iterations/neb0_image07_iter68_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 21:18:22
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 0.090 0.609- 55 1.63 45 1.63 35 1.64 78 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.59 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 0.341 0.347 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.595 0.614- 39 1.61 99 1.63 51 1.63 94 1.63
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.842 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.125 0.618- 66 1.65 47 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 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 0.660 0.654- 92 1.63 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 0.836 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.539 0.227 0.653- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.596 0.505 0.719- 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 0.187 0.552- 3 1.64 7 1.65
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.352 0.440 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 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 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.372 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 0.945 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 0.868 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.924 0.542 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 0.781 0.202 0.557- 21 1.64 17 1.65
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.430 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 0.108 0.654- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.391 0.152 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.825 0.719 0.588- 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 0.664 0.588 0.664- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.606 0.673- 117 0.99 10 1.63
95 0.551 0.350 0.698- 30 1.61 31 1.64
96 0.540 0.278 0.585- 110 0.98 30 1.66
97 0.837 0.786 0.700- 112 0.97 24 1.64
98 0.120 0.369 0.673- 113 0.98 29 1.62
99 0.161 0.650 0.625- 114 0.98 10 1.63
100 0.722 0.466 0.764- 115 0.97 31 1.66
101 0.490 0.582 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 0.080 0.016 0.619- 45 0.98
112 0.772 0.861 0.697- 97 0.97
113 0.147 0.273 0.674- 98 0.98
114 0.112 0.615 0.658- 99 0.98
115 0.800 0.528 0.766- 100 0.97
116 0.529 0.583 0.804- 101 0.97
117 0.371 0.654 0.707- 94 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.302387300 0.089523350 0.609047180
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341402120 0.347467490 0.536684230
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.316603200 0.595059970 0.613578350
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340708800 0.841897530 0.538743310
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809512920 0.124728190 0.617961750
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833804520 0.353896560 0.536223790
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.812818670 0.660203350 0.654335030
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835677920 0.856320920 0.545658510
0.962948320 0.389094110 0.651059780
0.538528490 0.226512380 0.652776190
0.595563420 0.504596460 0.719190120
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.302991170 0.186676810 0.552046410
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.351914920 0.439875570 0.594575290
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193587000 0.406089670 0.513900620
0.262802610 0.072679470 0.356440280
0.150040340 0.072818340 0.637169080
0.009476160 0.147120430 0.336272340
0.897119560 0.231825980 0.658368340
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.371845770 0.688232100 0.560444270
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373913620 0.944783730 0.591643980
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181788680 0.867987330 0.519906040
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.924120720 0.541824270 0.678751330
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780664650 0.201682510 0.556606920
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917834350 0.429885680 0.586133420
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702057890 0.437591320 0.514490550
0.754273190 0.099930330 0.359976310
0.664415140 0.108456940 0.653551250
0.503729170 0.188385610 0.338070050
0.390681290 0.152203280 0.662732520
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825228600 0.719333600 0.587527460
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.878686320 0.979149060 0.595113160
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688306620 0.907689030 0.519326510
0.771688900 0.624455430 0.359925960
0.663540780 0.588385420 0.664342230
0.515654500 0.683876040 0.334365410
0.405236120 0.606315810 0.672527160
0.550790350 0.350364510 0.697923500
0.540190830 0.277685350 0.585313420
0.837407110 0.786147040 0.699850110
0.120032480 0.369466120 0.672731570
0.160834980 0.649956370 0.624923340
0.721545660 0.466214710 0.764410760
0.489746040 0.581734080 0.765437640
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
0.610989500 0.230588020 0.562640530
0.080190850 0.015821520 0.618977180
0.772084210 0.861376170 0.697105940
0.147475370 0.272715830 0.673964790
0.112257520 0.615489160 0.658412890
0.799502290 0.527732520 0.765577690
0.529025280 0.582688210 0.803611250
0.371267990 0.654258330 0.706763850
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
0.30238730 0.08952335 0.60904718
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34140212 0.34746749 0.53668423
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31660320 0.59505997 0.61357835
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34070880 0.84189753 0.53874331
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80951292 0.12472819 0.61796175
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83380452 0.35389656 0.53622379
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81281867 0.66020335 0.65433503
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83567792 0.85632092 0.54565851
0.96294832 0.38909411 0.65105978
0.53852849 0.22651238 0.65277619
0.59556342 0.50459646 0.71919012
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30299117 0.18667681 0.55204641
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35191492 0.43987557 0.59457529
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19358700 0.40608967 0.51390062
0.26280261 0.07267947 0.35644028
0.15004034 0.07281834 0.63716908
0.00947616 0.14712043 0.33627234
0.89711956 0.23182598 0.65836834
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37184577 0.68823210 0.56044427
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37391362 0.94478373 0.59164398
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18178868 0.86798733 0.51990604
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92412072 0.54182427 0.67875133
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78066465 0.20168251 0.55660692
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91783435 0.42988568 0.58613342
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70205789 0.43759132 0.51449055
0.75427319 0.09993033 0.35997631
0.66441514 0.10845694 0.65355125
0.50372917 0.18838561 0.33807005
0.39068129 0.15220328 0.66273252
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82522860 0.71933360 0.58752746
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87868632 0.97914906 0.59511316
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68830662 0.90768903 0.51932651
0.77168890 0.62445543 0.35992596
0.66354078 0.58838542 0.66434223
0.51565450 0.68387604 0.33436541
0.40523612 0.60631581 0.67252716
0.55079035 0.35036451 0.69792350
0.54019083 0.27768535 0.58531342
0.83740711 0.78614704 0.69985011
0.12003248 0.36946612 0.67273157
0.16083498 0.64995637 0.62492334
0.72154566 0.46621471 0.76441076
0.48974604 0.58173408 0.76543764
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
0.61098950 0.23058802 0.56264053
0.08019085 0.01582152 0.61897718
0.77208421 0.86137617 0.69710594
0.14747537 0.27271583 0.67396479
0.11225752 0.61548916 0.65841289
0.79950229 0.52773252 0.76557769
0.52902528 0.58268821 0.80361125
0.37126799 0.65425833 0.70676385
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94655862 0.87234417 14.26856244
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.32673151 3.38583441 12.57326640
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.08508289 5.79845477 14.37471724
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.31997557 8.20371894 12.62150587
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88815294 1.21539140 14.47741013
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12485806 3.44848133 12.56247936
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92036522 6.43323271 15.32955170
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14311307 8.34426507 12.78351296
9.38327657 3.79145752 15.25282019
5.24759394 2.20720911 15.29303169
5.80336054 4.91694938 16.84895599
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95244292 1.81903857 12.93316664
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.42917159 4.28628831 13.92951963
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88637368 3.95706769 12.03949928
2.56083273 0.70821201 8.35056882
1.46204109 0.70956521 14.92739331
0.09233874 1.43358855 7.87808077
8.74182007 2.25898653 15.42404279
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.62338417 6.70635382 13.12990902
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64353397 9.20627500 13.86084584
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77140707 8.45794630 12.18019234
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00492801 5.27970907 15.90156896
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60704616 1.96525892 13.04000881
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94367161 4.18894363 13.73174620
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84107674 4.26402985 12.05331997
7.34987933 0.97375311 8.43340980
6.47427374 1.05683913 15.31118955
4.90849823 1.83568967 7.92019695
3.80692351 1.48311747 15.52628540
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04129155 7.00941679 13.76440532
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56220068 9.54114177 13.94212068
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70707996 8.84481237 12.16661529
7.51958358 6.08489354 8.43223021
6.46575369 5.73341582 15.56399717
5.02470246 6.66390697 7.83340583
3.94875043 5.90813527 15.75575110
5.36707742 3.41406390 16.35072842
5.26379231 2.70585491 13.71253550
8.15996285 7.66046832 16.39586443
1.16963490 3.60019610 15.76053995
1.56722751 6.33338286 14.64050403
7.03097181 4.54294532 17.90837067
4.77224213 5.66860303 17.93242809
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
5.95367720 2.24692346 13.18136229
0.78140530 0.15416995 14.50119930
7.52343561 8.39352504 16.33157489
1.43704720 2.65743032 15.78943143
1.09387320 5.99752333 15.42508649
7.79060615 5.14239455 17.93570914
5.15499162 5.67790038 18.82674721
3.61775410 6.37530253 16.55783731
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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) : 0.4238044E+04 (-0.2386348E+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 = 46046.95582353
-Hartree energ DENC = -76153.10142488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08195918
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01780336
eigenvalues EBANDS = -1928.93424533
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.04422555 eV
energy without entropy = 4238.06202891 energy(sigma->0) = 4238.05016000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667026E+04 (-0.4568862E+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 = 46046.95582353
-Hartree energ DENC = -76153.10142488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08195918
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01509507
eigenvalues EBANDS = -6595.99363787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.98226856 eV
energy without entropy = -428.99736363 energy(sigma->0) = -428.98730025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138269E+03 (-0.5116322E+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 = 46046.95582353
-Hartree energ DENC = -76153.10142488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08195918
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15797778
eigenvalues EBANDS = -7109.96341342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.80916141 eV
energy without entropy = -942.96713918 energy(sigma->0) = -942.86182067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1223287E+02 (-0.1218824E+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 = 46046.95582353
-Hartree energ DENC = -76153.10142488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08195918
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16648163
eigenvalues EBANDS = -7122.20478412
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.04202825 eV
energy without entropy = -955.20850988 energy(sigma->0) = -955.09752213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3952563E+00 (-0.3947253E+00)
number of electron 560.0000203 magnetization
augmentation part 51.8907902 magnetization
Broyden mixing:
rms(total) = 0.81250E+01 rms(broyden)= 0.81193E+01
rms(prec ) = 0.84377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -76153.10142488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08195918
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16527082
eigenvalues EBANDS = -7122.59882962
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.43728456 eV
energy without entropy = -955.60255539 energy(sigma->0) = -955.49237484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1078950E+03 (-0.4709115E+02)
number of electron 560.0000176 magnetization
augmentation part 42.2559579 magnetization
Broyden mixing:
rms(total) = 0.37630E+01 rms(broyden)= 0.37606E+01
rms(prec ) = 0.37971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
1.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -77482.07050619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.90051714
PAW double counting = 45885.21161136 -45488.58112038
entropy T*S EENTRO = 0.08015319
eigenvalues EBANDS = -5745.75597841
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.54232878 eV
energy without entropy = -847.62248197 energy(sigma->0) = -847.56904651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.7117514E+00 (-0.1495337E+01)
number of electron 560.0000176 magnetization
augmentation part 41.5719655 magnetization
Broyden mixing:
rms(total) = 0.14855E+01 rms(broyden)= 0.14852E+01
rms(prec ) = 0.15149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2489 1.3313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -77699.03906690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.05160957
PAW double counting = 65431.13043882 -65034.18493455
entropy T*S EENTRO = 0.11330562
eigenvalues EBANDS = -5539.57492441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83057733 eV
energy without entropy = -846.94388295 energy(sigma->0) = -846.86834587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.2610636E+00 (-0.2541541E+00)
number of electron 560.0000178 magnetization
augmentation part 41.7883308 magnetization
Broyden mixing:
rms(total) = 0.59892E+00 rms(broyden)= 0.59883E+00
rms(prec ) = 0.61786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4792
1.0781 1.0781 2.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -77810.19305990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.16531302
PAW double counting = 75991.46043881 -75594.53677543
entropy T*S EENTRO = 0.01172922
eigenvalues EBANDS = -5432.15015395
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56951371 eV
energy without entropy = -846.58124293 energy(sigma->0) = -846.57342345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.1172200E+00 (-0.6938001E-01)
number of electron 560.0000177 magnetization
augmentation part 41.7117939 magnetization
Broyden mixing:
rms(total) = 0.13956E+00 rms(broyden)= 0.13938E+00
rms(prec ) = 0.15677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4348
2.4909 1.2199 0.9335 1.0948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -77921.72708397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15495393
PAW double counting = 82524.27515986 -82127.89192291
entropy T*S EENTRO = 0.04849698
eigenvalues EBANDS = -5324.98489208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45229367 eV
energy without entropy = -846.50079065 energy(sigma->0) = -846.46845933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) :-0.1164639E-01 (-0.2098154E-01)
number of electron 560.0000173 magnetization
augmentation part 41.6764247 magnetization
Broyden mixing:
rms(total) = 0.17206E+00 rms(broyden)= 0.17129E+00
rms(prec ) = 0.19368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2161
2.5117 1.2438 1.0821 0.8431 0.3996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -77965.03317927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34099375
PAW double counting = 83120.00029132 -82723.64267590
entropy T*S EENTRO = 0.10053515
eigenvalues EBANDS = -5282.90289962
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46394005 eV
energy without entropy = -846.56447521 energy(sigma->0) = -846.49745177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.5783564E-01 (-0.3852088E-02)
number of electron 560.0000176 magnetization
augmentation part 41.6752273 magnetization
Broyden mixing:
rms(total) = 0.11420E+00 rms(broyden)= 0.11396E+00
rms(prec ) = 0.12586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1139
2.5413 1.2516 1.0926 0.6345 0.5816 0.5816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -77966.13855509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41979043
PAW double counting = 83072.75815498 -82676.38110458
entropy T*S EENTRO = 0.12639823
eigenvalues EBANDS = -5281.86378290
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40610441 eV
energy without entropy = -846.53250264 energy(sigma->0) = -846.44823716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.7373670E-02 (-0.1410056E-01)
number of electron 560.0000175 magnetization
augmentation part 41.6776858 magnetization
Broyden mixing:
rms(total) = 0.13454E+00 rms(broyden)= 0.13370E+00
rms(prec ) = 0.16057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
2.5545 1.4601 1.0550 0.9069 0.9069 0.3158 0.3158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -77973.26182833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50915516
PAW double counting = 83020.63121551 -82624.22761714
entropy T*S EENTRO = 0.12048633
eigenvalues EBANDS = -5274.85788413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41347808 eV
energy without entropy = -846.53396441 energy(sigma->0) = -846.45364019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.2025020E-01 (-0.3377392E-02)
number of electron 560.0000175 magnetization
augmentation part 41.6793909 magnetization
Broyden mixing:
rms(total) = 0.78770E-01 rms(broyden)= 0.77835E-01
rms(prec ) = 0.90388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0212
2.5751 1.5301 1.0606 0.9988 0.9988 0.3969 0.3969 0.2127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -77984.09519618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60398121
PAW double counting = 82810.30186046 -82413.85086266
entropy T*S EENTRO = 0.13556111
eigenvalues EBANDS = -5264.16156634
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39322788 eV
energy without entropy = -846.52878899 energy(sigma->0) = -846.43841492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) : 0.4860993E-02 (-0.3410555E-02)
number of electron 560.0000175 magnetization
augmentation part 41.6779091 magnetization
Broyden mixing:
rms(total) = 0.34703E-01 rms(broyden)= 0.34488E-01
rms(prec ) = 0.46349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0424
2.5416 2.1114 0.9637 0.9637 0.8836 0.8836 0.4071 0.4071 0.2201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -77993.62043306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68406167
PAW double counting = 82687.14608105 -82290.66382592
entropy T*S EENTRO = 0.13952513
eigenvalues EBANDS = -5254.74677027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38836689 eV
energy without entropy = -846.52789202 energy(sigma->0) = -846.43487526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1217112E-02 (-0.2431125E-02)
number of electron 560.0000176 magnetization
augmentation part 41.6782624 magnetization
Broyden mixing:
rms(total) = 0.56247E-01 rms(broyden)= 0.55953E-01
rms(prec ) = 0.70217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0463
2.5672 2.1668 1.0423 1.0423 0.9787 0.8652 0.8652 0.3666 0.3666 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -78006.70791941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76320615
PAW double counting = 82456.83193629 -82060.29788810
entropy T*S EENTRO = 0.14360000
eigenvalues EBANDS = -5241.79307922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38714978 eV
energy without entropy = -846.53074978 energy(sigma->0) = -846.43501644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.2922801E-02 (-0.8839074E-03)
number of electron 560.0000175 magnetization
augmentation part 41.6774521 magnetization
Broyden mixing:
rms(total) = 0.43879E-01 rms(broyden)= 0.43775E-01
rms(prec ) = 0.52360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0660
2.5074 2.5074 1.1309 1.1309 1.0598 1.0598 0.6989 0.6989 0.3640 0.3640
0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -78015.61132832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81224775
PAW double counting = 82412.74576435 -82016.19386347
entropy T*S EENTRO = 0.14492864
eigenvalues EBANDS = -5232.95497044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38422697 eV
energy without entropy = -846.52915562 energy(sigma->0) = -846.43253652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.9000025E-04 (-0.5769091E-03)
number of electron 560.0000175 magnetization
augmentation part 41.6771713 magnetization
Broyden mixing:
rms(total) = 0.36321E-01 rms(broyden)= 0.36298E-01
rms(prec ) = 0.43072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0338
2.6443 2.4300 1.1798 1.1798 1.0689 1.0689 0.7222 0.7222 0.3629 0.3629
0.4603 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -78025.19519942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86107489
PAW double counting = 82363.21396185 -81966.64211000
entropy T*S EENTRO = 0.14547238
eigenvalues EBANDS = -5223.44033119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38413697 eV
energy without entropy = -846.52960935 energy(sigma->0) = -846.43262777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) :-0.6176502E-05 (-0.3098038E-03)
number of electron 560.0000175 magnetization
augmentation part 41.6778314 magnetization
Broyden mixing:
rms(total) = 0.13471E-01 rms(broyden)= 0.13262E-01
rms(prec ) = 0.18409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0551
2.8382 2.5786 1.1738 1.1738 1.1304 1.1304 0.8009 0.8009 0.5796 0.5796
0.3632 0.3632 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -78029.83589947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88192875
PAW double counting = 82373.62380215 -81977.04642663
entropy T*S EENTRO = 0.14476993
eigenvalues EBANDS = -5218.82531239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38414315 eV
energy without entropy = -846.52891308 energy(sigma->0) = -846.43239980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2363063E-02 (-0.2110617E-03)
number of electron 560.0000175 magnetization
augmentation part 41.6780937 magnetization
Broyden mixing:
rms(total) = 0.12376E-01 rms(broyden)= 0.12321E-01
rms(prec ) = 0.16880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
3.1503 2.6063 1.3827 1.3827 1.2089 1.2089 0.7830 0.7830 0.7730 0.7730
0.3638 0.3638 0.4452 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -78037.63197391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90989327
PAW double counting = 82356.97826693 -81960.38997676
entropy T*S EENTRO = 0.14653154
eigenvalues EBANDS = -5211.07224180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38650621 eV
energy without entropy = -846.53303776 energy(sigma->0) = -846.43535006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3454200E-02 (-0.1558550E-03)
number of electron 560.0000175 magnetization
augmentation part 41.6773139 magnetization
Broyden mixing:
rms(total) = 0.91354E-02 rms(broyden)= 0.91007E-02
rms(prec ) = 0.11351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
3.8088 2.6112 2.2451 1.0922 1.0922 1.0138 1.0138 0.8033 0.8033 0.7297
0.7297 0.3636 0.3636 0.4531 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -78045.71015176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93464409
PAW double counting = 82390.44497912 -81993.85699067
entropy T*S EENTRO = 0.14696913
eigenvalues EBANDS = -5203.02240486
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38996041 eV
energy without entropy = -846.53692955 energy(sigma->0) = -846.43895012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.2723897E-02 (-0.8563698E-04)
number of electron 560.0000175 magnetization
augmentation part 41.6767561 magnetization
Broyden mixing:
rms(total) = 0.12713E-01 rms(broyden)= 0.12674E-01
rms(prec ) = 0.14770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
4.1127 2.6284 2.1959 1.1148 1.1148 0.8156 0.8156 0.9919 0.9113 0.9113
0.7497 0.7497 0.3636 0.3636 0.4572 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -78050.82862663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94962482
PAW double counting = 82422.14327233 -82025.55854507
entropy T*S EENTRO = 0.14699819
eigenvalues EBANDS = -5197.91840247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39268431 eV
energy without entropy = -846.53968250 energy(sigma->0) = -846.44168371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1114204E-02 (-0.5486157E-04)
number of electron 560.0000175 magnetization
augmentation part 41.6764168 magnetization
Broyden mixing:
rms(total) = 0.45623E-02 rms(broyden)= 0.45062E-02
rms(prec ) = 0.55177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
4.8848 2.6381 2.2593 1.1856 1.1856 1.1324 1.1324 0.7933 0.7933 0.8565
0.7306 0.7306 0.6919 0.3636 0.3636 0.4542 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -78052.99993122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95336837
PAW double counting = 82418.68068094 -82022.09723946
entropy T*S EENTRO = 0.14787972
eigenvalues EBANDS = -5195.75155137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39379851 eV
energy without entropy = -846.54167823 energy(sigma->0) = -846.44309175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1271323E-02 (-0.1136430E-04)
number of electron 560.0000175 magnetization
augmentation part 41.6761943 magnetization
Broyden mixing:
rms(total) = 0.27224E-02 rms(broyden)= 0.27146E-02
rms(prec ) = 0.33454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
5.7823 2.6664 2.4916 1.3747 1.3747 1.1320 1.1320 0.8896 0.8896 0.7652
0.7652 0.7746 0.7746 0.6430 0.3636 0.3636 0.4575 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -78054.98836883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95656336
PAW double counting = 82419.71390066 -82023.13226376
entropy T*S EENTRO = 0.14803846
eigenvalues EBANDS = -5193.76593425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39506984 eV
energy without entropy = -846.54310830 energy(sigma->0) = -846.44441599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.7562813E-03 (-0.3584189E-05)
number of electron 560.0000175 magnetization
augmentation part 41.6762601 magnetization
Broyden mixing:
rms(total) = 0.19852E-02 rms(broyden)= 0.19839E-02
rms(prec ) = 0.24169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
6.6202 2.9216 2.5651 1.5595 1.5595 1.1354 1.1354 1.0031 1.0031 0.7717
0.7717 0.8170 0.7203 0.7203 0.6821 0.3636 0.3636 0.2031 0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -78056.03469786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95542279
PAW double counting = 82424.31272179 -82027.73234802
entropy T*S EENTRO = 0.14799692
eigenvalues EBANDS = -5192.71791627
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39582612 eV
energy without entropy = -846.54382304 energy(sigma->0) = -846.44515843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.4642613E-03 (-0.3040919E-05)
number of electron 560.0000175 magnetization
augmentation part 41.6763467 magnetization
Broyden mixing:
rms(total) = 0.92446E-03 rms(broyden)= 0.91618E-03
rms(prec ) = 0.11333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
7.1707 3.0746 2.5708 1.9632 1.5438 1.0008 1.0008 1.1288 1.1288 0.7901
0.7901 0.9845 0.8838 0.7227 0.7227 0.6776 0.3636 0.3636 0.2031 0.4565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -78056.54510900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95374174
PAW double counting = 82425.46976141 -82028.89018458
entropy T*S EENTRO = 0.14802300
eigenvalues EBANDS = -5192.20551747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39629038 eV
energy without entropy = -846.54431338 energy(sigma->0) = -846.44563138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1757339E-03 (-0.1456351E-05)
number of electron 560.0000175 magnetization
augmentation part 41.6762972 magnetization
Broyden mixing:
rms(total) = 0.62166E-03 rms(broyden)= 0.61706E-03
rms(prec ) = 0.73848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
7.2354 3.3555 2.5759 1.9692 1.9692 1.0630 1.0630 1.0588 1.0588 0.9606
0.9606 0.7897 0.7897 0.8557 0.7253 0.7253 0.6755 0.3636 0.3636 0.2031
0.4565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -78056.65880366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95379493
PAW double counting = 82423.46287716 -82026.88302917
entropy T*S EENTRO = 0.14801801
eigenvalues EBANDS = -5192.09231790
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39646611 eV
energy without entropy = -846.54448412 energy(sigma->0) = -846.44580545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.6424060E-04 (-0.7139886E-06)
number of electron 560.0000175 magnetization
augmentation part 41.6763159 magnetization
Broyden mixing:
rms(total) = 0.50678E-03 rms(broyden)= 0.50337E-03
rms(prec ) = 0.61014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
7.6219 3.5667 2.5942 2.1117 2.1117 1.1853 1.1853 1.1221 1.1221 0.9711
0.9711 0.9078 0.9078 0.7886 0.7886 0.7373 0.7373 0.6778 0.3636 0.3636
0.2031 0.4565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -78056.63014462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95339771
PAW double counting = 82423.47358575 -82026.89346568
entropy T*S EENTRO = 0.14792875
eigenvalues EBANDS = -5192.12082678
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39653035 eV
energy without entropy = -846.54445910 energy(sigma->0) = -846.44583994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3163350E-04 (-0.3418529E-06)
number of electron 560.0000175 magnetization
augmentation part 41.6763151 magnetization
Broyden mixing:
rms(total) = 0.37562E-03 rms(broyden)= 0.37524E-03
rms(prec ) = 0.43151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4253
7.6573 3.5412 2.5503 2.4019 1.6933 1.6933 1.1823 1.1823 1.0172 1.0172
1.0366 0.9814 0.9814 0.7836 0.7836 0.7356 0.7356 0.7347 0.6854 0.3636
0.3636 0.2031 0.4565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -78056.67336706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95379083
PAW double counting = 82422.99622521 -82026.41590076
entropy T*S EENTRO = 0.14792529
eigenvalues EBANDS = -5192.07823002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39656199 eV
energy without entropy = -846.54448727 energy(sigma->0) = -846.44587042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1008301E-04 (-0.1368571E-06)
number of electron 560.0000175 magnetization
augmentation part 41.6763096 magnetization
Broyden mixing:
rms(total) = 0.22417E-03 rms(broyden)= 0.22169E-03
rms(prec ) = 0.26478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
7.8897 3.9998 2.4354 2.4354 1.8755 1.8755 1.3999 1.3999 0.9981 0.9981
1.0648 1.0648 0.7818 0.7818 0.8706 0.8706 0.8606 0.7393 0.7393 0.6799
0.3636 0.3636 0.2031 0.4565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -78056.67496558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95390050
PAW double counting = 82422.26179507 -82025.68138049
entropy T*S EENTRO = 0.14792755
eigenvalues EBANDS = -5192.07684364
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39657207 eV
energy without entropy = -846.54449962 energy(sigma->0) = -846.44588125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.9588221E-05 (-0.8800513E-07)
number of electron 560.0000175 magnetization
augmentation part 41.6763096 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.95582353
-Hartree energ DENC = -78056.66212940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95387035
PAW double counting = 82422.29342769 -82025.71298141
entropy T*S EENTRO = 0.14788387
eigenvalues EBANDS = -5192.08964727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39658166 eV
energy without entropy = -846.54446553 energy(sigma->0) = -846.44587628
--------------------------------------------------------------------------------------------------------
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 -90.0941 2 -90.1070 3 -90.1353 4 -89.9197 5 -89.9294
6 -90.1026 7 -90.2380 8 -90.0395 9 -90.0548 10 -89.7060
11 -89.9193 12 -90.2167 13 -90.0993 14 -90.0480 15 -90.2066
16 -90.0731 17 -90.9683 18 -89.9229 19 -90.1538 20 -90.0754
21 -90.2387 22 -89.9888 23 -89.9949 24 -90.5140 25 -89.9242
26 -90.3052 27 -90.0867 28 -91.0906 29 -90.6251 30 -90.4657
31 -90.2889 32 -75.4747 33 -76.0840 34 -75.9824 35 -76.0519
36 -76.4667 37 -75.9468 38 -75.9730 39 -75.5786 40 -75.9863
41 -76.0692 42 -76.0072 43 -75.7076 44 -75.9736 45 -76.2193
46 -75.9560 47 -76.5441 48 -75.4564 49 -75.9164 50 -75.9316
51 -75.9027 52 -76.4534 53 -76.0654 54 -75.9923 55 -76.1134
56 -75.9924 57 -76.0819 58 -76.0024 59 -76.1635 60 -75.9327
61 -75.9119 62 -76.3698 63 -75.4637 64 -76.2465 65 -75.9493
66 -76.6897 67 -76.4986 68 -76.1790 69 -75.9506 70 -76.3723
71 -76.0089 72 -76.1804 73 -76.0011 74 -76.2888 75 -76.0080
76 -76.4956 77 -76.0543 78 -76.1762 79 -75.4605 80 -75.8390
81 -75.9286 82 -76.3218 83 -76.5043 84 -75.9599 85 -75.9823
86 -76.7025 87 -76.0183 88 -76.3129 89 -76.0139 90 -76.2123
91 -75.9367 92 -75.9640 93 -75.9423 94 -76.0883 95 -76.2523
96 -76.2673 97 -76.1681 98 -76.1919 99 -75.7580 100 -75.7412
101 -76.0881 102 -38.9533 103 -40.6962 104 -38.9664 105 -40.6762
106 -38.9356 107 -40.7216 108 -38.9531 109 -40.7296 110 -40.2186
111 -40.2230 112 -40.4491 113 -40.0625 114 -39.8949 115 -40.0910
116 -40.2684 117 -39.9814
E-fermi : -2.3051 XC(G=0): -6.1296 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1838 2.00000
2 -21.6772 2.00000
3 -21.6272 2.00000
4 -21.5179 2.00000
5 -21.4935 2.00000
6 -21.3790 2.00000
7 -21.3656 2.00000
8 -21.3446 2.00000
9 -21.3127 2.00000
10 -21.2779 2.00000
11 -21.2633 2.00000
12 -21.2484 2.00000
13 -21.2019 2.00000
14 -21.1064 2.00000
15 -21.0751 2.00000
16 -20.9633 2.00000
17 -20.9236 2.00000
18 -20.8982 2.00000
19 -20.8508 2.00000
20 -20.8034 2.00000
21 -20.7674 2.00000
22 -20.7610 2.00000
23 -20.7471 2.00000
24 -20.6887 2.00000
25 -20.5969 2.00000
26 -20.5079 2.00000
27 -20.4467 2.00000
28 -20.4111 2.00000
29 -20.3430 2.00000
30 -20.3203 2.00000
31 -20.3075 2.00000
32 -20.2728 2.00000
33 -20.2653 2.00000
34 -20.1938 2.00000
35 -20.1692 2.00000
36 -20.1154 2.00000
37 -20.0951 2.00000
38 -20.0707 2.00000
39 -20.0524 2.00000
40 -20.0495 2.00000
41 -20.0070 2.00000
42 -19.9341 2.00000
43 -19.9147 2.00000
44 -19.8958 2.00000
45 -19.8696 2.00000
46 -19.8395 2.00000
47 -19.8253 2.00000
48 -19.7842 2.00000
49 -19.7608 2.00000
50 -19.7302 2.00000
51 -19.7232 2.00000
52 -19.7045 2.00000
53 -19.6955 2.00000
54 -19.6850 2.00000
55 -19.6675 2.00000
56 -19.6632 2.00000
57 -19.6578 2.00000
58 -19.6398 2.00000
59 -19.6349 2.00000
60 -19.6310 2.00000
61 -19.6278 2.00000
62 -19.6170 2.00000
63 -19.6129 2.00000
64 -19.5933 2.00000
65 -19.5796 2.00000
66 -19.5667 2.00000
67 -19.5580 2.00000
68 -19.5454 2.00000
69 -19.5435 2.00000
70 -19.3897 2.00000
71 -11.5209 2.00000
72 -11.1020 2.00000
73 -11.0060 2.00000
74 -10.7783 2.00000
75 -10.7588 2.00000
76 -10.7057 2.00000
77 -10.6979 2.00000
78 -10.6640 2.00000
79 -10.6199 2.00000
80 -10.5500 2.00000
81 -10.3328 2.00000
82 -9.9643 2.00000
83 -9.9494 2.00000
84 -9.9089 2.00000
85 -9.7718 2.00000
86 -9.7555 2.00000
87 -9.7344 2.00000
88 -9.7205 2.00000
89 -9.6737 2.00000
90 -9.5972 2.00000
91 -9.5549 2.00000
92 -9.2936 2.00000
93 -9.0096 2.00000
94 -8.8969 2.00000
95 -8.8646 2.00000
96 -8.7929 2.00000
97 -8.7473 2.00000
98 -8.7362 2.00000
99 -8.6971 2.00000
100 -8.6170 2.00000
101 -8.5536 2.00000
102 -8.5073 2.00000
103 -8.4440 2.00000
104 -8.3141 2.00000
105 -8.2900 2.00000
106 -8.2435 2.00000
107 -8.1692 2.00000
108 -8.1221 2.00000
109 -8.0194 2.00000
110 -8.0131 2.00000
111 -7.9962 2.00000
112 -7.9854 2.00000
113 -7.8965 2.00000
114 -7.8778 2.00000
115 -7.8695 2.00000
116 -7.8151 2.00000
117 -7.8115 2.00000
118 -7.7970 2.00000
119 -7.7414 2.00000
120 -7.7079 2.00000
121 -7.6826 2.00000
122 -7.6484 2.00000
123 -7.6317 2.00000
124 -7.5990 2.00000
125 -7.5748 2.00000
126 -7.5299 2.00000
127 -7.5090 2.00000
128 -7.4780 2.00000
129 -7.4679 2.00000
130 -7.4515 2.00000
131 -7.3923 2.00000
132 -7.3816 2.00000
133 -7.3348 2.00000
134 -7.3287 2.00000
135 -7.3194 2.00000
136 -7.2264 2.00000
137 -7.1850 2.00000
138 -7.1685 2.00000
139 -6.9910 2.00000
140 -6.9216 2.00000
141 -6.7309 2.00000
142 -6.3397 2.00000
143 -6.0423 2.00000
144 -5.8438 2.00000
145 -5.7365 2.00000
146 -5.6928 2.00000
147 -5.6585 2.00000
148 -5.5739 2.00000
149 -5.5024 2.00000
150 -5.4638 2.00000
151 -5.4222 2.00000
152 -5.3981 2.00000
153 -5.3726 2.00000
154 -5.3411 2.00000
155 -5.3246 2.00000
156 -5.2819 2.00000
157 -5.2711 2.00000
158 -5.2592 2.00000
159 -5.2406 2.00000
160 -5.2278 2.00000
161 -5.1971 2.00000
162 -5.1744 2.00000
163 -5.1367 2.00000
164 -5.1184 2.00000
165 -5.1016 2.00000
166 -5.0949 2.00000
167 -5.0793 2.00000
168 -4.9989 2.00000
169 -4.9859 2.00000
170 -4.9512 2.00000
171 -4.9147 2.00000
172 -4.8947 2.00000
173 -4.8789 2.00000
174 -4.8329 2.00000
175 -4.8197 2.00000
176 -4.8089 2.00000
177 -4.7758 2.00000
178 -4.7502 2.00000
179 -4.7018 2.00000
180 -4.6894 2.00000
181 -4.6615 2.00000
182 -4.6406 2.00000
183 -4.6362 2.00000
184 -4.6046 2.00000
185 -4.5799 2.00000
186 -4.5632 2.00000
187 -4.5471 2.00000
188 -4.5341 2.00000
189 -4.5244 2.00000
190 -4.5102 2.00000
191 -4.4826 2.00000
192 -4.4371 2.00000
193 -4.4255 2.00000
194 -4.4058 2.00000
195 -4.3874 2.00000
196 -4.3768 2.00000
197 -4.3409 2.00000
198 -4.3343 2.00000
199 -4.3190 2.00000
200 -4.2622 2.00000
201 -4.2384 2.00000
202 -4.2089 2.00000
203 -4.1822 2.00000
204 -4.1532 2.00000
205 -4.1316 2.00000
206 -4.1217 2.00000
207 -4.1106 2.00000
208 -4.0729 2.00000
209 -4.0640 2.00000
210 -4.0524 2.00000
211 -4.0355 2.00000
212 -4.0109 2.00000
213 -3.9668 2.00000
214 -3.9357 2.00000
215 -3.8939 2.00000
216 -3.8654 2.00000
217 -3.8608 2.00000
218 -3.8035 2.00000
219 -3.7913 2.00000
220 -3.7652 2.00000
221 -3.7606 2.00000
222 -3.7556 2.00000
223 -3.7411 2.00000
224 -3.6847 2.00000
225 -3.6625 2.00000
226 -3.6363 2.00000
227 -3.6145 2.00000
228 -3.6017 2.00000
229 -3.5905 2.00000
230 -3.5721 2.00000
231 -3.5538 2.00000
232 -3.5398 2.00000
233 -3.5237 2.00000
234 -3.5129 2.00000
235 -3.4661 2.00000
236 -3.4303 2.00000
237 -3.4113 2.00000
238 -3.3936 2.00000
239 -3.3818 2.00000
240 -3.3614 2.00000
241 -3.3577 2.00000
242 -3.3166 2.00000
243 -3.2937 2.00000
244 -3.2752 2.00000
245 -3.2500 2.00000
246 -3.2163 2.00000
247 -3.1798 2.00000
248 -3.1665 2.00000
249 -3.1485 2.00000
250 -3.1452 2.00000
251 -3.1148 2.00000
252 -3.1038 2.00000
253 -3.0781 2.00000
254 -3.0633 2.00000
255 -3.0358 2.00000
256 -3.0000 2.00001
257 -2.9877 2.00002
258 -2.9581 2.00004
259 -2.9546 2.00004
260 -2.9314 2.00009
261 -2.9306 2.00009
262 -2.8997 2.00022
263 -2.8774 2.00040
264 -2.8570 2.00067
265 -2.8389 2.00105
266 -2.8228 2.00154
267 -2.7562 2.00644
268 -2.7342 2.00971
269 -2.7029 2.01656
270 -2.6527 2.03384
271 -2.6440 2.03758
272 -2.5944 2.05992
273 -2.5514 2.07090
274 -2.5454 2.07074
275 -2.5027 2.04772
276 -2.4855 2.02353
277 -2.4593 1.96450
278 -2.4534 1.94696
279 -2.4100 1.76661
280 -2.3942 1.67750
281 2.6644 -0.00000
282 3.1152 0.00000
283 3.6601 0.00000
284 4.0396 0.00000
285 4.3719 0.00000
286 4.3961 0.00000
287 4.4752 0.00000
288 4.5748 0.00000
289 4.6416 0.00000
290 4.8429 0.00000
291 4.9546 0.00000
292 5.0447 0.00000
293 5.1066 0.00000
294 5.2963 0.00000
295 5.3033 0.00000
296 5.3851 0.00000
297 5.4092 0.00000
298 5.4470 0.00000
299 5.5377 0.00000
300 5.5457 0.00000
301 5.5874 0.00000
302 5.7004 0.00000
303 5.7799 0.00000
304 5.8451 0.00000
305 5.8552 0.00000
306 5.9515 0.00000
307 6.0324 0.00000
308 6.0993 0.00000
309 6.1649 0.00000
310 6.2256 0.00000
311 6.2460 0.00000
312 6.2825 0.00000
313 6.3584 0.00000
314 6.3749 0.00000
315 6.4172 0.00000
316 6.4581 0.00000
317 6.4839 0.00000
318 6.5017 0.00000
319 6.5616 0.00000
320 6.5656 0.00000
321 6.6132 0.00000
322 6.6163 0.00000
323 6.6523 0.00000
324 6.6904 0.00000
325 6.7040 0.00000
326 6.7551 0.00000
327 6.7992 0.00000
328 6.8030 0.00000
329 6.8701 0.00000
330 6.8948 0.00000
331 6.9293 0.00000
332 6.9394 0.00000
333 6.9528 0.00000
334 7.0092 0.00000
335 7.0389 0.00000
336 7.0551 0.00000
337 7.0978 0.00000
338 7.1108 0.00000
339 7.1765 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1631 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 57496.01406 57444.44009-68893.68701 13.02925 310.70968 -146.88862
Hartree 67598.95598 67218.33557-56760.63909 34.09142 302.58399 -41.90588
E(xc) -2611.12491 -2609.41926 -2610.85114 0.80153 -0.14744 -0.36047
Local ************************117763.57836 -22.80044 -615.79777 146.68567
n-local -803.46675 -794.99704 -779.18999 -9.00219 -0.60739 -4.00171
augment 336.97614 331.31589 328.86048 -0.39811 0.27173 3.09453
Kinetic 10558.02085 10466.87739 10426.73280 -8.10225 3.20162 46.61126
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.7703147 -25.2557108 -41.5984001 7.6192133 0.2144201 3.2347744
in kB -11.3584373 -18.1902144 -29.9608997 5.4876747 0.1544343 2.3298192
external PRESSURE = -19.8365172 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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0.106E+02 0.632E+02 -.127E+03 -.149E+02 -.790E+02 0.113E+03 0.543E+01 0.155E+02 0.123E+02 -.606E-03 -.211E-03 -.637E-03
0.552E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.637E+03 0.275E+01 -.197E+02 -.511E+01 -.721E-03 -.234E-03 0.970E-04
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0.160E+02 0.212E+03 -.903E+03 -.224E+02 -.235E+03 0.919E+03 0.627E+01 0.224E+02 -.158E+02 0.465E-04 0.980E-04 -.378E-03
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0.762E+02 0.125E+03 -.991E+03 -.887E+02 -.128E+03 0.102E+04 0.125E+02 0.291E+01 -.287E+02 0.541E-04 0.105E-03 0.972E-04
0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.179E-03 -.258E-03 0.165E-02
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0.486E+02 0.626E+02 -.184E+03 -.630E+02 -.760E+02 0.169E+03 0.133E+02 0.137E+02 0.173E+02 -.564E-03 0.274E-03 -.700E-03
0.119E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.723E-03 0.227E-03 0.294E-04
0.241E+02 0.159E+02 -.389E+03 -.340E+02 -.956E+01 0.402E+03 0.100E+02 -.634E+01 -.123E+02 -.196E-03 0.180E-03 -.998E-03
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0.579E+02 -.116E+03 -.646E+03 -.757E+02 0.118E+03 0.626E+03 0.178E+02 -.126E+01 0.196E+02 0.472E-04 0.821E-04 -.832E-03
-.236E+02 -.527E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.570E+01 -.131E+02 0.112E+02 -.644E-04 0.280E-03 -.678E-03
0.437E+02 -.138E+03 -.820E+03 -.172E+02 0.124E+03 0.817E+03 -.267E+02 0.142E+02 0.430E+01 -.134E-03 -.123E-03 -.556E-04
0.563E+02 0.102E+03 -.911E+03 -.627E+02 -.106E+03 0.925E+03 0.637E+01 0.351E+01 -.134E+02 -.494E-03 -.783E-03 -.232E-04
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0.842E+02 -.154E+03 -.693E+03 -.969E+02 0.178E+03 0.668E+03 0.126E+02 -.240E+02 0.257E+02 -.597E-04 -.405E-04 -.184E-03
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0.159E+03 -.126E+03 -.863E+03 -.192E+03 0.138E+03 0.848E+03 0.329E+02 -.122E+02 0.146E+02 -.773E-03 -.216E-03 0.739E-03
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.288E-04 -.329E-04 0.120E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.857E-05 0.965E-04 0.926E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.117E-03 -.227E-03 0.114E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.268E-04 -.732E-04 0.127E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.105E-03 -.145E-03 0.210E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.251E-04 0.123E-03 0.153E-03
-.303E+02 0.427E+02 -.298E+02 0.357E+02 -.462E+02 0.254E+02 -.538E+01 0.353E+01 0.441E+01 0.218E-04 -.232E-04 -.157E-03
0.465E+02 0.544E+02 -.945E+02 -.524E+02 -.591E+02 0.912E+02 0.582E+01 0.465E+01 0.337E+01 -.415E-04 0.447E-04 -.654E-04
0.510E+02 -.745E+02 -.148E+03 -.562E+02 0.809E+02 0.147E+03 0.529E+01 -.633E+01 0.324E+00 -.434E-04 0.104E-03 -.346E-04
-.255E+02 0.754E+02 -.160E+03 0.279E+02 -.831E+02 0.160E+03 -.239E+01 0.775E+01 -.353E+00 -.964E-05 -.797E-05 0.836E-04
0.263E+02 -.351E+01 -.197E+03 -.305E+02 0.865E+00 0.204E+03 0.414E+01 0.267E+01 -.651E+01 -.169E-04 -.486E-04 0.403E-04
-.804E+02 -.496E+02 -.154E+03 0.873E+02 0.547E+02 0.154E+03 -.672E+01 -.504E+01 -.384E+00 0.434E-03 0.201E-03 0.129E-03
-.145E+02 -.168E+02 -.195E+03 0.176E+02 0.169E+02 0.203E+03 -.309E+01 -.170E+00 -.769E+01 -.108E-03 -.177E-04 0.286E-03
0.481E+02 -.674E+02 -.201E+03 -.503E+02 0.708E+02 0.207E+03 0.244E+01 -.367E+01 -.665E+01 -.742E-04 0.224E-04 0.644E-04
-----------------------------------------------------------------------------------------------
-.943E+02 -.789E+02 0.539E+02 0.995E-13 0.114E-12 -.108E-11 0.943E+02 0.789E+02 -.539E+02 -.132E-02 -.145E-02 -.293E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.037441 0.025182 0.036502
3.59852 1.21201 7.19910 -0.052585 -0.050546 0.034051
2.94656 0.87234 14.26856 0.002908 -0.133489 0.155527
0.93550 3.87752 3.50982 -0.012906 -0.009575 0.090970
0.86725 3.72603 10.84013 -0.297404 0.314083 -0.758025
3.38170 3.61775 5.35951 0.018100 0.013955 0.085611
3.32673 3.38583 12.57327 0.213696 0.248889 -0.033597
1.21249 6.15458 8.95201 -0.037887 -0.165286 0.115451
3.65594 6.08705 7.18763 0.037144 0.030978 0.123630
3.08508 5.79845 14.37472 -0.023427 -0.104829 -0.113482
1.06302 8.73520 3.43736 0.021115 -0.008508 0.095741
0.81718 8.54004 10.86348 0.196336 -0.022294 -0.053876
3.46113 8.49872 5.35635 -0.000340 -0.050714 0.111582
3.31998 8.20372 12.62151 -0.008758 -0.019101 -0.125518
6.04509 1.69179 9.06343 0.057446 -0.080788 -0.202085
8.42924 0.96791 7.22369 0.056777 -0.002107 0.012916
7.88815 1.21539 14.47741 -0.085306 -0.020336 -0.096231
5.77098 3.59982 3.48316 0.009982 0.021297 0.079418
5.80366 4.14238 10.80307 -0.191895 0.891060 -0.244979
8.20936 3.39079 5.37960 0.031769 -0.007215 0.103075
8.12486 3.44848 12.56248 -0.069706 0.018664 -0.049249
6.11699 6.61877 9.02632 -0.068983 -0.061958 0.148529
8.49158 5.89577 7.15046 -0.025113 0.036937 0.105582
7.92037 6.43323 15.32955 0.064810 0.045208 -0.202117
5.84218 8.47711 3.46119 -0.003507 0.010468 0.088312
5.70641 9.01642 10.85556 0.347332 -0.678221 0.486838
8.30775 8.28976 5.30811 0.002573 -0.014582 0.125468
8.14311 8.34427 12.78351 -0.129439 -0.018187 -0.065519
9.38328 3.79146 15.25282 0.045996 0.102810 -0.126548
5.24759 2.20721 15.29303 -0.002917 -0.124500 -0.113333
5.80336 4.91695 16.84896 -0.053395 -0.002098 -0.162441
0.65333 0.17188 2.42458 -0.010615 -0.011312 -0.034005
0.74994 0.30361 10.27605 -0.117632 0.028369 -0.114168
2.89341 2.36961 6.29161 -0.005848 0.043043 -0.025302
2.95244 1.81904 12.93317 -0.002300 0.012575 -0.086585
1.46045 2.64167 2.52413 0.008501 0.007919 -0.043231
1.47769 2.71859 9.72552 -0.029691 -0.105214 -0.064649
4.03057 4.79419 6.27937 0.006461 -0.116020 -0.067033
3.42917 4.28629 13.92952 -0.033557 -0.065334 -0.029599
4.48867 3.03385 4.31613 0.059870 -0.021847 -0.054913
4.32554 3.67707 11.26406 -0.541901 -0.729993 1.286964
2.12600 4.26732 4.55778 -0.077861 0.019765 -0.058628
1.88637 3.95707 12.03950 0.005154 -0.030264 0.048997
2.56083 0.70821 8.35057 0.035140 0.000003 -0.027624
1.46204 0.70957 14.92739 0.014386 0.022947 -0.039688
0.09234 1.43359 7.87808 -0.018908 0.028633 -0.045052
8.74182 2.25899 15.42404 -0.028698 0.027965 0.090322
0.45069 5.09392 2.57366 0.005939 -0.002141 -0.019970
0.64666 5.15975 10.10701 -0.244187 0.132335 -0.359221
2.96019 7.25541 6.28748 -0.027797 0.086594 -0.075473
3.62338 6.70635 13.12991 0.012432 -0.029057 0.008754
1.57142 7.45479 2.50207 0.002480 -0.012552 -0.034776
1.35941 7.60751 9.65855 -0.023158 0.096756 0.074205
4.06550 9.69238 6.28906 0.016011 -0.065497 -0.047935
3.64353 9.20627 13.86085 -0.009152 0.035768 0.077909
4.59993 7.91068 4.35144 0.062806 0.008446 -0.051015
4.24174 8.50351 11.33393 0.295643 0.212716 -0.380138
2.23129 9.13437 4.50555 -0.073944 0.022825 -0.060346
1.77141 8.45795 12.18019 0.031709 0.020848 0.021501
2.65578 5.64968 8.40041 0.015805 0.020834 -0.056505
0.23574 6.28246 7.66394 0.009563 0.048733 -0.060504
9.00493 5.27971 15.90157 -0.086204 0.036097 0.035149
5.39286 9.64919 2.45196 0.026388 -0.017804 -0.029940
5.56414 0.80571 10.34677 0.076793 -0.034659 0.238018
7.92117 1.92295 6.01240 -0.023316 0.067474 -0.032613
7.60705 1.96526 13.04001 0.011850 0.035413 0.048980
6.29447 2.33133 2.54012 -0.007891 -0.005774 -0.033512
6.37552 3.18754 9.61375 0.070161 -0.061662 0.189017
8.52188 4.35878 6.64657 -0.004954 -0.109522 -0.091391
8.94367 4.18894 13.73175 -0.003992 -0.002066 0.062731
9.45771 3.23266 4.35854 0.092597 -0.015626 -0.079323
9.17844 3.20512 11.41567 1.085220 -0.329805 -1.707414
6.93539 3.97313 4.56129 -0.068284 0.020654 -0.053577
6.84108 4.26403 12.05332 0.018381 -0.022917 0.006231
7.34988 0.97375 8.43341 -0.086247 0.027029 0.054343
6.47427 1.05684 15.31119 -0.066898 0.067081 0.000906
4.90850 1.83569 7.92020 0.033786 0.014546 0.046070
3.80692 1.48312 15.52629 0.053247 0.041895 -0.018643
5.35614 4.78866 2.48025 0.013315 0.010710 -0.048028
5.68422 5.66589 10.26642 -0.199270 0.035530 -0.338274
8.00619 6.80270 5.89388 -0.014857 0.079080 -0.073788
8.04129 7.00942 13.76441 0.028809 -0.012055 0.032481
6.33458 7.19421 2.52223 0.012394 0.003225 -0.031390
6.27448 8.11851 9.63065 -0.018819 0.114872 -0.069614
8.62408 9.22829 6.60010 0.006742 -0.074148 -0.063088
8.56220 9.54114 13.94212 0.118338 0.016237 0.000927
9.55504 8.15649 4.28762 0.093715 -0.005565 -0.074801
9.08290 8.09782 11.38952 -1.020958 0.286995 2.137848
7.03777 8.88650 4.49301 -0.084916 0.050617 -0.078197
6.70708 8.84481 12.16662 0.108604 -0.020334 0.061687
7.51958 6.08489 8.43223 0.016626 -0.018439 -0.045823
6.46575 5.73342 15.56400 0.023759 0.046608 0.086038
5.02470 6.66391 7.83341 -0.041962 0.013011 -0.094413
3.94875 5.90814 15.75575 -0.186730 0.385746 0.638301
5.36708 3.41406 16.35073 -0.017243 -0.045859 -0.032503
5.26379 2.70585 13.71254 -0.013709 -0.040718 0.070491
8.15996 7.66047 16.39586 -0.008752 -0.007268 0.051024
1.16963 3.60020 15.76054 0.003842 -0.055546 0.020625
1.56723 6.33338 14.64050 -0.078745 0.022950 0.015159
7.03097 4.54295 17.90837 0.263936 -0.133333 0.181272
4.77224 5.66860 17.93243 0.062370 0.011141 0.067043
0.96103 1.11568 2.52083 -0.000290 -0.002965 0.005504
1.90207 2.92574 1.70741 0.007030 -0.011942 0.018515
0.89076 5.98822 2.57460 -0.000140 -0.007549 0.010709
2.00258 7.70348 1.66802 0.001170 -0.009996 0.034327
5.72800 0.84158 2.53904 0.001617 -0.012326 -0.012143
6.67070 2.59686 1.68494 0.001591 -0.005930 0.023183
5.73064 5.71084 2.54542 0.005883 -0.005891 0.008189
6.72419 7.44694 1.66909 0.008144 -0.013377 0.030456
5.95368 2.24692 13.18136 0.014115 0.041374 -0.003493
0.78141 0.15417 14.50120 -0.033510 -0.016539 -0.012544
7.52344 8.39353 16.33157 0.064655 0.024364 0.043720
1.43705 2.65743 15.78943 0.040940 0.038532 0.009704
1.09387 5.99752 15.42509 -0.028460 0.023622 -0.039098
7.79061 5.14239 17.93571 0.196673 0.047041 -0.023709
5.15499 5.67790 18.82675 0.037144 -0.088217 -0.040339
3.61775 6.37530 16.55784 0.154687 -0.247049 -0.525485
-----------------------------------------------------------------------------------
total drift: -0.000742 -0.017302 0.037423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3965816588 eV
energy without entropy= -846.5444655265 energy(sigma->0) = -846.44587628
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.504 2.113
5 0.625 1.000 0.533 2.158
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.476 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.995 0.510 2.137
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
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 0.949 0.474 2.042
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.934 0.459 2.011
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 1.899
29 0.623 0.956 0.474 2.053
30 0.622 0.964 0.486 2.072
31 0.610 0.924 0.456 1.990
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 1.237 2.977 0.006 4.220
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 3.005 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.239 3.006 0.006 4.251
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.240
47 1.236 2.963 0.006 4.205
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 1.238 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 2.985 0.007 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.239
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 1.243 2.988 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.951 0.006 4.197
77 1.231 3.006 0.005 4.241
78 1.242 2.971 0.007 4.221
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 2.961 0.004 4.194
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 2.949 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.951 0.005 4.195
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.244
92 1.239 2.972 0.006 4.218
93 1.230 3.008 0.005 4.243
94 1.240 2.981 0.009 4.231
95 1.227 3.000 0.004 4.232
96 1.246 2.976 0.011 4.233
97 1.244 2.952 0.011 4.207
98 1.246 2.956 0.011 4.213
99 1.243 2.964 0.011 4.218
100 1.245 2.953 0.011 4.209
101 1.248 2.945 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 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.161
116 0.154 0.006 0.000 0.160
117 0.146 0.006 0.000 0.152
--------------------------------------------------
tot 108.12 239.28 16.10 363.50
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1097.098
User time (sec): 888.135
System time (sec): 208.963
Elapsed time (sec): 1097.668
Maximum memory used (kb): 949376.
Average memory used (kb): N/A
Minor page faults: 350708
Major page faults: 0
Voluntary context switches: 25457