./iterations/neb0_image07_iter35_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 07:14:12
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 0.305 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.350 0.537- 39 1.64 43 1.64 35 1.66 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 0.319 0.597 0.615- 39 1.62 94 1.63 51 1.63 99 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.841 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.67
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 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.811 0.657 0.653- 92 1.63 97 1.63 82 1.66 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 1.67
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.855 0.546- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.68
30 0.541 0.225 0.652- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.594 0.504 0.719- 95 1.65 100 1.66 92 1.67 101 1.69
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.304 0.189 0.553- 3 1.64 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.356 0.441 0.596- 10 1.62 7 1.64
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.407 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.152 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.377 0.690 0.562- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.373 0.945 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.865 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 0.922 0.540 0.678- 29 1.66 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 0.783 0.201 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.106 0.652- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.150 0.663- 30 1.62 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 0.827 0.717 0.587- 28 1.66 24 1.66
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 0.884 0.979 0.594- 17 1.67 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.69
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.67
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.586 0.663- 24 1.63 31 1.67
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.406 0.611 0.674- 117 1.01 10 1.63
95 0.548 0.351 0.697- 30 1.61 31 1.65
96 0.542 0.274 0.585- 110 0.98 30 1.65
97 0.830 0.781 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.162 0.649 0.625- 114 0.98 10 1.64
100 0.716 0.465 0.766- 115 0.97 31 1.66
101 0.489 0.589 0.764- 116 1.00 31 1.69
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 0.613 0.229 0.562- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.111 0.615 0.659- 99 0.98
115 0.795 0.526 0.768- 100 0.97
116 0.523 0.586 0.805- 101 1.00
117 0.373 0.660 0.710- 94 1.01
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
0.304513130 0.089845070 0.609562740
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342962800 0.350203190 0.537409760
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.319489050 0.596524890 0.615229550
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341512960 0.841128130 0.538910430
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.810978130 0.122827290 0.617202790
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.834035550 0.353540140 0.536212140
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.810878090 0.656680420 0.652931060
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836517780 0.854666140 0.545557420
0.963797050 0.388253830 0.650841900
0.541317340 0.224519110 0.652239920
0.594204910 0.504343440 0.719168660
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303657160 0.189232250 0.553158980
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356195080 0.440952380 0.595955950
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194366230 0.407271040 0.514094390
0.262802610 0.072679470 0.356440280
0.151600490 0.072626570 0.637057730
0.009476160 0.147120430 0.336272340
0.896065820 0.231118310 0.658268510
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.376811270 0.689625960 0.562366850
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373488520 0.944743990 0.591765670
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182464770 0.865267660 0.519533870
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921596320 0.539972940 0.678307220
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782651900 0.200536060 0.556112100
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918109270 0.429334760 0.586133150
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702034750 0.436975370 0.514614800
0.754273190 0.099930330 0.359976310
0.665346140 0.105823250 0.652426470
0.503729170 0.188385610 0.338070050
0.394870180 0.149592120 0.662892790
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.827364170 0.717190670 0.586963180
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.884319240 0.978837810 0.593888400
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689314290 0.907663300 0.519405290
0.771688900 0.624455430 0.359925960
0.661466550 0.585605070 0.663074060
0.515654500 0.683876040 0.334365410
0.406061990 0.610570420 0.674292200
0.547597700 0.350988660 0.696500510
0.541925930 0.273865900 0.585035330
0.830390900 0.780615960 0.699158250
0.120726860 0.366402500 0.672699740
0.161539920 0.648523540 0.625206120
0.715929120 0.465428220 0.765988680
0.489050010 0.589430280 0.764438320
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
0.612899790 0.229226890 0.561791510
0.081275720 0.015845980 0.618834770
0.769115700 0.858334920 0.695237390
0.147631040 0.269272770 0.673947300
0.111498310 0.615439120 0.658530620
0.794922980 0.525643450 0.767720420
0.523247880 0.585930320 0.804826230
0.372992410 0.659700900 0.709762720
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
0.30451313 0.08984507 0.60956274
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34296280 0.35020319 0.53740976
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31948905 0.59652489 0.61522955
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34151296 0.84112813 0.53891043
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81097813 0.12282729 0.61720279
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83403555 0.35354014 0.53621214
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81087809 0.65668042 0.65293106
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83651778 0.85466614 0.54555742
0.96379705 0.38825383 0.65084190
0.54131734 0.22451911 0.65223992
0.59420491 0.50434344 0.71916866
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30365716 0.18923225 0.55315898
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35619508 0.44095238 0.59595595
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19436623 0.40727104 0.51409439
0.26280261 0.07267947 0.35644028
0.15160049 0.07262657 0.63705773
0.00947616 0.14712043 0.33627234
0.89606582 0.23111831 0.65826851
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37681127 0.68962596 0.56236685
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37348852 0.94474399 0.59176567
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18246477 0.86526766 0.51953387
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92159632 0.53997294 0.67830722
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78265190 0.20053606 0.55611210
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91810927 0.42933476 0.58613315
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70203475 0.43697537 0.51461480
0.75427319 0.09993033 0.35997631
0.66534614 0.10582325 0.65242647
0.50372917 0.18838561 0.33807005
0.39487018 0.14959212 0.66289279
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82736417 0.71719067 0.58696318
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88431924 0.97883781 0.59388840
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68931429 0.90766330 0.51940529
0.77168890 0.62445543 0.35992596
0.66146655 0.58560507 0.66307406
0.51565450 0.68387604 0.33436541
0.40606199 0.61057042 0.67429220
0.54759770 0.35098866 0.69650051
0.54192593 0.27386590 0.58503533
0.83039090 0.78061596 0.69915825
0.12072686 0.36640250 0.67269974
0.16153992 0.64852354 0.62520612
0.71592912 0.46542822 0.76598868
0.48905001 0.58943028 0.76443832
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
0.61289979 0.22922689 0.56179151
0.08127572 0.01584598 0.61883477
0.76911570 0.85833492 0.69523739
0.14763104 0.26927277 0.67394730
0.11149831 0.61543912 0.65853062
0.79492298 0.52564345 0.76772042
0.52324788 0.58593032 0.80482623
0.37299241 0.65970090 0.70976272
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96727338 0.87547911 14.28064081
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.34193927 3.41249195 12.59026389
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.11320354 5.81272942 14.41340102
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32781157 8.19622166 12.62542110
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90243041 1.19686842 14.45962946
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12710929 3.44500826 12.56220643
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.90145559 6.39890415 15.29665994
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15129693 8.32814036 12.78114466
9.39154687 3.78326956 15.24771576
5.27476938 2.18778605 15.28046813
5.79012279 4.91448387 16.84845323
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95893254 1.84393960 12.95923157
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47087884 4.29678110 13.96186529
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89396674 3.96857934 12.04403886
2.56083273 0.70821201 8.35056882
1.47724369 0.70769654 14.92478464
0.09233874 1.43358855 7.87808077
8.73155209 2.25209077 15.42170401
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.67176959 6.71993603 13.17495060
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.63939166 9.20588776 13.86369675
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77799511 8.43144496 12.17147326
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.98032945 5.26166912 15.89116449
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62641056 1.95408754 13.02841632
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94635052 4.18357529 13.73173988
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84085126 4.25802784 12.05623086
7.34987933 0.97375311 8.43340980
6.48334570 1.03117561 15.28483856
4.90849823 1.83568967 7.92019695
3.84774139 1.45767349 15.53004016
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.06210123 6.98853539 13.75118555
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.61708966 9.53810885 13.91342739
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71689902 8.84456165 12.16846092
7.51958358 6.08489354 8.43223021
6.44554173 5.70632320 15.53428689
5.02470246 6.66390697 7.83340583
3.95679797 5.94959356 15.79710189
5.33596722 3.42014582 16.31739107
5.28069968 2.66863697 13.70602050
8.09159465 7.60657171 16.37965575
1.17640116 3.57034321 15.75979424
1.57409667 6.31942090 14.64712891
6.97624244 4.53528151 17.94533768
4.76545979 5.74359727 17.90901634
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
5.97229168 2.23366017 13.16147172
0.79197662 0.15440830 14.49786296
7.49450950 8.36389013 16.28779910
1.43856410 2.62388004 15.78902168
1.08647521 5.99703573 15.42784464
7.74598389 5.12203798 17.98590833
5.09869478 5.70949254 18.85521137
3.63455740 6.42833667 16.62809388
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236959E+04 (-0.2386084E+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 = 46063.93340956
-Hartree energ DENC = -76173.15973142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97763414
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01874455
eigenvalues EBANDS = -1926.83302803
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.95945610 eV
energy without entropy = 4236.97820065 energy(sigma->0) = 4236.96570428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.4662063E+04 (-0.4563877E+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 = 46063.93340956
-Hartree energ DENC = -76173.15973142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97763414
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01612481
eigenvalues EBANDS = -6588.93105172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.10369823 eV
energy without entropy = -425.11982304 energy(sigma->0) = -425.10907317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5172968E+03 (-0.5150188E+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 = 46063.93340956
-Hartree energ DENC = -76173.15973142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97763414
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06723508
eigenvalues EBANDS = -7106.27901178
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.40054802 eV
energy without entropy = -942.46778310 energy(sigma->0) = -942.42295972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1243560E+02 (-0.1238865E+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 = 46063.93340956
-Hartree energ DENC = -76173.15973142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97763414
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07186506
eigenvalues EBANDS = -7118.71924436
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.83615062 eV
energy without entropy = -954.90801568 energy(sigma->0) = -954.86010564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4032484E+00 (-0.4026970E+00)
number of electron 560.0000355 magnetization
augmentation part 51.8838317 magnetization
Broyden mixing:
rms(total) = 0.81182E+01 rms(broyden)= 0.81126E+01
rms(prec ) = 0.84303E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -76173.15973142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97763414
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06991122
eigenvalues EBANDS = -7119.12053894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.23939904 eV
energy without entropy = -955.30931026 energy(sigma->0) = -955.26270278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080605E+03 (-0.4704194E+02)
number of electron 560.0000305 magnetization
augmentation part 42.2473683 magnetization
Broyden mixing:
rms(total) = 0.37561E+01 rms(broyden)= 0.37538E+01
rms(prec ) = 0.37894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -77495.66030518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.76130641
PAW double counting = 45871.14766934 -45474.50777373
entropy T*S EENTRO = 0.12005657
eigenvalues EBANDS = -5748.69047716
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17894319 eV
energy without entropy = -847.29899976 energy(sigma->0) = -847.21896205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4608057E+00 (-0.1462560E+01)
number of electron 560.0000303 magnetization
augmentation part 41.5608058 magnetization
Broyden mixing:
rms(total) = 0.14638E+01 rms(broyden)= 0.14635E+01
rms(prec ) = 0.14937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.2770 1.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -77715.67773759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.87694677
PAW double counting = 65455.78298209 -65058.83098396
entropy T*S EENTRO = 0.07486267
eigenvalues EBANDS = -5539.59478798
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71813744 eV
energy without entropy = -846.79300011 energy(sigma->0) = -846.74309167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.3256593E+00 (-0.9538526E-01)
number of electron 560.0000304 magnetization
augmentation part 41.7664804 magnetization
Broyden mixing:
rms(total) = 0.61999E+00 rms(broyden)= 0.61985E+00
rms(prec ) = 0.63957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
1.0570 1.0570 2.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -77828.76003457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.82361960
PAW double counting = 75465.94175792 -75069.02662868
entropy T*S EENTRO = 0.08062209
eigenvalues EBANDS = -5430.10239501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39247810 eV
energy without entropy = -846.47310018 energy(sigma->0) = -846.41935212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.1218739E+00 (-0.8023063E-01)
number of electron 560.0000307 magnetization
augmentation part 41.7201626 magnetization
Broyden mixing:
rms(total) = 0.16596E+00 rms(broyden)= 0.16557E+00
rms(prec ) = 0.18896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3692
2.4500 1.0991 1.0991 0.8287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -77938.04920631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.80313263
PAW double counting = 82317.52199001 -81921.07024310
entropy T*S EENTRO = 0.09619786
eigenvalues EBANDS = -5325.22305584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27060420 eV
energy without entropy = -846.36680206 energy(sigma->0) = -846.30267015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) :-0.2699186E-01 (-0.4483897E-01)
number of electron 560.0000305 magnetization
augmentation part 41.6935564 magnetization
Broyden mixing:
rms(total) = 0.13428E+00 rms(broyden)= 0.13394E+00
rms(prec ) = 0.14716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
2.5383 1.1277 1.1277 0.7059 0.7059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -77973.04826891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87337207
PAW double counting = 82968.01479698 -82571.61620139
entropy T*S EENTRO = 0.03240594
eigenvalues EBANDS = -5291.20428131
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29759606 eV
energy without entropy = -846.33000200 energy(sigma->0) = -846.30839804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.4830667E-01 (-0.9506778E-02)
number of electron 560.0000303 magnetization
augmentation part 41.6735066 magnetization
Broyden mixing:
rms(total) = 0.10822E+00 rms(broyden)= 0.10785E+00
rms(prec ) = 0.12380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1247
2.5390 1.1617 1.1451 0.7438 0.5793 0.5793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -77988.89014130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26550471
PAW double counting = 83115.44203867 -82719.03754507
entropy T*S EENTRO = 0.09774649
eigenvalues EBANDS = -5275.77747343
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24928939 eV
energy without entropy = -846.34703588 energy(sigma->0) = -846.28187155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.9894185E-02 (-0.4861713E-02)
number of electron 560.0000304 magnetization
augmentation part 41.6737325 magnetization
Broyden mixing:
rms(total) = 0.80094E-01 rms(broyden)= 0.79702E-01
rms(prec ) = 0.93364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1235
2.5430 1.5325 0.9775 0.9775 0.7712 0.7712 0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -77992.82846565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32989948
PAW double counting = 82991.69554179 -82595.26600661
entropy T*S EENTRO = 0.10610837
eigenvalues EBANDS = -5271.92705314
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23939521 eV
energy without entropy = -846.34550357 energy(sigma->0) = -846.27476466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.8387492E-02 (-0.4079101E-02)
number of electron 560.0000306 magnetization
augmentation part 41.6724287 magnetization
Broyden mixing:
rms(total) = 0.68760E-01 rms(broyden)= 0.68533E-01
rms(prec ) = 0.84170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0750
2.5404 1.8631 0.9780 0.9780 0.7102 0.7102 0.4101 0.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -78007.18701837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44753084
PAW double counting = 82707.58896034 -82311.10134318
entropy T*S EENTRO = 0.12291468
eigenvalues EBANDS = -5257.75263257
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23100771 eV
energy without entropy = -846.35392239 energy(sigma->0) = -846.27197927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.6947258E-02 (-0.1782691E-02)
number of electron 560.0000304 magnetization
augmentation part 41.6704530 magnetization
Broyden mixing:
rms(total) = 0.37555E-01 rms(broyden)= 0.37281E-01
rms(prec ) = 0.47178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0691
2.5546 2.1175 0.9990 0.9990 0.9525 0.6426 0.6426 0.3569 0.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -78018.07067552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52763975
PAW double counting = 82517.22929939 -82120.70357667
entropy T*S EENTRO = 0.12993907
eigenvalues EBANDS = -5246.98726702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22406046 eV
energy without entropy = -846.35399952 energy(sigma->0) = -846.26737348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.2359002E-02 (-0.1000987E-02)
number of electron 560.0000303 magnetization
augmentation part 41.6704662 magnetization
Broyden mixing:
rms(total) = 0.30476E-01 rms(broyden)= 0.30245E-01
rms(prec ) = 0.39221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0714
2.5333 2.3224 1.0070 1.0070 0.9121 0.9121 0.6065 0.6065 0.4466 0.3610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -78028.65449370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59079004
PAW double counting = 82397.60877998 -82001.05191079
entropy T*S EENTRO = 0.13704197
eigenvalues EBANDS = -5236.50248951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22170145 eV
energy without entropy = -846.35874342 energy(sigma->0) = -846.26738211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) :-0.9953549E-03 (-0.1128913E-02)
number of electron 560.0000303 magnetization
augmentation part 41.6708452 magnetization
Broyden mixing:
rms(total) = 0.64004E-01 rms(broyden)= 0.63711E-01
rms(prec ) = 0.76094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0105
2.5762 1.6359 1.6359 1.1372 1.1372 0.6393 0.6393 0.5352 0.5352 0.3221
0.3221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -78037.22317796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63544942
PAW double counting = 82338.36404470 -81941.79055962
entropy T*S EENTRO = 0.13708191
eigenvalues EBANDS = -5227.99611581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22269681 eV
energy without entropy = -846.35977872 energy(sigma->0) = -846.26839078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4155
total energy-change (2. order) : 0.2770622E-02 (-0.9346460E-03)
number of electron 560.0000304 magnetization
augmentation part 41.6719680 magnetization
Broyden mixing:
rms(total) = 0.25460E-01 rms(broyden)= 0.24743E-01
rms(prec ) = 0.32198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0447
2.6963 2.5368 1.1793 1.1793 1.0640 1.0640 0.6268 0.6268 0.4971 0.4971
0.3409 0.2277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -78039.81425660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62964586
PAW double counting = 82372.91947228 -81976.34602093
entropy T*S EENTRO = 0.14071034
eigenvalues EBANDS = -5225.40005769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21992619 eV
energy without entropy = -846.36063653 energy(sigma->0) = -846.26682963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1394392E-02 (-0.7986521E-03)
number of electron 560.0000303 magnetization
augmentation part 41.6708854 magnetization
Broyden mixing:
rms(total) = 0.20427E-01 rms(broyden)= 0.20298E-01
rms(prec ) = 0.26303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0707
2.8948 2.5370 1.3326 1.3326 1.1063 1.1063 0.8004 0.6246 0.6246 0.5002
0.5002 0.3391 0.2203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -78051.01985999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69311050
PAW double counting = 82293.53169882 -81896.93810834
entropy T*S EENTRO = 0.14195415
eigenvalues EBANDS = -5214.28069627
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22132058 eV
energy without entropy = -846.36327473 energy(sigma->0) = -846.26863863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1688227E-02 (-0.1913564E-03)
number of electron 560.0000303 magnetization
augmentation part 41.6708609 magnetization
Broyden mixing:
rms(total) = 0.83109E-02 rms(broyden)= 0.82530E-02
rms(prec ) = 0.12193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1094
3.1483 2.5836 1.5446 1.5446 1.1395 1.1395 0.8215 0.8215 0.6316 0.6316
0.4835 0.4835 0.3381 0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -78058.45606598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71872322
PAW double counting = 82305.37692956 -81908.77809943
entropy T*S EENTRO = 0.14332247
eigenvalues EBANDS = -5206.87839920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22300881 eV
energy without entropy = -846.36633128 energy(sigma->0) = -846.27078296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3095646E-02 (-0.7859147E-04)
number of electron 560.0000303 magnetization
augmentation part 41.6706638 magnetization
Broyden mixing:
rms(total) = 0.69384E-02 rms(broyden)= 0.69350E-02
rms(prec ) = 0.96463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
3.8352 2.5708 2.1129 1.3488 1.3488 1.0682 0.9531 0.9531 0.7802 0.6339
0.6339 0.4928 0.4928 0.3386 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -78065.14311591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73475527
PAW double counting = 82320.84944225 -81924.24924533
entropy T*S EENTRO = 0.14414405
eigenvalues EBANDS = -5200.21266534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22610445 eV
energy without entropy = -846.37024850 energy(sigma->0) = -846.27415247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3483815E-02 (-0.5739674E-04)
number of electron 560.0000303 magnetization
augmentation part 41.6705731 magnetization
Broyden mixing:
rms(total) = 0.36630E-02 rms(broyden)= 0.36390E-02
rms(prec ) = 0.49338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
4.9234 2.6345 2.2268 1.4364 1.4364 0.9883 0.9883 0.9761 0.9761 0.7793
0.6321 0.6321 0.4906 0.4906 0.3385 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -78071.74227695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75021822
PAW double counting = 82349.82025070 -81953.22180210
entropy T*S EENTRO = 0.14506131
eigenvalues EBANDS = -5193.63162001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22958827 eV
energy without entropy = -846.37464958 energy(sigma->0) = -846.27794204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1732569E-02 (-0.2950008E-04)
number of electron 560.0000303 magnetization
augmentation part 41.6701845 magnetization
Broyden mixing:
rms(total) = 0.35895E-02 rms(broyden)= 0.35578E-02
rms(prec ) = 0.43262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
5.2655 2.7111 2.4379 1.4328 1.4328 1.0065 1.0065 0.9345 0.9345 0.8693
0.6310 0.6310 0.5798 0.4887 0.4887 0.3384 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -78074.84062807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75599432
PAW double counting = 82356.89868487 -81960.30234144
entropy T*S EENTRO = 0.14543872
eigenvalues EBANDS = -5190.53904979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23132084 eV
energy without entropy = -846.37675955 energy(sigma->0) = -846.27980041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.5384947E-03 (-0.7280253E-05)
number of electron 560.0000303 magnetization
augmentation part 41.6701880 magnetization
Broyden mixing:
rms(total) = 0.19444E-02 rms(broyden)= 0.19327E-02
rms(prec ) = 0.23867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
5.4393 2.7809 2.4951 1.6389 1.6389 1.0757 1.0757 1.0479 1.0479 0.6307
0.6307 0.7298 0.7298 0.6694 0.4891 0.4891 0.3384 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -78075.52475032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75544148
PAW double counting = 82364.02419541 -81967.42926278
entropy T*S EENTRO = 0.14518296
eigenvalues EBANDS = -5189.85324663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23185933 eV
energy without entropy = -846.37704229 energy(sigma->0) = -846.28025365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.5070126E-03 (-0.4165789E-05)
number of electron 560.0000303 magnetization
augmentation part 41.6702453 magnetization
Broyden mixing:
rms(total) = 0.21046E-02 rms(broyden)= 0.20988E-02
rms(prec ) = 0.24766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
6.6552 2.9264 2.5800 1.9541 1.9541 1.1167 1.1167 1.0766 1.0766 0.6315
0.6315 0.8412 0.8412 0.7656 0.4894 0.4894 0.5652 0.3384 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -78076.16577965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75448931
PAW double counting = 82366.07820024 -81969.48372808
entropy T*S EENTRO = 0.14525318
eigenvalues EBANDS = -5189.21138190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23236634 eV
energy without entropy = -846.37761952 energy(sigma->0) = -846.28078407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.3907128E-03 (-0.3709271E-05)
number of electron 560.0000303 magnetization
augmentation part 41.6702888 magnetization
Broyden mixing:
rms(total) = 0.24313E-02 rms(broyden)= 0.24280E-02
rms(prec ) = 0.28729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3791
6.9957 2.9136 2.6405 2.0893 1.4642 1.4642 0.9825 0.9825 1.0622 1.0442
1.0442 0.6317 0.6317 0.7611 0.7611 0.4892 0.4892 0.5762 0.3384 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -78076.77048553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75523652
PAW double counting = 82365.65100861 -81969.05686354
entropy T*S EENTRO = 0.14528168
eigenvalues EBANDS = -5188.60751535
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23275706 eV
energy without entropy = -846.37803873 energy(sigma->0) = -846.28118428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.7442554E-04 (-0.1706985E-05)
number of electron 560.0000303 magnetization
augmentation part 41.6702190 magnetization
Broyden mixing:
rms(total) = 0.13766E-02 rms(broyden)= 0.13735E-02
rms(prec ) = 0.15851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
7.3018 3.0562 2.5812 1.8840 1.8840 1.2249 1.2249 1.1713 1.1713 0.9268
0.9268 0.8426 0.8426 0.6316 0.6316 0.7112 0.4894 0.4894 0.5603 0.3384
0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -78076.78005022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75591947
PAW double counting = 82364.75262777 -81968.15846557
entropy T*S EENTRO = 0.14514192
eigenvalues EBANDS = -5188.59858541
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23283148 eV
energy without entropy = -846.37797340 energy(sigma->0) = -846.28121212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5718166E-04 (-0.1416331E-05)
number of electron 560.0000303 magnetization
augmentation part 41.6701528 magnetization
Broyden mixing:
rms(total) = 0.54470E-03 rms(broyden)= 0.52936E-03
rms(prec ) = 0.61894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
7.5845 3.4395 2.5641 2.2149 1.4936 1.4936 1.2093 1.2093 1.0396 1.0396
1.0233 0.8325 0.8325 0.8062 0.8062 0.6317 0.6317 0.4893 0.4893 0.5651
0.3384 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -78076.81381513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75621870
PAW double counting = 82364.60115765 -81968.00694912
entropy T*S EENTRO = 0.14505672
eigenvalues EBANDS = -5188.56513803
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23288866 eV
energy without entropy = -846.37794538 energy(sigma->0) = -846.28124090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3893156E-04 (-0.3120005E-06)
number of electron 560.0000303 magnetization
augmentation part 41.6701780 magnetization
Broyden mixing:
rms(total) = 0.52586E-03 rms(broyden)= 0.52304E-03
rms(prec ) = 0.60898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4393
7.8284 3.5851 2.5158 2.5158 1.7812 1.7812 1.1577 1.1577 1.0226 1.0226
1.0273 1.0273 0.8996 0.8996 0.6316 0.6316 0.7575 0.7575 0.4893 0.4893
0.5667 0.3384 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -78076.82099342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75577092
PAW double counting = 82363.84320261 -81967.24890779
entropy T*S EENTRO = 0.14503627
eigenvalues EBANDS = -5188.55761674
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23292759 eV
energy without entropy = -846.37796386 energy(sigma->0) = -846.28127302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1605158E-04 (-0.1912976E-06)
number of electron 560.0000303 magnetization
augmentation part 41.6701921 magnetization
Broyden mixing:
rms(total) = 0.44990E-03 rms(broyden)= 0.44883E-03
rms(prec ) = 0.50812E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
7.8074 3.9822 2.5537 2.5537 1.9516 1.9516 1.2589 1.2589 1.0614 1.0614
1.0349 1.0349 0.8858 0.8858 0.6317 0.6317 0.7986 0.7986 0.7987 0.4893
0.4893 0.5631 0.3384 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -78076.81516738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75570234
PAW double counting = 82363.17693059 -81966.58248233
entropy T*S EENTRO = 0.14501382
eigenvalues EBANDS = -5188.56352125
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23294365 eV
energy without entropy = -846.37795746 energy(sigma->0) = -846.28128159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.8823474E-05 (-0.1142396E-06)
number of electron 560.0000303 magnetization
augmentation part 41.6701921 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46063.93340956
-Hartree energ DENC = -78076.80353111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75576896
PAW double counting = 82362.86833763 -81966.27377329
entropy T*S EENTRO = 0.14500869
eigenvalues EBANDS = -5188.57534391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23295247 eV
energy without entropy = -846.37796116 energy(sigma->0) = -846.28128870
--------------------------------------------------------------------------------------------------------
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 -90.0890 2 -90.1041 3 -90.0862 4 -89.9026 5 -89.9577
6 -90.0924 7 -90.2708 8 -90.0246 9 -90.0543 10 -89.7224
11 -89.9023 12 -90.2129 13 -90.0900 14 -90.0771 15 -90.2230
16 -90.0620 17 -91.0033 18 -89.9060 19 -90.1920 20 -90.0584
21 -90.2546 22 -90.0124 23 -89.9832 24 -90.4406 25 -89.9072
26 -90.3533 27 -90.0690 28 -91.0973 29 -90.6290 30 -90.4201
31 -90.3286 32 -75.4552 33 -76.0925 34 -75.9763 35 -76.0145
36 -76.4507 37 -75.9335 38 -75.9692 39 -75.5870 40 -75.9705
41 -76.1111 42 -75.9918 43 -75.6953 44 -75.9656 45 -76.1900
46 -75.9375 47 -76.4957 48 -75.4368 49 -75.9162 50 -75.9293
51 -75.9205 52 -76.4383 53 -76.0303 54 -75.9882 55 -76.0965
56 -75.9775 57 -76.1259 58 -75.9876 59 -76.1656 60 -75.9230
61 -75.8897 62 -76.3686 63 -75.4440 64 -76.2768 65 -75.9351
66 -76.7066 67 -76.4823 68 -76.2059 69 -75.9319 70 -76.3913
71 -75.9886 72 -76.1969 73 -75.9827 74 -76.3304 75 -76.0110
76 -76.5423 77 -76.0617 78 -76.1429 79 -75.4411 80 -75.8862
81 -75.9136 82 -76.4186 83 -76.4880 84 -75.9951 85 -75.9631
86 -76.7348 87 -75.9976 88 -76.3126 89 -75.9944 90 -76.2239
91 -75.9400 92 -75.8690 93 -75.9575 94 -76.0604 95 -76.2010
96 -76.2748 97 -76.0961 98 -76.1913 99 -75.7334 100 -75.7908
101 -76.0653 102 -38.9356 103 -40.6820 104 -38.9490 105 -40.6626
106 -38.9177 107 -40.7068 108 -38.9355 109 -40.7148 110 -40.2656
111 -40.1684 112 -40.4475 113 -40.0326 114 -39.9000 115 -40.1261
116 -39.8835 117 -39.6845
E-fermi : -2.2864 XC(G=0): -6.1312 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2093 2.00000
2 -21.6760 2.00000
3 -21.6407 2.00000
4 -21.5228 2.00000
5 -21.4900 2.00000
6 -21.3752 2.00000
7 -21.3641 2.00000
8 -21.3289 2.00000
9 -21.2968 2.00000
10 -21.2664 2.00000
11 -21.2558 2.00000
12 -21.2389 2.00000
13 -21.1846 2.00000
14 -21.0904 2.00000
15 -21.0614 2.00000
16 -20.9529 2.00000
17 -20.9012 2.00000
18 -20.8902 2.00000
19 -20.8389 2.00000
20 -20.8082 2.00000
21 -20.7589 2.00000
22 -20.7507 2.00000
23 -20.7314 2.00000
24 -20.6834 2.00000
25 -20.5849 2.00000
26 -20.5084 2.00000
27 -20.4400 2.00000
28 -20.4025 2.00000
29 -20.3446 2.00000
30 -20.3175 2.00000
31 -20.2905 2.00000
32 -20.2633 2.00000
33 -20.2381 2.00000
34 -20.1718 2.00000
35 -20.1568 2.00000
36 -20.0989 2.00000
37 -20.0906 2.00000
38 -20.0689 2.00000
39 -20.0379 2.00000
40 -20.0249 2.00000
41 -20.0161 2.00000
42 -19.9445 2.00000
43 -19.9173 2.00000
44 -19.8818 2.00000
45 -19.8650 2.00000
46 -19.8293 2.00000
47 -19.8134 2.00000
48 -19.7954 2.00000
49 -19.7422 2.00000
50 -19.7158 2.00000
51 -19.7099 2.00000
52 -19.7032 2.00000
53 -19.6942 2.00000
54 -19.6710 2.00000
55 -19.6599 2.00000
56 -19.6529 2.00000
57 -19.6471 2.00000
58 -19.6227 2.00000
59 -19.6205 2.00000
60 -19.6150 2.00000
61 -19.6103 2.00000
62 -19.6030 2.00000
63 -19.5989 2.00000
64 -19.5826 2.00000
65 -19.5691 2.00000
66 -19.5494 2.00000
67 -19.5355 2.00000
68 -19.5274 2.00000
69 -19.5244 2.00000
70 -19.3684 2.00000
71 -11.5254 2.00000
72 -11.1005 2.00000
73 -11.0141 2.00000
74 -10.7677 2.00000
75 -10.7519 2.00000
76 -10.7169 2.00000
77 -10.6990 2.00000
78 -10.6630 2.00000
79 -10.6112 2.00000
80 -10.5335 2.00000
81 -10.3361 2.00000
82 -9.9489 2.00000
83 -9.9332 2.00000
84 -9.9092 2.00000
85 -9.7694 2.00000
86 -9.7608 2.00000
87 -9.7369 2.00000
88 -9.7343 2.00000
89 -9.6728 2.00000
90 -9.5955 2.00000
91 -9.5433 2.00000
92 -9.2990 2.00000
93 -9.0466 2.00000
94 -8.8849 2.00000
95 -8.8658 2.00000
96 -8.7795 2.00000
97 -8.7401 2.00000
98 -8.7304 2.00000
99 -8.6937 2.00000
100 -8.6281 2.00000
101 -8.5546 2.00000
102 -8.4998 2.00000
103 -8.4478 2.00000
104 -8.3145 2.00000
105 -8.2991 2.00000
106 -8.2455 2.00000
107 -8.1565 2.00000
108 -8.1077 2.00000
109 -8.0132 2.00000
110 -8.0032 2.00000
111 -7.9971 2.00000
112 -7.9687 2.00000
113 -7.8982 2.00000
114 -7.8849 2.00000
115 -7.8609 2.00000
116 -7.8134 2.00000
117 -7.8021 2.00000
118 -7.7849 2.00000
119 -7.7524 2.00000
120 -7.7084 2.00000
121 -7.6848 2.00000
122 -7.6455 2.00000
123 -7.6348 2.00000
124 -7.5920 2.00000
125 -7.5829 2.00000
126 -7.5284 2.00000
127 -7.5090 2.00000
128 -7.4729 2.00000
129 -7.4637 2.00000
130 -7.4444 2.00000
131 -7.3894 2.00000
132 -7.3689 2.00000
133 -7.3218 2.00000
134 -7.3176 2.00000
135 -7.2945 2.00000
136 -7.2232 2.00000
137 -7.1701 2.00000
138 -7.1474 2.00000
139 -7.0186 2.00000
140 -6.9168 2.00000
141 -6.7334 2.00000
142 -6.3494 2.00000
143 -6.0454 2.00000
144 -5.8294 2.00000
145 -5.7204 2.00000
146 -5.6761 2.00000
147 -5.6427 2.00000
148 -5.5663 2.00000
149 -5.5094 2.00000
150 -5.4716 2.00000
151 -5.4196 2.00000
152 -5.4023 2.00000
153 -5.3689 2.00000
154 -5.3332 2.00000
155 -5.3160 2.00000
156 -5.2803 2.00000
157 -5.2655 2.00000
158 -5.2537 2.00000
159 -5.2275 2.00000
160 -5.2131 2.00000
161 -5.2041 2.00000
162 -5.1592 2.00000
163 -5.1342 2.00000
164 -5.1116 2.00000
165 -5.0892 2.00000
166 -5.0872 2.00000
167 -5.0629 2.00000
168 -4.9846 2.00000
169 -4.9732 2.00000
170 -4.9444 2.00000
171 -4.9071 2.00000
172 -4.8959 2.00000
173 -4.8718 2.00000
174 -4.8299 2.00000
175 -4.8140 2.00000
176 -4.8062 2.00000
177 -4.7759 2.00000
178 -4.7449 2.00000
179 -4.6982 2.00000
180 -4.6835 2.00000
181 -4.6630 2.00000
182 -4.6385 2.00000
183 -4.6288 2.00000
184 -4.6093 2.00000
185 -4.5717 2.00000
186 -4.5487 2.00000
187 -4.5394 2.00000
188 -4.5269 2.00000
189 -4.5230 2.00000
190 -4.5050 2.00000
191 -4.4904 2.00000
192 -4.4410 2.00000
193 -4.4169 2.00000
194 -4.3977 2.00000
195 -4.3857 2.00000
196 -4.3747 2.00000
197 -4.3326 2.00000
198 -4.3266 2.00000
199 -4.3106 2.00000
200 -4.2679 2.00000
201 -4.2329 2.00000
202 -4.2051 2.00000
203 -4.1719 2.00000
204 -4.1507 2.00000
205 -4.1312 2.00000
206 -4.1217 2.00000
207 -4.0997 2.00000
208 -4.0798 2.00000
209 -4.0654 2.00000
210 -4.0440 2.00000
211 -4.0312 2.00000
212 -4.0137 2.00000
213 -3.9716 2.00000
214 -3.9297 2.00000
215 -3.8861 2.00000
216 -3.8553 2.00000
217 -3.8532 2.00000
218 -3.7936 2.00000
219 -3.7784 2.00000
220 -3.7596 2.00000
221 -3.7530 2.00000
222 -3.7426 2.00000
223 -3.7189 2.00000
224 -3.6831 2.00000
225 -3.6548 2.00000
226 -3.6277 2.00000
227 -3.6135 2.00000
228 -3.5919 2.00000
229 -3.5847 2.00000
230 -3.5636 2.00000
231 -3.5467 2.00000
232 -3.5420 2.00000
233 -3.5284 2.00000
234 -3.5110 2.00000
235 -3.4620 2.00000
236 -3.4347 2.00000
237 -3.4034 2.00000
238 -3.3925 2.00000
239 -3.3773 2.00000
240 -3.3533 2.00000
241 -3.3472 2.00000
242 -3.3162 2.00000
243 -3.2817 2.00000
244 -3.2679 2.00000
245 -3.2334 2.00000
246 -3.1958 2.00000
247 -3.1623 2.00000
248 -3.1588 2.00000
249 -3.1465 2.00000
250 -3.1324 2.00000
251 -3.1138 2.00000
252 -3.1036 2.00000
253 -3.0668 2.00000
254 -3.0518 2.00000
255 -3.0373 2.00000
256 -2.9982 2.00001
257 -2.9808 2.00001
258 -2.9460 2.00003
259 -2.9434 2.00003
260 -2.9344 2.00005
261 -2.9237 2.00006
262 -2.8821 2.00021
263 -2.8688 2.00030
264 -2.8433 2.00059
265 -2.8388 2.00066
266 -2.7639 2.00378
267 -2.7532 2.00471
268 -2.7261 2.00800
269 -2.6941 2.01410
270 -2.6504 2.02733
271 -2.6489 2.02792
272 -2.5890 2.05412
273 -2.5327 2.07090
274 -2.5252 2.07061
275 -2.4934 2.05680
276 -2.4783 2.04081
277 -2.4416 1.96729
278 -2.4355 1.94940
279 -2.3866 1.74139
280 -2.3771 1.68697
281 2.6633 -0.00000
282 3.1250 0.00000
283 3.6403 0.00000
284 4.0008 0.00000
285 4.3821 0.00000
286 4.4050 0.00000
287 4.5121 0.00000
288 4.5839 0.00000
289 4.6356 0.00000
290 4.8264 0.00000
291 4.9608 0.00000
292 5.0050 0.00000
293 5.1151 0.00000
294 5.2849 0.00000
295 5.3047 0.00000
296 5.3713 0.00000
297 5.3985 0.00000
298 5.4431 0.00000
299 5.5283 0.00000
300 5.5438 0.00000
301 5.5852 0.00000
302 5.6629 0.00000
303 5.7827 0.00000
304 5.8212 0.00000
305 5.8556 0.00000
306 5.9317 0.00000
307 6.0145 0.00000
308 6.0890 0.00000
309 6.1402 0.00000
310 6.2195 0.00000
311 6.2354 0.00000
312 6.2905 0.00000
313 6.3465 0.00000
314 6.3783 0.00000
315 6.4125 0.00000
316 6.4532 0.00000
317 6.4880 0.00000
318 6.4900 0.00000
319 6.5541 0.00000
320 6.5591 0.00000
321 6.6064 0.00000
322 6.6174 0.00000
323 6.6415 0.00000
324 6.6859 0.00000
325 6.7079 0.00000
326 6.7469 0.00000
327 6.8002 0.00000
328 6.8134 0.00000
329 6.8728 0.00000
330 6.8760 0.00000
331 6.9073 0.00000
332 6.9409 0.00000
333 6.9663 0.00000
334 7.0090 0.00000
335 7.0358 0.00000
336 7.0622 0.00000
337 7.1022 0.00000
338 7.1177 0.00000
339 7.1633 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1907 2.00000
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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 57506.40400 57473.75335-68916.41254 -11.88471 301.83724 -136.45785
Hartree 67614.34505 67252.81605-56790.21819 23.50302 304.73189 -33.97880
E(xc) -2610.90421 -2609.16454 -2610.59350 0.78252 -0.14840 -0.34519
Local ************************117816.61596 11.76381 -612.49754 127.98374
n-local -803.44957 -795.28427 -778.29725 -9.73476 -1.12315 -3.69220
augment 337.07374 331.34934 328.77191 -0.26155 0.49317 3.06445
Kinetic 10558.23551 10466.23993 10423.61690 -5.80325 6.04193 46.11769
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -16.5071392 -26.1912441 -42.9195195 8.3650767 -0.6648471 2.6918349
in kB -11.8891290 -18.8640245 -30.9124250 6.0248765 -0.4788506 1.9387715
external PRESSURE = -20.5551928 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.412E-03 -.162E-03 -.169E-02
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0.743E+01 0.619E+02 -.126E+03 -.117E+02 -.777E+02 0.112E+03 0.551E+01 0.155E+02 0.124E+02 -.169E-02 -.636E-03 -.119E-02
0.553E+01 -.823E+02 0.643E+03 -.835E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.510E+01 -.240E-03 -.430E-03 -.653E-03
-.634E+01 -.145E+03 -.321E+03 -.832E+00 0.166E+03 0.335E+03 0.715E+01 -.211E+02 -.136E+02 0.233E-04 0.125E-03 -.106E-02
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0.112E+02 0.213E+03 -.902E+03 -.177E+02 -.236E+03 0.917E+03 0.671E+01 0.229E+02 -.151E+02 0.363E-03 0.226E-03 0.125E-02
-.145E+02 -.617E+02 0.290E+03 0.180E+02 0.780E+02 -.299E+03 -.338E+01 -.163E+02 0.897E+01 0.131E-03 -.161E-03 -.234E-02
0.784E+02 0.128E+03 -.994E+03 -.902E+02 -.131E+03 0.102E+04 0.116E+02 0.346E+01 -.291E+02 0.580E-03 0.179E-03 0.248E-02
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0.450E+02 -.577E+02 -.111E+03 -.562E+02 0.700E+02 0.126E+03 0.109E+02 -.122E+02 -.153E+02 0.201E-03 0.268E-03 -.190E-02
0.624E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.158E+02 0.121E+02 0.138E+02 -.389E-03 0.490E-03 -.192E-02
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0.445E+01 0.491E+02 0.702E+03 -.451E+01 -.641E+02 -.705E+03 0.159E+00 0.151E+02 0.361E+01 0.451E-03 0.644E-03 -.113E-02
0.469E+02 0.626E+02 -.181E+03 -.610E+02 -.756E+02 0.166E+03 0.132E+02 0.133E+02 0.176E+02 -.938E-03 0.430E-03 -.103E-02
0.120E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.873E-04 0.163E-03 -.659E-03
0.250E+02 0.155E+02 -.388E+03 -.348E+02 -.882E+01 0.400E+03 0.980E+01 -.675E+01 -.119E+02 -.108E-04 0.100E-03 -.107E-02
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0.525E+02 -.109E+03 -.643E+03 -.709E+02 0.110E+03 0.624E+03 0.184E+02 -.991E+00 0.194E+02 0.529E-03 -.747E-03 0.216E-02
-.233E+02 -.527E+02 0.302E+03 0.290E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.331E-04 0.371E-03 -.222E-02
0.555E+02 -.141E+03 -.821E+03 -.301E+02 0.129E+03 0.819E+03 -.260E+02 0.127E+02 0.268E+01 0.300E-03 -.299E-03 0.256E-02
0.568E+02 0.980E+02 -.914E+03 -.652E+02 -.100E+03 0.925E+03 0.854E+01 0.256E+01 -.115E+02 0.830E-03 0.207E-03 0.293E-02
0.229E+01 -.835E+01 -.493E+03 -.232E+02 0.329E+02 0.485E+03 0.208E+02 -.243E+02 0.756E+01 0.136E-02 -.175E-03 0.481E-03
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0.862E+02 -.150E+03 -.692E+03 -.983E+02 0.173E+03 0.666E+03 0.122E+02 -.230E+02 0.264E+02 -.541E-03 0.290E-03 0.131E-02
-.106E+03 0.945E+02 -.913E+03 0.978E+02 -.126E+03 0.932E+03 0.902E+01 0.316E+02 -.187E+02 0.283E-04 -.497E-03 0.199E-02
0.148E+03 -.132E+03 -.870E+03 -.176E+03 0.146E+03 0.855E+03 0.292E+02 -.150E+02 0.158E+02 0.495E-03 -.113E-02 0.234E-02
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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 -.144E-03 -.297E-03 0.981E-04
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.123E-03 0.136E-03 0.198E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.788E-05 0.211E-05 0.130E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.298E-04 -.829E-04 0.165E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.257E-04 -.303E-04 0.196E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.434E-04 0.911E-04 0.195E-03
-.305E+02 0.412E+02 -.277E+02 0.360E+02 -.447E+02 0.232E+02 -.545E+01 0.338E+01 0.456E+01 0.239E-03 -.967E-04 -.125E-03
0.461E+02 0.539E+02 -.952E+02 -.519E+02 -.585E+02 0.918E+02 0.579E+01 0.458E+01 0.334E+01 -.196E-03 -.597E-04 0.974E-04
0.478E+02 -.776E+02 -.145E+03 -.530E+02 0.844E+02 0.144E+03 0.506E+01 -.665E+01 0.562E+00 -.593E-04 0.624E-04 0.222E-03
-.246E+02 0.748E+02 -.161E+03 0.269E+02 -.824E+02 0.161E+03 -.233E+01 0.770E+01 -.352E+00 -.683E-04 -.653E-06 0.430E-03
0.281E+02 -.397E+01 -.197E+03 -.323E+02 0.142E+01 0.204E+03 0.428E+01 0.256E+01 -.649E+01 -.139E-03 -.721E-04 0.413E-03
-.816E+02 -.481E+02 -.153E+03 0.886E+02 0.530E+02 0.153E+03 -.677E+01 -.492E+01 -.500E+00 -.421E-03 -.444E-03 0.315E-03
-.871E+01 -.130E+02 -.192E+03 0.107E+02 0.128E+02 0.198E+03 -.230E+01 0.151E+00 -.704E+01 0.935E-04 -.191E-03 0.121E-03
0.486E+02 -.669E+02 -.197E+03 -.502E+02 0.694E+02 0.202E+03 0.207E+01 -.332E+01 -.609E+01 0.210E-04 -.962E-05 0.567E-03
-----------------------------------------------------------------------------------------------
-.948E+02 -.779E+02 0.485E+02 0.462E-12 0.853E-13 0.270E-11 0.948E+02 0.779E+02 -.484E+02 0.163E-02 -.417E-02 -.453E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.037404 0.043906 0.017840
3.59852 1.21201 7.19910 -0.071962 -0.054998 0.026450
2.96727 0.87548 14.28064 -0.167489 -0.090490 0.018284
0.93550 3.87752 3.50982 -0.019495 -0.007816 0.090969
0.86725 3.72603 10.84013 -0.051822 0.353648 -0.543965
3.38170 3.61775 5.35951 0.015234 0.011953 0.068393
3.34194 3.41249 12.59026 -0.035436 0.076459 0.061615
1.21249 6.15458 8.95201 -0.043742 -0.125612 0.105295
3.65594 6.08705 7.18763 0.008281 0.020533 0.115285
3.11320 5.81273 14.41340 -0.244517 -0.195778 -0.236989
1.06302 8.73520 3.43736 0.013372 -0.006413 0.095648
0.81718 8.54004 10.86348 0.212361 -0.107488 -0.116058
3.46113 8.49872 5.35635 -0.001524 -0.048041 0.092129
3.32781 8.19622 12.62542 -0.054487 0.041939 -0.002463
6.04509 1.69179 9.06343 0.067567 -0.088778 -0.238969
8.42924 0.96791 7.22369 0.079942 -0.006039 -0.007240
7.90243 1.19687 14.45963 0.113420 0.045349 0.004921
5.77098 3.59982 3.48316 0.012124 0.025217 0.077289
5.80366 4.14238 10.80307 -0.138403 0.872620 -0.236439
8.20936 3.39079 5.37960 0.034749 -0.002356 0.098950
8.12711 3.44501 12.56221 -0.040849 0.007896 -0.016287
6.11699 6.61877 9.02632 -0.045134 -0.063443 0.095235
8.49158 5.89577 7.15046 0.000757 0.033219 0.084593
7.90146 6.39890 15.29666 -0.101122 -0.026131 0.067847
5.84218 8.47711 3.46119 0.000283 0.015612 0.085793
5.70641 9.01642 10.85556 0.463809 -0.684210 0.587456
8.30775 8.28976 5.30811 0.004774 -0.009841 0.121665
8.15130 8.32814 12.78114 -0.052054 0.188730 -0.188996
9.39155 3.78327 15.24772 0.000567 -0.146117 -0.009190
5.27477 2.18779 15.28047 -0.130839 0.086143 0.113939
5.79012 4.91448 16.84845 -0.344224 0.237744 -0.349203
0.65333 0.17188 2.42458 -0.009216 -0.011382 -0.034720
0.74994 0.30361 10.27605 -0.109861 0.001984 -0.060424
2.89341 2.36961 6.29161 -0.002425 0.040210 -0.019166
2.95893 1.84394 12.95923 0.009034 0.043986 -0.117522
1.46045 2.64167 2.52413 0.009803 0.006593 -0.044856
1.47769 2.71859 9.72552 -0.030849 -0.091763 -0.023135
4.03057 4.79419 6.27937 0.011022 -0.108822 -0.059691
3.47088 4.29678 13.96187 -0.134173 0.041312 -0.244729
4.48867 3.03385 4.31613 0.056223 -0.022591 -0.049555
4.32554 3.67707 11.26406 -0.488002 -0.657804 1.340289
2.12600 4.26732 4.55778 -0.073061 0.019347 -0.053039
1.89397 3.96858 12.04404 -0.020885 -0.052711 0.009616
2.56083 0.70821 8.35057 0.041848 -0.000522 -0.026674
1.47724 0.70770 14.92478 -0.057989 0.033894 0.045902
0.09234 1.43359 7.87808 -0.023831 0.025114 -0.034189
8.73155 2.25209 15.42170 0.027102 0.047135 0.013538
0.45069 5.09392 2.57366 0.007383 -0.001862 -0.020946
0.64666 5.15975 10.10701 -0.249465 0.116184 -0.344466
2.96019 7.25541 6.28748 -0.022914 0.083122 -0.068381
3.67177 6.71994 13.17495 -0.126758 -0.018337 -0.119060
1.57142 7.45479 2.50207 0.003972 -0.014036 -0.036529
1.35941 7.60751 9.65855 -0.036309 0.081809 0.022554
4.06550 9.69238 6.28906 0.018814 -0.062838 -0.041182
3.63939 9.20589 13.86370 0.051791 -0.037412 -0.095777
4.59993 7.91068 4.35144 0.058000 0.007113 -0.044608
4.24174 8.50351 11.33393 0.340094 0.189536 -0.364901
2.23129 9.13437 4.50555 -0.068936 0.021784 -0.054650
1.77800 8.43144 12.17147 0.128686 0.019873 0.146283
2.65578 5.64968 8.40041 0.029802 0.018351 -0.056818
0.23574 6.28246 7.66394 0.002230 0.041794 -0.058068
8.98033 5.26167 15.89116 0.166136 -0.127649 0.160205
5.39286 9.64919 2.45196 0.026192 -0.018356 -0.029521
5.56414 0.80571 10.34677 0.075471 -0.056167 0.264653
7.92117 1.92295 6.01240 -0.026152 0.063686 -0.026464
7.62641 1.95409 13.02842 -0.067923 0.026507 0.003974
6.29447 2.33133 2.54012 -0.007897 -0.007076 -0.034633
6.37552 3.18754 9.61375 0.060741 -0.046022 0.204684
8.52188 4.35878 6.64657 -0.010151 -0.108296 -0.087722
8.94635 4.18358 13.73174 -0.003503 -0.006334 -0.083617
9.45771 3.23266 4.35854 0.093254 -0.016940 -0.079228
9.17844 3.20512 11.41567 1.205287 -0.299908 -1.798703
6.93539 3.97313 4.56129 -0.070232 0.019896 -0.052213
6.84085 4.25803 12.05623 -0.027802 -0.009142 -0.017053
7.34988 0.97375 8.43341 -0.105877 0.030615 0.072615
6.48335 1.03118 15.28484 0.199957 -0.081334 0.089243
4.90850 1.83569 7.92020 0.045541 0.017116 0.060755
3.84774 1.45767 15.53004 -0.214838 -0.038451 0.088429
5.35614 4.78866 2.48025 0.013156 0.010532 -0.048148
5.68422 5.66589 10.26642 -0.192289 0.026205 -0.305825
8.00619 6.80270 5.89388 -0.018442 0.075110 -0.067380
8.06210 6.98854 13.75119 -0.063074 0.083376 -0.150825
6.33458 7.19421 2.52223 0.012066 0.001606 -0.032686
6.27448 8.11851 9.63065 -0.022627 0.119610 -0.050893
8.62408 9.22829 6.60010 0.002333 -0.072573 -0.061184
8.61709 9.53811 13.91343 -0.187167 -0.009995 0.129635
9.55504 8.15649 4.28762 0.095012 -0.006842 -0.074710
9.08290 8.09782 11.38952 -0.904229 0.218264 1.993099
7.03777 8.88650 4.49301 -0.087429 0.049568 -0.077413
6.71690 8.84456 12.16846 -0.002857 -0.044288 0.026029
7.51958 6.08489 8.43223 -0.010717 -0.013455 -0.020863
6.44554 5.70632 15.53429 0.038307 -0.184200 0.186192
5.02470 6.66391 7.83341 -0.028351 0.016272 -0.074758
3.95680 5.94959 15.79710 -0.569642 0.772705 1.163196
5.33597 3.42015 16.31739 0.201332 0.057431 0.228874
5.28070 2.66864 13.70602 -0.069411 0.203335 -0.201025
8.09159 7.60657 16.37966 0.277921 0.235175 0.240607
1.17640 3.57034 15.75979 -0.083476 0.022967 -0.000900
1.57410 6.31942 14.64713 0.087806 0.013520 -0.062542
6.97624 4.53528 17.94534 0.370795 -0.172867 0.078848
4.76546 5.74360 17.90902 0.667825 -0.292403 1.448878
0.96103 1.11568 2.52083 -0.000840 -0.004803 0.005794
1.90207 2.92574 1.70741 0.006569 -0.011910 0.020172
0.89076 5.98822 2.57460 -0.001137 -0.009569 0.011310
2.00258 7.70348 1.66802 0.000756 -0.009511 0.035899
5.72800 0.84158 2.53904 0.001283 -0.014629 -0.012021
6.67070 2.59686 1.68494 0.001111 -0.005866 0.024601
5.73064 5.71084 2.54542 0.005609 -0.008020 0.008403
6.72419 7.44694 1.66909 0.007708 -0.013029 0.031861
5.97229 2.23366 13.16147 0.039797 -0.031895 -0.005755
0.79198 0.15441 14.49786 0.056334 0.036090 0.004301
7.49451 8.36389 16.28780 -0.061821 0.134567 0.041625
1.43856 2.62388 15.78902 -0.046152 0.106494 -0.013379
1.08648 5.99704 15.42784 0.022104 0.011976 -0.026063
7.74598 5.12204 17.98591 0.162512 0.039398 -0.029366
5.09869 5.70949 18.85521 -0.311429 -0.069186 -1.338966
3.63456 6.42834 16.62809 0.464685 -0.757777 -1.348919
-----------------------------------------------------------------------------------
total drift: 0.023828 0.003884 0.050875
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2329524700 eV
energy without entropy= -846.3779611626 energy(sigma->0) = -846.28128870
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.990 0.507 2.128
4 0.627 0.982 0.504 2.113
5 0.623 0.994 0.528 2.144
6 0.619 0.975 0.509 2.103
7 0.606 0.924 0.469 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.990 0.505 2.126
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.519 2.123
13 0.619 0.974 0.508 2.102
14 0.626 0.996 0.525 2.146
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.945 0.470 2.034
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.518 2.127
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.620 0.946 0.471 2.037
25 0.629 0.983 0.501 2.112
26 0.615 0.964 0.501 2.080
27 0.617 0.981 0.519 2.116
28 0.598 0.883 0.425 1.906
29 0.622 0.955 0.473 2.050
30 0.624 0.973 0.496 2.093
31 0.607 0.911 0.444 1.963
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.997 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 2.999 0.006 4.243
44 1.235 2.992 0.006 4.232
45 1.238 2.971 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.960 0.006 4.202
48 1.239 2.973 0.009 4.220
49 1.233 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.991 0.006 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.005 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.957 0.006 4.203
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 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.237 2.998 0.006 4.241
75 1.231 3.006 0.005 4.242
76 1.240 2.953 0.006 4.200
77 1.231 3.005 0.005 4.241
78 1.242 2.978 0.007 4.228
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 2.967 0.004 4.199
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.943 0.005 4.181
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.006 4.198
89 1.233 2.993 0.005 4.232
90 1.229 2.978 0.004 4.211
91 1.231 3.009 0.005 4.245
92 1.240 2.970 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.241 2.972 0.009 4.221
95 1.227 2.997 0.004 4.228
96 1.245 2.984 0.011 4.240
97 1.243 2.962 0.011 4.216
98 1.245 2.954 0.011 4.210
99 1.243 2.962 0.010 4.215
100 1.245 2.954 0.011 4.209
101 1.250 2.922 0.010 4.182
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.153
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.157
115 0.154 0.006 0.000 0.160
116 0.146 0.005 0.000 0.151
117 0.137 0.005 0.000 0.143
--------------------------------------------------
tot 108.10 239.25 16.09 363.43
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1096.505
User time (sec): 883.210
System time (sec): 213.295
Elapsed time (sec): 1097.198
Maximum memory used (kb): 952804.
Average memory used (kb): N/A
Minor page faults: 338366
Major page faults: 0
Voluntary context switches: 26015