./iterations/neb0_image07_iter21_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 02:25:39
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 0.089 0.609- 55 1.62 45 1.63 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 0.343 0.351 0.538- 43 1.64 39 1.65 35 1.66 41 1.69
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 0.320 0.598 0.616- 39 1.61 51 1.62 99 1.62 94 1.66
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 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.839 0.539- 51 1.61 57 1.62 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 0.813 0.122 0.617- 66 1.64 47 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 0.353 0.536- 72 1.58 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 0.812 0.655 0.652- 92 1.65 97 1.66 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 0.837 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.543 0.221 0.652- 95 1.63 78 1.64 96 1.66 76 1.70
31 0.588 0.510 0.720- 100 1.65 101 1.66 95 1.69 92 1.71
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 0.304 0.188 0.553- 3 1.64 7 1.66
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 0.357 0.443 0.597- 10 1.61 7 1.65
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.69
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.195 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 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.046 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 0.376 0.688 0.563- 14 1.61 10 1.62
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 0.944 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 1.62 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 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 0.928 0.541 0.678- 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 0.783 0.200 0.556- 21 1.64 17 1.64
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 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.514- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.651- 17 1.65 30 1.70
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.64 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 0.830 0.718 0.586- 28 1.65 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 0.886 0.979 0.594- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.68
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.578 0.660- 24 1.65 31 1.71
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.618 0.678- 117 0.99 10 1.66
95 0.557 0.349 0.697- 30 1.63 31 1.69
96 0.542 0.272 0.585- 110 0.99 30 1.66
97 0.831 0.781 0.699- 112 0.97 24 1.66
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.163 0.648 0.625- 114 0.97 10 1.62
100 0.712 0.466 0.764- 115 0.96 31 1.65
101 0.493 0.592 0.767- 116 0.97 31 1.66
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 0.614 0.230 0.561- 96 0.99
111 0.081 0.016 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.114 0.615 0.658- 99 0.97
115 0.794 0.520 0.768- 100 0.96
116 0.520 0.587 0.807- 101 0.97
117 0.372 0.667 0.712- 94 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.303342950 0.088744000 0.608934050
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342774760 0.350502940 0.538122390
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.320119750 0.597734160 0.615920350
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341941970 0.839457860 0.539118970
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813190340 0.121994860 0.616804080
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833764800 0.353436300 0.536186150
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.811734320 0.654791600 0.652303110
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836996290 0.856225650 0.545073880
0.964296720 0.387850570 0.650786120
0.543343110 0.221009480 0.652487970
0.588083940 0.509883730 0.719696450
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.304104690 0.188191710 0.552591360
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356520190 0.442890870 0.596627560
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194562340 0.406740900 0.514077820
0.262802610 0.072679470 0.356440280
0.150927730 0.072859920 0.637231780
0.009476160 0.147120430 0.336272340
0.896387120 0.231005100 0.658053720
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.376428740 0.688310330 0.562762080
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373823720 0.943572770 0.591706450
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.183067440 0.865848940 0.519626080
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.927856360 0.541495900 0.678373360
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782957400 0.200131550 0.555904840
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918374530 0.429210750 0.586025890
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701925220 0.436587440 0.514404400
0.754273190 0.099930330 0.359976310
0.667312220 0.097620790 0.651277370
0.503729170 0.188385610 0.338070050
0.393971590 0.147902150 0.662724070
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.830384900 0.718131830 0.586081560
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885944350 0.978627710 0.593508440
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689328610 0.907782040 0.519151250
0.771688900 0.624455430 0.359925960
0.661526010 0.577799520 0.659717320
0.515654500 0.683876040 0.334365410
0.401126660 0.617546910 0.677574610
0.557051590 0.348680320 0.696862960
0.542372360 0.272087890 0.584673620
0.830718110 0.780718190 0.699092590
0.121158260 0.365657240 0.672659670
0.162627280 0.647619190 0.624606990
0.712439460 0.466362720 0.764048940
0.493143320 0.592414520 0.767357650
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
0.614460850 0.229573180 0.561092400
0.081345510 0.015880940 0.618807980
0.768682810 0.858488940 0.695102250
0.147662900 0.268614540 0.673998800
0.113562590 0.615063670 0.658123980
0.794208030 0.519811260 0.768405710
0.520142080 0.587007510 0.807222190
0.371802610 0.667148540 0.712162940
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
0.30334295 0.08874400 0.60893405
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34277476 0.35050294 0.53812239
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32011975 0.59773416 0.61592035
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34194197 0.83945786 0.53911897
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81319034 0.12199486 0.61680408
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83376480 0.35343630 0.53618615
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81173432 0.65479160 0.65230311
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83699629 0.85622565 0.54507388
0.96429672 0.38785057 0.65078612
0.54334311 0.22100948 0.65248797
0.58808394 0.50988373 0.71969645
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30410469 0.18819171 0.55259136
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35652019 0.44289087 0.59662756
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19456234 0.40674090 0.51407782
0.26280261 0.07267947 0.35644028
0.15092773 0.07285992 0.63723178
0.00947616 0.14712043 0.33627234
0.89638712 0.23100510 0.65805372
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37642874 0.68831033 0.56276208
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37382372 0.94357277 0.59170645
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18306744 0.86584894 0.51962608
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92785636 0.54149590 0.67837336
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78295740 0.20013155 0.55590484
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91837453 0.42921075 0.58602589
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70192522 0.43658744 0.51440440
0.75427319 0.09993033 0.35997631
0.66731222 0.09762079 0.65127737
0.50372917 0.18838561 0.33807005
0.39397159 0.14790215 0.66272407
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.83038490 0.71813183 0.58608156
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88594435 0.97862771 0.59350844
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68932861 0.90778204 0.51915125
0.77168890 0.62445543 0.35992596
0.66152601 0.57779952 0.65971732
0.51565450 0.68387604 0.33436541
0.40112666 0.61754691 0.67757461
0.55705159 0.34868032 0.69686296
0.54237236 0.27208789 0.58467362
0.83071811 0.78071819 0.69909259
0.12115826 0.36565724 0.67265967
0.16262728 0.64761919 0.62460699
0.71243946 0.46636272 0.76404894
0.49314332 0.59241452 0.76735765
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
0.61446085 0.22957318 0.56109240
0.08134551 0.01588094 0.61880798
0.76868281 0.85848894 0.69510225
0.14766290 0.26861454 0.67399880
0.11356259 0.61506367 0.65812398
0.79420803 0.51981126 0.76840571
0.52014208 0.58700751 0.80722219
0.37180261 0.66714854 0.71216294
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95587077 0.86474993 14.26591206
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.34010695 3.41541281 12.60695915
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.11934928 5.82451293 14.42958487
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.33199198 8.17994601 12.63030671
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92398689 1.18875695 14.45028861
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12447102 3.44399641 12.56159754
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.90979897 6.38049888 15.28194852
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15595969 8.34333673 12.76981644
9.39641581 3.77934007 15.24640897
5.29450913 2.15358710 15.28627937
5.73047810 4.96847023 16.86081813
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96329341 1.83380024 12.94593355
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47404682 4.31567036 13.97759955
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89587770 3.96341349 12.04365066
2.56083273 0.70821201 8.35056882
1.47068810 0.70997038 14.92886223
0.09233874 1.43358855 7.87808077
8.73468294 2.25098762 15.41667197
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66804210 6.70711611 13.18420993
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64265795 9.19447501 13.86230936
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78386772 8.43710914 12.17363352
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.04132929 5.27650933 15.89271400
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62938745 1.95014587 13.02356070
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94893530 4.18236690 13.72922702
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83978396 4.25424772 12.05130167
7.34987933 0.97375311 8.43340980
6.50250381 0.95124822 15.25791782
4.90849823 1.83568967 7.92019695
3.83898524 1.44120588 15.52608744
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.09153619 6.99770635 13.73053124
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63292525 9.53606157 13.90452581
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71703856 8.84571869 12.16250936
7.51958358 6.08489354 8.43223021
6.44612113 5.63026342 15.45564626
5.02470246 6.66390697 7.83340583
3.90870654 6.01757471 15.87400114
5.42808895 3.39765262 16.32588243
5.28504983 2.65131147 13.69754647
8.09478309 7.60756787 16.37811749
1.18060486 3.56308116 15.75885550
1.58469226 6.31060863 14.63309269
6.94223808 4.54438758 17.89989407
4.80534632 5.77267666 17.97740947
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
5.98750315 2.23703453 13.14509320
0.79265668 0.15474896 14.49723534
7.49029128 8.36539095 16.28463308
1.43887455 2.61746603 15.79022821
1.10659022 5.99337722 15.41831800
7.73901719 5.06520726 18.00196308
5.06843087 5.71998902 18.91134316
3.62296361 6.50090886 16.68432547
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1358 (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) : 0.4233082E+04 (-0.2385675E+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 = 46026.83874866
-Hartree energ DENC = -76142.28543607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65190201
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00304786
eigenvalues EBANDS = -1924.17993305
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.08215010 eV
energy without entropy = 4233.08519796 energy(sigma->0) = 4233.08316605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4658296E+04 (-0.4560758E+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 = 46026.83874866
-Hartree energ DENC = -76142.28543607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65190201
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01669703
eigenvalues EBANDS = -6582.49608797
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.21425994 eV
energy without entropy = -425.23095697 energy(sigma->0) = -425.21982562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5169334E+03 (-0.5146581E+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 = 46026.83874866
-Hartree energ DENC = -76142.28543607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65190201
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06912344
eigenvalues EBANDS = -7099.48192223
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.14766778 eV
energy without entropy = -942.21679123 energy(sigma->0) = -942.17070893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1242072E+02 (-0.1237363E+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 = 46026.83874866
-Hartree energ DENC = -76142.28543607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65190201
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07324829
eigenvalues EBANDS = -7111.90676599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.56838669 eV
energy without entropy = -954.64163499 energy(sigma->0) = -954.59280279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4044070E+00 (-0.4038436E+00)
number of electron 560.0000415 magnetization
augmentation part 51.8865336 magnetization
Broyden mixing:
rms(total) = 0.80990E+01 rms(broyden)= 0.80934E+01
rms(prec ) = 0.84119E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -76142.28543607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65190201
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07242132
eigenvalues EBANDS = -7112.31034602
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.97279370 eV
energy without entropy = -955.04521501 energy(sigma->0) = -954.99693414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080219E+03 (-0.4706516E+02)
number of electron 560.0000354 magnetization
augmentation part 42.2393813 magnetization
Broyden mixing:
rms(total) = 0.37471E+01 rms(broyden)= 0.37448E+01
rms(prec ) = 0.37809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
1.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -77466.10939143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.41386075
PAW double counting = 45756.12690241 -45359.44627686
entropy T*S EENTRO = 0.11406725
eigenvalues EBANDS = -5740.60593644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95085467 eV
energy without entropy = -847.06492192 energy(sigma->0) = -846.98887709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.4972050E+00 (-0.1469647E+01)
number of electron 560.0000354 magnetization
augmentation part 41.5548405 magnetization
Broyden mixing:
rms(total) = 0.14607E+01 rms(broyden)= 0.14604E+01
rms(prec ) = 0.14898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.2753 1.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -77684.69486378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.42398430
PAW double counting = 65144.98718039 -64747.96570408
entropy T*S EENTRO = 0.07676595
eigenvalues EBANDS = -5532.83693209
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45364967 eV
energy without entropy = -846.53041561 energy(sigma->0) = -846.47923831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3379216E+00 (-0.1159643E+00)
number of electron 560.0000354 magnetization
augmentation part 41.7658645 magnetization
Broyden mixing:
rms(total) = 0.60834E+00 rms(broyden)= 0.60824E+00
rms(prec ) = 0.62875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
1.0760 1.0760 2.3929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -77795.43136913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.36593823
PAW double counting = 75066.00432354 -74668.99260163
entropy T*S EENTRO = 0.08606729
eigenvalues EBANDS = -5425.70400599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11572804 eV
energy without entropy = -846.20179533 energy(sigma->0) = -846.14441713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.7630620E-01 (-0.7715402E-01)
number of electron 560.0000354 magnetization
augmentation part 41.7128706 magnetization
Broyden mixing:
rms(total) = 0.12018E+00 rms(broyden)= 0.12007E+00
rms(prec ) = 0.13416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3930
2.4944 1.1141 1.1141 0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -77924.48626491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.76422126
PAW double counting = 82265.77721224 -81869.29183177
entropy T*S EENTRO = 0.02021608
eigenvalues EBANDS = -5301.37889439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03942184 eV
energy without entropy = -846.05963792 energy(sigma->0) = -846.04616053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1296612E-01 (-0.1812177E-01)
number of electron 560.0000354 magnetization
augmentation part 41.6692339 magnetization
Broyden mixing:
rms(total) = 0.96114E-01 rms(broyden)= 0.96070E-01
rms(prec ) = 0.10763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
2.5435 1.2780 1.0704 0.9594 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -77954.45662598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.65357036
PAW double counting = 82588.37839316 -82191.92898118
entropy T*S EENTRO = 0.02634145
eigenvalues EBANDS = -5272.25507319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02645572 eV
energy without entropy = -846.05279717 energy(sigma->0) = -846.03523620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.1278926E-01 (-0.6847182E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6745128 magnetization
Broyden mixing:
rms(total) = 0.83745E-01 rms(broyden)= 0.83385E-01
rms(prec ) = 0.96587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
2.5307 1.6836 0.9370 0.9370 0.8515 0.6332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -77974.22702812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86411523
PAW double counting = 82352.13226650 -81955.59992990
entropy T*S EENTRO = 0.04415987
eigenvalues EBANDS = -5252.78316968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01366646 eV
energy without entropy = -846.05782633 energy(sigma->0) = -846.02838642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.5808559E-02 (-0.1901904E-02)
number of electron 560.0000355 magnetization
augmentation part 41.6693644 magnetization
Broyden mixing:
rms(total) = 0.55564E-01 rms(broyden)= 0.54962E-01
rms(prec ) = 0.68103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2187
2.5645 1.6985 1.0145 1.0145 1.0173 0.8998 0.3218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -77982.12612180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.98130427
PAW double counting = 82142.92841705 -81746.36349743
entropy T*S EENTRO = 0.04014420
eigenvalues EBANDS = -5245.02402384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00785790 eV
energy without entropy = -846.04800210 energy(sigma->0) = -846.02123930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.7539547E-02 (-0.4584363E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6693710 magnetization
Broyden mixing:
rms(total) = 0.33027E-01 rms(broyden)= 0.32958E-01
rms(prec ) = 0.46081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
2.5852 1.7178 1.7178 1.1127 1.1127 0.7929 0.7929 0.3314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -77992.41193611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06243062
PAW double counting = 82069.56797342 -81672.97986653
entropy T*S EENTRO = 0.05314021
eigenvalues EBANDS = -5234.84797960
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00031835 eV
energy without entropy = -846.05345856 energy(sigma->0) = -846.01803176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4515
total energy-change (2. order) : 0.1001804E-01 (-0.1124231E-02)
number of electron 560.0000351 magnetization
augmentation part 41.6712831 magnetization
Broyden mixing:
rms(total) = 0.11713E+00 rms(broyden)= 0.11641E+00
rms(prec ) = 0.13567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
2.5977 1.7972 1.7972 1.1004 1.1004 0.7905 0.7905 0.2574 0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78007.08618190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11681216
PAW double counting = 81942.33882042 -81545.70782111
entropy T*S EENTRO = 0.11412951
eigenvalues EBANDS = -5220.32197904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99030032 eV
energy without entropy = -846.10442983 energy(sigma->0) = -846.02834349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1022069E-01 (-0.1162260E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6713707 magnetization
Broyden mixing:
rms(total) = 0.96496E-01 rms(broyden)= 0.96472E-01
rms(prec ) = 0.11017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
2.5485 2.1859 1.2057 1.2057 1.0179 0.9246 0.9246 0.3663 0.4270 0.4270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78008.35281972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12639221
PAW double counting = 81942.23048597 -81545.59445540
entropy T*S EENTRO = 0.11729978
eigenvalues EBANDS = -5219.06290212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98007963 eV
energy without entropy = -846.09737941 energy(sigma->0) = -846.01917956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) :-0.8919332E-02 (-0.1344111E-02)
number of electron 560.0000351 magnetization
augmentation part 41.6689485 magnetization
Broyden mixing:
rms(total) = 0.11809E+00 rms(broyden)= 0.11801E+00
rms(prec ) = 0.13933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0872
2.5647 2.3071 1.1925 1.1925 1.0200 0.9403 0.9403 0.5856 0.5856 0.3151
0.3151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78013.90658738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16272645
PAW double counting = 81866.65510398 -81470.01135516
entropy T*S EENTRO = 0.11201704
eigenvalues EBANDS = -5213.55682354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98899896 eV
energy without entropy = -846.10101601 energy(sigma->0) = -846.02633798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) : 0.6471183E-02 (-0.5035359E-03)
number of electron 560.0000351 magnetization
augmentation part 41.6690030 magnetization
Broyden mixing:
rms(total) = 0.10252E+00 rms(broyden)= 0.10251E+00
rms(prec ) = 0.12219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1047
2.5230 1.8088 1.8088 1.0027 1.0027 1.1137 1.1137 0.8003 0.8003 0.3896
0.4463 0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78018.41377633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18293856
PAW double counting = 81854.66539424 -81458.01100312
entropy T*S EENTRO = 0.11609335
eigenvalues EBANDS = -5209.07809413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98252778 eV
energy without entropy = -846.09862113 energy(sigma->0) = -846.02122556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) : 0.7966268E-02 (-0.8647775E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6687585 magnetization
Broyden mixing:
rms(total) = 0.55683E-01 rms(broyden)= 0.55379E-01
rms(prec ) = 0.65108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0637
2.5280 2.0204 1.3799 1.3799 1.0044 1.0044 0.9492 0.9492 0.9110 0.4631
0.4631 0.3878 0.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78027.48476220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21027916
PAW double counting = 81879.83604806 -81483.17427830
entropy T*S EENTRO = 0.12139696
eigenvalues EBANDS = -5200.03916483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97456151 eV
energy without entropy = -846.09595847 energy(sigma->0) = -846.01502716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.1395233E-03 (-0.7510970E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6685461 magnetization
Broyden mixing:
rms(total) = 0.37048E-01 rms(broyden)= 0.36800E-01
rms(prec ) = 0.42461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0260
2.5172 2.0905 1.4200 1.4200 1.0246 1.0246 0.9086 0.9086 0.7192 0.5254
0.5254 0.3990 0.4402 0.4402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78029.68169042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22481227
PAW double counting = 81876.91496114 -81480.25212760
entropy T*S EENTRO = 0.12220390
eigenvalues EBANDS = -5197.85877997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97470103 eV
energy without entropy = -846.09690493 energy(sigma->0) = -846.01543567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.2341129E-03 (-0.3243465E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6673338 magnetization
Broyden mixing:
rms(total) = 0.27639E-01 rms(broyden)= 0.27527E-01
rms(prec ) = 0.31589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0936
2.4798 2.3129 1.6598 1.6598 0.9892 0.9892 1.0557 1.0557 0.8562 0.8562
0.4917 0.4917 0.6014 0.4898 0.4143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78030.92399760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23352687
PAW double counting = 81875.59739265 -81478.93481180
entropy T*S EENTRO = 0.12330150
eigenvalues EBANDS = -5196.62626642
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97493515 eV
energy without entropy = -846.09823664 energy(sigma->0) = -846.01603564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) :-0.2332841E-02 (-0.5519615E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6687693 magnetization
Broyden mixing:
rms(total) = 0.55428E-01 rms(broyden)= 0.55289E-01
rms(prec ) = 0.63308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1010
2.5017 2.5017 1.8474 1.8474 1.0716 1.0716 1.0632 1.0632 0.9070 0.9070
0.4924 0.4924 0.5236 0.5236 0.4012 0.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78034.34962180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24518158
PAW double counting = 81872.96687661 -81476.29682493
entropy T*S EENTRO = 0.12302403
eigenvalues EBANDS = -5193.22182313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97726799 eV
energy without entropy = -846.10029202 energy(sigma->0) = -846.01827600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4020
total energy-change (2. order) :-0.2296347E-02 (-0.1104328E-02)
number of electron 560.0000354 magnetization
augmentation part 41.6688257 magnetization
Broyden mixing:
rms(total) = 0.42308E-01 rms(broyden)= 0.41907E-01
rms(prec ) = 0.52261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0951
3.0137 2.5323 1.3003 1.3003 1.4655 1.4655 1.1775 1.1775 1.0407 0.4831
0.4831 0.6458 0.6458 0.5658 0.5658 0.3770 0.3770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78041.38016496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26856797
PAW double counting = 81878.13212265 -81481.45883908
entropy T*S EENTRO = 0.12932759
eigenvalues EBANDS = -5186.22649816
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97956433 eV
energy without entropy = -846.10889193 energy(sigma->0) = -846.02267353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.8282528E-03 (-0.3948916E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6680951 magnetization
Broyden mixing:
rms(total) = 0.27546E-01 rms(broyden)= 0.27497E-01
rms(prec ) = 0.33576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0702
3.0956 2.5175 1.5228 1.5228 1.2922 1.2922 1.1692 1.1692 1.0009 0.7360
0.7360 0.4842 0.4842 0.5413 0.5413 0.4660 0.4173 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78042.80537683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28019343
PAW double counting = 81860.46366800 -81463.78867996
entropy T*S EENTRO = 0.12738290
eigenvalues EBANDS = -5184.81184327
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97873608 eV
energy without entropy = -846.10611898 energy(sigma->0) = -846.02119705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3732
total energy-change (2. order) : 0.3376694E-03 (-0.2490932E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6678847 magnetization
Broyden mixing:
rms(total) = 0.11374E-01 rms(broyden)= 0.11131E-01
rms(prec ) = 0.13198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0772
3.2647 2.5515 1.7993 1.7993 1.1518 1.1518 1.1213 1.1213 0.9754 0.6756
0.6756 0.6415 0.6415 0.4868 0.4868 0.5963 0.5963 0.3927 0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78044.07788873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28347969
PAW double counting = 81857.45573202 -81460.78134395
entropy T*S EENTRO = 0.12705116
eigenvalues EBANDS = -5183.54134824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97839841 eV
energy without entropy = -846.10544957 energy(sigma->0) = -846.02074880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3822
total energy-change (2. order) :-0.2858181E-02 (-0.3513756E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6677405 magnetization
Broyden mixing:
rms(total) = 0.30571E-01 rms(broyden)= 0.30476E-01
rms(prec ) = 0.37443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1275
3.6761 2.5403 1.9712 1.9712 1.2015 1.2015 1.1494 1.1494 0.9954 0.9954
0.9798 0.7108 0.7108 0.4843 0.4843 0.6115 0.4917 0.4917 0.3912 0.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78047.81956032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29278469
PAW double counting = 81866.13180319 -81469.46037840
entropy T*S EENTRO = 0.13074326
eigenvalues EBANDS = -5179.81256867
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98125659 eV
energy without entropy = -846.11199985 energy(sigma->0) = -846.02483768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.8324040E-03 (-0.1778933E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6673912 magnetization
Broyden mixing:
rms(total) = 0.29919E-01 rms(broyden)= 0.29899E-01
rms(prec ) = 0.36056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1278
3.9286 2.5256 2.0148 2.0148 1.2245 1.2245 1.1979 1.1979 1.0322 1.0322
0.9128 0.7456 0.7456 0.4843 0.4843 0.5822 0.5822 0.5111 0.5111 0.3934
0.3382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78050.89013466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29849447
PAW double counting = 81870.36461020 -81473.69643941
entropy T*S EENTRO = 0.13238484
eigenvalues EBANDS = -5176.74692409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98208900 eV
energy without entropy = -846.11447384 energy(sigma->0) = -846.02621728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) :-0.1342275E-03 (-0.1145324E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6675749 magnetization
Broyden mixing:
rms(total) = 0.14118E-01 rms(broyden)= 0.14028E-01
rms(prec ) = 0.16716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1472
4.5057 2.5451 1.7888 1.7888 1.7881 1.2229 1.2229 0.9963 0.9963 1.0010
1.0010 0.8397 0.8397 0.7085 0.7085 0.4837 0.4837 0.5184 0.5184 0.5494
0.3930 0.3388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78052.26019418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29729759
PAW double counting = 81877.53888946 -81480.87216621
entropy T*S EENTRO = 0.13171744
eigenvalues EBANDS = -5175.37368698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98222322 eV
energy without entropy = -846.11394067 energy(sigma->0) = -846.02612904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) :-0.7479374E-03 (-0.8624909E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6676234 magnetization
Broyden mixing:
rms(total) = 0.92901E-02 rms(broyden)= 0.92544E-02
rms(prec ) = 0.11456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1579
4.9821 2.5914 2.1677 1.6059 1.6059 1.2282 1.2282 1.0477 1.0477 1.0457
0.9406 0.9406 0.8732 0.6738 0.6738 0.4837 0.4837 0.6211 0.6211 0.5186
0.5186 0.3925 0.3393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78053.26066961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29884701
PAW double counting = 81882.68704308 -81486.02063703
entropy T*S EENTRO = 0.13149016
eigenvalues EBANDS = -5174.37496442
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98297116 eV
energy without entropy = -846.11446133 energy(sigma->0) = -846.02680122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2748878E-03 (-0.2211806E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6676161 magnetization
Broyden mixing:
rms(total) = 0.36894E-02 rms(broyden)= 0.36105E-02
rms(prec ) = 0.42735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
6.0806 2.7395 2.4382 1.7775 1.7775 1.2105 1.2105 1.0780 1.0780 1.0191
1.0191 0.9427 0.8307 0.8307 0.6885 0.6885 0.4837 0.4837 0.5098 0.5098
0.5878 0.5411 0.3929 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78053.91001730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29837980
PAW double counting = 81885.00734939 -81488.34140547
entropy T*S EENTRO = 0.13158796
eigenvalues EBANDS = -5173.72506009
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98324605 eV
energy without entropy = -846.11483401 energy(sigma->0) = -846.02710870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.4844303E-03 (-0.1134948E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6674387 magnetization
Broyden mixing:
rms(total) = 0.26245E-02 rms(broyden)= 0.26138E-02
rms(prec ) = 0.35314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2508
6.5311 2.7913 2.4675 1.9417 1.9417 1.2075 1.2075 1.1572 1.1572 1.0613
1.0613 1.0014 0.8592 0.8592 0.6982 0.6982 0.4838 0.4838 0.6882 0.6882
0.5131 0.5131 0.5276 0.3929 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78054.97568692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29841093
PAW double counting = 81891.03990420 -81494.37514949
entropy T*S EENTRO = 0.13232317
eigenvalues EBANDS = -5172.65945203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98373048 eV
energy without entropy = -846.11605365 energy(sigma->0) = -846.02783820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.1722852E-03 (-0.4418302E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6673273 magnetization
Broyden mixing:
rms(total) = 0.11516E-02 rms(broyden)= 0.11176E-02
rms(prec ) = 0.14241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
7.1510 2.8704 2.5328 1.8920 1.8920 1.2079 1.2079 1.6855 1.0448 1.0448
1.0711 1.0711 1.0330 0.8560 0.8560 0.6957 0.6957 0.4838 0.4838 0.7120
0.7120 0.5124 0.5124 0.5263 0.3929 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78055.18508631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29883286
PAW double counting = 81890.22705048 -81493.56255986
entropy T*S EENTRO = 0.13256786
eigenvalues EBANDS = -5172.45062745
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98390276 eV
energy without entropy = -846.11647063 energy(sigma->0) = -846.02809205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.1446340E-03 (-0.3169806E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6672933 magnetization
Broyden mixing:
rms(total) = 0.17012E-02 rms(broyden)= 0.16826E-02
rms(prec ) = 0.19762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
7.5656 2.7257 2.3433 2.3433 1.8885 1.8885 1.2069 1.2069 1.1257 1.1257
1.0175 0.8817 0.8817 0.9259 0.9259 0.8544 0.8544 0.7130 0.7130 0.4838
0.4838 0.6671 0.5120 0.5120 0.5295 0.3929 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78055.44430151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29881355
PAW double counting = 81889.26989272 -81492.60549750
entropy T*S EENTRO = 0.13317067
eigenvalues EBANDS = -5172.19204499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98404740 eV
energy without entropy = -846.11721807 energy(sigma->0) = -846.02843762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.4393406E-04 (-0.4938226E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6670859 magnetization
Broyden mixing:
rms(total) = 0.16121E-02 rms(broyden)= 0.16086E-02
rms(prec ) = 0.18422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
7.6854 2.8333 2.4974 2.0264 1.8604 1.8604 1.2066 1.2066 1.2448 1.2448
0.9630 0.9630 1.0062 0.8365 0.8365 0.8881 0.8881 0.7067 0.7067 0.4838
0.4838 0.5124 0.5124 0.6098 0.6098 0.5257 0.3929 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78055.55439903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29900423
PAW double counting = 81888.03495433 -81491.37017282
entropy T*S EENTRO = 0.13361013
eigenvalues EBANDS = -5172.08300782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98409133 eV
energy without entropy = -846.11770146 energy(sigma->0) = -846.02862804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.8279647E-05 (-0.1002560E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6670859 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.83874866
-Hartree energ DENC = -78055.54554930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29802212
PAW double counting = 81888.40711457 -81491.74203170
entropy T*S EENTRO = 0.13371321
eigenvalues EBANDS = -5172.09128817
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98409961 eV
energy without entropy = -846.11781282 energy(sigma->0) = -846.02867068
--------------------------------------------------------------------------------------------------------
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 -90.0274 2 -90.0442 3 -90.0979 4 -89.8609 5 -89.9127
6 -90.0408 7 -90.3527 8 -89.9764 9 -89.9997 10 -89.9483
11 -89.8605 12 -90.1838 13 -90.0390 14 -90.0969 15 -90.1559
16 -90.0036 17 -90.9475 18 -89.8650 19 -90.1068 20 -90.0089
21 -90.2292 22 -89.9510 23 -89.9319 24 -90.5378 25 -89.8663
26 -90.2886 27 -90.0193 28 -90.9869 29 -90.6389 30 -90.5188
31 -90.5756 32 -75.4135 33 -76.0412 34 -75.9189 35 -75.9940
36 -76.4169 37 -75.8600 38 -75.9150 39 -75.7843 40 -75.9219
41 -75.9983 42 -75.9448 43 -75.6656 44 -75.9026 45 -76.2183
46 -75.8733 47 -76.5398 48 -75.3973 49 -75.8625 50 -75.8750
51 -76.0608 52 -76.4060 53 -75.9899 54 -75.9325 55 -76.0815
56 -75.9298 57 -76.0754 58 -75.9408 59 -76.1279 60 -75.8725
61 -75.8434 62 -76.3500 63 -75.4050 64 -76.2076 65 -75.8807
66 -76.6915 67 -76.4499 68 -76.1323 69 -75.8830 70 -76.3907
71 -75.9413 72 -76.1368 73 -75.9359 74 -76.2958 75 -75.9483
76 -76.4730 77 -75.9967 78 -76.1082 79 -75.4033 80 -75.8177
81 -75.8625 82 -76.2833 83 -76.4566 84 -75.9297 85 -75.9097
86 -76.7159 87 -75.9501 88 -76.2747 89 -75.9480 90 -76.1960
91 -75.8851 92 -75.8025 93 -75.8986 94 -76.4868 95 -76.0255
96 -76.1951 97 -76.0668 98 -76.2018 99 -75.8416 100 -75.7683
101 -76.4350 102 -38.8976 103 -40.6534 104 -38.9123 105 -40.6354
106 -38.8814 107 -40.6791 108 -38.9004 109 -40.6881 110 -40.1456
111 -40.2051 112 -40.3276 113 -40.0583 114 -39.9895 115 -40.2630
116 -40.5981 117 -40.3256
E-fermi : -2.2414 XC(G=0): -6.1355 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1640 2.00000
2 -21.6452 2.00000
3 -21.5851 2.00000
4 -21.4999 2.00000
5 -21.4541 2.00000
6 -21.3946 2.00000
7 -21.3193 2.00000
8 -21.2869 2.00000
9 -21.2804 2.00000
10 -21.2589 2.00000
11 -21.2081 2.00000
12 -21.1931 2.00000
13 -21.1802 2.00000
14 -21.0704 2.00000
15 -21.0553 2.00000
16 -20.9678 2.00000
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18 -20.8692 2.00000
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21 -20.7054 2.00000
22 -20.6994 2.00000
23 -20.6904 2.00000
24 -20.6461 2.00000
25 -20.5934 2.00000
26 -20.4603 2.00000
27 -20.4307 2.00000
28 -20.3919 2.00000
29 -20.3252 2.00000
30 -20.2934 2.00000
31 -20.2583 2.00000
32 -20.2490 2.00000
33 -20.2107 2.00000
34 -20.1756 2.00000
35 -20.1469 2.00000
36 -20.1051 2.00000
37 -20.0587 2.00000
38 -20.0548 2.00000
39 -20.0417 2.00000
40 -19.9909 2.00000
41 -19.9534 2.00000
42 -19.9383 2.00000
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44 -19.8589 2.00000
45 -19.8207 2.00000
46 -19.8045 2.00000
47 -19.7580 2.00000
48 -19.7246 2.00000
49 -19.7005 2.00000
50 -19.6849 2.00000
51 -19.6700 2.00000
52 -19.6627 2.00000
53 -19.6384 2.00000
54 -19.6208 2.00000
55 -19.6201 2.00000
56 -19.6025 2.00000
57 -19.5995 2.00000
58 -19.5859 2.00000
59 -19.5753 2.00000
60 -19.5728 2.00000
61 -19.5599 2.00000
62 -19.5540 2.00000
63 -19.5500 2.00000
64 -19.5247 2.00000
65 -19.5138 2.00000
66 -19.5060 2.00000
67 -19.4880 2.00000
68 -19.4840 2.00000
69 -19.4511 2.00000
70 -19.3894 2.00000
71 -11.4782 2.00000
72 -11.0565 2.00000
73 -10.9672 2.00000
74 -10.7452 2.00000
75 -10.7145 2.00000
76 -10.6959 2.00000
77 -10.6612 2.00000
78 -10.6222 2.00000
79 -10.5692 2.00000
80 -10.5464 2.00000
81 -10.2997 2.00000
82 -9.9723 2.00000
83 -9.9078 2.00000
84 -9.8929 2.00000
85 -9.8200 2.00000
86 -9.7339 2.00000
87 -9.7078 2.00000
88 -9.6803 2.00000
89 -9.6181 2.00000
90 -9.5754 2.00000
91 -9.4939 2.00000
92 -9.3823 2.00000
93 -9.0643 2.00000
94 -8.8930 2.00000
95 -8.8448 2.00000
96 -8.8291 2.00000
97 -8.7400 2.00000
98 -8.7139 2.00000
99 -8.6783 2.00000
100 -8.5740 2.00000
101 -8.5007 2.00000
102 -8.4550 2.00000
103 -8.4226 2.00000
104 -8.4014 2.00000
105 -8.2610 2.00000
106 -8.2488 2.00000
107 -8.1897 2.00000
108 -8.1334 2.00000
109 -7.9799 2.00000
110 -7.9627 2.00000
111 -7.9529 2.00000
112 -7.9307 2.00000
113 -7.8551 2.00000
114 -7.8470 2.00000
115 -7.8186 2.00000
116 -7.7788 2.00000
117 -7.7544 2.00000
118 -7.7393 2.00000
119 -7.6997 2.00000
120 -7.6857 2.00000
121 -7.6343 2.00000
122 -7.6179 2.00000
123 -7.6081 2.00000
124 -7.5774 2.00000
125 -7.5561 2.00000
126 -7.5409 2.00000
127 -7.4769 2.00000
128 -7.4558 2.00000
129 -7.4299 2.00000
130 -7.4121 2.00000
131 -7.3661 2.00000
132 -7.3254 2.00000
133 -7.2838 2.00000
134 -7.2690 2.00000
135 -7.2588 2.00000
136 -7.1697 2.00000
137 -7.1611 2.00000
138 -7.1190 2.00000
139 -6.9276 2.00000
140 -6.8217 2.00000
141 -6.7152 2.00000
142 -6.3247 2.00000
143 -5.9967 2.00000
144 -5.7826 2.00000
145 -5.6839 2.00000
146 -5.6816 2.00000
147 -5.6061 2.00000
148 -5.5355 2.00000
149 -5.4659 2.00000
150 -5.4235 2.00000
151 -5.3985 2.00000
152 -5.3472 2.00000
153 -5.3275 2.00000
154 -5.3074 2.00000
155 -5.2750 2.00000
156 -5.2589 2.00000
157 -5.2418 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 57484.19772 57499.76773-68957.31539 -35.06961 331.43637 -150.84856
Hartree 67613.01477 67293.32787-56851.14303 12.74831 316.48463 -50.53836
E(xc) -2610.32460 -2608.54556 -2609.90874 0.81688 -0.09383 -0.30352
Local ************************117921.93288 44.24294 -651.23092 160.73773
n-local -804.92458 -796.92996 -780.85601 -10.76259 -0.80286 -4.07931
augment 337.20078 331.54846 328.79153 -0.15194 0.29689 2.96754
Kinetic 10556.32892 10465.09646 10418.67238 -4.26659 2.47210 43.95866
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8194362 -29.3172867 -46.2291857 7.5574162 -1.4376246 1.8941802
in kB -13.5545415 -21.1155305 -33.2961844 5.4431658 -1.0354371 1.3642675
external PRESSURE = -22.6554188 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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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.902E+02 -.831E+02 0.377E+02 0.632E-12 0.441E-12 0.122E-11 0.902E+02 0.831E+02 -.376E+02 -.413E-02 -.358E-01 -.843E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.027636 0.068339 0.014691
3.59852 1.21201 7.19910 -0.069487 -0.051160 0.039874
2.95587 0.86475 14.26591 0.129759 -0.036804 0.186018
0.93550 3.87752 3.50982 -0.022677 -0.002795 0.109646
0.86725 3.72603 10.84013 -0.040240 0.318974 -0.558806
3.38170 3.61775 5.35951 0.017449 0.007429 0.081721
3.34011 3.41541 12.60696 0.185732 -0.029522 -0.305447
1.21249 6.15458 8.95201 -0.041760 -0.142088 0.102126
3.65594 6.08705 7.18763 0.017593 0.022431 0.115805
3.11935 5.82451 14.42958 -0.012851 -0.123494 0.292955
1.06302 8.73520 3.43736 0.010830 0.000027 0.115296
0.81718 8.54004 10.86348 0.285696 -0.099192 -0.070620
3.46113 8.49872 5.35635 0.001644 -0.047289 0.105931
3.33199 8.17995 12.63031 -0.088596 0.393068 -0.326784
6.04509 1.69179 9.06343 0.059378 -0.078718 -0.229100
8.42924 0.96791 7.22369 0.083692 -0.000498 0.006473
7.92399 1.18876 14.45029 -0.189042 -0.018603 0.022709
5.77098 3.59982 3.48316 0.007426 0.030055 0.098652
5.80366 4.14238 10.80307 -0.261838 0.840392 -0.329662
8.20936 3.39079 5.37960 0.034869 -0.009117 0.106594
8.12447 3.44400 12.56160 0.031301 0.027068 -0.107212
6.11699 6.61877 9.02632 -0.050001 -0.062336 0.107581
8.49158 5.89577 7.15046 -0.008219 0.033893 0.089255
7.90980 6.38050 15.28195 -0.234673 0.209628 0.122993
5.84218 8.47711 3.46119 -0.004136 0.022938 0.105794
5.70641 9.01642 10.85556 0.410652 -0.650910 0.487813
8.30775 8.28976 5.30811 0.005436 -0.008353 0.133260
8.15596 8.34334 12.76982 -0.053284 -0.079297 -0.042450
9.39642 3.77934 15.24641 0.050718 0.027104 -0.054162
5.29451 2.15359 15.28628 -0.096258 0.191364 -0.017828
5.73048 4.96847 16.86082 0.850139 -0.950715 -1.728113
0.65333 0.17188 2.42458 -0.008886 -0.010283 -0.044560
0.74994 0.30361 10.27605 -0.114198 -0.015018 -0.043371
2.89341 2.36961 6.29161 -0.002880 0.044320 -0.026371
2.96329 1.83380 12.94593 -0.029964 0.213653 0.018234
1.46045 2.64167 2.52413 0.012091 0.003388 -0.054273
1.47769 2.71859 9.72552 -0.040152 -0.089751 -0.020618
4.03057 4.79419 6.27937 0.009267 -0.110125 -0.063572
3.47405 4.31567 13.97760 -0.011140 -0.283845 -0.147459
4.48867 3.03385 4.31613 0.061842 -0.021734 -0.057693
4.32554 3.67707 11.26406 -0.630408 -0.647292 1.598185
2.12600 4.26732 4.55778 -0.077861 0.020111 -0.061762
1.89588 3.96341 12.04365 0.052768 0.016617 0.175016
2.56083 0.70821 8.35057 0.041842 -0.003879 -0.029796
1.47069 0.70997 14.92886 0.058940 0.022675 -0.025912
0.09234 1.43359 7.87808 -0.028708 0.020844 -0.037639
8.73468 2.25099 15.41667 -0.015686 0.012716 0.060318
0.45069 5.09392 2.57366 0.010245 0.001385 -0.028476
0.64666 5.15975 10.10701 -0.237430 0.116176 -0.327129
2.96019 7.25541 6.28748 -0.024313 0.084348 -0.071858
3.66804 6.70712 13.18421 0.136724 0.105111 -0.231002
1.57142 7.45479 2.50207 0.006240 -0.019000 -0.046435
1.35941 7.60751 9.65855 -0.032588 0.086554 0.043891
4.06550 9.69238 6.28906 0.018024 -0.067980 -0.048352
3.64266 9.19448 13.86231 -0.046995 0.037199 0.014648
4.59993 7.91068 4.35144 0.063075 0.006481 -0.052221
4.24174 8.50351 11.33393 0.260563 0.060502 -0.212993
2.23129 9.13437 4.50555 -0.073109 0.021420 -0.063372
1.78387 8.43711 12.17363 0.082152 -0.072255 0.086974
2.65578 5.64968 8.40041 0.025483 0.021969 -0.054912
0.23574 6.28246 7.66394 0.005215 0.044137 -0.057356
9.04133 5.27651 15.89271 -0.411097 0.000949 -0.009951
5.39286 9.64919 2.45196 0.028243 -0.016404 -0.037582
5.56414 0.80571 10.34677 0.072599 -0.062184 0.258399
7.92117 1.92295 6.01240 -0.026562 0.068335 -0.032940
7.62939 1.95015 13.02356 -0.013891 0.045108 0.039418
6.29447 2.33133 2.54012 -0.005945 -0.010457 -0.043919
6.37552 3.18754 9.61375 0.063895 -0.055228 0.185940
8.52188 4.35878 6.64657 -0.008483 -0.107383 -0.090236
8.94894 4.18237 13.72923 -0.037853 0.007775 0.059478
9.45771 3.23266 4.35854 0.098109 -0.015411 -0.085667
9.17844 3.20512 11.41567 1.190676 -0.285328 -1.765265
6.93539 3.97313 4.56129 -0.073482 0.020218 -0.060491
6.83978 4.25425 12.05130 0.064018 0.008987 0.122644
7.34988 0.97375 8.43341 -0.101444 0.027569 0.068285
6.50250 0.95125 15.25792 -0.253119 0.585018 0.172758
4.90850 1.83569 7.92020 0.041937 0.014718 0.052586
3.83899 1.44121 15.52609 0.257974 0.217177 0.026298
5.35614 4.78866 2.48025 0.015392 0.014077 -0.057198
5.68422 5.66589 10.26642 -0.187066 0.045029 -0.311785
8.00619 6.80270 5.89388 -0.017516 0.075436 -0.070885
8.09154 6.99771 13.73053 -0.197196 -0.174263 0.313197
6.33458 7.19421 2.52223 0.013693 -0.002944 -0.042554
6.27448 8.11851 9.63065 -0.022596 0.113657 -0.061880
8.62408 9.22829 6.60010 0.001665 -0.078617 -0.068759
8.63293 9.53606 13.90453 -0.027323 0.014500 0.045764
9.55504 8.15649 4.28762 0.099775 -0.007392 -0.081310
9.08290 8.09782 11.38952 -0.741420 0.284410 1.774664
7.03777 8.88650 4.49301 -0.091041 0.048818 -0.085830
6.71704 8.84572 12.16251 0.045122 -0.000032 0.117395
7.51958 6.08489 8.43223 -0.002154 -0.014780 -0.027837
6.44612 5.63026 15.45565 0.185318 0.437590 0.817843
5.02470 6.66391 7.83341 -0.032409 0.015074 -0.080096
3.90871 6.01757 15.87400 0.203424 -0.231646 -0.142634
5.42809 3.39765 16.32588 -0.492390 0.029263 0.039638
5.28505 2.65131 13.69755 -0.075492 0.057828 0.250111
8.09478 7.60757 16.37812 -0.080987 -0.165389 -0.118853
1.18060 3.56308 15.75886 -0.033650 0.016824 -0.000931
1.58469 6.31061 14.63309 -0.142100 0.143173 -0.042958
6.94224 4.54439 17.89989 0.363480 -0.451197 0.474365
4.80535 5.77268 17.97741 -0.631975 0.254921 0.210295
0.96103 1.11568 2.52083 -0.000566 -0.007185 0.008538
1.90207 2.92574 1.70741 0.006059 -0.011459 0.026252
0.89076 5.98822 2.57460 -0.002419 -0.014392 0.014219
2.00258 7.70348 1.66802 0.000560 -0.007940 0.041691
5.72800 0.84158 2.53904 0.000923 -0.018878 -0.009597
6.67070 2.59686 1.68494 0.001214 -0.005461 0.030400
5.73064 5.71084 2.54542 0.005050 -0.012770 0.011340
6.72419 7.44694 1.66909 0.008139 -0.011621 0.037844
5.98750 2.23703 13.14509 -0.077878 -0.020545 0.090587
0.79266 0.15475 14.49724 -0.062409 -0.030933 -0.028052
7.49029 8.36539 16.28463 0.054522 -0.047485 -0.000142
1.43887 2.61747 15.79023 -0.006591 0.025124 -0.018057
1.10659 5.99338 15.41832 -0.188209 -0.014331 0.098568
7.73902 5.06521 18.00196 0.514092 0.413490 -0.040037
5.06843 5.71999 18.91134 0.310744 -0.210289 -0.196032
3.62296 6.50091 16.68433 -0.053132 -0.293387 -0.642175
-----------------------------------------------------------------------------------
total drift: -0.000815 -0.002233 0.056381
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9840996126 eV
energy without entropy= -846.1178128225 energy(sigma->0) = -846.02867068
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.984 0.501 2.116
4 0.627 0.982 0.504 2.113
5 0.622 0.993 0.528 2.143
6 0.619 0.975 0.509 2.103
7 0.602 0.911 0.457 1.970
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.989 0.507 2.125
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.974 0.508 2.102
14 0.626 0.995 0.524 2.144
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.473 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.521 2.133
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.614 0.912 0.436 1.962
25 0.629 0.982 0.501 2.112
26 0.615 0.966 0.503 2.084
27 0.617 0.980 0.519 2.116
28 0.599 0.892 0.433 1.924
29 0.623 0.953 0.470 2.046
30 0.616 0.938 0.462 2.016
31 0.599 0.889 0.431 1.919
32 1.238 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 1.238 2.971 0.006 4.214
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 1.236 2.996 0.006 4.238
40 1.235 2.990 0.006 4.230
41 1.235 2.970 0.005 4.210
42 1.234 2.991 0.005 4.230
43 1.236 3.001 0.006 4.243
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.961 0.006 4.203
48 1.238 2.973 0.009 4.221
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.998 0.006 4.242
52 1.238 2.971 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 2.991 0.006 4.231
57 1.232 3.003 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.944 0.006 4.192
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 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.996 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.237 3.001 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.242 2.937 0.006 4.185
77 1.231 3.006 0.005 4.241
78 1.242 2.967 0.007 4.217
79 1.238 2.975 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.961 0.004 4.193
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 1.234 2.949 0.005 4.188
87 1.229 3.008 0.004 4.242
88 1.238 2.959 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.242 2.939 0.006 4.187
93 1.230 3.008 0.005 4.243
94 1.235 2.977 0.008 4.220
95 1.225 2.978 0.004 4.207
96 1.245 2.975 0.010 4.230
97 1.244 2.947 0.011 4.202
98 1.246 2.956 0.011 4.212
99 1.244 2.969 0.011 4.223
100 1.244 2.968 0.011 4.222
101 1.244 2.958 0.010 4.212
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 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 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.157 0.006 0.000 0.164
116 0.153 0.006 0.000 0.159
117 0.144 0.006 0.000 0.150
--------------------------------------------------
tot 108.08 239.10 16.00 363.18
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1103.396
User time (sec): 864.719
System time (sec): 238.676
Elapsed time (sec): 1104.104
Maximum memory used (kb): 953156.
Average memory used (kb): N/A
Minor page faults: 371116
Major page faults: 0
Voluntary context switches: 27969