iterations/neb0_image07_iter49_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 12:17:08
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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.609- 55 1.62 45 1.64 35 1.64 78 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.595 0.614- 39 1.61 94 1.62 99 1.63 51 1.63
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.618- 47 1.65 66 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.811 0.658 0.654- 92 1.62 97 1.65 82 1.68 62 1.69
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.67 88 1.69 86 1.72
29 0.963 0.388 0.651- 98 1.62 70 1.63 47 1.67 62 1.67
30 0.539 0.226 0.652- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.594 0.505 0.719- 95 1.65 92 1.66 100 1.68 101 1.68
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.189 0.553- 3 1.64 7 1.65
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.354 0.441 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.407 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.64
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.231 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.689 0.562- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.866 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.921 0.539 0.679- 29 1.67 24 1.69
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.201 0.556- 21 1.64 17 1.65
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.108 0.653- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.825 0.718 0.587- 28 1.67 24 1.68
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.881 0.978 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.69
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.907 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.663 0.587 0.664- 24 1.62 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.609 0.673- 117 0.98 10 1.62
95 0.548 0.351 0.697- 30 1.61 31 1.65
96 0.541 0.276 0.585- 110 0.99 30 1.66
97 0.833 0.784 0.700- 112 0.97 24 1.65
98 0.120 0.367 0.673- 113 0.98 29 1.62
99 0.161 0.649 0.625- 114 0.97 10 1.63
100 0.719 0.465 0.766- 115 0.97 31 1.68
101 0.488 0.586 0.765- 116 0.98 31 1.68
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.612 0.229 0.562- 96 0.99
111 0.082 0.016 0.619- 45 0.98
112 0.769 0.859 0.696- 97 0.97
113 0.147 0.271 0.674- 98 0.98
114 0.112 0.616 0.658- 99 0.97
115 0.796 0.528 0.767- 100 0.97
116 0.525 0.585 0.804- 101 0.98
117 0.374 0.655 0.708- 94 0.98
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)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.303344150 0.089661910 0.609304640
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342255800 0.349208600 0.536772660
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.317997780 0.595396010 0.614419660
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341699680 0.841568690 0.538859180
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.810978070 0.123882950 0.617502890
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833758820 0.353693790 0.536040970
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.811324820 0.658136690 0.653803520
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835942930 0.856211490 0.545271880
0.963132380 0.387606150 0.650727840
0.539400670 0.226160910 0.652378830
0.593757380 0.504766030 0.719172050
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303429950 0.189052930 0.552977250
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.354370090 0.440910730 0.594857150
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193869000 0.407056790 0.514024120
0.262802610 0.072679470 0.356440280
0.150664280 0.073106260 0.637462850
0.009476160 0.147120430 0.336272340
0.896514370 0.231214870 0.658410330
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.374875050 0.689147420 0.561670430
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374135240 0.945214820 0.591506370
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182179160 0.865759270 0.519825150
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921285950 0.538954370 0.678959720
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.781606430 0.201049620 0.556202440
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918235900 0.429245660 0.585922920
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701754800 0.437109840 0.514526710
0.754273190 0.099930330 0.359976310
0.665939180 0.108350820 0.653258630
0.503729170 0.188385610 0.338070050
0.392681700 0.150197110 0.663293180
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825457110 0.717882730 0.586868780
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.881309820 0.978364470 0.594616510
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688439350 0.907406490 0.519282200
0.771688900 0.624455430 0.359925960
0.662776700 0.586698900 0.664018130
0.515654500 0.683876040 0.334365410
0.405318660 0.609207770 0.673018900
0.547533090 0.351033050 0.697210900
0.541342780 0.276481170 0.584702300
0.833400460 0.783642840 0.699933680
0.119922530 0.367411010 0.672724640
0.161464660 0.648921220 0.625282060
0.718578590 0.465230750 0.765630260
0.488249220 0.586231710 0.764723400
0.098625120 0.114495670 0.107600670
0.195198160 0.300251150 0.072880080
0.091413320 0.614534830 0.109895630
0.205512110 0.790561300 0.071198730
0.587829850 0.086366450 0.108377980
0.684573310 0.266499460 0.071920950
0.588100160 0.586068750 0.108649990
0.690062020 0.764233520 0.071244260
0.612323010 0.229054080 0.562093450
0.081507150 0.015927910 0.618812230
0.769322180 0.859401370 0.695704220
0.147240470 0.270718700 0.673911890
0.111580270 0.615716340 0.658485390
0.796118160 0.527699350 0.767160520
0.525376560 0.585212020 0.803690440
0.373825830 0.654691220 0.707814050
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)
0.12362502 0.13048221 0.38615456
0.36929417 0.12438076 0.30729030
0.30334415 0.08966191 0.60930464
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34225580 0.34920860 0.53677266
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31799778 0.59539601 0.61441966
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34169968 0.84156869 0.53885918
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81097807 0.12388295 0.61750289
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83375882 0.35369379 0.53604097
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81132482 0.65813669 0.65380352
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83594293 0.85621149 0.54527188
0.96313238 0.38760615 0.65072784
0.53940067 0.22616091 0.65237883
0.59375738 0.50476603 0.71917205
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30342995 0.18905293 0.55297725
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35437009 0.44091073 0.59485715
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19386900 0.40705679 0.51402412
0.26280261 0.07267947 0.35644028
0.15066428 0.07310626 0.63746285
0.00947616 0.14712043 0.33627234
0.89651437 0.23121487 0.65841033
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37487505 0.68914742 0.56167043
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37413524 0.94521482 0.59150637
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18217916 0.86575927 0.51982515
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92128595 0.53895437 0.67895972
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78160643 0.20104962 0.55620244
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91823590 0.42924566 0.58592292
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70175480 0.43710984 0.51452671
0.75427319 0.09993033 0.35997631
0.66593918 0.10835082 0.65325863
0.50372917 0.18838561 0.33807005
0.39268170 0.15019711 0.66329318
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82545711 0.71788273 0.58686878
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88130982 0.97836447 0.59461651
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68843935 0.90740649 0.51928220
0.77168890 0.62445543 0.35992596
0.66277670 0.58669890 0.66401813
0.51565450 0.68387604 0.33436541
0.40531866 0.60920777 0.67301890
0.54753309 0.35103305 0.69721090
0.54134278 0.27648117 0.58470230
0.83340046 0.78364284 0.69993368
0.11992253 0.36741101 0.67272464
0.16146466 0.64892122 0.62528206
0.71857859 0.46523075 0.76563026
0.48824922 0.58623171 0.76472340
0.09862512 0.11449567 0.10760067
0.19519816 0.30025115 0.07288008
0.09141332 0.61453483 0.10989563
0.20551211 0.79056130 0.07119873
0.58782985 0.08636645 0.10837798
0.68457331 0.26649946 0.07192095
0.58810016 0.58606875 0.10864999
0.69006202 0.76423352 0.07124426
0.61232301 0.22905408 0.56209345
0.08150715 0.01592791 0.61881223
0.76932218 0.85940137 0.69570422
0.14724047 0.27071870 0.67391189
0.11158027 0.61571634 0.65848539
0.79611816 0.52769935 0.76716052
0.52537656 0.58521202 0.80369044
0.37382583 0.65469122 0.70781405
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95588247 0.87369434 14.27459413
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33505004 3.40280035 12.57533811
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.09867213 5.80172925 14.39442718
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32963103 8.20051462 12.62422043
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90242983 1.20715511 14.46666011
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12441274 3.44650547 12.55819631
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.90580867 6.41309451 15.31709965
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14569541 8.34319875 12.77445512
9.38507011 3.77695836 15.24504360
5.25609274 2.20378428 15.28372247
5.78576191 4.91860172 16.84853265
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95671853 1.84219225 12.95497406
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.45309556 4.29637524 13.93612296
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88912157 3.96649162 12.04239260
2.56083273 0.70821201 8.35056882
1.46812096 0.71237079 14.93427566
0.09233874 1.43358855 7.87808077
8.73592291 2.25303168 15.42502652
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.65290245 6.71527299 13.15863510
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64569350 9.21047567 13.85762195
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77521203 8.43623537 12.17829727
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97730511 5.25174385 15.90645105
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61622317 1.95909183 13.03053278
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94758445 4.18270707 13.72681467
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83812333 4.25933816 12.05416711
7.34987933 0.97375311 8.43340980
6.48912447 1.05580506 15.30433414
4.90849823 1.83568967 7.92019695
3.82641614 1.46356870 15.53942037
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04351823 6.99527904 13.74897398
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.58776491 9.53349647 13.93048532
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70837333 8.84205921 12.16557721
7.51958358 6.08489354 8.43223021
6.45830825 5.71698183 15.55640426
5.02470246 6.66390697 7.83340583
3.94955473 5.93631546 15.76727142
5.33533764 3.42057837 16.33403386
5.27501728 2.69412099 13.69821838
8.12092077 7.63606660 16.39782228
1.16856351 3.58017045 15.76037759
1.57336332 6.32329602 14.64890801
7.00205973 4.53335730 17.93694073
4.75765664 5.71242938 17.91569510
0.96103473 1.11568245 2.52083406
1.90207333 2.92574329 1.70741119
0.89076064 5.98822403 2.57459965
2.00257576 7.70348229 1.66802106
5.72800216 0.84158233 2.53904463
6.67070140 2.59685602 1.68494100
5.73063615 5.71084144 2.54541720
6.72418514 7.44693597 1.66908773
5.96667135 2.23197625 13.16854548
0.79423175 0.15520665 14.49733490
7.49652151 8.37428196 16.29873584
1.43475826 2.63796964 15.78819211
1.08727386 5.99973705 15.42678500
7.75763011 5.14207133 17.97279117
5.11943732 5.70249319 18.82860245
3.64267851 6.37952075 16.58244106
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4237577E+04 (-0.2386284E+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 = 46037.16572680
-Hartree energ DENC = -76144.10243741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05749028
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02317146
eigenvalues EBANDS = -1928.58035240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.57717222 eV
energy without entropy = 4237.60034367 energy(sigma->0) = 4237.58489603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4664564E+04 (-0.4566845E+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 = 46037.16572680
-Hartree energ DENC = -76144.10243741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05749028
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01443786
eigenvalues EBANDS = -6593.18221046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.98707652 eV
energy without entropy = -427.00151438 energy(sigma->0) = -426.99188914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5156353E+03 (-0.5133813E+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 = 46037.16572680
-Hartree energ DENC = -76144.10243741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05749028
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07611422
eigenvalues EBANDS = -7108.87916501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.62235472 eV
energy without entropy = -942.69846894 energy(sigma->0) = -942.64772612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1234181E+02 (-0.1229485E+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 = 46037.16572680
-Hartree energ DENC = -76144.10243741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05749028
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08281922
eigenvalues EBANDS = -7121.22768040
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.96416510 eV
energy without entropy = -955.04698432 energy(sigma->0) = -954.99177151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4054140E+00 (-0.4048573E+00)
number of electron 560.0000371 magnetization
augmentation part 51.8905691 magnetization
Broyden mixing:
rms(total) = 0.81202E+01 rms(broyden)= 0.81146E+01
rms(prec ) = 0.84323E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -76144.10243741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05749028
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08067483
eigenvalues EBANDS = -7121.63095002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.36957912 eV
energy without entropy = -955.45025394 energy(sigma->0) = -955.39647072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080417E+03 (-0.4705854E+02)
number of electron 560.0000322 magnetization
augmentation part 42.2535763 magnetization
Broyden mixing:
rms(total) = 0.37604E+01 rms(broyden)= 0.37581E+01
rms(prec ) = 0.37940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -77466.44908427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.87610084
PAW double counting = 45875.15572941 -45478.51943910
entropy T*S EENTRO = 0.11728356
eigenvalues EBANDS = -5751.39137984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.32789161 eV
energy without entropy = -847.44517517 energy(sigma->0) = -847.36698613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4995781E+00 (-0.1472876E+01)
number of electron 560.0000319 magnetization
augmentation part 41.5684322 magnetization
Broyden mixing:
rms(total) = 0.14693E+01 rms(broyden)= 0.14691E+01
rms(prec ) = 0.14977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2821
1.2821 1.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -77686.07826053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.00739004
PAW double counting = 65460.31874460 -65063.37236780
entropy T*S EENTRO = 0.01826531
eigenvalues EBANDS = -5542.60498291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82831349 eV
energy without entropy = -846.84657880 energy(sigma->0) = -846.83440193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3515129E+00 (-0.1097728E+00)
number of electron 560.0000321 magnetization
augmentation part 41.7693689 magnetization
Broyden mixing:
rms(total) = 0.58913E+00 rms(broyden)= 0.58911E+00
rms(prec ) = 0.60731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
1.0937 1.0937 2.4862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -77792.20096766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.07890805
PAW double counting = 75729.02934487 -75332.10226692
entropy T*S EENTRO = 0.01661415
eigenvalues EBANDS = -5440.18133089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47680061 eV
energy without entropy = -846.49341476 energy(sigma->0) = -846.48233866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.8363172E-01 (-0.4972762E-01)
number of electron 560.0000321 magnetization
augmentation part 41.7094016 magnetization
Broyden mixing:
rms(total) = 0.11965E+00 rms(broyden)= 0.11938E+00
rms(prec ) = 0.13929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
2.5093 1.1582 1.1582 0.9139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -77923.92015135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.81888144
PAW double counting = 83330.37723058 -82933.99951085
entropy T*S EENTRO = 0.06075708
eigenvalues EBANDS = -5313.61327360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39316890 eV
energy without entropy = -846.45392598 energy(sigma->0) = -846.41342126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.1009107E-01 (-0.1134334E-01)
number of electron 560.0000317 magnetization
augmentation part 41.6739161 magnetization
Broyden mixing:
rms(total) = 0.16446E+00 rms(broyden)= 0.16365E+00
rms(prec ) = 0.18523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2312
2.5156 1.3298 1.0177 1.0033 0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -77949.93769228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29578337
PAW double counting = 83025.82193099 -82629.43899615
entropy T*S EENTRO = 0.10404787
eigenvalues EBANDS = -5288.13123154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40325997 eV
energy without entropy = -846.50730783 energy(sigma->0) = -846.43794259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.3777237E-01 (-0.3671792E-02)
number of electron 560.0000321 magnetization
augmentation part 41.6734623 magnetization
Broyden mixing:
rms(total) = 0.13657E+00 rms(broyden)= 0.13611E+00
rms(prec ) = 0.15394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0742
2.5210 1.3279 1.0299 0.9713 0.2974 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -77954.12733750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40752623
PAW double counting = 82893.89921340 -82497.48996535
entropy T*S EENTRO = 0.11810751
eigenvalues EBANDS = -5284.05592968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36548760 eV
energy without entropy = -846.48359511 energy(sigma->0) = -846.40485677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.1012379E-01 (-0.6468486E-02)
number of electron 560.0000318 magnetization
augmentation part 41.6726639 magnetization
Broyden mixing:
rms(total) = 0.89635E-01 rms(broyden)= 0.89170E-01
rms(prec ) = 0.10535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0702
2.5626 1.4215 1.0428 0.8231 0.8231 0.5857 0.2329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -77958.48964274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43665976
PAW double counting = 82850.97716287 -82454.55494490
entropy T*S EENTRO = 0.12040204
eigenvalues EBANDS = -5279.72789863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35536380 eV
energy without entropy = -846.47576584 energy(sigma->0) = -846.39549782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.5609653E-02 (-0.3852597E-02)
number of electron 560.0000320 magnetization
augmentation part 41.6769112 magnetization
Broyden mixing:
rms(total) = 0.11864E+00 rms(broyden)= 0.11791E+00
rms(prec ) = 0.14011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1245
2.6119 2.0565 1.0768 1.0768 0.9797 0.4816 0.4816 0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -77973.12206400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58977580
PAW double counting = 82674.89881422 -82278.41355951
entropy T*S EENTRO = 0.12541185
eigenvalues EBANDS = -5265.31103031
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34975415 eV
energy without entropy = -846.47516600 energy(sigma->0) = -846.39155810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3930
total energy-change (2. order) :-0.5063887E-03 (-0.2413850E-02)
number of electron 560.0000320 magnetization
augmentation part 41.6802512 magnetization
Broyden mixing:
rms(total) = 0.10468E+00 rms(broyden)= 0.10361E+00
rms(prec ) = 0.12459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0318
2.5912 2.0972 1.0716 1.0716 0.9635 0.5105 0.5105 0.2352 0.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -77992.63020843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71406381
PAW double counting = 82417.37146745 -82020.81794908
entropy T*S EENTRO = 0.14037836
eigenvalues EBANDS = -5246.01091044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35026054 eV
energy without entropy = -846.49063890 energy(sigma->0) = -846.39705333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5896727E-02 (-0.1965207E-02)
number of electron 560.0000320 magnetization
augmentation part 41.6782472 magnetization
Broyden mixing:
rms(total) = 0.86421E-01 rms(broyden)= 0.86292E-01
rms(prec ) = 0.10203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0093
2.5823 2.3642 1.0912 1.0912 0.9043 0.5878 0.5878 0.3252 0.3252 0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -77995.87998358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72841046
PAW double counting = 82391.06333183 -81994.50592942
entropy T*S EENTRO = 0.14242462
eigenvalues EBANDS = -5242.77551552
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34436381 eV
energy without entropy = -846.48678844 energy(sigma->0) = -846.39183869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.3305670E-02 (-0.5958576E-03)
number of electron 560.0000319 magnetization
augmentation part 41.6771566 magnetization
Broyden mixing:
rms(total) = 0.78740E-01 rms(broyden)= 0.78729E-01
rms(prec ) = 0.93277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0094
2.5739 2.3078 1.0633 1.0633 0.9794 0.9794 0.7575 0.4227 0.4227 0.2374
0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -78003.58673457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77073779
PAW double counting = 82328.06349159 -81931.48788175
entropy T*S EENTRO = 0.14337938
eigenvalues EBANDS = -5235.12694838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34105814 eV
energy without entropy = -846.48443753 energy(sigma->0) = -846.38885127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4101
total energy-change (2. order) : 0.5997217E-02 (-0.9993451E-03)
number of electron 560.0000319 magnetization
augmentation part 41.6768923 magnetization
Broyden mixing:
rms(total) = 0.50305E-01 rms(broyden)= 0.50236E-01
rms(prec ) = 0.59587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0201
2.5452 2.4373 1.2988 1.2988 1.0766 1.0766 0.6519 0.4397 0.4397 0.3701
0.3701 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -78008.83872123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79279087
PAW double counting = 82345.39421466 -81948.81523797
entropy T*S EENTRO = 0.14201493
eigenvalues EBANDS = -5229.89301997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33506093 eV
energy without entropy = -846.47707585 energy(sigma->0) = -846.38239923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1037665E-04 (-0.1105272E-02)
number of electron 560.0000319 magnetization
augmentation part 41.6760803 magnetization
Broyden mixing:
rms(total) = 0.15646E-01 rms(broyden)= 0.14930E-01
rms(prec ) = 0.20402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0164
2.5475 2.5475 1.3844 1.3844 1.0861 1.0861 0.6645 0.6645 0.4338 0.4338
0.2369 0.4021 0.3417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -78016.58909081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82783024
PAW double counting = 82347.45741786 -81950.87148880
entropy T*S EENTRO = 0.14067412
eigenvalues EBANDS = -5222.18329097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33505055 eV
energy without entropy = -846.47572467 energy(sigma->0) = -846.38194192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2556504E-02 (-0.2009445E-03)
number of electron 560.0000319 magnetization
augmentation part 41.6764742 magnetization
Broyden mixing:
rms(total) = 0.17922E-01 rms(broyden)= 0.17854E-01
rms(prec ) = 0.22127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0591
2.6876 2.6876 1.6332 1.6332 1.0845 1.0845 0.8163 0.8163 0.4364 0.4364
0.4692 0.4692 0.2369 0.3359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -78022.98421563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85097383
PAW double counting = 82349.38630059 -81952.79660909
entropy T*S EENTRO = 0.14174924
eigenvalues EBANDS = -5215.81870379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33760705 eV
energy without entropy = -846.47935630 energy(sigma->0) = -846.38485680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3089017E-02 (-0.1612480E-03)
number of electron 560.0000319 magnetization
augmentation part 41.6750616 magnetization
Broyden mixing:
rms(total) = 0.22468E-01 rms(broyden)= 0.22444E-01
rms(prec ) = 0.26425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0984
3.3129 2.6195 1.7157 1.7157 1.0977 1.0977 0.9003 0.9003 0.7074 0.4340
0.4340 0.5549 0.4070 0.2369 0.3422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -78031.34876422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88422074
PAW double counting = 82353.68633795 -81957.09679403
entropy T*S EENTRO = 0.14295798
eigenvalues EBANDS = -5207.49155229
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34069607 eV
energy without entropy = -846.48365405 energy(sigma->0) = -846.38834873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.1949679E-02 (-0.1638589E-03)
number of electron 560.0000319 magnetization
augmentation part 41.6750643 magnetization
Broyden mixing:
rms(total) = 0.61611E-02 rms(broyden)= 0.59417E-02
rms(prec ) = 0.77219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1248
3.5293 2.6116 1.9300 1.9300 1.0835 1.0835 0.9800 0.9800 0.7584 0.7584
0.4338 0.4338 0.4830 0.2369 0.4236 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -78036.68662299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89935543
PAW double counting = 82353.26755189 -81956.67496115
entropy T*S EENTRO = 0.14464281
eigenvalues EBANDS = -5202.17550953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34264575 eV
energy without entropy = -846.48728855 energy(sigma->0) = -846.39086002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2053568E-02 (-0.4997117E-04)
number of electron 560.0000319 magnetization
augmentation part 41.6751628 magnetization
Broyden mixing:
rms(total) = 0.53057E-02 rms(broyden)= 0.53001E-02
rms(prec ) = 0.65383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
4.3915 2.5669 1.7525 1.7525 1.5367 0.9693 0.9693 1.0358 1.0358 0.7449
0.7449 0.4336 0.4336 0.5000 0.4197 0.2369 0.3411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -78039.28672660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90024116
PAW double counting = 82365.07971924 -81968.48900810
entropy T*S EENTRO = 0.14419355
eigenvalues EBANDS = -5199.57601636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34469932 eV
energy without entropy = -846.48889287 energy(sigma->0) = -846.39276384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.1442579E-02 (-0.5152821E-04)
number of electron 560.0000319 magnetization
augmentation part 41.6753701 magnetization
Broyden mixing:
rms(total) = 0.74222E-02 rms(broyden)= 0.73702E-02
rms(prec ) = 0.87308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
5.1673 2.5705 2.5022 1.6176 1.6176 0.9766 0.9766 1.0718 1.0718 0.7688
0.7286 0.7286 0.4337 0.4337 0.4945 0.2369 0.4198 0.3411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -78042.40472236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90612952
PAW double counting = 82371.62426569 -81975.03187371
entropy T*S EENTRO = 0.14524910
eigenvalues EBANDS = -5196.46808792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34614190 eV
energy without entropy = -846.49139099 energy(sigma->0) = -846.39455826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2958
total energy-change (2. order) :-0.9131406E-03 (-0.4015733E-04)
number of electron 560.0000319 magnetization
augmentation part 41.6754278 magnetization
Broyden mixing:
rms(total) = 0.36776E-02 rms(broyden)= 0.36120E-02
rms(prec ) = 0.42809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
6.1577 2.7307 2.4840 1.8681 1.8681 1.0129 1.0129 1.0899 1.0899 0.8433
0.8433 0.7117 0.7117 0.4338 0.4338 0.2369 0.4855 0.4199 0.3412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -78043.47981397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90591486
PAW double counting = 82381.96517315 -81985.37507669
entropy T*S EENTRO = 0.14462963
eigenvalues EBANDS = -5195.39077982
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34705504 eV
energy without entropy = -846.49168467 energy(sigma->0) = -846.39526491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.6472391E-03 (-0.8679668E-05)
number of electron 560.0000319 magnetization
augmentation part 41.6751385 magnetization
Broyden mixing:
rms(total) = 0.25562E-02 rms(broyden)= 0.25551E-02
rms(prec ) = 0.29461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
6.8862 2.9152 2.5243 1.8997 1.8997 1.0236 1.0236 1.1667 1.0324 0.9717
0.9717 0.7523 0.7523 0.4337 0.4337 0.6521 0.2369 0.4880 0.4198 0.3412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -78044.64452769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90893148
PAW double counting = 82383.11103878 -81986.52201595
entropy T*S EENTRO = 0.14480305
eigenvalues EBANDS = -5194.22882974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34770228 eV
energy without entropy = -846.49250533 energy(sigma->0) = -846.39596996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.2241482E-03 (-0.4373564E-05)
number of electron 560.0000319 magnetization
augmentation part 41.6751177 magnetization
Broyden mixing:
rms(total) = 0.12543E-02 rms(broyden)= 0.12224E-02
rms(prec ) = 0.14697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
7.1760 3.1572 2.5389 1.9216 1.9216 1.3817 1.0222 1.0222 1.0094 1.0094
1.0196 0.8275 0.8275 0.7536 0.7536 0.4337 0.4337 0.2369 0.4871 0.4199
0.3412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -78044.89459742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90789948
PAW double counting = 82383.19412943 -81986.60539311
entropy T*S EENTRO = 0.14494928
eigenvalues EBANDS = -5193.97781187
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34792642 eV
energy without entropy = -846.49287570 energy(sigma->0) = -846.39624285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1118814E-03 (-0.9685774E-06)
number of electron 560.0000319 magnetization
augmentation part 41.6750942 magnetization
Broyden mixing:
rms(total) = 0.68857E-03 rms(broyden)= 0.68824E-03
rms(prec ) = 0.80739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4393
7.8008 3.6224 2.6108 2.3690 1.7709 1.7709 1.0366 1.0366 1.1566 1.1566
0.9751 0.9080 0.9080 0.7504 0.7504 0.6875 0.4337 0.4337 0.2369 0.4876
0.4199 0.3412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -78044.90788648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90721532
PAW double counting = 82383.07372168 -81986.48510055
entropy T*S EENTRO = 0.14485892
eigenvalues EBANDS = -5193.96374499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34803831 eV
energy without entropy = -846.49289723 energy(sigma->0) = -846.39632461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.6827850E-04 (-0.6969137E-06)
number of electron 560.0000319 magnetization
augmentation part 41.6751587 magnetization
Broyden mixing:
rms(total) = 0.93213E-03 rms(broyden)= 0.93149E-03
rms(prec ) = 0.10814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
7.8905 3.8642 2.5310 2.4597 1.8595 1.8595 1.0493 1.0493 1.0339 1.0339
1.0727 1.0727 0.4337 0.4337 0.8606 0.8606 0.7582 0.7582 0.7133 0.2369
0.4875 0.4199 0.3412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -78044.91775641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90682044
PAW double counting = 82381.62631497 -81985.03725558
entropy T*S EENTRO = 0.14484136
eigenvalues EBANDS = -5193.95396916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34810658 eV
energy without entropy = -846.49294794 energy(sigma->0) = -846.39638704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1030116E-04 (-0.5857713E-06)
number of electron 560.0000319 magnetization
augmentation part 41.6751630 magnetization
Broyden mixing:
rms(total) = 0.30637E-03 rms(broyden)= 0.29577E-03
rms(prec ) = 0.32926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
7.8592 3.8503 2.5740 2.3961 1.8917 1.8917 1.0792 1.0792 1.0427 1.0427
1.1030 1.1030 0.9068 0.4337 0.4337 0.7793 0.7793 0.6956 0.6956 0.2369
0.3412 0.4199 0.4886 0.4886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -78044.88916234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90684332
PAW double counting = 82381.51048392 -81984.92154945
entropy T*S EENTRO = 0.14475297
eigenvalues EBANDS = -5193.98238309
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34811689 eV
energy without entropy = -846.49286985 energy(sigma->0) = -846.39636788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2911176E-05 (-0.1351658E-06)
number of electron 560.0000319 magnetization
augmentation part 41.6751630 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.16572680
-Hartree energ DENC = -78044.87962103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90685480
PAW double counting = 82381.48449700 -81984.89557264
entropy T*S EENTRO = 0.14473563
eigenvalues EBANDS = -5193.99191135
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34811980 eV
energy without entropy = -846.49285543 energy(sigma->0) = -846.39636501
--------------------------------------------------------------------------------------------------------
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 -90.1067 2 -90.1167 3 -90.1346 4 -89.9151 5 -89.9507
6 -90.1046 7 -90.2383 8 -90.0362 9 -90.0629 10 -89.6876
11 -89.9148 12 -90.2351 13 -90.1018 14 -90.0585 15 -90.2302
16 -90.0771 17 -90.9863 18 -89.9184 19 -90.1867 20 -90.0724
21 -90.2520 22 -90.0127 23 -89.9945 24 -90.4999 25 -89.9196
26 -90.3448 27 -90.0830 28 -91.0929 29 -90.5902 30 -90.4636
31 -90.3504 32 -75.4684 33 -76.1129 34 -75.9889 35 -76.0442
36 -76.4615 37 -75.9519 38 -75.9794 39 -75.5804 40 -75.9840
41 -76.1146 42 -76.0049 43 -75.7000 44 -75.9822 45 -76.2239
46 -75.9570 47 -76.5452 48 -75.4499 49 -75.9166 50 -75.9392
51 -75.8802 52 -76.4485 53 -76.0534 54 -75.9998 55 -76.1331
56 -75.9905 57 -76.1268 58 -76.0004 59 -76.1509 60 -75.9337
61 -75.9030 62 -76.3174 63 -75.4570 64 -76.2813 65 -75.9500
66 -76.7140 67 -76.4929 68 -76.2082 69 -75.9459 70 -76.3797
71 -76.0034 72 -76.2026 73 -75.9966 74 -76.3290 75 -76.0236
76 -76.4697 77 -76.0717 78 -76.1388 79 -75.4535 80 -75.8763
81 -75.9265 82 -76.2983 83 -76.4985 84 -75.9941 85 -75.9787
86 -76.7413 87 -76.0122 88 -76.3480 89 -76.0085 90 -76.2607
91 -75.9466 92 -75.9531 93 -75.9610 94 -76.1009 95 -76.2497
96 -76.2642 97 -76.1282 98 -76.1679 99 -75.7361 100 -75.7436
101 -76.1361 102 -38.9477 103 -40.6912 104 -38.9607 105 -40.6714
106 -38.9296 107 -40.7159 108 -38.9471 109 -40.7240 110 -40.2007
111 -40.2162 112 -40.4244 113 -40.0518 114 -39.9275 115 -40.0444
116 -40.1834 117 -40.0705
E-fermi : -2.3000 XC(G=0): -6.1310 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1967 2.00000
2 -21.6880 2.00000
3 -21.6218 2.00000
4 -21.5155 2.00000
5 -21.4927 2.00000
6 -21.4005 2.00000
7 -21.3761 2.00000
8 -21.3411 2.00000
9 -21.3079 2.00000
10 -21.2786 2.00000
11 -21.2700 2.00000
12 -21.2521 2.00000
13 -21.2102 2.00000
14 -21.1015 2.00000
15 -21.0817 2.00000
16 -20.9568 2.00000
17 -20.9251 2.00000
18 -20.9120 2.00000
19 -20.8541 2.00000
20 -20.8175 2.00000
21 -20.7710 2.00000
22 -20.7632 2.00000
23 -20.7432 2.00000
24 -20.6961 2.00000
25 -20.6035 2.00000
26 -20.5039 2.00000
27 -20.4523 2.00000
28 -20.4185 2.00000
29 -20.3539 2.00000
30 -20.3297 2.00000
31 -20.3030 2.00000
32 -20.2755 2.00000
33 -20.2630 2.00000
34 -20.1940 2.00000
35 -20.1627 2.00000
36 -20.1114 2.00000
37 -20.0857 2.00000
38 -20.0760 2.00000
39 -20.0496 2.00000
40 -20.0466 2.00000
41 -20.0245 2.00000
42 -19.9279 2.00000
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44 -19.8951 2.00000
45 -19.8792 2.00000
46 -19.8352 2.00000
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52 -19.7270 2.00000
53 -19.7070 2.00000
54 -19.6846 2.00000
55 -19.6670 2.00000
56 -19.6633 2.00000
57 -19.6564 2.00000
58 -19.6543 2.00000
59 -19.6374 2.00000
60 -19.6325 2.00000
61 -19.6281 2.00000
62 -19.6160 2.00000
63 -19.6123 2.00000
64 -19.5976 2.00000
65 -19.5808 2.00000
66 -19.5635 2.00000
67 -19.5542 2.00000
68 -19.5461 2.00000
69 -19.5391 2.00000
70 -19.3877 2.00000
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72 -11.1042 2.00000
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75 -10.7624 2.00000
76 -10.7207 2.00000
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78 -10.6754 2.00000
79 -10.6245 2.00000
80 -10.5668 2.00000
81 -10.3350 2.00000
82 -9.9609 2.00000
83 -9.9454 2.00000
84 -9.9316 2.00000
85 -9.7761 2.00000
86 -9.7647 2.00000
87 -9.7468 2.00000
88 -9.7341 2.00000
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90 -9.5891 2.00000
91 -9.5556 2.00000
92 -9.2954 2.00000
93 -9.0282 2.00000
94 -8.8949 2.00000
95 -8.8676 2.00000
96 -8.7910 2.00000
97 -8.7684 2.00000
98 -8.7401 2.00000
99 -8.7116 2.00000
100 -8.6238 2.00000
101 -8.5653 2.00000
102 -8.5095 2.00000
103 -8.4532 2.00000
104 -8.3072 2.00000
105 -8.2707 2.00000
106 -8.2594 2.00000
107 -8.1614 2.00000
108 -8.1225 2.00000
109 -8.0193 2.00000
110 -8.0094 2.00000
111 -7.9934 2.00000
112 -7.9804 2.00000
113 -7.9092 2.00000
114 -7.8816 2.00000
115 -7.8727 2.00000
116 -7.8250 2.00000
117 -7.8143 2.00000
118 -7.7981 2.00000
119 -7.7575 2.00000
120 -7.7193 2.00000
121 -7.6936 2.00000
122 -7.6608 2.00000
123 -7.6424 2.00000
124 -7.6048 2.00000
125 -7.5764 2.00000
126 -7.5364 2.00000
127 -7.5183 2.00000
128 -7.4834 2.00000
129 -7.4759 2.00000
130 -7.4534 2.00000
131 -7.4005 2.00000
132 -7.3914 2.00000
133 -7.3365 2.00000
134 -7.3344 2.00000
135 -7.3235 2.00000
136 -7.2407 2.00000
137 -7.1856 2.00000
138 -7.1705 2.00000
139 -6.9682 2.00000
140 -6.8807 2.00000
141 -6.7437 2.00000
142 -6.3420 2.00000
143 -6.0414 2.00000
144 -5.8365 2.00000
145 -5.7317 2.00000
146 -5.6951 2.00000
147 -5.6539 2.00000
148 -5.5823 2.00000
149 -5.5091 2.00000
150 -5.4745 2.00000
151 -5.4327 2.00000
152 -5.4115 2.00000
153 -5.3790 2.00000
154 -5.3421 2.00000
155 -5.3261 2.00000
156 -5.2883 2.00000
157 -5.2764 2.00000
158 -5.2657 2.00000
159 -5.2410 2.00000
160 -5.2373 2.00000
161 -5.2101 2.00000
162 -5.1795 2.00000
163 -5.1440 2.00000
164 -5.1196 2.00000
165 -5.1012 2.00000
166 -5.0958 2.00000
167 -5.0714 2.00000
168 -4.9979 2.00000
169 -4.9866 2.00000
170 -4.9538 2.00000
171 -4.9138 2.00000
172 -4.9068 2.00000
173 -4.8821 2.00000
174 -4.8373 2.00000
175 -4.8248 2.00000
176 -4.8125 2.00000
177 -4.7886 2.00000
178 -4.7558 2.00000
179 -4.7109 2.00000
180 -4.6843 2.00000
181 -4.6729 2.00000
182 -4.6473 2.00000
183 -4.6405 2.00000
184 -4.6146 2.00000
185 -4.5849 2.00000
186 -4.5711 2.00000
187 -4.5554 2.00000
188 -4.5386 2.00000
189 -4.5298 2.00000
190 -4.5168 2.00000
191 -4.4884 2.00000
192 -4.4423 2.00000
193 -4.4274 2.00000
194 -4.4085 2.00000
195 -4.3934 2.00000
196 -4.3791 2.00000
197 -4.3431 2.00000
198 -4.3395 2.00000
199 -4.3203 2.00000
200 -4.2743 2.00000
201 -4.2439 2.00000
202 -4.2099 2.00000
203 -4.1887 2.00000
204 -4.1642 2.00000
205 -4.1404 2.00000
206 -4.1334 2.00000
207 -4.1111 2.00000
208 -4.0828 2.00000
209 -4.0679 2.00000
210 -4.0533 2.00000
211 -4.0367 2.00000
212 -4.0180 2.00000
213 -3.9717 2.00000
214 -3.9361 2.00000
215 -3.8955 2.00000
216 -3.8688 2.00000
217 -3.8612 2.00000
218 -3.8047 2.00000
219 -3.7970 2.00000
220 -3.7731 2.00000
221 -3.7602 2.00000
222 -3.7549 2.00000
223 -3.7359 2.00000
224 -3.6897 2.00000
225 -3.6601 2.00000
226 -3.6421 2.00000
227 -3.6176 2.00000
228 -3.6044 2.00000
229 -3.5988 2.00000
230 -3.5740 2.00000
231 -3.5561 2.00000
232 -3.5477 2.00000
233 -3.5341 2.00000
234 -3.5117 2.00000
235 -3.4711 2.00000
236 -3.4402 2.00000
237 -3.4122 2.00000
238 -3.4009 2.00000
239 -3.3816 2.00000
240 -3.3650 2.00000
241 -3.3586 2.00000
242 -3.3240 2.00000
243 -3.2936 2.00000
244 -3.2797 2.00000
245 -3.2396 2.00000
246 -3.2089 2.00000
247 -3.1767 2.00000
248 -3.1634 2.00000
249 -3.1541 2.00000
250 -3.1457 2.00000
251 -3.1226 2.00000
252 -3.1098 2.00000
253 -3.0776 2.00000
254 -3.0668 2.00000
255 -3.0344 2.00000
256 -3.0041 2.00001
257 -2.9909 2.00001
258 -2.9574 2.00003
259 -2.9549 2.00004
260 -2.9446 2.00005
261 -2.9316 2.00007
262 -2.8890 2.00025
263 -2.8796 2.00033
264 -2.8579 2.00058
265 -2.8482 2.00074
266 -2.8028 2.00217
267 -2.7622 2.00517
268 -2.7373 2.00836
269 -2.7036 2.01508
270 -2.6600 2.02886
271 -2.6589 2.02929
272 -2.5977 2.05630
273 -2.5455 2.07091
274 -2.5384 2.07057
275 -2.5039 2.05409
276 -2.4877 2.03505
277 -2.4542 1.96456
278 -2.4495 1.95096
279 -2.4045 1.76472
280 -2.3901 1.68391
281 2.6707 -0.00000
282 3.1192 0.00000
283 3.6529 0.00000
284 4.0406 0.00000
285 4.3775 0.00000
286 4.4010 0.00000
287 4.5158 0.00000
288 4.5831 0.00000
289 4.6645 0.00000
290 4.8438 0.00000
291 4.9515 0.00000
292 5.0337 0.00000
293 5.1106 0.00000
294 5.2969 0.00000
295 5.3029 0.00000
296 5.3893 0.00000
297 5.4077 0.00000
298 5.4348 0.00000
299 5.5460 0.00000
300 5.5615 0.00000
301 5.5850 0.00000
302 5.6770 0.00000
303 5.7780 0.00000
304 5.8389 0.00000
305 5.8587 0.00000
306 5.9518 0.00000
307 6.0160 0.00000
308 6.0892 0.00000
309 6.1661 0.00000
310 6.2163 0.00000
311 6.2441 0.00000
312 6.2822 0.00000
313 6.3389 0.00000
314 6.3816 0.00000
315 6.4123 0.00000
316 6.4513 0.00000
317 6.4880 0.00000
318 6.5013 0.00000
319 6.5463 0.00000
320 6.5624 0.00000
321 6.6069 0.00000
322 6.6147 0.00000
323 6.6501 0.00000
324 6.6817 0.00000
325 6.7004 0.00000
326 6.7461 0.00000
327 6.7943 0.00000
328 6.8008 0.00000
329 6.8680 0.00000
330 6.8853 0.00000
331 6.9224 0.00000
332 6.9317 0.00000
333 6.9414 0.00000
334 6.9974 0.00000
335 7.0307 0.00000
336 7.0508 0.00000
337 7.0871 0.00000
338 7.1025 0.00000
339 7.1792 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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------------------------ 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 57479.47110 57427.55470-68870.04871 1.85937 307.28158 -143.56080
Hartree 67583.61693 67205.90177-56744.32685 28.74624 300.92782 -35.75294
E(xc) -2611.08324 -2609.35469 -2610.75178 0.78042 -0.16947 -0.32716
Local ************************117725.37314 -6.67619 -611.72483 136.87831
n-local -803.56643 -795.38960 -779.06859 -9.19627 -0.55935 -4.36357
augment 337.07866 331.35479 328.73517 -0.32333 0.35395 3.11388
Kinetic 10559.21264 10467.16964 10424.39918 -6.71225 4.56449 46.64308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8672925 -25.5467497 -42.0912622 8.4779934 0.6741937 2.6307984
in kB -11.4282847 -18.3998328 -30.3158795 6.1062039 0.4855824 1.8948105
external PRESSURE = -20.0479990 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
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length of vectors
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0.149E+02 0.211E+03 -.903E+03 -.213E+02 -.233E+03 0.919E+03 0.620E+01 0.221E+02 -.160E+02 0.294E-03 0.134E-02 0.313E-02
-.146E+02 -.616E+02 0.290E+03 0.181E+02 0.779E+02 -.299E+03 -.338E+01 -.163E+02 0.896E+01 0.222E-03 -.150E-03 -.528E-03
0.756E+02 0.128E+03 -.992E+03 -.877E+02 -.132E+03 0.102E+04 0.121E+02 0.366E+01 -.294E+02 0.132E-02 0.124E-02 0.399E-02
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0.469E+02 0.625E+02 -.183E+03 -.609E+02 -.759E+02 0.167E+03 0.130E+02 0.138E+02 0.174E+02 -.144E-02 0.609E-03 0.212E-02
0.119E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.138E-02 0.568E-03 -.891E-03
0.241E+02 0.154E+02 -.390E+03 -.342E+02 -.921E+01 0.402E+03 0.102E+02 -.617E+01 -.123E+02 -.227E-03 0.740E-04 0.175E-02
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0.542E+02 -.112E+03 -.645E+03 -.722E+02 0.113E+03 0.626E+03 0.177E+02 -.862E+00 0.194E+02 0.240E-03 -.224E-02 0.657E-02
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0.477E+02 -.140E+03 -.819E+03 -.213E+02 0.127E+03 0.814E+03 -.263E+02 0.127E+02 0.470E+01 0.244E-02 -.996E-03 0.515E-02
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0.878E+02 -.152E+03 -.694E+03 -.998E+02 0.176E+03 0.668E+03 0.120E+02 -.235E+02 0.259E+02 -.304E-03 -.209E-03 0.385E-02
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-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.103E-03 -.261E-04 -.251E-03
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-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.285E-03 -.519E-03 -.184E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.127E-03 0.167E-04 -.198E-03
-.298E+02 0.432E+02 -.299E+02 0.351E+02 -.466E+02 0.256E+02 -.534E+01 0.352E+01 0.435E+01 0.278E-03 -.450E-04 0.358E-03
0.460E+02 0.546E+02 -.938E+02 -.517E+02 -.592E+02 0.903E+02 0.573E+01 0.465E+01 0.345E+01 -.182E-03 -.215E-04 0.438E-03
0.500E+02 -.753E+02 -.144E+03 -.552E+02 0.818E+02 0.144E+03 0.522E+01 -.640E+01 0.618E+00 0.959E-05 -.400E-03 0.389E-03
-.254E+02 0.751E+02 -.160E+03 0.278E+02 -.829E+02 0.161E+03 -.239E+01 0.778E+01 -.347E+00 -.922E-04 0.206E-03 0.653E-03
0.286E+02 -.390E+01 -.197E+03 -.329E+02 0.125E+01 0.204E+03 0.431E+01 0.261E+01 -.655E+01 -.101E-03 -.122E-03 0.608E-03
-.798E+02 -.500E+02 -.153E+03 0.865E+02 0.550E+02 0.154E+03 -.660E+01 -.505E+01 -.452E+00 -.222E-02 -.176E-02 -.814E-04
-.122E+02 -.153E+02 -.195E+03 0.149E+02 0.152E+02 0.202E+03 -.279E+01 -.140E-01 -.752E+01 0.531E-03 -.600E-03 -.991E-03
0.486E+02 -.669E+02 -.202E+03 -.510E+02 0.704E+02 0.209E+03 0.233E+01 -.361E+01 -.699E+01 0.502E-03 -.495E-03 0.520E-03
-----------------------------------------------------------------------------------------------
-.952E+02 -.790E+02 0.553E+02 0.156E-12 0.369E-12 0.767E-12 0.952E+02 0.790E+02 -.554E+02 0.472E-02 -.549E-02 0.916E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.035145 0.045286 0.011964
3.59852 1.21201 7.19910 -0.064774 -0.053673 0.023906
2.95588 0.87369 14.27459 -0.018686 0.005170 0.268149
0.93550 3.87752 3.50982 -0.017458 -0.008768 0.087257
0.86725 3.72603 10.84013 -0.169322 0.359213 -0.642745
3.38170 3.61775 5.35951 0.015992 0.014591 0.071392
3.33505 3.40280 12.57534 0.046518 0.176896 0.118549
1.21249 6.15458 8.95201 -0.046467 -0.150130 0.112425
3.65594 6.08705 7.18763 0.016949 0.023580 0.119588
3.09867 5.80173 14.39443 -0.203895 -0.010397 -0.338914
1.06302 8.73520 3.43736 0.015923 -0.008493 0.092496
0.81718 8.54004 10.86348 0.291484 -0.102175 -0.028923
3.46113 8.49872 5.35635 -0.002095 -0.050136 0.095517
3.32963 8.20051 12.62422 -0.183064 -0.098669 -0.052953
6.04509 1.69179 9.06343 0.063486 -0.082044 -0.230290
8.42924 0.96791 7.22369 0.071381 -0.006629 -0.007112
7.90243 1.20716 14.46666 -0.163938 -0.043390 -0.058334
5.77098 3.59982 3.48316 0.012223 0.023175 0.074303
5.80366 4.14238 10.80307 -0.200920 0.884625 -0.287561
8.20936 3.39079 5.37960 0.033848 -0.001111 0.098916
8.12441 3.44651 12.55820 -0.066913 0.029916 0.042900
6.11699 6.61877 9.02632 -0.054241 -0.068648 0.113779
8.49158 5.89577 7.15046 -0.005715 0.034896 0.092385
7.90581 6.41309 15.31710 0.278584 0.142213 -0.161434
5.84218 8.47711 3.46119 -0.000192 0.012746 0.083366
5.70641 9.01642 10.85556 0.354035 -0.674602 0.462710
8.30775 8.28976 5.30811 0.003418 -0.012962 0.120994
8.14570 8.34320 12.77446 -0.087330 -0.211780 0.132127
9.38507 3.77696 15.24504 0.031322 0.222695 0.039210
5.25609 2.20378 15.28372 0.004221 -0.195482 -0.122110
5.78576 4.91860 16.84853 0.071366 -0.042451 -0.082141
0.65333 0.17188 2.42458 -0.010068 -0.011631 -0.032807
0.74994 0.30361 10.27605 -0.112577 0.006563 -0.064585
2.89341 2.36961 6.29161 -0.003658 0.039384 -0.018853
2.95672 1.84219 12.95497 -0.045756 -0.118549 -0.113264
1.46045 2.64167 2.52413 0.008869 0.007572 -0.042435
1.47769 2.71859 9.72552 -0.026312 -0.104365 -0.036255
4.03057 4.79419 6.27937 0.009359 -0.111595 -0.061867
3.45310 4.29638 13.93612 -0.050856 -0.089940 -0.070713
4.48867 3.03385 4.31613 0.056038 -0.022616 -0.049561
4.32554 3.67707 11.26406 -0.468274 -0.673163 1.191008
2.12600 4.26732 4.55778 -0.073925 0.018992 -0.053191
1.88912 3.96649 12.04239 -0.034010 -0.059247 -0.023529
2.56083 0.70821 8.35057 0.037129 -0.000840 -0.023079
1.46812 0.71237 14.93428 0.053795 -0.012171 -0.095822
0.09234 1.43359 7.87808 -0.020863 0.025319 -0.033052
8.73592 2.25303 15.42503 0.049080 -0.014182 0.026806
0.45069 5.09392 2.57366 0.006780 -0.002530 -0.018774
0.64666 5.15975 10.10701 -0.252026 0.125941 -0.361980
2.96019 7.25541 6.28748 -0.024461 0.084716 -0.070430
3.65290 6.71527 13.15864 -0.072629 0.010804 -0.078478
1.57142 7.45479 2.50207 0.002967 -0.012668 -0.034112
1.35941 7.60751 9.65855 -0.036680 0.097847 0.046515
4.06550 9.69238 6.28906 0.017548 -0.062018 -0.041124
3.64569 9.21048 13.85762 0.002542 0.054728 0.036815
4.59993 7.91068 4.35144 0.058403 0.007906 -0.045222
4.24174 8.50351 11.33393 0.362682 0.217817 -0.443799
2.23129 9.13437 4.50555 -0.069773 0.022254 -0.054660
1.77521 8.43624 12.17830 0.085760 0.061759 0.033099
2.65578 5.64968 8.40041 0.026403 0.019983 -0.057612
0.23574 6.28246 7.66394 0.004110 0.045722 -0.060001
8.97731 5.25174 15.90645 0.038454 0.097966 -0.043646
5.39286 9.64919 2.45196 0.025623 -0.018629 -0.028140
5.56414 0.80571 10.34677 0.074776 -0.045896 0.254139
7.92117 1.92295 6.01240 -0.025141 0.063308 -0.026094
7.61622 1.95909 13.03053 0.018657 -0.033248 0.075815
6.29447 2.33133 2.54012 -0.008574 -0.006182 -0.032286
6.37552 3.18754 9.61375 0.062799 -0.056481 0.197160
8.52188 4.35878 6.64657 -0.009140 -0.109917 -0.089282
8.94758 4.18271 13.72681 -0.002410 -0.006610 0.033505
9.45771 3.23266 4.35854 0.092042 -0.016898 -0.077886
9.17844 3.20512 11.41567 1.185329 -0.332169 -1.834633
6.93539 3.97313 4.56129 -0.069307 0.019727 -0.051223
6.83812 4.25934 12.05417 0.036898 0.004350 0.015222
7.34988 0.97375 8.43341 -0.099930 0.028977 0.069305
6.48912 1.05581 15.30433 -0.130978 0.063921 -0.022446
4.90850 1.83569 7.92020 0.041553 0.015697 0.057431
3.82642 1.46357 15.53942 -0.005661 0.042020 -0.187706
5.35614 4.78866 2.48025 0.012418 0.009914 -0.046569
5.68422 5.66589 10.26642 -0.198379 0.030345 -0.322630
8.00619 6.80270 5.89388 -0.017569 0.077015 -0.069542
8.04352 6.99528 13.74897 -0.010291 0.076577 0.148377
6.33458 7.19421 2.52223 0.011554 0.002792 -0.030452
6.27448 8.11851 9.63065 -0.021568 0.120416 -0.060880
8.62408 9.22829 6.60010 0.003660 -0.070689 -0.059342
8.58776 9.53350 13.93049 -0.022714 0.104603 0.033200
9.55504 8.15649 4.28762 0.093729 -0.006071 -0.073745
9.08290 8.09782 11.38952 -0.945188 0.288088 1.991284
7.03777 8.88650 4.49301 -0.086380 0.050138 -0.076209
6.70837 8.84206 12.16558 0.058902 0.028833 0.051364
7.51958 6.08489 8.43223 -0.002852 -0.014264 -0.028419
6.45831 5.71698 15.55640 -0.187290 -0.086973 0.110320
5.02470 6.66391 7.83341 -0.033252 0.016093 -0.081886
3.94955 5.93632 15.76727 0.101426 0.122226 0.447660
5.33534 3.42058 16.33403 0.134086 0.115834 0.132076
5.27502 2.69412 13.69822 0.004244 -0.073483 0.150780
8.12092 7.63607 16.39782 0.093195 -0.048385 -0.047410
1.16856 3.58017 15.76038 -0.003337 0.061263 -0.010152
1.57336 6.32330 14.64891 -0.030868 0.073024 -0.147419
7.00206 4.53336 17.93694 0.069058 -0.008647 -0.065219
4.75766 5.71243 17.91570 0.359978 -0.150164 0.532283
0.96103 1.11568 2.52083 -0.000852 -0.003651 0.005202
1.90207 2.92574 1.70741 0.006462 -0.012079 0.018598
0.89076 5.98822 2.57460 -0.001014 -0.008532 0.010639
2.00258 7.70348 1.66802 0.000645 -0.009903 0.034405
5.72800 0.84158 2.53904 0.001292 -0.013138 -0.012498
6.67070 2.59686 1.68494 0.001155 -0.006012 0.023002
5.73064 5.71084 2.54542 0.005634 -0.006533 0.007956
6.72419 7.44694 1.66909 0.007692 -0.013318 0.030445
5.96667 2.23198 13.16855 -0.054637 0.061798 0.054068
0.79423 0.15521 14.49733 -0.023161 -0.001177 0.017887
7.49652 8.37428 16.29874 0.025218 0.086347 0.068329
1.43476 2.63797 15.78819 0.029697 -0.010901 0.007283
1.08727 5.99974 15.42679 -0.046074 -0.043857 0.071553
7.75763 5.14207 17.97279 0.105092 -0.022779 -0.038785
5.11944 5.70249 18.82860 -0.097714 -0.083919 -0.438306
3.64268 6.37952 16.58244 -0.037184 -0.046017 -0.244938
-----------------------------------------------------------------------------------
total drift: 0.043298 -0.000192 0.040234
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3481197965 eV
energy without entropy= -846.4928554275 energy(sigma->0) = -846.39636501
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.607 0.933 0.478 2.017
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.999 0.515 2.145
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.527 2.152
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.472 2.039
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.932 0.457 2.008
25 0.629 0.983 0.501 2.112
26 0.616 0.968 0.504 2.087
27 0.617 0.981 0.519 2.116
28 0.598 0.882 0.424 1.904
29 0.623 0.958 0.477 2.058
30 0.622 0.961 0.483 2.066
31 0.608 0.913 0.446 1.967
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.005 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.239 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.240 2.967 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.237 2.965 0.006 4.208
48 1.239 2.972 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.993 0.006 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.952 0.006 4.197
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.950 0.006 4.196
77 1.231 3.006 0.005 4.241
78 1.243 2.968 0.007 4.219
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.956 0.004 4.189
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.954 0.006 4.198
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.216
91 1.231 3.009 0.005 4.245
92 1.239 2.976 0.006 4.221
93 1.230 3.008 0.005 4.243
94 1.239 2.994 0.009 4.242
95 1.227 2.998 0.004 4.229
96 1.246 2.974 0.010 4.231
97 1.245 2.951 0.011 4.207
98 1.246 2.957 0.011 4.214
99 1.242 2.967 0.010 4.219
100 1.246 2.944 0.011 4.200
101 1.248 2.938 0.011 4.197
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 0.148 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 0.151 0.006 0.000 0.157
115 0.154 0.006 0.000 0.160
116 0.151 0.005 0.000 0.157
117 0.147 0.006 0.000 0.154
--------------------------------------------------
tot 108.12 239.27 16.09 363.47
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1069.232
User time (sec): 851.940
System time (sec): 217.292
Elapsed time (sec): 1069.796
Maximum memory used (kb): 948776.
Average memory used (kb): N/A
Minor page faults: 321611
Major page faults: 0
Voluntary context switches: 25259