iterations/neb0_image07_iter77_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 2025.07.02 01:50:16
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 0.302 0.089 0.609- 55 1.63 45 1.63 78 1.64 35 1.65
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 1.59 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.348 0.537- 39 1.62 43 1.64 35 1.66 41 1.66
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 0.316 0.594 0.613- 39 1.61 94 1.63 51 1.63 99 1.63
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 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 0.341 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 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 0.809 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.58 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 0.813 0.662 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
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 0.835 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.538 0.227 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.597 0.504 0.720- 95 1.64 92 1.66 100 1.66 101 1.67
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.186 0.552- 3 1.65 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 0.351 0.439 0.595- 10 1.61 7 1.62
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.66
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.150 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.68
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 0.371 0.688 0.560- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.63 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.869 0.520- 14 1.63 12 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 0.924 0.543 0.679- 29 1.67 24 1.68
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 0.780 0.202 0.557- 17 1.64 21 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 0.917 0.430 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 0.438 0.514- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.664 0.109 0.654- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.390 0.153 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.826 0.720 0.587- 28 1.66 24 1.67
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 0.879 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.663 0.590 0.665- 24 1.64 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.605 0.672- 117 0.98 10 1.63
95 0.550 0.351 0.698- 30 1.61 31 1.64
96 0.540 0.278 0.585- 110 0.98 30 1.65
97 0.839 0.787 0.700- 112 0.97 24 1.64
98 0.120 0.370 0.673- 113 0.98 29 1.62
99 0.161 0.650 0.625- 114 0.97 10 1.63
100 0.724 0.467 0.765- 115 0.97 31 1.66
101 0.489 0.580 0.765- 116 0.97 31 1.67
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 0.611 0.231 0.563- 96 0.98
111 0.079 0.016 0.619- 45 0.98
112 0.774 0.862 0.698- 97 0.97
113 0.148 0.274 0.674- 98 0.98
114 0.112 0.616 0.658- 99 0.97
115 0.802 0.529 0.765- 100 0.97
116 0.531 0.582 0.803- 101 0.97
117 0.371 0.653 0.706- 94 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.302152680 0.089060910 0.609156150
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342438160 0.347962980 0.536552500
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.316455170 0.594354300 0.613356770
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340706950 0.841748450 0.538524880
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.808934230 0.125075060 0.618005240
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833737540 0.354330750 0.536217350
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.813432780 0.661511990 0.654250290
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835414500 0.856893700 0.545597960
0.963215590 0.390031240 0.650893490
0.537834310 0.226528530 0.652645550
0.597234210 0.504187810 0.719606140
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303089480 0.186237690 0.551562250
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.350867990 0.438986020 0.594548380
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193688210 0.405838840 0.513942580
0.262802610 0.072679470 0.356440280
0.149693430 0.072664260 0.636946760
0.009476160 0.147120430 0.336272340
0.896620000 0.232404840 0.658621670
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.371097490 0.687906140 0.560220410
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373772890 0.944246870 0.591945700
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182032020 0.868725430 0.520016780
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.924084030 0.542502380 0.678747690
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780193930 0.202350380 0.556856430
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917422830 0.430182140 0.586226720
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702160410 0.437620250 0.514408420
0.754273190 0.099930330 0.359976310
0.663771400 0.109144900 0.653734850
0.503729170 0.188385610 0.338070050
0.389873790 0.153022140 0.662618200
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825545930 0.719594460 0.587496370
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.878657040 0.979442140 0.595232470
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688378110 0.907634550 0.519263520
0.771688900 0.624455430 0.359925960
0.663141160 0.590384690 0.664884150
0.515654500 0.683876040 0.334365410
0.404780640 0.605467510 0.672127500
0.550361000 0.350792070 0.697852620
0.539533140 0.278252760 0.585397590
0.838821250 0.786928490 0.700049790
0.119904940 0.370093200 0.672809610
0.161008890 0.650351880 0.625091020
0.724004590 0.466744130 0.764607480
0.489323120 0.579656490 0.765342810
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
0.610584810 0.231458540 0.562808580
0.079384420 0.015695460 0.619029630
0.773799740 0.862407450 0.697810460
0.148068420 0.273719860 0.674036550
0.112207840 0.615605500 0.658408420
0.801675730 0.528712010 0.764545230
0.530789680 0.581762550 0.803047480
0.370533510 0.652760470 0.705965070
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
0.30215268 0.08906091 0.60915615
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34243816 0.34796298 0.53655250
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31645517 0.59435430 0.61335677
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34070695 0.84174845 0.53852488
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80893423 0.12507506 0.61800524
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83373754 0.35433075 0.53621735
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81343278 0.66151199 0.65425029
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83541450 0.85689370 0.54559796
0.96321559 0.39003124 0.65089349
0.53783431 0.22652853 0.65264555
0.59723421 0.50418781 0.71960614
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30308948 0.18623769 0.55156225
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35086799 0.43898602 0.59454838
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19368821 0.40583884 0.51394258
0.26280261 0.07267947 0.35644028
0.14969343 0.07266426 0.63694676
0.00947616 0.14712043 0.33627234
0.89662000 0.23240484 0.65862167
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37109749 0.68790614 0.56022041
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37377289 0.94424687 0.59194570
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18203202 0.86872543 0.52001678
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92408403 0.54250238 0.67874769
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78019393 0.20235038 0.55685643
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91742283 0.43018214 0.58622672
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70216041 0.43762025 0.51440842
0.75427319 0.09993033 0.35997631
0.66377140 0.10914490 0.65373485
0.50372917 0.18838561 0.33807005
0.38987379 0.15302214 0.66261820
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82554593 0.71959446 0.58749637
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87865704 0.97944214 0.59523247
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68837811 0.90763455 0.51926352
0.77168890 0.62445543 0.35992596
0.66314116 0.59038469 0.66488415
0.51565450 0.68387604 0.33436541
0.40478064 0.60546751 0.67212750
0.55036100 0.35079207 0.69785262
0.53953314 0.27825276 0.58539759
0.83882125 0.78692849 0.70004979
0.11990494 0.37009320 0.67280961
0.16100889 0.65035188 0.62509102
0.72400459 0.46674413 0.76460748
0.48932312 0.57965649 0.76534281
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
0.61058481 0.23145854 0.56280858
0.07938442 0.01569546 0.61902963
0.77379974 0.86240745 0.69781046
0.14806842 0.27371986 0.67403655
0.11220784 0.61560550 0.65840842
0.80167573 0.52871201 0.76454523
0.53078968 0.58176255 0.80304748
0.37053351 0.65276047 0.70596507
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94427240 0.86783801 14.27111535
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33682701 3.39066263 12.57018027
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.08364044 5.79157849 14.36952613
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.31995755 8.20226626 12.61638856
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88251400 1.21877141 14.47842900
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12420539 3.45271221 12.56232849
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92634931 6.44598451 15.32756643
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14054622 8.34984642 12.78209442
9.38588094 3.80058921 15.24892440
5.24082962 2.20736649 15.28997110
5.81964126 4.91296736 16.85870237
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95340088 1.81475965 12.92182389
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.41896997 4.27762025 13.92888919
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88735990 3.95462353 12.04048230
2.56083273 0.70821201 8.35056882
1.45866068 0.70806380 14.92218487
0.09233874 1.43358855 7.87808077
8.73695220 2.26462713 15.42997773
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.61609269 6.70317756 13.12466449
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64216265 9.20104366 13.86791444
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77377825 8.46513858 12.18278672
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00457050 5.28631679 15.90148368
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60245932 1.97176685 13.04585425
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.93966163 4.19183243 13.73393200
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84207573 4.26431175 12.05139585
7.34987933 0.97375311 8.43340980
6.46800093 1.06354283 15.31549087
4.90849823 1.83568967 7.92019695
3.79905497 1.49109670 15.52360715
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04438372 7.01195869 13.76367696
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56191537 9.54399763 13.94491583
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70777658 8.84428150 12.16513958
7.51958358 6.08489354 8.43223021
6.46185967 5.75289734 15.57669310
5.02470246 6.66390697 7.83340583
3.94431209 5.89986917 15.74638799
5.36289370 3.41823018 16.34906787
5.25738357 2.71138393 13.71450741
8.17374268 7.66808302 16.40054246
1.16839210 3.60630657 15.76236824
1.56892215 6.33723683 14.64443239
7.05493241 4.54810416 17.91297937
4.76812106 5.64835833 17.93020644
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
5.94973378 2.25540608 13.18529931
0.77354719 0.15294158 14.50242808
7.54015228 8.40357416 16.34808016
1.44282607 2.66721391 15.79111260
1.09338910 5.99865699 15.42498177
7.81178485 5.15193901 17.91152099
5.17218449 5.66888045 18.81353939
3.61059709 6.36070690 16.53912375
--------------------------------------------------------------------------------------------------------
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 1355 (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) : 0.4238154E+04 (-0.2386389E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -76143.30575099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09317518
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01752046
eigenvalues EBANDS = -1929.17628550
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.15402745 eV
energy without entropy = 4238.17154791 energy(sigma->0) = 4238.15986761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667154E+04 (-0.4569278E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -76143.30575099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09317518
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01463891
eigenvalues EBANDS = -6596.36292093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.00044861 eV
energy without entropy = -429.01508752 energy(sigma->0) = -429.00532825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5137971E+03 (-0.5116154E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -76143.30575099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09317518
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16817993
eigenvalues EBANDS = -7110.31358372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.79757038 eV
energy without entropy = -942.96575031 energy(sigma->0) = -942.85363036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222742E+02 (-0.1218208E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -76143.30575099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09317518
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17332542
eigenvalues EBANDS = -7122.54614942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.02499059 eV
energy without entropy = -955.19831601 energy(sigma->0) = -955.08276573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4008613E+00 (-0.4003153E+00)
number of electron 560.0000119 magnetization
augmentation part 51.8901876 magnetization
Broyden mixing:
rms(total) = 0.81238E+01 rms(broyden)= 0.81181E+01
rms(prec ) = 0.84364E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -76143.30575099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09317518
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17275228
eigenvalues EBANDS = -7122.94643760
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.42585191 eV
energy without entropy = -955.59860419 energy(sigma->0) = -955.48343600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1079056E+03 (-0.4710958E+02)
number of electron 560.0000102 magnetization
augmentation part 42.2542994 magnetization
Broyden mixing:
rms(total) = 0.37623E+01 rms(broyden)= 0.37599E+01
rms(prec ) = 0.37962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
1.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -77469.01925755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.91880198
PAW double counting = 45882.07667116 -45485.44260727
entropy T*S EENTRO = 0.07044185
eigenvalues EBANDS = -5749.34200114
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.52028718 eV
energy without entropy = -847.59072903 energy(sigma->0) = -847.54376780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6663417E+00 (-0.1491915E+01)
number of electron 560.0000102 magnetization
augmentation part 41.5701959 magnetization
Broyden mixing:
rms(total) = 0.14853E+01 rms(broyden)= 0.14850E+01
rms(prec ) = 0.15152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2574 1.3213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -77685.01174142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.07021233
PAW double counting = 65437.51020894 -65040.55810369
entropy T*S EENTRO = 0.10305741
eigenvalues EBANDS = -5544.18524280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85394544 eV
energy without entropy = -846.95700285 energy(sigma->0) = -846.88829791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.2681673E+00 (-0.2767856E+00)
number of electron 560.0000104 magnetization
augmentation part 41.7875538 magnetization
Broyden mixing:
rms(total) = 0.60565E+00 rms(broyden)= 0.60555E+00
rms(prec ) = 0.62475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
1.0685 1.0685 2.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -77795.41803541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.16747169
PAW double counting = 75954.51521594 -75557.58450239
entropy T*S EENTRO = 0.01188658
eigenvalues EBANDS = -5437.49547832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58577811 eV
energy without entropy = -846.59766469 energy(sigma->0) = -846.58974031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.1237763E+00 (-0.7728992E-01)
number of electron 560.0000103 magnetization
augmentation part 41.7145732 magnetization
Broyden mixing:
rms(total) = 0.14268E+00 rms(broyden)= 0.14257E+00
rms(prec ) = 0.15734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
2.4859 1.1959 1.1105 0.9053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -77904.12195096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.00491847
PAW double counting = 82400.72409999 -82004.32053850
entropy T*S EENTRO = 0.04365801
eigenvalues EBANDS = -5333.00985260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46200180 eV
energy without entropy = -846.50565980 energy(sigma->0) = -846.47655446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.2568155E-02 (-0.1972060E-01)
number of electron 560.0000099 magnetization
augmentation part 41.6741076 magnetization
Broyden mixing:
rms(total) = 0.16228E+00 rms(broyden)= 0.16159E+00
rms(prec ) = 0.18241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
2.4988 1.2307 1.0880 0.8232 0.3916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -77948.12623504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35060170
PAW double counting = 83161.26775302 -82764.90477446
entropy T*S EENTRO = 0.09587628
eigenvalues EBANDS = -5290.36545525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46456995 eV
energy without entropy = -846.56044623 energy(sigma->0) = -846.49652871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) : 0.3963228E-01 (-0.3301499E-02)
number of electron 560.0000101 magnetization
augmentation part 41.6752170 magnetization
Broyden mixing:
rms(total) = 0.98016E-01 rms(broyden)= 0.97479E-01
rms(prec ) = 0.11646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
2.5084 1.4317 1.0360 0.8288 0.8288 0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -77948.92710297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40438829
PAW double counting = 83093.11360368 -82696.73083248
entropy T*S EENTRO = 0.11679409
eigenvalues EBANDS = -5289.61945208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42493767 eV
energy without entropy = -846.54173176 energy(sigma->0) = -846.46386904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.3709301E-03 (-0.1425673E-01)
number of electron 560.0000103 magnetization
augmentation part 41.6783809 magnetization
Broyden mixing:
rms(total) = 0.13221E+00 rms(broyden)= 0.13153E+00
rms(prec ) = 0.15145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
2.5576 1.3459 1.0773 0.9331 0.9331 0.2837 0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -77957.93494468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50024807
PAW double counting = 82893.02347232 -82496.59610504
entropy T*S EENTRO = 0.12803199
eigenvalues EBANDS = -5280.76293319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42456674 eV
energy without entropy = -846.55259873 energy(sigma->0) = -846.46724407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) : 0.1252115E-01 (-0.1218508E-01)
number of electron 560.0000101 magnetization
augmentation part 41.6790746 magnetization
Broyden mixing:
rms(total) = 0.78615E-01 rms(broyden)= 0.77692E-01
rms(prec ) = 0.97923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0898
2.5586 1.6769 1.0552 1.0552 1.0438 0.7677 0.3525 0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -77966.84580331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61257489
PAW double counting = 82867.93499662 -82471.48491137
entropy T*S EENTRO = 0.12803675
eigenvalues EBANDS = -5271.97460296
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41204559 eV
energy without entropy = -846.54008234 energy(sigma->0) = -846.45472451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1131678E-01 (-0.2920031E-02)
number of electron 560.0000101 magnetization
augmentation part 41.6791693 magnetization
Broyden mixing:
rms(total) = 0.39648E-01 rms(broyden)= 0.39192E-01
rms(prec ) = 0.48449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
2.5827 1.8338 1.0953 1.0953 1.0476 0.7135 0.7135 0.3680 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -77982.77231435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73799921
PAW double counting = 82600.71886148 -82204.21254977
entropy T*S EENTRO = 0.13577469
eigenvalues EBANDS = -5256.22616385
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40072881 eV
energy without entropy = -846.53650350 energy(sigma->0) = -846.44598704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.1251758E-02 (-0.2066324E-02)
number of electron 560.0000102 magnetization
augmentation part 41.6755730 magnetization
Broyden mixing:
rms(total) = 0.30079E-01 rms(broyden)= 0.29845E-01
rms(prec ) = 0.39569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
2.5751 2.5751 1.0631 1.0631 0.9699 0.9699 0.7012 0.5128 0.4024 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -77991.25070195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80581180
PAW double counting = 82508.57701219 -82112.04625714
entropy T*S EENTRO = 0.13644053
eigenvalues EBANDS = -5247.83944628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39947705 eV
energy without entropy = -846.53591758 energy(sigma->0) = -846.44495723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) :-0.1412952E-02 (-0.1082559E-02)
number of electron 560.0000102 magnetization
augmentation part 41.6763047 magnetization
Broyden mixing:
rms(total) = 0.54762E-01 rms(broyden)= 0.54572E-01
rms(prec ) = 0.67998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
2.5074 2.5074 1.0879 1.0879 1.0437 1.0437 0.6914 0.6914 0.3922 0.3699
0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -78004.09496129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86367858
PAW double counting = 82339.76463353 -81943.19148093
entropy T*S EENTRO = 0.14178903
eigenvalues EBANDS = -5235.10221272
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40089000 eV
energy without entropy = -846.54267903 energy(sigma->0) = -846.44815301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.2964869E-02 (-0.3795801E-03)
number of electron 560.0000102 magnetization
augmentation part 41.6770892 magnetization
Broyden mixing:
rms(total) = 0.26702E-01 rms(broyden)= 0.26572E-01
rms(prec ) = 0.32964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0643
2.5857 2.5103 1.3098 1.3098 1.0551 1.0551 0.7015 0.7015 0.5166 0.4612
0.3607 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -78007.14493962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86670083
PAW double counting = 82367.46861790 -81970.89435684
entropy T*S EENTRO = 0.14053853
eigenvalues EBANDS = -5232.05214974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39792513 eV
energy without entropy = -846.53846367 energy(sigma->0) = -846.44477131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.1547266E-02 (-0.2670962E-03)
number of electron 560.0000101 magnetization
augmentation part 41.6769340 magnetization
Broyden mixing:
rms(total) = 0.13887E-01 rms(broyden)= 0.13807E-01
rms(prec ) = 0.18931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
2.8591 2.5475 1.2793 1.2793 1.1268 1.1268 0.8677 0.8677 0.5706 0.5706
0.4235 0.3539 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -78015.07889442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89962824
PAW double counting = 82372.13692492 -81975.55333374
entropy T*S EENTRO = 0.14045935
eigenvalues EBANDS = -5224.16192053
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39947240 eV
energy without entropy = -846.53993175 energy(sigma->0) = -846.44629218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.2263592E-02 (-0.1462714E-03)
number of electron 560.0000101 magnetization
augmentation part 41.6768017 magnetization
Broyden mixing:
rms(total) = 0.74400E-02 rms(broyden)= 0.73792E-02
rms(prec ) = 0.11011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1176
3.1498 2.5587 1.4925 1.2577 1.2577 1.1498 0.9044 0.9044 0.7832 0.5999
0.5999 0.4276 0.3567 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -78023.33098291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93481195
PAW double counting = 82366.36705156 -81969.77568474
entropy T*S EENTRO = 0.14221718
eigenvalues EBANDS = -5215.95681282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40173599 eV
energy without entropy = -846.54395317 energy(sigma->0) = -846.44914172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3223818E-02 (-0.1295245E-03)
number of electron 560.0000101 magnetization
augmentation part 41.6765230 magnetization
Broyden mixing:
rms(total) = 0.59992E-02 rms(broyden)= 0.59755E-02
rms(prec ) = 0.80676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
3.8814 2.6148 1.9166 1.2582 1.2582 1.1030 0.9224 0.9224 0.7176 0.7176
0.6742 0.6742 0.2045 0.4289 0.3554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -78030.29104607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95417156
PAW double counting = 82383.32091720 -81986.73034804
entropy T*S EENTRO = 0.14337436
eigenvalues EBANDS = -5209.01969261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40495981 eV
energy without entropy = -846.54833416 energy(sigma->0) = -846.45275126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2549530E-02 (-0.4308192E-04)
number of electron 560.0000101 magnetization
augmentation part 41.6761434 magnetization
Broyden mixing:
rms(total) = 0.39214E-02 rms(broyden)= 0.39145E-02
rms(prec ) = 0.52345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
4.3746 2.6220 2.2555 1.1066 1.1066 1.0433 1.0433 1.0613 0.8224 0.8224
0.8373 0.5833 0.5833 0.2045 0.4276 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -78035.28800588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96553541
PAW double counting = 82391.82136702 -81995.23147150
entropy T*S EENTRO = 0.14372336
eigenvalues EBANDS = -5204.03632155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40750934 eV
energy without entropy = -846.55123270 energy(sigma->0) = -846.45541712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1266599E-02 (-0.1753797E-04)
number of electron 560.0000101 magnetization
augmentation part 41.6759191 magnetization
Broyden mixing:
rms(total) = 0.43030E-02 rms(broyden)= 0.42841E-02
rms(prec ) = 0.53246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
4.9917 2.6700 2.1526 1.6617 0.9667 0.9667 1.1753 1.1753 0.9993 0.9993
0.7152 0.7152 0.5621 0.5621 0.2045 0.4266 0.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -78037.32598170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96860428
PAW double counting = 82405.57594596 -82008.98837709
entropy T*S EENTRO = 0.14366581
eigenvalues EBANDS = -5202.00029700
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40877594 eV
energy without entropy = -846.55244175 energy(sigma->0) = -846.45666454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.1160234E-02 (-0.1997225E-04)
number of electron 560.0000101 magnetization
augmentation part 41.6757255 magnetization
Broyden mixing:
rms(total) = 0.21837E-02 rms(broyden)= 0.21491E-02
rms(prec ) = 0.29020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
5.9196 2.7428 2.4973 1.6970 1.2147 1.2147 0.9454 0.9454 0.9713 0.8228
0.8228 0.2045 0.7820 0.6540 0.6540 0.3557 0.4266 0.5382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -78039.29090349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97175966
PAW double counting = 82410.81312486 -82014.22782954
entropy T*S EENTRO = 0.14408967
eigenvalues EBANDS = -5200.03784113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40993617 eV
energy without entropy = -846.55402584 energy(sigma->0) = -846.45796606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.5296779E-03 (-0.5467414E-05)
number of electron 560.0000101 magnetization
augmentation part 41.6757150 magnetization
Broyden mixing:
rms(total) = 0.13274E-02 rms(broyden)= 0.13197E-02
rms(prec ) = 0.16620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
6.5467 2.7833 2.5844 1.6781 1.6781 1.1153 1.1153 1.0136 1.0136 0.9383
0.9383 0.2045 0.6989 0.6989 0.6798 0.3557 0.4262 0.5599 0.5599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -78040.01459470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97125644
PAW double counting = 82414.71446185 -82018.12999500
entropy T*S EENTRO = 0.14390861
eigenvalues EBANDS = -5199.31316685
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41046585 eV
energy without entropy = -846.55437446 energy(sigma->0) = -846.45843539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.2955913E-03 (-0.3442688E-05)
number of electron 560.0000101 magnetization
augmentation part 41.6758631 magnetization
Broyden mixing:
rms(total) = 0.14547E-02 rms(broyden)= 0.14500E-02
rms(prec ) = 0.17480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3938
7.1336 3.0236 2.5349 2.0784 1.8674 0.9427 0.9427 1.0913 1.0913 1.0781
1.0781 0.2045 0.7481 0.7481 0.7152 0.7152 0.3557 0.4261 0.5510 0.5510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -78040.33701699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97067361
PAW double counting = 82414.54673123 -82017.96196379
entropy T*S EENTRO = 0.14376198
eigenvalues EBANDS = -5198.99061127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41076144 eV
energy without entropy = -846.55452342 energy(sigma->0) = -846.45868210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1821065E-03 (-0.1159422E-05)
number of electron 560.0000101 magnetization
augmentation part 41.6758212 magnetization
Broyden mixing:
rms(total) = 0.47472E-03 rms(broyden)= 0.46645E-03
rms(prec ) = 0.57072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
7.5845 3.2727 2.5173 2.4202 1.7267 1.0090 1.0090 1.0459 1.0459 1.0654
1.0654 0.8896 0.8896 0.2045 0.7733 0.7045 0.7045 0.3557 0.4261 0.5533
0.5533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -78040.50040576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97044039
PAW double counting = 82412.48490221 -82015.90004030
entropy T*S EENTRO = 0.14378223
eigenvalues EBANDS = -5198.82728612
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41094355 eV
energy without entropy = -846.55472578 energy(sigma->0) = -846.45887096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5565996E-04 (-0.5158403E-06)
number of electron 560.0000101 magnetization
augmentation part 41.6758136 magnetization
Broyden mixing:
rms(total) = 0.38640E-03 rms(broyden)= 0.38412E-03
rms(prec ) = 0.44547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4173
7.5760 3.4709 2.5664 2.1922 2.1922 1.1502 1.1502 1.0854 1.0854 1.0087
1.0087 0.9191 0.9191 0.7477 0.7477 0.2045 0.6446 0.6446 0.3557 0.4261
0.5426 0.5426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -78040.52667326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97039253
PAW double counting = 82411.98073532 -82015.39571372
entropy T*S EENTRO = 0.14373966
eigenvalues EBANDS = -5198.80114353
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41099921 eV
energy without entropy = -846.55473886 energy(sigma->0) = -846.45891243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2281979E-04 (-0.2920608E-06)
number of electron 560.0000101 magnetization
augmentation part 41.6758145 magnetization
Broyden mixing:
rms(total) = 0.42484E-03 rms(broyden)= 0.42343E-03
rms(prec ) = 0.49859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4540
7.7339 3.7076 2.5192 2.5192 2.4645 1.3086 1.3086 1.1022 1.1022 0.9634
0.9634 0.9378 0.9378 0.8459 0.8459 0.2045 0.7057 0.7057 0.6721 0.3557
0.4261 0.5561 0.5561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -78040.50637668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97038593
PAW double counting = 82412.43398289 -82015.84888948
entropy T*S EENTRO = 0.14368976
eigenvalues EBANDS = -5198.82147825
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41102203 eV
energy without entropy = -846.55471178 energy(sigma->0) = -846.45891861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1582709E-04 (-0.1830150E-06)
number of electron 560.0000101 magnetization
augmentation part 41.6757974 magnetization
Broyden mixing:
rms(total) = 0.26118E-03 rms(broyden)= 0.26077E-03
rms(prec ) = 0.29751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
7.8916 4.2450 2.6058 2.3780 2.2813 1.6795 1.1368 1.1368 1.1372 1.1372
0.9593 0.9593 0.9506 0.8555 0.8555 0.2045 0.8195 0.8195 0.7018 0.7018
0.3557 0.4261 0.5516 0.5516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -78040.52092335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97074366
PAW double counting = 82411.93620961 -82015.35103921
entropy T*S EENTRO = 0.14367991
eigenvalues EBANDS = -5198.80737226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41103785 eV
energy without entropy = -846.55471776 energy(sigma->0) = -846.45893116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4104455E-05 (-0.9623121E-07)
number of electron 560.0000101 magnetization
augmentation part 41.6757974 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.50049281
-Hartree energ DENC = -78040.52435573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97077575
PAW double counting = 82411.91535024 -82015.33021324
entropy T*S EENTRO = 0.14367584
eigenvalues EBANDS = -5198.80393861
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41104196 eV
energy without entropy = -846.55471780 energy(sigma->0) = -846.45893390
--------------------------------------------------------------------------------------------------------
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 -90.1074 2 -90.1263 3 -90.1447 4 -89.9163 5 -89.9446
6 -90.1106 7 -90.2439 8 -90.0546 9 -90.0742 10 -89.6802
11 -89.9163 12 -90.2480 13 -90.1086 14 -90.0739 15 -90.2456
16 -90.0850 17 -90.9961 18 -89.9197 19 -90.2207 20 -90.0745
21 -90.2886 22 -90.0290 23 -90.0001 24 -90.5254 25 -89.9212
26 -90.3678 27 -90.0875 28 -91.1395 29 -90.6261 30 -90.4725
31 -90.2350 32 -75.4692 33 -76.1009 34 -75.9972 35 -75.9976
36 -76.4610 37 -75.9539 38 -75.9880 39 -75.6117 40 -75.9880
41 -76.1640 42 -76.0080 43 -75.7006 44 -75.9907 45 -76.2253
46 -75.9653 47 -76.4936 48 -75.4511 49 -75.9390 50 -75.9498
51 -75.9182 52 -76.4479 53 -76.0874 54 -76.0089 55 -76.1090
56 -75.9946 57 -76.1523 58 -76.0043 59 -76.1856 60 -75.9454
61 -75.9075 62 -76.3662 63 -75.4572 64 -76.2967 65 -75.9544
66 -76.7358 67 -76.4924 68 -76.2293 69 -75.9453 70 -76.4221
71 -76.0042 72 -76.2158 73 -75.9983 74 -76.3630 75 -76.0362
76 -76.5215 77 -76.0852 78 -76.2132 79 -75.4544 80 -75.8996
81 -75.9319 82 -76.3696 83 -76.4979 84 -76.0145 85 -75.9857
86 -76.7396 87 -76.0152 88 -76.3516 89 -76.0113 90 -76.2982
91 -75.9545 92 -75.9168 93 -75.9747 94 -76.0081 95 -76.2043
96 -76.3348 97 -76.1626 98 -76.2008 99 -75.7158 100 -75.7213
101 -76.0371 102 -38.9476 103 -40.6892 104 -38.9610 105 -40.6694
106 -38.9295 107 -40.7143 108 -38.9471 109 -40.7221 110 -40.2855
111 -40.2239 112 -40.4545 113 -40.0878 114 -39.8783 115 -40.0640
116 -40.2384 117 -40.0293
E-fermi : -2.3021 XC(G=0): -6.1293 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2172 2.00000
2 -21.6996 2.00000
3 -21.6502 2.00000
4 -21.5371 2.00000
5 -21.5054 2.00000
6 -21.4065 2.00000
7 -21.3896 2.00000
8 -21.3432 2.00000
9 -21.3090 2.00000
10 -21.2871 2.00000
11 -21.2739 2.00000
12 -21.2587 2.00000
13 -21.2063 2.00000
14 -21.1015 2.00000
15 -21.0799 2.00000
16 -20.9751 2.00000
17 -20.9411 2.00000
18 -20.9304 2.00000
19 -20.8705 2.00000
20 -20.8307 2.00000
21 -20.7790 2.00000
22 -20.7688 2.00000
23 -20.7445 2.00000
24 -20.7084 2.00000
25 -20.6145 2.00000
26 -20.5273 2.00000
27 -20.4722 2.00000
28 -20.4279 2.00000
29 -20.3702 2.00000
30 -20.3399 2.00000
31 -20.3045 2.00000
32 -20.2823 2.00000
33 -20.2576 2.00000
34 -20.1994 2.00000
35 -20.1854 2.00000
36 -20.1135 2.00000
37 -20.0986 2.00000
38 -20.0869 2.00000
39 -20.0533 2.00000
40 -20.0443 2.00000
41 -20.0374 2.00000
42 -19.9532 2.00000
43 -19.9428 2.00000
44 -19.9133 2.00000
45 -19.8947 2.00000
46 -19.8461 2.00000
47 -19.8377 2.00000
48 -19.8176 2.00000
49 -19.7719 2.00000
50 -19.7614 2.00000
51 -19.7499 2.00000
52 -19.7404 2.00000
53 -19.7165 2.00000
54 -19.6894 2.00000
55 -19.6784 2.00000
56 -19.6718 2.00000
57 -19.6652 2.00000
58 -19.6457 2.00000
59 -19.6390 2.00000
60 -19.6366 2.00000
61 -19.6305 2.00000
62 -19.6200 2.00000
63 -19.6173 2.00000
64 -19.6046 2.00000
65 -19.5879 2.00000
66 -19.5665 2.00000
67 -19.5577 2.00000
68 -19.5516 2.00000
69 -19.5400 2.00000
70 -19.4037 2.00000
71 -11.5487 2.00000
72 -11.1190 2.00000
73 -11.0310 2.00000
74 -10.7775 2.00000
75 -10.7698 2.00000
76 -10.7289 2.00000
77 -10.7175 2.00000
78 -10.6796 2.00000
79 -10.6309 2.00000
80 -10.5515 2.00000
81 -10.3558 2.00000
82 -9.9627 2.00000
83 -9.9464 2.00000
84 -9.9203 2.00000
85 -9.7901 2.00000
86 -9.7774 2.00000
87 -9.7569 2.00000
88 -9.7373 2.00000
89 -9.6933 2.00000
90 -9.5999 2.00000
91 -9.5609 2.00000
92 -9.2897 2.00000
93 -9.0304 2.00000
94 -8.8988 2.00000
95 -8.8810 2.00000
96 -8.7942 2.00000
97 -8.7524 2.00000
98 -8.7382 2.00000
99 -8.6934 2.00000
100 -8.6424 2.00000
101 -8.5748 2.00000
102 -8.5139 2.00000
103 -8.4551 2.00000
104 -8.3347 2.00000
105 -8.2919 2.00000
106 -8.2616 2.00000
107 -8.1563 2.00000
108 -8.1232 2.00000
109 -8.0248 2.00000
110 -8.0188 2.00000
111 -8.0100 2.00000
112 -7.9813 2.00000
113 -7.9197 2.00000
114 -7.8962 2.00000
115 -7.8756 2.00000
116 -7.8452 2.00000
117 -7.8210 2.00000
118 -7.8025 2.00000
119 -7.7716 2.00000
120 -7.7306 2.00000
121 -7.7018 2.00000
122 -7.6709 2.00000
123 -7.6641 2.00000
124 -7.6143 2.00000
125 -7.5760 2.00000
126 -7.5448 2.00000
127 -7.5243 2.00000
128 -7.4823 2.00000
129 -7.4588 2.00000
130 -7.4492 2.00000
131 -7.4121 2.00000
132 -7.3802 2.00000
133 -7.3436 2.00000
134 -7.3382 2.00000
135 -7.3232 2.00000
136 -7.2579 2.00000
137 -7.2026 2.00000
138 -7.1835 2.00000
139 -7.0040 2.00000
140 -6.9300 2.00000
141 -6.7449 2.00000
142 -6.3749 2.00000
143 -6.0489 2.00000
144 -5.8452 2.00000
145 -5.7323 2.00000
146 -5.6957 2.00000
147 -5.6544 2.00000
148 -5.5970 2.00000
149 -5.5252 2.00000
150 -5.4975 2.00000
151 -5.4516 2.00000
152 -5.4235 2.00000
153 -5.3877 2.00000
154 -5.3542 2.00000
155 -5.3336 2.00000
156 -5.2933 2.00000
157 -5.2879 2.00000
158 -5.2782 2.00000
159 -5.2481 2.00000
160 -5.2338 2.00000
161 -5.2324 2.00000
162 -5.1765 2.00000
163 -5.1522 2.00000
164 -5.1301 2.00000
165 -5.1113 2.00000
166 -5.1054 2.00000
167 -5.0809 2.00000
168 -5.0105 2.00000
169 -4.9931 2.00000
170 -4.9620 2.00000
171 -4.9214 2.00000
172 -4.9193 2.00000
173 -4.8888 2.00000
174 -4.8552 2.00000
175 -4.8308 2.00000
176 -4.8239 2.00000
177 -4.7957 2.00000
178 -4.7672 2.00000
179 -4.7178 2.00000
180 -4.7003 2.00000
181 -4.6845 2.00000
182 -4.6570 2.00000
183 -4.6515 2.00000
184 -4.6243 2.00000
185 -4.5923 2.00000
186 -4.5666 2.00000
187 -4.5633 2.00000
188 -4.5433 2.00000
189 -4.5384 2.00000
190 -4.5250 2.00000
191 -4.4942 2.00000
192 -4.4572 2.00000
193 -4.4331 2.00000
194 -4.4202 2.00000
195 -4.4019 2.00000
196 -4.3867 2.00000
197 -4.3516 2.00000
198 -4.3339 2.00000
199 -4.3239 2.00000
200 -4.2761 2.00000
201 -4.2510 2.00000
202 -4.2263 2.00000
203 -4.1949 2.00000
204 -4.1706 2.00000
205 -4.1533 2.00000
206 -4.1455 2.00000
207 -4.1143 2.00000
208 -4.0874 2.00000
209 -4.0814 2.00000
210 -4.0626 2.00000
211 -4.0538 2.00000
212 -4.0310 2.00000
213 -3.9839 2.00000
214 -3.9432 2.00000
215 -3.9067 2.00000
216 -3.8821 2.00000
217 -3.8693 2.00000
218 -3.8099 2.00000
219 -3.7991 2.00000
220 -3.7806 2.00000
221 -3.7710 2.00000
222 -3.7581 2.00000
223 -3.7264 2.00000
224 -3.6972 2.00000
225 -3.6734 2.00000
226 -3.6486 2.00000
227 -3.6321 2.00000
228 -3.6136 2.00000
229 -3.6009 2.00000
230 -3.5881 2.00000
231 -3.5677 2.00000
232 -3.5548 2.00000
233 -3.5411 2.00000
234 -3.5113 2.00000
235 -3.4918 2.00000
236 -3.4439 2.00000
237 -3.4211 2.00000
238 -3.4124 2.00000
239 -3.3976 2.00000
240 -3.3711 2.00000
241 -3.3642 2.00000
242 -3.3385 2.00000
243 -3.2997 2.00000
244 -3.2863 2.00000
245 -3.2664 2.00000
246 -3.2190 2.00000
247 -3.2018 2.00000
248 -3.1859 2.00000
249 -3.1671 2.00000
250 -3.1518 2.00000
251 -3.1299 2.00000
252 -3.1042 2.00000
253 -3.0834 2.00000
254 -3.0705 2.00000
255 -3.0346 2.00000
256 -3.0161 2.00001
257 -2.9962 2.00001
258 -2.9644 2.00003
259 -2.9629 2.00003
260 -2.9558 2.00004
261 -2.9422 2.00006
262 -2.9055 2.00017
263 -2.8865 2.00029
264 -2.8745 2.00040
265 -2.8601 2.00058
266 -2.8086 2.00200
267 -2.7681 2.00478
268 -2.7410 2.00813
269 -2.7118 2.01364
270 -2.6699 2.02595
271 -2.6608 2.02936
272 -2.5927 2.05940
273 -2.5477 2.07091
274 -2.5413 2.07064
275 -2.5086 2.05631
276 -2.4886 2.03325
277 -2.4590 1.97185
278 -2.4528 1.95431
279 -2.4070 1.76611
280 -2.3928 1.68707
281 2.6559 -0.00000
282 3.1207 0.00000
283 3.6631 0.00000
284 4.0473 0.00000
285 4.3815 0.00000
286 4.4069 0.00000
287 4.4776 0.00000
288 4.5677 0.00000
289 4.6463 0.00000
290 4.8530 0.00000
291 4.9460 0.00000
292 5.0747 0.00000
293 5.1181 0.00000
294 5.2984 0.00000
295 5.3027 0.00000
296 5.3823 0.00000
297 5.4103 0.00000
298 5.4407 0.00000
299 5.5263 0.00000
300 5.5468 0.00000
301 5.5984 0.00000
302 5.7112 0.00000
303 5.7699 0.00000
304 5.8457 0.00000
305 5.8565 0.00000
306 5.9469 0.00000
307 6.0170 0.00000
308 6.0903 0.00000
309 6.1612 0.00000
310 6.2271 0.00000
311 6.2531 0.00000
312 6.2812 0.00000
313 6.3381 0.00000
314 6.3771 0.00000
315 6.4131 0.00000
316 6.4499 0.00000
317 6.4835 0.00000
318 6.4939 0.00000
319 6.5469 0.00000
320 6.5586 0.00000
321 6.6048 0.00000
322 6.6228 0.00000
323 6.6446 0.00000
324 6.6769 0.00000
325 6.7006 0.00000
326 6.7496 0.00000
327 6.7884 0.00000
328 6.7963 0.00000
329 6.8612 0.00000
330 6.8787 0.00000
331 6.9141 0.00000
332 6.9277 0.00000
333 6.9432 0.00000
334 6.9908 0.00000
335 7.0257 0.00000
336 7.0404 0.00000
337 7.0801 0.00000
338 7.0953 0.00000
339 7.1651 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1974 2.00000
2 -21.7492 2.00000
3 -21.6084 2.00000
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soft charge-density along one line, spin component 1
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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 57499.05915 57418.19759-68879.94497 13.41662 306.76866 -148.28821
Hartree 67589.15367 67194.59134-56743.24106 35.56277 300.12444 -40.71519
E(xc) -2611.13723 -2609.41849 -2610.90432 0.82299 -0.15280 -0.37728
Local ************************117732.65394 -24.73154 -609.77502 145.96553
n-local -803.21685 -795.76901 -778.81475 -9.20601 -0.63944 -3.92807
augment 336.90418 331.36713 328.83143 -0.40032 0.30462 3.13287
Kinetic 10557.10764 10467.79491 10427.09754 -8.41171 3.72832 47.24849
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.5407484 -25.9866751 -40.7249931 7.0528008 0.3587829 3.0381423
in kB -11.1930941 -18.7166854 -29.3318357 5.0797208 0.2584104 2.1881966
external PRESSURE = -19.7472050 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.556E+03 0.162E+02 0.109E+02 0.119E+02 -.364E-03 -.611E-04 0.342E-03
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0.109E+02 0.637E+02 -.128E+03 -.152E+02 -.796E+02 0.114E+03 0.538E+01 0.156E+02 0.124E+02 -.694E-03 -.342E-03 -.413E-03
0.553E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.510E+01 -.469E-03 -.301E-03 0.488E-03
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0.153E+02 0.213E+03 -.903E+03 -.212E+02 -.235E+03 0.919E+03 0.595E+01 0.223E+02 -.161E+02 0.118E-03 0.915E-04 -.211E-03
-.150E+02 -.616E+02 0.290E+03 0.184E+02 0.779E+02 -.299E+03 -.338E+01 -.163E+02 0.897E+01 -.107E-06 -.724E-04 -.293E-03
0.767E+02 0.125E+03 -.990E+03 -.894E+02 -.127E+03 0.102E+04 0.127E+02 0.244E+01 -.288E+02 0.108E-03 0.190E-03 0.423E-03
0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.124E-03 -.309E-03 0.126E-02
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0.624E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.158E+02 0.121E+02 0.138E+02 -.291E-03 0.114E-03 0.339E-03
-.444E+00 0.639E+01 -.490E+03 0.372E+00 -.215E+02 0.479E+03 0.910E-01 0.152E+02 0.107E+02 -.275E-03 0.666E-04 -.374E-03
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-.612E+02 -.365E+02 0.803E+02 0.763E+02 0.486E+02 -.933E+02 -.151E+02 -.119E+02 0.129E+02 -.343E-03 0.339E-03 -.490E-03
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0.448E+01 0.491E+02 0.702E+03 -.454E+01 -.641E+02 -.705E+03 0.157E+00 0.151E+02 0.362E+01 0.276E-03 0.327E-03 0.217E-03
0.486E+02 0.627E+02 -.184E+03 -.629E+02 -.762E+02 0.169E+03 0.133E+02 0.138E+02 0.173E+02 -.503E-03 0.289E-03 -.395E-03
0.119E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 -.565E-03 0.261E-03 0.391E-03
0.244E+02 0.155E+02 -.390E+03 -.345E+02 -.924E+01 0.402E+03 0.102E+02 -.625E+01 -.122E+02 -.675E-04 0.150E-03 -.626E-03
-.361E+02 0.227E+02 0.127E+03 0.458E+02 -.302E+02 -.112E+03 -.972E+01 0.739E+01 -.145E+02 -.660E-03 0.342E-05 -.846E-04
0.587E+02 -.120E+03 -.648E+03 -.767E+02 0.122E+03 0.629E+03 0.182E+02 -.209E+01 0.192E+02 0.544E-04 0.889E-06 -.416E-03
-.236E+02 -.527E+02 0.302E+03 0.293E+02 0.658E+02 -.313E+03 -.570E+01 -.131E+02 0.113E+02 -.124E-03 0.197E-03 -.225E-03
0.403E+02 -.137E+03 -.820E+03 -.128E+02 0.123E+03 0.817E+03 -.275E+02 0.146E+02 0.421E+01 -.359E-05 -.221E-03 0.543E-04
0.553E+02 0.101E+03 -.911E+03 -.622E+02 -.104E+03 0.924E+03 0.701E+01 0.326E+01 -.130E+02 -.279E-03 -.386E-03 0.936E-04
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0.836E+02 -.155E+03 -.694E+03 -.959E+02 0.180E+03 0.668E+03 0.122E+02 -.244E+02 0.253E+02 -.745E-04 -.660E-04 0.406E-04
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0.162E+03 -.123E+03 -.863E+03 -.196E+03 0.135E+03 0.849E+03 0.343E+02 -.115E+02 0.144E+02 -.571E-03 -.335E-03 0.260E-03
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-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.277E-05 0.858E-04 0.274E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.782E-04 -.131E-03 0.905E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.186E-04 -.570E-04 0.262E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.390E-04 -.241E-04 0.172E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.108E-04 0.109E-03 0.563E-04
-.307E+02 0.426E+02 -.300E+02 0.362E+02 -.460E+02 0.256E+02 -.542E+01 0.352E+01 0.440E+01 0.450E-04 -.225E-04 -.990E-04
0.466E+02 0.541E+02 -.951E+02 -.525E+02 -.588E+02 0.918E+02 0.585E+01 0.464E+01 0.332E+01 -.428E-04 0.329E-04 -.140E-04
0.508E+02 -.748E+02 -.148E+03 -.560E+02 0.812E+02 0.148E+03 0.528E+01 -.637E+01 0.223E+00 -.726E-05 0.367E-04 -.355E-04
-.259E+02 0.757E+02 -.160E+03 0.284E+02 -.835E+02 0.160E+03 -.247E+01 0.778E+01 -.356E+00 -.146E-04 0.281E-04 0.893E-04
0.265E+02 -.329E+01 -.197E+03 -.307E+02 0.598E+00 0.203E+03 0.418E+01 0.270E+01 -.652E+01 0.187E-04 -.235E-04 -.879E-05
-.800E+02 -.500E+02 -.152E+03 0.869E+02 0.551E+02 0.152E+03 -.669E+01 -.508E+01 -.135E+00 0.201E-03 0.503E-04 0.359E-04
-.162E+02 -.179E+02 -.195E+03 0.195E+02 0.181E+02 0.203E+03 -.330E+01 -.260E+00 -.764E+01 -.114E-03 -.481E-04 0.114E-04
0.483E+02 -.676E+02 -.203E+03 -.508E+02 0.714E+02 0.209E+03 0.259E+01 -.378E+01 -.687E+01 -.212E-04 -.349E-04 0.318E-04
-----------------------------------------------------------------------------------------------
-.966E+02 -.778E+02 0.553E+02 0.384E-12 0.128E-12 -.225E-11 0.966E+02 0.778E+02 -.552E+02 0.498E-03 -.604E-03 -.509E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.041854 0.036944 0.035214
3.59852 1.21201 7.19910 -0.070320 -0.054573 0.019641
2.94427 0.86784 14.27112 -0.029668 0.012556 -0.175515
0.93550 3.87752 3.50982 -0.018648 -0.011336 0.083782
0.86725 3.72603 10.84013 -0.225027 0.301522 -0.729887
3.38170 3.61775 5.35951 0.014272 0.014561 0.062836
3.33683 3.39066 12.57018 -0.143580 -0.148376 0.031191
1.21249 6.15458 8.95201 -0.050316 -0.169633 0.082272
3.65594 6.08705 7.18763 0.014683 0.020684 0.112847
3.08364 5.79158 14.36953 -0.165597 0.023577 -0.041684
1.06302 8.73520 3.43736 0.015815 -0.009669 0.085983
0.81718 8.54004 10.86348 0.247620 0.000968 -0.011961
3.46113 8.49872 5.35635 -0.001902 -0.048189 0.085266
3.31996 8.20227 12.61639 -0.017439 0.035082 0.192962
6.04509 1.69179 9.06343 0.064580 -0.090731 -0.237572
8.42924 0.96791 7.22369 0.074948 -0.004919 -0.016154
7.88251 1.21877 14.47843 0.020044 0.057942 0.102247
5.77098 3.59982 3.48316 0.015477 0.022969 0.068701
5.80366 4.14238 10.80307 -0.160953 0.900474 -0.310842
8.20936 3.39079 5.37960 0.035894 0.003713 0.098166
8.12421 3.45271 12.56233 0.029426 -0.079099 -0.027509
6.11699 6.61877 9.02632 -0.044669 -0.071267 0.096956
8.49158 5.89577 7.15046 -0.002467 0.028415 0.085376
7.92635 6.44598 15.32757 -0.141543 -0.089699 0.031571
5.84218 8.47711 3.46119 0.001859 0.012344 0.076516
5.70641 9.01642 10.85556 0.329118 -0.657196 0.438598
8.30775 8.28976 5.30811 0.003419 -0.013421 0.114122
8.14055 8.34985 12.78209 0.027577 -0.096441 0.011184
9.38588 3.80059 15.24892 -0.042950 -0.093607 0.085009
5.24083 2.20737 15.28997 0.045193 0.094774 0.144848
5.81964 4.91297 16.85870 -0.088900 -0.049343 -0.265042
0.65333 0.17188 2.42458 -0.009872 -0.012177 -0.030682
0.74994 0.30361 10.27605 -0.125301 0.022777 -0.115385
2.89341 2.36961 6.29161 -0.002012 0.037730 -0.016140
2.95340 1.81476 12.92182 0.065920 -0.000613 0.100059
1.46045 2.64167 2.52413 0.009018 0.008809 -0.040482
1.47769 2.71859 9.72552 -0.035035 -0.107702 -0.070178
4.03057 4.79419 6.27937 0.010669 -0.108231 -0.057732
3.41897 4.27762 13.92889 0.031938 0.045031 0.050915
4.48867 3.03385 4.31613 0.053951 -0.022521 -0.046129
4.32554 3.67707 11.26406 -0.399082 -0.667311 1.156109
2.12600 4.26732 4.55778 -0.070440 0.018961 -0.049523
1.88736 3.95462 12.04048 0.019368 -0.023075 -0.000401
2.56083 0.70821 8.35057 0.042661 -0.001963 -0.027511
1.45866 0.70806 14.92218 -0.037441 0.030089 -0.007943
0.09234 1.43359 7.87808 -0.023085 0.026877 -0.039225
8.73695 2.26463 15.42998 -0.023984 0.062337 -0.022801
0.45069 5.09392 2.57366 0.006551 -0.002874 -0.017081
0.64666 5.15975 10.10701 -0.247013 0.131222 -0.346427
2.96019 7.25541 6.28748 -0.023740 0.082836 -0.065918
3.61609 6.70318 13.12466 0.047110 -0.056482 -0.041726
1.57142 7.45479 2.50207 0.002923 -0.011519 -0.031460
1.35941 7.60751 9.65855 -0.018388 0.107358 0.104259
4.06550 9.69238 6.28906 0.018831 -0.060896 -0.038007
3.64216 9.20104 13.86791 0.003512 -0.046437 -0.058593
4.59993 7.91068 4.35144 0.055882 0.007751 -0.040856
4.24174 8.50351 11.33393 0.377151 0.231728 -0.456453
2.23129 9.13437 4.50555 -0.066765 0.021903 -0.050158
1.77378 8.46514 12.18279 -0.105790 0.010966 -0.106335
2.65578 5.64968 8.40041 0.024989 0.022423 -0.051040
0.23574 6.28246 7.66394 0.011519 0.049088 -0.047386
9.00457 5.28632 15.90148 -0.071502 0.045808 -0.011116
5.39286 9.64919 2.45196 0.025766 -0.019250 -0.025517
5.56414 0.80571 10.34677 0.077116 -0.046092 0.252963
7.92117 1.92295 6.01240 -0.025303 0.059636 -0.022387
7.60246 1.97177 13.04585 -0.005161 0.054080 -0.045438
6.29447 2.33133 2.54012 -0.008845 -0.005173 -0.030428
6.37552 3.18754 9.61375 0.058374 -0.050602 0.208640
8.52188 4.35878 6.64657 -0.010053 -0.108151 -0.088136
8.93966 4.19183 13.73393 -0.013792 0.048363 -0.096357
9.45771 3.23266 4.35854 0.091802 -0.017364 -0.077630
9.17844 3.20512 11.41567 1.030080 -0.325205 -1.646568
6.93539 3.97313 4.56129 -0.069738 0.019438 -0.049890
6.84208 4.26431 12.05140 -0.063664 0.031042 -0.003750
7.34988 0.97375 8.43341 -0.103730 0.030315 0.073904
6.46800 1.06354 15.31549 0.001495 -0.010326 -0.076018
4.90850 1.83569 7.92020 0.045542 0.017489 0.061742
3.79905 1.49110 15.52361 0.032057 -0.003588 0.023089
5.35614 4.78866 2.48025 0.012523 0.009224 -0.043613
5.68422 5.66589 10.26642 -0.210001 0.027707 -0.320448
8.00619 6.80270 5.89388 -0.017849 0.077451 -0.067121
8.04438 7.01196 13.76368 0.018044 0.066937 -0.054998
6.33458 7.19421 2.52223 0.011520 0.003949 -0.027911
6.27448 8.11851 9.63065 -0.023944 0.122496 -0.050935
8.62408 9.22829 6.60010 0.003998 -0.068874 -0.054469
8.56192 9.54400 13.94492 0.051380 0.038431 -0.038861
9.55504 8.15649 4.28762 0.092713 -0.006315 -0.070900
9.08290 8.09782 11.38952 -1.033118 0.303823 2.154633
7.03777 8.88650 4.49301 -0.084937 0.050194 -0.073005
6.70778 8.84428 12.16514 0.025205 0.020722 0.043907
7.51958 6.08489 8.43223 -0.011104 -0.011833 -0.020256
6.46186 5.75290 15.57669 0.239626 0.071880 0.058223
5.02470 6.66391 7.83341 -0.031548 0.017511 -0.076661
3.94431 5.89987 15.74639 -0.033813 0.234082 0.378560
5.36289 3.41823 16.34907 0.070017 -0.110970 -0.081343
5.25738 2.71138 13.71451 -0.003775 -0.024594 -0.054327
8.17374 7.66808 16.40054 0.023621 -0.045269 -0.008499
1.16839 3.60631 15.76237 0.027651 0.012399 0.007462
1.56892 6.33724 14.64443 -0.049665 0.011919 -0.083409
7.05493 4.54810 17.91298 0.145902 -0.107189 0.119002
4.76812 5.64836 17.93021 0.132646 -0.005476 0.050889
0.96103 1.11568 2.52083 -0.000585 -0.002833 0.004584
1.90207 2.92574 1.70741 0.006976 -0.012116 0.017270
0.89076 5.98822 2.57460 -0.000369 -0.007407 0.009830
2.00258 7.70348 1.66802 0.001006 -0.010328 0.033022
5.72800 0.84158 2.53904 0.001617 -0.012681 -0.013104
6.67070 2.59686 1.68494 0.001313 -0.006031 0.022127
5.73064 5.71084 2.54542 0.005962 -0.006039 0.007110
6.72419 7.44694 1.66909 0.007739 -0.013670 0.029320
5.94973 2.25541 13.18530 0.041290 0.028810 -0.034908
0.77355 0.15294 14.50243 -0.007284 -0.012148 -0.016928
7.54015 8.40357 16.34808 0.037454 0.036717 0.037238
1.44283 2.66721 15.79111 0.041126 -0.014598 0.010303
1.09339 5.99866 15.42498 -0.034662 0.009583 0.008296
7.81178 5.15194 17.91152 0.222900 0.031682 -0.010484
5.17218 5.66888 18.81354 0.006889 -0.052083 0.082870
3.61060 6.36071 16.53912 0.034953 -0.040595 -0.184462
-----------------------------------------------------------------------------------
total drift: 0.009060 -0.003156 0.041023
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4110419582 eV
energy without entropy= -846.5547177962 energy(sigma->0) = -846.45893390
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.982 0.499 2.111
4 0.627 0.982 0.504 2.113
5 0.625 0.999 0.533 2.157
6 0.619 0.975 0.509 2.103
7 0.608 0.933 0.478 2.019
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.998 0.512 2.142
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.516 2.120
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.527 2.153
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.472 2.037
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.931 0.456 2.004
25 0.629 0.983 0.501 2.112
26 0.616 0.968 0.504 2.087
27 0.617 0.981 0.519 2.116
28 0.597 0.880 0.422 1.900
29 0.623 0.956 0.475 2.053
30 0.622 0.966 0.488 2.076
31 0.611 0.925 0.455 1.991
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.238 2.967 0.006 4.211
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.008 0.006 4.252
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.220
42 1.234 2.991 0.005 4.230
43 1.239 3.004 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.237 2.994 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.982 0.007 4.230
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.953 0.006 4.199
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 1.242 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 3.000 0.007 4.248
71 1.230 3.005 0.005 4.240
72 1.233 3.020 0.006 4.258
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.240 2.951 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.007 4.223
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.962 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.950 0.005 4.194
89 1.233 2.993 0.005 4.232
90 1.229 2.983 0.004 4.217
91 1.231 3.009 0.005 4.245
92 1.239 2.968 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.240 2.988 0.010 4.238
95 1.227 2.998 0.004 4.229
96 1.246 2.978 0.011 4.235
97 1.244 2.952 0.011 4.207
98 1.246 2.958 0.011 4.215
99 1.243 2.964 0.011 4.218
100 1.245 2.952 0.011 4.208
101 1.249 2.944 0.011 4.204
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.155
114 0.151 0.006 0.000 0.157
115 0.154 0.006 0.000 0.161
116 0.155 0.006 0.000 0.161
117 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 108.13 239.28 16.09 363.51
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): 1088.215
User time (sec): 869.512
System time (sec): 218.703
Elapsed time (sec): 1089.023
Maximum memory used (kb): 950084.
Average memory used (kb): N/A
Minor page faults: 342225
Major page faults: 0
Voluntary context switches: 25557