 1.236 2.990 0.009 4.235
95 1.227 2.997 0.004 4.228
96 1.245 2.981 0.010 4.236
97 1.245 2.951 0.011 4.207
98 1.245 2.957 0.011 4.213
99 1.244 2.958 0.010 4.212
100 1.242 2.967 0.011 4.219
101 1.246 2.950 0.011 4.207
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.157 0.006 0.000 0.163
116 0.157 0.006 0.000 0.163
117 0.140 0.006 0.000 0.146
--------------------------------------------------
tot 108.08 239.27 16.07 363.42
total amount of memory used by VASP MPI-rank0 426127. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12061. 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): 1053.527
User time (sec): 859.224
System time (sec): 194.303
Elapsed time (sec): 1053.580
Maximum memory used (kb): 949580.
Average memory used (kb): N/A
Minor page faults: 306716
Major page faults: 0
Voluntary context switches: 22843